#------------------------------------------------------------------------------
#$Date: 2019-05-16 07:29:43 +0300 (Thu, 16 May 2019) $
#$Revision: 215191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021622
loop_
_publ_author_name
'Li, Xiao-Fei'
'Cheng, Di'
'Meng, Xiang-Ru'
'Yang, Huai-Xia'
_publ_section_title
;
Effects of two benzenedicarboxylic acids on the construction of Cd^II^
coordination polymers incorporating a flexible N-donor ligand
;
_journal_coeditor_code LG3237
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619005758
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Cd (C8 H5 O4) Cl (C11 H10 N4)], H2 O'
_chemical_formula_moiety 'C19 H15 Cd Cl N4 O4, (H2 O)'
_chemical_formula_sum 'C19 H17 Cd Cl N4 O5'
_chemical_formula_weight 529.21
_chemical_name_systematic
'catena-Poly[[[di-\m-chlorido-bis[(2-carboxybenzoato-\k^2^O^1^,O^1'^)cadmium(II)]]-bis{\m-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole-\k^2^N:N'}] dihydrate]'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 64.87(3)
_cell_angle_beta 73.10(3)
_cell_angle_gamma 80.71(3)
_cell_formula_units_Z 2
_cell_length_a 8.5888(17)
_cell_length_b 11.372(2)
_cell_length_c 11.660(2)
_cell_measurement_reflns_used 3326
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.8644
_cell_measurement_theta_min 1.9800
_cell_volume 985.6(4)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type 'Rigaku Saturn'
_diffrn_measurement_method \w
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0264
_diffrn_reflns_av_unetI/netI 0.0431
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 9602
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.866
_diffrn_reflns_theta_min 1.980
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.284
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.9248
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour Colourless
_exptl_crystal_density_diffrn 1.783
_exptl_crystal_description Prism
_exptl_crystal_F_000 528
_exptl_crystal_size_max 0.190
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.160
_refine_diff_density_max 0.570
_refine_diff_density_min -0.397
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.060
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 262
_refine_ls_number_reflns 4646
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.060
_refine_ls_R_factor_all 0.0446
_refine_ls_R_factor_gt 0.0378
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0712
_refine_ls_wR_factor_ref 0.0746
_reflns_number_gt 4153
_reflns_number_total 4646
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lg3237sup1.cif
_cod_data_source_block I
_cod_database_code 2021622
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.792
_shelx_estimated_absorpt_t_max 0.821
_shelx_hkl_file
;
0 0 -2 378.00 5.35
0 0 2 380.78 5.34
0 0 -2 388.81 5.65
0 0 2 386.02 5.03
0 0 -3 634.54 8.84
0 0 3 626.33 9.20
0 0 -3 626.25 8.01
0 0 3 630.06 8.36
0 0 -4 35.69 2.40
0 0 4 38.46 1.81
0 0 -4 37.69 2.86
0 0 4 37.38 1.87
0 0 -5 234.59 10.46
0 0 -5 262.60 8.71
0 0 5 249.10 6.63
0 0 -6 980.74 17.82
0 0 -6 980.50 16.61
0 0 -7 401.53 12.54
0 0 -7 418.09 9.73
0 0 -8 177.00 10.63
0 0 -8 185.79 12.03
0 0 -9 69.11 6.02
0 0 -9 86.41 5.56
0 0 -10 56.85 6.86
0 0 -10 62.01 4.96
0 0 -11 2.77 2.96
0 0 -11 4.80 1.87
0 0 -12 1.27 2.24
0 0 -13 0.75 2.52
0 1 -13 3.01 2.22
0 1 -12 32.45 8.76
0 1 -11 62.19 12.18
0 1 -10 59.20 11.33
0 1 -10 59.46 7.82
0 1 -9 4.53 2.17
0 1 -9 5.93 1.63
0 1 -8 31.53 7.59
0 1 -8 41.36 4.77
0 1 -7 30.53 3.81
0 1 -7 28.21 3.58
0 1 -6 113.52 6.92
0 1 -6 95.00 6.41
0 -1 6 87.01 5.65
0 1 -5 2.39 2.23
0 1 -5 1.23 1.06
0 -1 5 1.63 1.44
0 1 -4 50.75 5.95
0 1 -4 51.57 2.71
0 -1 4 52.82 4.64
0 1 -3 109.99 6.47
0 1 -3 115.06 2.40
0 -1 3 114.97 2.53
0 1 -2 147.70 3.64
0 -1 2 154.29 3.32
0 1 -2 150.85 2.63
0 -1 2 154.19 2.80
0 1 -1 63.16 1.76
0 -1 1 66.80 2.16
0 1 -1 67.83 1.04
0 1 0 699.43 7.56
0 -1 0 693.54 7.47
0 1 0 699.90 7.26
0 -1 0 676.29 7.39
0 1 0 685.10 7.41
0 1 1 361.45 4.05
0 -1 -1 357.22 4.42
0 1 1 359.10 4.50
0 1 2 2738.62 28.66
0 -1 -3 515.46 7.49
0 1 3 513.36 7.23
0 -1 -3 523.29 7.48
0 1 3 514.58 7.10
0 -1 -4 470.05 7.32
0 1 4 434.32 8.29
0 -1 -4 456.91 7.82
0 1 4 453.70 6.85
0 -1 -5 806.04 14.35
0 -1 -5 803.67 15.08
0 1 5 819.33 14.73
0 -1 -6 781.63 15.47
0 -1 -6 828.01 15.67
0 -1 -7 464.25 11.32
0 -1 -7 467.33 10.80
0 -1 -8 363.55 13.40
0 -1 -8 356.35 13.19
0 -1 -9 280.98 12.80
0 -1 -9 303.96 13.76
0 -1 -10 80.34 9.20
0 -1 -10 76.99 5.89
0 -1 -11 42.58 12.65
0 -1 -11 41.56 4.44
0 -1 -12 56.28 7.49
0 -1 -12 53.95 8.02
0 -1 -13 18.01 7.22
0 2 -12 63.06 5.66
0 2 -11 86.89 6.38
0 2 -10 98.31 10.48
0 2 -9 77.22 6.04
0 2 -9 73.60 4.43
0 2 -8 46.88 9.42
0 2 -8 39.23 5.67
0 2 -7 191.22 9.67
0 -2 7 193.71 8.56
0 2 -6 106.82 7.01
0 2 -6 104.92 5.39
0 -2 6 95.54 3.92
0 2 -5 798.86 15.40
0 2 -5 786.81 12.57
0 -2 5 782.69 12.42
0 2 -4 542.60 11.31
0 2 -4 559.76 9.75
0 -2 4 563.51 10.20
0 2 -3 699.19 12.55
0 2 -3 689.01 10.60
0 -2 3 722.08 11.10
0 2 -2 11.92 1.95
0 -2 2 7.98 3.01
0 2 -2 8.26 0.86
0 -2 2 8.43 1.15
0 2 -1 17.63 1.62
0 -2 1 13.43 1.35
0 2 0 45.41 1.37
0 -2 0 51.38 1.58
0 -2 0 48.90 1.07
0 2 0 49.20 1.45
0 -2 0 47.53 2.26
0 2 0 44.63 1.45
0 -2 -1 421.26 4.85
0 2 1 411.46 4.75
0 -2 -1 400.31 5.35
0 2 1 402.04 5.23
0 -2 -1 407.43 5.39
0 2 1 415.59 5.37
0 -2 -2 60.85 1.61
0 2 2 59.49 1.48
0 -2 -2 58.77 3.32
0 2 2 55.37 1.87
0 -2 -3 58.31 2.04
0 2 3 65.01 2.03
0 -2 -3 62.13 2.29
0 2 3 58.31 3.13
0 -2 -4 4.47 2.18
0 2 4 0.59 1.29
0 -2 -4 4.93 1.91
0 2 4 3.44 0.97
0 -2 -5 86.87 3.55
0 2 5 90.58 2.92
0 -2 -5 93.76 3.51
0 -2 -6 49.13 3.17
0 -2 -6 46.66 3.24
0 -2 -7 148.54 6.49
0 -2 -7 153.38 7.70
0 -2 -8 66.87 5.56
0 -2 -8 76.51 5.04
0 -2 -9 201.30 9.69
0 -2 -9 204.70 14.47
0 -2 -10 1.73 2.48
0 -2 -10 1.32 1.89
0 -2 -11 44.61 4.68
0 -2 -11 73.25 10.83
0 -2 -12 21.01 8.34
0 -2 -12 14.74 7.27
0 -2 -13 53.45 5.52
0 -2 -13 43.16 5.01
0 -2 -14 47.22 5.38
0 3 -11 33.23 4.19
0 3 -10 49.74 13.99
0 3 -9 113.00 11.05
0 3 -8 75.77 13.01
0 3 -8 77.16 5.39
0 3 -7 47.51 4.34
0 3 -7 39.23 4.07
0 -3 7 33.91 4.93
0 3 -6 136.28 7.92
0 3 -6 117.60 6.03
0 -3 6 109.33 5.70
0 3 -5 996.49 19.77
0 3 -5 985.69 16.73
0 -3 5 966.64 16.18
0 3 -4 835.28 17.47
0 3 -4 864.96 12.68
0 -3 4 865.66 12.69
0 3 -3 1298.30 22.85
0 3 -3 1333.20 20.93
0 -3 3 1346.72 21.10
0 3 -2 755.37 13.08
0 -3 2 735.75 13.50
0 3 -1 615.05 8.49
0 -3 1 604.66 8.16
0 3 -1 604.48 6.40
0 3 -1 605.36 6.38
0 -3 1 595.90 8.22
0 3 0 11.02 1.04
0 -3 0 7.08 3.04
0 -3 0 9.71 0.85
0 3 0 10.14 1.52
0 -3 0 7.44 2.77
0 3 0 11.22 1.70
0 3 1 2262.25 23.53
0 3 1 2170.21 23.03
0 -3 -1 2245.64 24.47
0 3 1 2162.61 23.45
0 -3 -2 3014.28 32.11
0 3 2 3130.22 33.36
0 3 2 3151.38 33.41
0 -3 -3 661.48 7.99
0 3 3 650.51 7.87
0 -3 -3 660.43 9.60
0 3 3 656.45 9.19
0 -3 -4 962.80 15.15
0 3 4 964.89 15.07
0 -3 -4 958.84 16.37
0 3 4 990.90 16.44
0 -3 -5 660.00 11.44
0 3 5 653.08 11.26
0 -3 -5 640.04 11.92
0 -3 -6 50.61 2.92
0 -3 -6 48.34 3.00
0 -3 -7 6.44 3.63
0 -3 -7 9.47 4.07
0 -3 -8 3.35 1.63
0 -3 -8 3.78 2.36
0 -3 -9 2.46 1.27
0 -3 -9 -0.35 1.73
0 -3 -10 88.30 6.00
0 -3 -10 106.94 12.17
0 -3 -11 4.96 2.68
0 -3 -11 1.32 1.90
0 -3 -12 29.29 3.68
0 -3 -12 38.30 7.09
0 -3 -13 17.27 3.35
0 -3 -13 9.09 3.96
0 -3 -14 8.18 2.30
0 -3 -14 4.50 2.56
0 4 -11 3.65 3.97
0 4 -10 6.27 2.85
0 4 -9 3.25 2.54
0 4 -8 0.05 0.97
0 4 -7 14.55 4.56
0 4 -6 43.82 9.19
0 4 -6 37.87 1.90
0 -4 6 32.74 1.92
0 4 -5 88.11 10.35
0 4 -5 72.29 3.51
0 -4 5 73.42 3.56
0 4 -4 500.37 13.03
0 4 -3 676.31 13.52
0 4 -2 394.40 11.51
0 -4 2 374.87 9.55
0 4 -1 11.64 2.62
0 -4 1 8.69 3.14
0 4 -1 9.79 0.76
0 4 -1 12.50 0.61
0 -4 1 11.40 1.96
0 4 0 130.77 4.16
0 -4 0 123.39 2.84
0 -4 0 121.35 2.61
0 4 0 130.92 2.33
0 -4 0 121.01 3.20
0 4 0 120.95 2.98
0 4 1 456.42 5.94
0 4 1 460.96 6.09
0 -4 -1 451.98 6.34
0 4 1 458.85 6.26
0 -4 -1 459.91 7.11
0 4 1 462.59 6.90
0 4 2 2390.18 24.88
0 -4 -2 2306.45 25.39
0 4 2 2350.00 25.74
0 -4 -2 2383.16 26.80
0 4 2 2307.11 25.40
0 -4 -3 3590.01 77.31
0 4 3 3515.74 52.06
0 4 3 3467.27 51.27
0 -4 -4 2672.91 39.17
0 4 4 2784.75 40.73
0 -4 -4 2756.79 42.09
0 -4 -5 333.69 8.42
0 4 5 344.92 8.46
0 -4 -5 347.46 9.62
0 -4 -6 267.89 7.74
0 4 6 276.68 7.73
0 -4 -6 275.09 8.64
0 -4 -7 256.98 8.96
0 -4 -7 254.88 11.06
0 -4 -8 88.04 5.39
0 -4 -8 100.44 8.71
0 -4 -9 167.68 8.17
0 -4 -9 152.24 9.99
0 -4 -10 376.01 14.25
0 -4 -10 313.84 20.69
0 -4 -11 149.65 7.20
0 -4 -11 144.85 14.54
0 -4 -12 72.25 4.65
0 -4 -12 94.34 13.58
0 -4 -13 9.77 2.86
0 -4 -13 4.62 1.67
0 -4 -14 -0.18 1.55
0 5 -10 4.56 4.48
0 5 -9 49.86 7.49
0 5 -8 129.84 21.65
0 5 -7 123.58 7.94
0 5 -6 9.59 3.96
0 5 -5 2.09 2.67
0 5 -4 4.03 4.04
0 5 -3 -0.22 1.85
0 -5 3 2.99 2.10
0 5 -2 107.91 8.42
0 -5 2 99.11 5.49
0 5 -1 12.81 4.25
0 5 -1 14.04 1.47
0 5 -1 10.98 1.09
0 -5 1 16.63 1.85
0 5 0 43.44 2.31
0 -5 0 45.91 2.15
0 5 0 48.20 1.77
0 -5 0 45.10 2.62
0 5 0 48.69 2.31
0 5 1 55.66 1.87
0 5 1 51.85 1.94
0 -5 -1 50.44 1.94
0 5 1 52.36 1.86
0 -5 -1 53.30 5.04
0 5 1 54.54 2.13
0 5 2 70.47 1.90
0 5 2 70.70 1.86
0 -5 -2 65.21 2.59
0 5 2 67.79 2.92
0 -5 -2 70.78 4.04
0 5 2 70.19 2.46
0 -5 -3 341.08 7.91
0 5 3 334.28 7.71
0 -5 -3 332.03 6.06
0 5 3 333.87 5.95
0 -5 -3 329.82 6.46
0 -5 -4 1491.04 24.03
0 5 4 1459.11 23.44
0 -5 -4 1441.66 25.04
0 -5 -5 101.74 3.19
0 5 5 105.65 3.48
0 -5 -5 99.98 4.19
0 -5 -6 166.46 5.33
0 5 6 158.64 4.90
0 -5 -6 169.01 6.68
0 -5 -7 23.25 2.26
0 5 7 19.39 1.99
0 -5 -7 18.89 6.44
0 -5 -8 288.17 8.73
0 -5 -8 280.34 8.15
0 -5 -9 255.11 10.34
0 -5 -9 219.99 15.26
0 -5 -10 274.04 10.78
0 -5 -10 283.64 21.67
0 -5 -11 44.50 3.55
0 -5 -11 46.58 5.24
0 -5 -12 87.95 6.26
0 -5 -12 97.11 16.87
0 -5 -13 85.73 5.12
0 -5 -13 83.53 7.63
0 -5 -14 32.22 3.71
0 -5 -14 34.44 7.98
0 6 -9 30.67 12.90
0 6 -8 109.61 10.81
0 6 -7 188.83 10.53
0 6 -6 93.56 10.20
0 6 -5 101.19 6.65
0 6 -4 116.45 6.54
0 -6 4 119.32 6.19
0 6 -3 174.51 8.87
0 -6 3 164.27 8.60
0 6 -2 578.43 12.36
0 -6 2 572.50 11.98
0 6 -1 529.54 12.81
0 6 -1 531.87 7.87
0 6 -1 542.29 8.01
0 -6 1 547.07 10.62
0 6 0 1246.74 19.57
0 -6 0 1259.52 18.29
0 6 0 1258.89 18.37
0 -6 0 1283.75 20.94
0 6 1 360.49 9.35
0 6 1 369.02 9.92
0 -6 -1 370.29 9.16
0 6 1 384.14 9.24
0 -6 -1 349.78 9.32
0 6 2 14.32 1.09
0 6 2 18.58 3.43
0 -6 -2 16.70 4.37
0 6 2 15.66 3.76
0 -6 -2 17.47 4.95
0 6 3 32.13 1.34
0 -6 -3 34.09 4.58
0 -6 -3 32.11 3.30
0 -6 -4 0.84 0.43
0 6 4 1.43 0.69
0 -6 -4 0.76 1.61
0 -6 -5 6.26 1.79
0 6 5 4.08 1.28
0 -6 -5 4.95 4.19
0 -6 -6 40.13 1.91
0 6 6 34.49 1.89
0 -6 -6 34.55 3.08
0 -6 -7 120.42 6.30
0 6 7 114.51 5.74
0 -6 -7 114.61 7.08
0 -6 -8 6.45 1.96
0 -6 -8 7.10 5.23
0 -6 -9 16.11 1.96
0 -6 -9 26.16 8.79
0 -6 -10 37.96 2.75
0 -6 -10 53.86 7.23
0 -6 -11 13.67 6.29
0 -6 -11 20.44 6.24
0 -6 -12 24.66 5.39
0 -6 -12 37.09 7.91
0 -6 -13 4.60 2.93
0 -6 -13 7.49 3.35
0 -6 -14 3.82 2.98
0 7 -9 11.09 3.13
0 -7 9 7.00 2.14
0 7 -8 86.41 9.50
0 -7 8 88.75 8.96
0 7 -7 91.11 6.90
0 -7 7 107.24 5.55
0 7 -6 56.79 6.81
0 -7 6 41.47 3.61
0 7 -5 120.94 9.23
0 -7 5 109.50 5.54
0 7 -4 20.92 5.56
0 -7 4 14.91 6.10
0 7 -3 155.47 10.05
0 -7 3 178.37 7.83
0 7 -2 496.42 17.37
0 -7 2 520.85 16.85
0 7 -1 383.68 9.45
0 7 -1 377.26 6.54
0 7 -1 379.98 6.53
0 -7 1 376.06 8.97
0 7 0 425.84 9.16
0 7 0 408.67 7.56
0 7 0 411.12 7.78
0 -7 0 439.70 9.76
0 7 1 373.90 8.48
0 7 1 362.70 8.09
0 -7 -1 386.66 7.74
0 7 1 363.88 7.36
0 -7 -1 375.63 8.67
0 7 2 650.54 10.51
0 7 2 672.58 11.14
0 -7 -2 683.89 11.67
0 7 2 636.01 10.87
0 -7 -2 660.49 12.96
0 7 3 525.89 8.82
0 7 3 507.81 8.84
0 -7 -3 518.57 10.08
0 -7 -3 522.07 10.57
0 -7 -4 852.02 14.23
0 7 4 840.61 14.09
0 -7 -4 824.48 16.12
0 -7 -5 915.06 15.41
0 7 5 936.03 15.62
0 -7 -5 934.77 18.05
0 -7 -6 397.00 8.25
0 7 6 400.71 7.73
0 -7 -6 404.04 10.22
0 -7 -7 118.01 5.48
0 7 7 110.34 5.32
0 -7 -7 120.19 10.39
0 -7 -8 198.61 8.27
0 -7 -8 213.65 9.91
0 -7 -9 75.43 3.88
0 -7 -9 72.60 8.96
0 -7 -10 74.43 5.31
0 -7 -10 61.35 6.16
0 -7 -11 2.75 1.60
0 -7 -11 1.67 1.97
0 -7 -12 16.03 2.54
0 -7 -12 6.23 2.68
0 -7 -13 0.21 1.13
0 -7 -13 1.25 2.57
0 -7 -14 15.19 2.47
0 -7 -14 20.26 7.95
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-11 -2 -3 55.27 8.04
11 2 3 56.11 6.27
-11 -2 -4 57.09 7.94
11 2 4 63.11 6.16
-11 -2 -5 70.00 15.54
11 2 5 79.12 8.73
-11 -2 -6 20.28 7.44
11 2 6 22.22 5.51
-11 -2 -7 68.44 6.95
11 2 7 60.83 11.96
-11 -3 -2 17.39 4.64
11 3 2 21.12 5.78
-11 -3 -3 34.28 5.45
11 3 3 21.89 11.09
-11 -3 -4 81.44 11.22
11 3 4 93.37 7.87
-11 -3 -5 26.86 10.96
11 3 5 22.71 8.71
-11 -3 -6 10.00 4.95
11 3 6 10.11 4.36
-11 -3 -7 58.93 7.48
11 3 7 52.58 20.27
-11 -4 -3 8.59 6.69
11 4 3 11.17 2.95
-11 -4 -4 7.18 3.08
11 4 4 12.23 3.69
-11 -4 -5 3.20 2.09
11 4 5 5.55 2.85
-11 -4 -6 20.09 8.00
11 4 6 11.62 7.27
-11 -4 -7 17.81 9.34
11 4 7 16.21 3.30
-11 -5 -4 49.38 7.32
11 5 4 57.56 6.21
-11 -5 -5 58.59 17.55
11 5 5 70.71 8.88
-11 -5 -6 25.47 10.46
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;
_shelx_hkl_checksum 21079
_shelx_res_file
;
a_sq.res created by SHELXL-2014/7
TITL p in P1 New: P-1
CELL 0.71073 8.5888 11.3720 11.6600 64.870 73.100 80.710
ZERR 2 0.0017 0.0020 0.0020 0.030 0.030 0.030
LATT 1
SFAC C H Cd Cl N O
UNIT 38 34 2 2 8 10
TEMP 20
L.S. 20
FMAP 2
PLAN 10
ACTA
BOND $H
CONF
HTAB
SIZE 0.19 0.18 0.16
EQIV $5 -x+1, -y+1, -z+1
HTAB O3 O2
HTAB N4 O3_$5
ABIN
WGHT 0.025700 0.786500
FVAR 0.46213
CD1 3 0.341220 0.145471 0.483476 11.00000 0.02381 0.02566 =
0.03979 -0.01410 -0.00474 -0.00180
CL1 4 0.544771 0.008506 0.632187 11.00000 0.04535 0.03919 =
0.04261 -0.02430 -0.01751 0.00945
O1 6 0.123679 0.035611 0.655483 11.00000 0.04088 0.04528 =
0.04950 -0.02006 0.00181 -0.00544
O2 6 0.173253 0.210099 0.664488 11.00000 0.03773 0.04876 =
0.05272 -0.02149 0.00223 -0.00938
O3 6 0.076209 0.339005 0.795220 11.00000 0.05195 0.05337 =
0.06716 -0.03422 0.00696 -0.02198
AFIX 3
H3A 2 0.108419 0.296605 0.750180 11.00000 -1.50000
AFIX 0
O4 6 -0.110447 0.331003 0.969176 11.00000 0.10381 0.07195 =
0.06765 -0.04913 0.00623 -0.02166
N1 5 0.143043 0.231694 0.368778 11.00000 0.02530 0.04057 =
0.04336 -0.01789 -0.00808 -0.00215
N2 5 -0.078769 0.261435 0.301402 11.00000 0.02246 0.03013 =
0.04478 -0.01808 -0.00736 0.00084
N3 5 0.479581 0.331045 0.379982 11.00000 0.02387 0.02110 =
0.03763 -0.00951 -0.00953 -0.00227
N4 5 0.674209 0.472102 0.293372 11.00000 0.02412 0.02813 =
0.04988 -0.01390 -0.00807 -0.00540
AFIX 3
H4A 2 0.769949 0.502582 0.258412 11.00000 -1.20000
AFIX 0
C1 1 0.094463 0.111473 0.706114 11.00000 0.02588 0.02369 =
0.03696 -0.00894 -0.01272 0.00231
C2 1 -0.052124 0.085474 0.827869 11.00000 0.03124 0.03428 =
0.03453 -0.01206 -0.00938 0.00147
C3 1 -0.133664 -0.026668 0.861945 11.00000 0.04031 0.04389 =
0.04932 -0.02029 -0.00631 -0.00700
AFIX 43
H3 2 -0.096504 -0.075510 0.811649 11.00000 -1.20000
AFIX 0
C4 1 -0.265383 -0.066590 0.966118 11.00000 0.04564 0.04774 =
0.05454 -0.01516 -0.00264 -0.01646
AFIX 43
H4 2 -0.317333 -0.140870 0.985455 11.00000 -1.20000
AFIX 0
C5 1 -0.320842 0.003627 1.042315 11.00000 0.04245 0.06313 =
0.04491 -0.01521 0.00158 -0.01677
AFIX 43
H5 2 -0.409350 -0.023993 1.114447 11.00000 -1.20000
AFIX 0
C6 1 -0.245794 0.114349 1.012074 11.00000 0.04488 0.05624 =
0.04017 -0.02198 -0.00614 -0.00315
AFIX 43
H6 2 -0.285549 0.161505 1.063867 11.00000 -1.20000
AFIX 0
C7 1 -0.110578 0.158592 0.905099 11.00000 0.03423 0.04214 =
0.03559 -0.01434 -0.01102 -0.00217
C8 1 -0.046107 0.283569 0.890485 11.00000 0.04734 0.04836 =
0.04983 -0.02471 -0.01266 -0.00258
C9 1 -0.007787 0.197567 0.399957 11.00000 0.02500 0.02705 =
0.04042 -0.01184 -0.00664 -0.00167
AFIX 43
H9 2 -0.058619 0.136410 0.480808 11.00000 -1.20000
AFIX 0
C10 1 0.168587 0.321748 0.243422 11.00000 0.03046 0.06150 =
0.05549 -0.00777 -0.00656 -0.01472
AFIX 43
H10 2 0.265441 0.363606 0.194636 11.00000 -1.20000
AFIX 0
C11 1 0.033793 0.341559 0.200181 11.00000 0.03681 0.05403 =
0.04470 -0.00128 -0.01127 -0.01060
AFIX 43
H11 2 0.019922 0.398303 0.118016 11.00000 -1.20000
AFIX 0
C12 1 -0.244271 0.247425 0.300565 11.00000 0.02513 0.03559 =
0.05236 -0.02340 -0.00982 0.00051
AFIX 23
H12A 2 -0.280413 0.162631 0.365758 11.00000 -1.20000
H12B 2 -0.243147 0.250729 0.215822 11.00000 -1.20000
AFIX 0
C13 1 0.636331 0.349094 0.327536 11.00000 0.02670 0.02860 =
0.03605 -0.01313 -0.01291 -0.00148
C14 1 0.531439 0.540375 0.324831 11.00000 0.02784 0.02635 =
0.04118 -0.01397 -0.01152 -0.00083
C15 1 0.499915 0.668773 0.310951 11.00000 0.03775 0.02730 =
0.05970 -0.01723 -0.01525 -0.00443
AFIX 43
H15 2 0.582736 0.727054 0.275611 11.00000 -1.20000
AFIX 0
C16 1 0.340407 0.705292 0.352012 11.00000 0.04520 0.02934 =
0.06448 -0.02360 -0.02062 0.00414
AFIX 43
H16 2 0.314429 0.790342 0.344872 11.00000 -1.20000
AFIX 0
C17 1 0.216354 0.617974 0.404175 11.00000 0.03337 0.03837 =
0.05970 -0.02508 -0.01052 0.00630
AFIX 43
H17 2 0.109320 0.646483 0.429558 11.00000 -1.20000
AFIX 0
C18 1 0.248790 0.490434 0.418950 11.00000 0.02778 0.03490 =
0.05281 -0.01848 -0.00626 -0.00209
AFIX 43
H18 2 0.165857 0.432161 0.455016 11.00000 -1.20000
AFIX 0
C19 1 0.410099 0.451818 0.377994 11.00000 0.02897 0.02490 =
0.03733 -0.01329 -0.01102 -0.00056
HKLF 4
REM p in P1 New: P-1
REM R1 = 0.0378 for 4153 Fo > 4sig(Fo) and 0.0446 for all 4646 data
REM 262 parameters refined using 0 restraints
END
WGHT 0.0242 0.8318
REM Instructions for potential hydrogen bonds
HTAB O3 O2
HTAB N4 O3_$5
EQIV $6 x-1, y, z
HTAB C12 Cl1_$6
EQIV $7 -x, -y, -z+1
HTAB C12 O1_$7
EQIV $8 x, y, z-1
HTAB C12 O4_$8
REM Highest difference peak 0.570, deepest hole -0.397, 1-sigma level 0.082
Q1 1 0.0144 0.4387 0.4411 11.00000 0.05 0.57
Q2 1 0.1252 0.0639 0.7276 11.00000 0.05 0.39
Q3 1 -0.2784 0.1500 0.4140 11.00000 0.05 0.38
Q4 1 0.0872 0.1601 0.6991 11.00000 0.05 0.37
Q5 1 -0.1958 0.2263 1.0547 11.00000 0.05 0.34
Q6 1 0.6734 -0.0589 0.6307 11.00000 0.05 0.34
Q7 1 0.4573 0.5001 0.3560 11.00000 0.05 0.32
Q8 1 0.4226 0.2627 0.4156 11.00000 0.05 0.32
Q9 1 0.1338 0.1259 0.6512 11.00000 0.05 0.32
Q10 1 -0.2502 0.1874 0.2583 11.00000 0.05 0.32
;
_shelx_res_checksum 19521
_shelx_fab_file
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9 4 12 0.42 0.00
-9 -5 2 0.40 0.00
-9 -5 1 0.33 0.00
9 5 0 0.19 0.00
9 5 1 0.03 0.00
9 5 2 -0.09 0.00
9 5 3 -0.11 0.00
9 5 4 -0.02 0.00
9 5 5 0.13 0.00
9 5 6 0.32 0.00
9 5 7 0.44 0.00
9 5 8 0.43 0.00
9 5 9 0.25 0.00
9 5 10 -0.04 0.00
9 5 11 -0.30 0.00
9 5 12 -0.39 0.00
-9 -6 2 -0.34 0.00
-9 -6 1 -0.33 0.00
9 6 0 -0.27 0.00
9 6 1 -0.19 0.00
9 6 2 -0.11 0.00
9 6 3 -0.03 0.00
9 6 4 0.04 0.00
9 6 5 0.08 0.00
9 6 6 0.05 0.00
9 6 7 -0.03 0.00
9 6 8 -0.10 0.00
9 6 9 -0.10 0.00
9 6 10 -0.01 0.00
9 6 11 0.12 0.00
9 6 12 0.21 0.00
-9 -7 1 0.16 0.00
9 7 0 0.23 0.00
9 7 1 0.31 0.00
9 7 2 0.34 0.00
9 7 3 0.28 0.00
9 7 4 0.09 0.00
9 7 5 -0.16 0.00
9 7 6 -0.35 0.00
9 7 7 -0.40 0.00
9 7 8 -0.30 0.00
9 7 9 -0.14 0.00
9 7 10 0.00 0.00
9 7 11 0.07 0.00
9 7 12 0.07 0.00
9 8 1 -0.32 0.00
9 8 2 -0.42 0.00
9 8 3 -0.39 0.00
9 8 4 -0.20 0.00
9 8 5 0.10 0.00
9 8 6 0.36 0.00
9 8 7 0.47 0.00
9 8 8 0.40 0.00
9 8 9 0.23 0.00
9 8 10 0.03 0.00
9 8 11 -0.12 0.00
9 9 2 0.31 0.00
9 9 3 0.27 0.00
9 9 4 0.13 0.00
9 9 5 -0.08 0.00
9 9 6 -0.25 0.00
9 9 7 -0.30 0.00
9 9 8 -0.23 0.00
9 9 9 -0.12 0.00
9 9 10 -0.04 0.00
9 9 11 0.00 0.00
9 10 4 0.04 0.00
9 10 5 0.15 0.00
9 10 6 0.22 0.00
9 10 7 0.18 0.00
9 10 8 0.07 0.00
9 10 9 -0.01 0.00
9 10 10 0.00 0.00
-10 4 1 0.06 0.00
-10 4 0 -0.05 0.00
10 -4 1 -0.11 0.00
10 -4 2 -0.06 0.00
10 -4 3 0.04 0.00
10 -4 4 0.08 0.00
-10 3 2 -0.36 0.00
-10 3 1 -0.42 0.00
-10 3 0 -0.31 0.00
10 -3 1 -0.19 0.00
10 -3 2 -0.15 0.00
10 -3 3 -0.21 0.00
10 -3 4 -0.24 0.00
10 -3 5 -0.16 0.00
10 -3 6 -0.03 0.00
-10 2 2 0.23 0.00
-10 2 1 0.40 0.00
-10 2 0 0.39 0.00
10 -2 1 0.31 0.00
10 -2 2 0.30 0.00
10 -2 3 0.37 0.00
10 -2 4 0.41 0.00
10 -2 5 0.32 0.00
10 -2 6 0.12 0.00
10 -2 7 -0.04 0.00
-10 1 2 0.07 0.00
-10 1 1 -0.05 0.00
-10 1 0 -0.07 0.00
10 -1 1 -0.06 0.00
10 -1 2 -0.10 0.00
10 -1 3 -0.23 0.00
10 -1 4 -0.32 0.00
10 -1 5 -0.27 0.00
10 -1 6 -0.08 0.00
10 -1 7 0.10 0.00
10 -1 8 0.14 0.00
-10 0 2 -0.19 0.00
-10 0 1 -0.20 0.00
10 0 0 -0.24 0.00
10 0 1 -0.27 0.00
10 0 2 -0.23 0.00
10 0 3 -0.12 0.00
10 0 4 0.00 0.00
10 0 5 0.01 0.00
10 0 6 -0.08 0.00
10 0 7 -0.17 0.00
10 0 8 -0.17 0.00
10 0 9 -0.04 0.00
-10 -1 2 0.09 0.00
-10 -1 1 0.13 0.00
10 1 0 0.21 0.00
10 1 1 0.27 0.00
10 1 2 0.29 0.00
10 1 3 0.24 0.00
10 1 4 0.19 0.00
10 1 5 0.18 0.00
10 1 6 0.20 0.00
10 1 7 0.22 0.00
10 1 8 0.17 0.00
10 1 9 0.07 0.00
-10 -2 2 0.03 0.00
-10 -2 1 0.04 0.00
10 2 0 0.01 0.00
10 2 1 -0.03 0.00
10 2 2 -0.04 0.00
10 2 3 -0.03 0.00
10 2 4 -0.03 0.00
10 2 5 -0.06 0.00
10 2 6 -0.10 0.00
10 2 7 -0.13 0.00
10 2 8 -0.13 0.00
10 2 9 -0.12 0.00
10 2 10 -0.13 0.00
-10 -3 1 -0.12 0.00
10 3 0 -0.13 0.00
10 3 1 -0.12 0.00
10 3 2 -0.15 0.00
10 3 3 -0.20 0.00
10 3 4 -0.25 0.00
10 3 5 -0.24 0.00
10 3 6 -0.19 0.00
10 3 7 -0.11 0.00
10 3 8 -0.02 0.00
10 3 9 0.07 0.00
10 3 10 0.18 0.00
-10 -4 1 0.15 0.00
10 4 0 0.11 0.00
10 4 1 0.05 0.00
10 4 2 0.08 0.00
10 4 3 0.18 0.00
10 4 4 0.32 0.00
10 4 5 0.40 0.00
10 4 6 0.40 0.00
10 4 7 0.33 0.00
10 4 8 0.21 0.00
10 4 9 0.06 0.00
10 4 10 -0.10 0.00
10 5 0 -0.09 0.00
10 5 1 0.06 0.00
10 5 2 0.11 0.00
10 5 3 0.03 0.00
10 5 4 -0.12 0.00
10 5 5 -0.25 0.00
10 5 6 -0.31 0.00
10 5 7 -0.31 0.00
10 5 8 -0.24 0.00
10 5 9 -0.13 0.00
10 5 10 0.02 0.00
10 6 1 -0.06 0.00
10 6 2 -0.17 0.00
10 6 3 -0.16 0.00
10 6 4 -0.09 0.00
10 6 5 -0.02 0.00
10 6 6 0.01 0.00
10 6 7 0.03 0.00
10 6 8 0.05 0.00
10 6 9 0.05 0.00
10 6 10 0.00 0.00
10 7 2 0.03 0.00
10 7 3 0.07 0.00
10 7 4 0.10 0.00
10 7 5 0.16 0.00
10 7 6 0.22 0.00
10 7 7 0.23 0.00
10 7 8 0.16 0.00
10 7 9 0.06 0.00
10 7 10 -0.01 0.00
10 8 4 0.01 0.00
10 8 5 -0.14 0.00
10 8 6 -0.26 0.00
10 8 7 -0.29 0.00
10 8 8 -0.21 0.00
10 8 9 -0.09 0.00
11 0 2 0.03 0.00
11 0 3 -0.02 0.00
11 0 4 -0.09 0.00
11 0 5 -0.10 0.00
11 1 1 -0.10 0.00
11 1 2 -0.11 0.00
11 1 3 -0.06 0.00
11 1 4 0.03 0.00
11 1 5 0.08 0.00
11 1 6 0.06 0.00
11 2 2 0.03 0.00
11 2 3 -0.02 0.00
11 2 4 -0.11 0.00
11 2 5 -0.17 0.00
11 2 6 -0.15 0.00
11 2 7 -0.07 0.00
11 3 2 0.12 0.00
11 3 3 0.18 0.00
11 3 4 0.25 0.00
11 3 5 0.27 0.00
11 3 6 0.20 0.00
11 3 7 0.09 0.00
11 4 3 -0.20 0.00
11 4 4 -0.29 0.00
11 4 5 -0.29 0.00
11 4 6 -0.20 0.00
11 4 7 -0.07 0.00
11 5 4 0.15 0.00
11 5 5 0.20 0.00
11 5 6 0.15 0.00
11 5 7 0.05 0.00
1 2 0 -9.05 0.00
3 -12 1 0.05 0.00
0 0 1 17.22 0.00
1 0 1 -14.17 0.00
2 13 1 0.11 0.00
2 -1 2 -2.53 0.00
-2 5 2 1.75 0.00
2 14 2 -0.10 0.00
1 1 3 6.49 0.00
2 13 3 0.12 0.00
1 14 3 0.26 0.00
2 14 3 -0.15 0.00
3 14 3 -0.01 0.00
0 13 4 0.01 0.00
1 13 4 -0.14 0.00
2 13 4 0.21 0.00
0 14 4 -0.09 0.00
1 14 4 0.19 0.00
2 14 4 -0.20 0.00
3 14 4 0.11 0.00
4 14 4 0.02 0.00
-6 6 5 -0.79 0.00
-3 13 5 0.06 0.00
-2 14 5 0.21 0.00
-1 14 5 -0.14 0.00
0 14 5 0.03 0.00
1 14 5 0.08 0.00
2 14 5 -0.19 0.00
3 14 5 0.22 0.00
4 14 5 -0.12 0.00
-4 3 6 -0.48 0.00
0 12 6 0.27 0.00
2 13 6 0.22 0.00
-1 14 6 -0.08 0.00
0 14 6 0.08 0.00
1 14 6 -0.03 0.00
2 14 6 -0.11 0.00
3 14 6 0.22 0.00
4 14 6 -0.20 0.00
2 14 7 -0.01 0.00
3 13 8 -0.30 0.00
3 14 9 0.02 0.00
3 1 11 -0.43 0.00
-5 5 11 -0.02 0.00
4 13 11 -0.03 0.00
3 13 12 -0.19 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 71116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 75 18 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 2 0 4.584
0 0 1 1.992
1 0 1 2.769
2 -1 2 6.473
1 1 3 5.346
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL p in P1 New: P-1
CELL 8.5888 11.3720 11.6600 64.87 73.10 80.71
SPGR P-1
# Solvent Accessible Volume = 75
# Electrons Found in S.A.V. = 17
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.490 0.549 0.017 ! 2.64 eA-3
C102 0.551 0.436 0.049 ! 2.59 eA-3
Q103 0.471 1.002 0.360 ! 0.79 eA-3
Q104 0.703 0.734 0.405 ! 0.50 eA-3
)
;
_shelx_fab_checksum 52077
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.34122(3) 0.14547(2) 0.48348(2) 0.03004(8) Uani d 1
Cl Cl1 0.54477(10) 0.00851(8) 0.63219(8) 0.03943(19) Uani d 1
O O1 0.1237(3) 0.0356(2) 0.6555(2) 0.0474(6) Uani d 1
O O2 0.1733(3) 0.2101(2) 0.6645(2) 0.0482(6) Uani d 1
O O3 0.0762(3) 0.3390(2) 0.7952(3) 0.0565(7) Uani d 1
H H3A 0.1084 0.2966 0.7502 0.085 Uiso d 1
O O4 -0.1104(4) 0.3310(3) 0.9692(3) 0.0777(10) Uani d 1
N N1 0.1430(3) 0.2317(3) 0.3688(3) 0.0360(6) Uani d 1
N N2 -0.0788(3) 0.2614(2) 0.3014(3) 0.0318(6) Uani d 1
N N3 0.4796(3) 0.3310(2) 0.3800(2) 0.0277(5) Uani d 1
N N4 0.6742(3) 0.4721(2) 0.2934(3) 0.0344(6) Uani d 1
H H4A 0.7699 0.5026 0.2584 0.041 Uiso d 1
C C1 0.0945(3) 0.1115(3) 0.7061(3) 0.0293(6) Uani d 1
C C2 -0.0521(4) 0.0855(3) 0.8279(3) 0.0340(7) Uani d 1
C C3 -0.1337(4) -0.0267(3) 0.8619(4) 0.0444(8) Uani d 1
H H3 -0.0965 -0.0755 0.8116 0.053 Uiso calc 1
C C4 -0.2654(4) -0.0666(4) 0.9661(4) 0.0517(9) Uani d 1
H H4 -0.3173 -0.1409 0.9855 0.062 Uiso calc 1
C C5 -0.3208(5) 0.0036(4) 1.0423(4) 0.0535(10) Uani d 1
H H5 -0.4093 -0.0240 1.1144 0.064 Uiso calc 1
C C6 -0.2458(4) 0.1143(4) 1.0121(4) 0.0470(9) Uani d 1
H H6 -0.2855 0.1615 1.0639 0.056 Uiso calc 1
C C7 -0.1106(4) 0.1586(3) 0.9051(3) 0.0371(7) Uani d 1
C C8 -0.0461(5) 0.2836(4) 0.8905(4) 0.0465(8) Uani d 1
C C9 -0.0078(3) 0.1976(3) 0.4000(3) 0.0317(7) Uani d 1
H H9 -0.0586 0.1364 0.4808 0.038 Uiso calc 1
C C10 0.1686(4) 0.3217(4) 0.2434(4) 0.0541(10) Uani d 1
H H10 0.2654 0.3636 0.1946 0.065 Uiso calc 1
C C11 0.0338(4) 0.3416(4) 0.2002(4) 0.0504(9) Uani d 1
H H11 0.0199 0.3983 0.1180 0.061 Uiso calc 1
C C12 -0.2443(3) 0.2474(3) 0.3006(3) 0.0358(7) Uani d 1
H H12A -0.2804 0.1626 0.3658 0.043 Uiso calc 1
H H12B -0.2431 0.2507 0.2158 0.043 Uiso calc 1
C C13 0.6363(3) 0.3491(3) 0.3275(3) 0.0292(6) Uani d 1
C C14 0.5314(4) 0.5404(3) 0.3248(3) 0.0310(6) Uani d 1
C C15 0.4999(4) 0.6688(3) 0.3110(4) 0.0405(8) Uani d 1
H H15 0.5827 0.7271 0.2756 0.049 Uiso calc 1
C C16 0.3404(4) 0.7053(3) 0.3520(4) 0.0437(8) Uani d 1
H H16 0.3144 0.7903 0.3449 0.052 Uiso calc 1
C C17 0.2164(4) 0.6180(3) 0.4042(4) 0.0431(8) Uani d 1
H H17 0.1093 0.6465 0.4296 0.052 Uiso calc 1
C C18 0.2488(4) 0.4904(3) 0.4190(3) 0.0389(8) Uani d 1
H H18 0.1659 0.4322 0.4550 0.047 Uiso calc 1
C C19 0.4101(3) 0.4518(3) 0.3780(3) 0.0295(6) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.02381(11) 0.02566(12) 0.03979(14) -0.00180(8) -0.00474(9) -0.01410(10)
Cl1 0.0453(4) 0.0392(4) 0.0426(5) 0.0095(3) -0.0175(4) -0.0243(4)
O1 0.0409(13) 0.0453(14) 0.0495(15) -0.0054(11) 0.0018(11) -0.0201(12)
O2 0.0377(13) 0.0488(14) 0.0527(16) -0.0094(11) 0.0022(11) -0.0215(12)
O3 0.0519(16) 0.0534(15) 0.0672(18) -0.0220(12) 0.0070(14) -0.0342(14)
O4 0.104(3) 0.072(2) 0.068(2) -0.0217(18) 0.0062(18) -0.0491(18)
N1 0.0253(13) 0.0406(15) 0.0434(16) -0.0021(11) -0.0081(12) -0.0179(13)
N2 0.0225(12) 0.0301(13) 0.0448(16) 0.0008(10) -0.0074(11) -0.0181(12)
N3 0.0239(12) 0.0211(11) 0.0376(14) -0.0023(9) -0.0095(10) -0.0095(11)
N4 0.0241(12) 0.0281(13) 0.0499(17) -0.0054(10) -0.0081(12) -0.0139(12)
C1 0.0259(14) 0.0237(14) 0.0370(17) 0.0023(11) -0.0127(13) -0.0089(13)
C2 0.0312(16) 0.0343(16) 0.0345(17) 0.0015(13) -0.0094(13) -0.0121(14)
C3 0.0403(19) 0.0439(19) 0.049(2) -0.0070(15) -0.0063(16) -0.0203(17)
C4 0.046(2) 0.048(2) 0.055(2) -0.0165(17) -0.0026(18) -0.0152(19)
C5 0.042(2) 0.063(2) 0.045(2) -0.0168(18) 0.0016(17) -0.015(2)
C6 0.045(2) 0.056(2) 0.040(2) -0.0031(17) -0.0061(16) -0.0220(18)
C7 0.0342(17) 0.0421(18) 0.0356(18) -0.0022(14) -0.0110(14) -0.0143(15)
C8 0.047(2) 0.048(2) 0.050(2) -0.0026(17) -0.0127(18) -0.0247(18)
C9 0.0250(14) 0.0271(14) 0.0404(18) -0.0017(11) -0.0066(13) -0.0118(13)
C10 0.0305(17) 0.061(2) 0.055(2) -0.0147(16) -0.0066(16) -0.008(2)
C11 0.0368(19) 0.054(2) 0.045(2) -0.0106(16) -0.0113(16) -0.0013(18)
C12 0.0251(15) 0.0356(17) 0.052(2) 0.0005(12) -0.0098(14) -0.0234(16)
C13 0.0267(14) 0.0286(15) 0.0361(17) -0.0015(12) -0.0129(13) -0.0131(13)
C14 0.0278(15) 0.0263(14) 0.0412(18) -0.0008(12) -0.0115(13) -0.0140(13)
C15 0.0377(18) 0.0273(16) 0.060(2) -0.0044(13) -0.0153(16) -0.0172(16)
C16 0.045(2) 0.0293(16) 0.064(2) 0.0041(14) -0.0206(18) -0.0236(17)
C17 0.0334(17) 0.0384(18) 0.060(2) 0.0063(14) -0.0105(16) -0.0251(17)
C18 0.0278(16) 0.0349(17) 0.053(2) -0.0021(13) -0.0063(15) -0.0185(16)
C19 0.0290(15) 0.0249(14) 0.0373(17) -0.0006(11) -0.0110(13) -0.0133(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cd1 N1 . . 93.26(9) y
N3 Cd1 O1 . . 145.11(9) y
N1 Cd1 O1 . . 83.65(9) y
N3 Cd1 O2 . . 93.14(9) y
N1 Cd1 O2 . . 90.98(9) y
O1 Cd1 O2 . . 52.34(8) y
N3 Cd1 Cl1 . 2_656 110.50(7) y
N1 Cd1 Cl1 . 2_656 92.18(7) y
O1 Cd1 Cl1 . 2_656 104.36(7) y
O2 Cd1 Cl1 . 2_656 155.92(6) y
N3 Cd1 Cl1 . . 96.35(7) y
N1 Cd1 Cl1 . . 170.33(7) y
O1 Cd1 Cl1 . . 89.04(7) y
O2 Cd1 Cl1 . . 89.54(6) y
Cl1 Cd1 Cl1 2_656 . 83.49(3) y
N3 Cd1 C1 . . 119.75(9) ?
N1 Cd1 C1 . . 86.69(9) ?
O1 Cd1 C1 . . 25.56(8) ?
O2 Cd1 C1 . . 26.78(8) ?
Cl1 Cd1 C1 2_656 . 129.73(7) ?
Cl1 Cd1 C1 . . 89.44(6) ?
Cd1 Cl1 Cd1 2_656 . 96.51(3) ?
C1 O1 Cd1 . . 96.5(2) ?
C1 O2 Cd1 . . 87.9(2) ?
C8 O3 H3A . . 109.5 ?
C9 N1 C10 . . 105.2(3) ?
C9 N1 Cd1 . . 129.7(2) ?
C10 N1 Cd1 . . 124.7(2) ?
C9 N2 C11 . . 106.9(3) ?
C9 N2 C12 . . 126.7(3) ?
C11 N2 C12 . . 126.3(3) ?
C13 N3 C19 . . 105.4(2) ?
C13 N3 Cd1 . . 130.38(19) ?
C19 N3 Cd1 . . 123.57(18) ?
C13 N4 C14 . . 107.7(2) ?
C13 N4 H4A . . 126.1 ?
C14 N4 H4A . . 126.1 ?
O1 C1 O2 . . 123.2(3) ?
O1 C1 C2 . . 117.6(3) ?
O2 C1 C2 . . 119.1(3) ?
O1 C1 Cd1 . . 57.90(17) ?
O2 C1 Cd1 . . 65.35(18) ?
C2 C1 Cd1 . . 175.0(2) ?
C3 C2 C7 . . 118.0(3) ?
C3 C2 C1 . . 113.3(3) ?
C7 C2 C1 . . 128.7(3) ?
C4 C3 C2 . . 122.4(3) ?
C4 C3 H3 . . 118.8 ?
C2 C3 H3 . . 118.8 ?
C3 C4 C5 . . 119.6(4) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.0(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 121.8(4) ?
C5 C6 H6 . . 119.1 ?
C7 C6 H6 . . 119.1 ?
C6 C7 C2 . . 118.1(3) ?
C6 C7 C8 . . 112.8(3) ?
C2 C7 C8 . . 129.0(3) ?
O4 C8 O3 . . 119.6(3) ?
O4 C8 C7 . . 119.5(4) ?
O3 C8 C7 . . 120.9(3) ?
N1 C9 N2 . . 111.6(3) ?
N1 C9 H9 . . 124.2 ?
N2 C9 H9 . . 124.2 ?
C11 C10 N1 . . 110.2(3) ?
C11 C10 H10 . . 124.9 ?
N1 C10 H10 . . 124.9 ?
C10 C11 N2 . . 106.0(3) ?
C10 C11 H11 . . 127.0 ?
N2 C11 H11 . . 127.0 ?
N2 C12 C13 . 1_455 113.8(2) ?
N2 C12 H12A . . 108.8 ?
C13 C12 H12A 1_455 . 108.8 ?
N2 C12 H12B . . 108.8 ?
C13 C12 H12B 1_455 . 108.8 ?
H12A C12 H12B . . 107.7 ?
N3 C13 N4 . . 112.2(3) ?
N3 C13 C12 . 1_655 123.6(3) ?
N4 C13 C12 . 1_655 124.1(3) ?
N4 C14 C19 . . 105.4(2) ?
N4 C14 C15 . . 132.0(3) ?
C19 C14 C15 . . 122.6(3) ?
C16 C15 C14 . . 116.6(3) ?
C16 C15 H15 . . 121.7 ?
C14 C15 H15 . . 121.7 ?
C15 C16 C17 . . 121.6(3) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C18 C17 C16 . . 121.5(3) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C19 . . 117.6(3) ?
C17 C18 H18 . . 121.2 ?
C19 C18 H18 . . 121.2 ?
C14 C19 C18 . . 120.1(3) ?
C14 C19 N3 . . 109.2(2) ?
C18 C19 N3 . . 130.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N3 . 2.266(2) y
Cd1 N1 . 2.306(3) y
Cd1 O1 . 2.350(3) y
Cd1 O2 . 2.506(3) y
Cd1 Cl1 2_656 2.5551(10) y
Cd1 Cl1 . 2.6605(13) y
Cd1 C1 . 2.756(3) ?
Cl1 Cd1 2_656 2.5550(10) ?
O1 C1 . 1.197(4) ?
O2 C1 . 1.242(4) ?
O3 C8 . 1.294(4) ?
O3 H3A . 0.8200 ?
O4 C8 . 1.211(4) ?
N1 C9 . 1.315(4) ?
N1 C10 . 1.359(5) ?
N2 C9 . 1.332(4) ?
N2 C11 . 1.366(4) ?
N2 C12 . 1.459(4) ?
N3 C13 . 1.316(4) ?
N3 C19 . 1.400(3) ?
N4 C13 . 1.349(4) ?
N4 C14 . 1.383(4) ?
N4 H4A . 0.8600 ?
C1 C2 . 1.553(4) ?
C2 C3 . 1.404(4) ?
C2 C7 . 1.412(4) ?
C3 C4 . 1.364(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.370(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.404(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.533(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.343(5) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 1_455 1.492(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C12 1_655 1.492(4) ?
C14 C19 . 1.385(4) ?
C14 C15 . 1.389(4) ?
C15 C16 . 1.372(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.394(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.377(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.392(4) ?
C18 H18 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3A O2 . 0.82 1.62 2.436(3) 179
N4 H4A O3 2_666 0.86 2.17 2.931(4) 147
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
Cd1 O1 C1 O2 . -1.1(3)
Cd1 O1 C1 C2 . 177.5(2)
Cd1 O2 C1 O1 . 1.0(3)
Cd1 O2 C1 C2 . -177.5(2)
O1 C1 C2 C3 . -0.6(4)
O2 C1 C2 C3 . 178.0(3)
O1 C1 C2 C7 . 179.4(3)
O2 C1 C2 C7 . -2.0(5)
C7 C2 C3 C4 . -0.2(5)
C1 C2 C3 C4 . 179.8(3)
C2 C3 C4 C5 . -0.7(6)
C3 C4 C5 C6 . 1.2(6)
C4 C5 C6 C7 . -0.8(6)
C5 C6 C7 C2 . -0.1(5)
C5 C6 C7 C8 . -179.6(3)
C3 C2 C7 C6 . 0.6(5)
C1 C2 C7 C6 . -179.5(3)
C3 C2 C7 C8 . -179.9(3)
C1 C2 C7 C8 . 0.0(5)
C6 C7 C8 O4 . 1.4(5)
C2 C7 C8 O4 . -178.1(4)
C6 C7 C8 O3 . -178.6(3)
C2 C7 C8 O3 . 1.9(6)
C10 N1 C9 N2 . -0.2(4)
Cd1 N1 C9 N2 . -172.92(19)
C11 N2 C9 N1 . 0.2(4)
C12 N2 C9 N1 . 179.3(3)
C9 N1 C10 C11 . 0.2(4)
Cd1 N1 C10 C11 . 173.4(3)
N1 C10 C11 N2 . -0.1(5)
C9 N2 C11 C10 . 0.0(4)
C12 N2 C11 C10 . -179.2(3)
C9 N2 C12 C13 1_455 98.3(4)
C11 N2 C12 C13 1_455 -82.7(4)
C19 N3 C13 N4 . 0.9(3)
Cd1 N3 C13 N4 . -170.2(2)
C19 N3 C13 C12 1_655 -175.0(3)
Cd1 N3 C13 C12 1_655 13.9(5)
C14 N4 C13 N3 . -0.5(4)
C14 N4 C13 C12 1_655 175.4(3)
C13 N4 C14 C19 . -0.2(3)
C13 N4 C14 C15 . -179.9(3)
N4 C14 C15 C16 . 179.3(3)
C19 C14 C15 C16 . -0.4(5)
C14 C15 C16 C17 . -0.4(5)
C15 C16 C17 C18 . 1.2(6)
C16 C17 C18 C19 . -1.0(5)
N4 C14 C19 C18 . -179.2(3)
C15 C14 C19 C18 . 0.6(5)
N4 C14 C19 N3 . 0.7(3)
C15 C14 C19 N3 . -179.5(3)
C17 C18 C19 C14 . 0.1(5)
C17 C18 C19 N3 . -179.8(3)
C13 N3 C19 C14 . -1.0(3)
Cd1 N3 C19 C14 . 170.8(2)
C13 N3 C19 C18 . 178.9(3)
Cd1 N3 C19 C18 . -9.3(5)
_cod_database_fobs_code 2021622