#------------------------------------------------------------------------------
#$Date: 2019-04-20 03:48:53 +0300 (Sat, 20 Apr 2019) $
#$Revision: 214711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058314
loop_
_publ_author_name
'Xiong, Hualin'
'Cheng, Guangbin'
'Zhang, Zaichao'
'Yang, Hongwei'
_publ_section_title
;
 C8N12O10: A Promising Energetic Compound with Excellent Detonation
 Performance and Desirable Sensitivity
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/C9NJ00955H
_journal_year                    2019
_chemical_formula_moiety         'C8 N12 O10'
_chemical_formula_sum            'C8 N12 O10'
_chemical_formula_weight         424.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-31 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.429(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2116(12)
_cell_length_b                   5.9944(8)
_cell_length_c                   10.8652(11)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.65
_cell_volume                     726.94(14)
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5466
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_min         3.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       sheet
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+1.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00955h2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7058314
_shelx_shelxl_version_number     2014/7
_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   0.945
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_file
;

    1.res created by SHELXL-2014/7


TITL 1 in P2(1)/c
CELL 0.71073  11.2116   5.9944  10.8652  90.000  95.429  90.000
ZERR    2.00   0.0012   0.0008   0.0011   0.000   0.004   0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C  O  N
UNIT 16 20 24
L.S. 10
BOND $h
acta
omit 5 1 5
omit 1 2 5
size 0.32 0.23 0.04
FMAP 2
PLAN 20
TEMP -100.150
WGHT    0.054910    1.536400
FVAR       0.23178
MOLE 1
C1    1    0.328510    0.930994    0.283013    11.00000    0.01577    0.01520 =
         0.01608   -0.00014   -0.00032    0.00271
C2    1    0.416527    0.962598    0.125902    11.00000    0.01666    0.01391 =
         0.01689    0.00154   -0.00001   -0.00115
C3    1    0.237936    0.876051    0.366723    11.00000    0.01909    0.01944 =
         0.01714    0.00527    0.00205    0.00339
C4    1    0.156373    0.698177    0.373761    11.00000    0.01753    0.02375 =
         0.01693    0.00435   -0.00170   -0.00076
N1    3    0.451913    0.948558    0.005354    11.00000    0.01827    0.01928 =
         0.01553    0.00440    0.00093   -0.00054
N2    3    0.421572    1.050953    0.321553    11.00000    0.02261    0.02351 =
         0.01793   -0.00220    0.00618   -0.00267
N3    3    0.320661    0.871147    0.160054    11.00000    0.01575    0.01792 =
         0.01626    0.00270    0.00156   -0.00196
N4    3    0.216363    1.013758    0.458404    11.00000    0.01990    0.02427 =
         0.02015    0.00304    0.00661    0.00161
N5    3    0.086450    0.718798    0.460773    11.00000    0.01823    0.03527 =
         0.02149    0.00282   -0.00057   -0.00394
N6    3    0.151430    0.493116    0.301863    11.00000    0.03160    0.02490 =
         0.01696    0.00141   -0.00148   -0.00633
O1    2    0.482814    1.073466    0.215093    11.00000    0.02238    0.02332 =
         0.01616   -0.00210    0.00506   -0.00733
O2    2    0.117132    0.914380    0.518312    11.00000    0.02306    0.03527 =
         0.02465   -0.00074    0.01027    0.00250
O3    2    0.256056    1.190447    0.497317    11.00000    0.04499    0.02154 =
         0.02829   -0.00687    0.00922   -0.00497
O4    2    0.243524    0.440963    0.257580    11.00000    0.04197    0.02409 =
         0.02521   -0.00100    0.00800    0.00287
O5    2    0.058395    0.386803    0.294880    11.00000    0.04441    0.04562 =
         0.03889   -0.00329   -0.00175   -0.02718
HKLF 4

REM  1 in P2(1)/c
REM R1 =  0.0525 for    1021 Fo > 4sig(Fo)  and  0.0764 for all    1330 data
REM    136 parameters refined using      0 restraints

END

WGHT      0.0390      1.4909

REM Highest difference peak  0.283,  deepest hole -0.274,  1-sigma level  0.075
Q1    1   0.4877  0.9813  0.4045  11.00000  0.05    0.28
Q2    1   0.4703  1.0625  0.4140  11.00000  0.05    0.28
Q3    1   0.0606  1.0560  0.5824  11.00000  0.05    0.26
Q4    1   0.2968  0.8701  0.3460  11.00000  0.05    0.26
Q5    1   0.2321  1.3994  0.4542  11.00000  0.05    0.25
Q6    1   0.2743  0.8901  0.3252  11.00000  0.05    0.25
Q7    1   0.1804  0.8215  0.3372  11.00000  0.05    0.24
Q8    1  -0.0638  0.6137  0.5119  11.00000  0.05    0.23
Q9    1   0.3420  0.3444  0.3589  11.00000  0.05    0.22
Q10   1   0.4010  0.9608 -0.0660  11.00000  0.05    0.22
Q11   1   0.1553  0.9858  0.6146  11.00000  0.05    0.22
Q12   1  -0.0003  0.7475  0.4177  11.00000  0.05    0.21
Q13   1   0.5737  0.9282  0.1621  11.00000  0.05    0.21
Q14   1   0.2341  0.7357  0.3930  11.00000  0.05    0.20
Q15   1  -0.0769  0.4988  0.2396  11.00000  0.05    0.20
Q16   1   0.0988  0.7605  0.3595  11.00000  0.05    0.20
Q17   1   0.1783  1.0098  0.1598  11.00000  0.05    0.20
Q18   1   0.2406  0.1679  0.2423  11.00000  0.05    0.20
Q19   1   0.2133  1.3386  0.6367  11.00000  0.05    0.20
Q20   1   0.2504  0.8893  0.1156  11.00000  0.05    0.19
;
_shelx_res_checksum              15382
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
C1 C 0.3285(3) 0.9310(5) 0.2830(3) 0.0158(7) Uani 1 1 d
C2 C 0.4165(3) 0.9626(5) 0.1259(3) 0.0159(7) Uani 1 1 d
C3 C 0.2379(3) 0.8761(6) 0.3667(3) 0.0185(7) Uani 1 1 d
C4 C 0.1564(3) 0.6982(6) 0.3738(3) 0.0196(7) Uani 1 1 d
N1 N 0.4519(2) 0.9486(5) 0.0054(2) 0.0177(6) Uani 1 1 d
N2 N 0.4216(2) 1.0510(5) 0.3216(2) 0.0211(7) Uani 1 1 d
N3 N 0.3207(2) 0.8711(5) 0.1601(2) 0.0166(6) Uani 1 1 d
N4 N 0.2164(2) 1.0138(5) 0.4584(2) 0.0211(7) Uani 1 1 d
N5 N 0.0865(2) 0.7188(5) 0.4608(3) 0.0252(7) Uani 1 1 d
N6 N 0.1514(3) 0.4931(5) 0.3019(3) 0.0247(7) Uani 1 1 d
O1 O 0.48281(19) 1.0735(4) 0.21509(19) 0.0204(6) Uani 1 1 d
O2 O 0.1171(2) 0.9144(4) 0.5183(2) 0.0271(6) Uani 1 1 d
O3 O 0.2561(2) 1.1904(4) 0.4973(2) 0.0312(6) Uani 1 1 d
O4 O 0.2435(2) 0.4410(4) 0.2576(2) 0.0301(6) Uani 1 1 d
O5 O 0.0584(3) 0.3868(5) 0.2949(3) 0.0433(8) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0158(16) 0.0152(17) 0.0161(15) -0.0001(12) -0.0003(12) 0.0027(13)
C2 0.0167(15) 0.0139(16) 0.0169(15) 0.0015(13) 0.0000(12) -0.0012(13)
C3 0.0191(17) 0.0194(17) 0.0171(16) 0.0053(14) 0.0020(13) 0.0034(14)
C4 0.0175(16) 0.0237(18) 0.0169(16) 0.0043(14) -0.0017(13) -0.0008(14)
N1 0.0183(13) 0.0193(15) 0.0155(13) 0.0044(11) 0.0009(11) -0.0005(11)
N2 0.0226(15) 0.0235(16) 0.0179(14) -0.0022(12) 0.0062(11) -0.0027(13)
N3 0.0158(13) 0.0179(15) 0.0163(13) 0.0027(11) 0.0016(11) -0.0020(11)
N4 0.0199(14) 0.0243(17) 0.0202(14) 0.0030(13) 0.0066(11) 0.0016(12)
N5 0.0182(14) 0.0353(18) 0.0215(15) 0.0028(13) -0.0006(12) -0.0039(13)
N6 0.0316(17) 0.0249(17) 0.0170(14) 0.0014(12) -0.0015(12) -0.0063(14)
O1 0.0224(12) 0.0233(14) 0.0162(11) -0.0021(9) 0.0051(9) -0.0073(10)
O2 0.0231(13) 0.0353(16) 0.0246(13) -0.0007(11) 0.0103(10) 0.0025(11)
O3 0.0450(16) 0.0215(14) 0.0283(13) -0.0069(11) 0.0092(12) -0.0050(12)
O4 0.0420(16) 0.0241(14) 0.0252(13) -0.0010(11) 0.0080(12) 0.0029(12)
O5 0.0444(17) 0.0456(18) 0.0389(16) -0.0033(13) -0.0017(13) -0.0272(15)
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N2 C1 N3 115.5(3) .
N2 C1 C3 120.4(3) .
N3 C1 C3 124.0(3) .
N3 C2 O1 115.0(3) .
N3 C2 N1 123.9(3) .
O1 C2 N1 121.1(3) .
N4 C3 C4 105.2(3) .
N4 C3 C1 120.7(3) .
C4 C3 C1 134.0(3) .
N5 C4 C3 114.1(3) .
N5 C4 N6 118.7(3) .
C3 C4 N6 127.0(3) .
N1 N1 C2 112.1(3) 3_675
C1 N2 O1 103.1(2) .
C2 N3 C1 100.9(3) .
O3 N4 C3 135.8(3) .
O3 N4 O2 118.0(3) .
C3 N4 O2 106.2(3) .
C4 N5 O2 106.0(3) .
O5 N6 O4 126.3(3) .
O5 N6 C4 117.7(3) .
O4 N6 C4 115.9(3) .
C2 O1 N2 105.5(2) .
N5 O2 N4 108.4(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.303(4) .
C1 N3 1.378(4) .
C1 C3 1.463(4) .
C2 N3 1.292(4) .
C2 O1 1.340(4) .
C2 N1 1.407(4) .
C3 N4 1.333(4) .
C3 C4 1.411(5) .
C4 N5 1.290(4) .
C4 N6 1.455(4) .
N1 N1 1.257(5) 3_675
N2 O1 1.406(3) .
N4 O3 1.210(4) .
N4 O2 1.467(3) .
N5 O2 1.358(4) .
N6 O5 1.219(4) .
N6 O4 1.220(4) .