#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:42:30 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704980.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_7704980
loop_
_publ_author_name
'Shamsieva, Aliia V.'
'Musina, Elvira I.'
'Gerasimova, Tatiana P.'
'Strelnik, Igor D.'
'Strelnik, Anna G.'
'Kolesnikov, Ilya E.'
'Kalinichev, Alexey A.'
'Islamov, Daut R.'
'Samigullina, Aida I.'
'Lönnecke, Peter'
'Katsyuba, Sergey A.'
'Hey-Hawkins, Evamarie'
'Karasik, Andrey A.'
'Sinyashin, Oleg G.'
_publ_section_title
;
 Triple-bridged helical binuclear copper(i) complexes: Head-to-head and
 head-to-tail isomerism and the solid-state luminescence.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11997
_journal_page_last               12008
_journal_paper_doi               10.1039/d0dt01843k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C27 H36 BR0.18 Cl0.82 Cu2 N3 P3 1+,CL 1-,3(H2 O)'
_chemical_formula_sum            'C27 H42 Br0.18 Cl1.82 Cu2 N3 O3 P3'
_chemical_formula_weight         755.53
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   14.2957(2)
_cell_length_b                   14.2957(2)
_cell_length_c                   17.8833(2)
_cell_measurement_reflns_used    10945
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.0840
_cell_measurement_theta_min      2.7820
_cell_volume                     3165.11(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.560
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       needle
_exptl_crystal_F_000             1557
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0449
_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/[σ²(Fo²)+(0.0559P)²+3.8825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2630
_reflns_number_total             3716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01843k2.cif
_cod_data_source_block           3hh_cl_x2329fin
_cod_depositor_comments
'Adding full bibliography for 7704978--7704982.cif.'
_cod_original_cell_volume        3165.11(10)
_cod_database_code               7704980
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.333333 0.666667 0.40603(3) 0.03312(14) Uani 1 3 d S T P A .
Cu2 Cu 0.333333 0.666667 0.25334(3) 0.03178(14) Uani 1 3 d S T P A .
Cl1 Cl 0.333333 0.666667 0.53785(4) 0.0361(3) Uani 0.819(4) 3 d S T P A 1
Br1 Br 0.333333 0.666667 0.53785(4) 0.0361(3) Uani 0.181(4) 3 d S T P A 2
Cl2 Cl 0.0220(3) -0.1456(3) -0.0502(2) 0.0770(8) Uiso 0.3333 1 d . . P B 1
P1 P 0.32121(5) 0.50808(5) 0.37697(3) 0.03112(15) Uani 1 1 d D . . . .
O1 O 0.000000 0.000000 0.17796(12) 0.0144(4) Uani 1 3 d S T P C 1
H1O1 H 0.000000 0.000000 0.232763 0.017 Uiso 1 3 d R U P C 1
H2O1 H -0.034528 0.040035 0.159698 0.022 Uiso 0.3333 1 d R U P C 1
O2 O -0.1000(3) -0.1451(3) 0.0752(2) 0.0586(9) Uiso 0.6667 1 d . . P D 1
H1O2 H -0.057450 -0.089384 0.111516 0.070 Uiso 0.6667 1 d R U P D 1
H2O2 H -0.053099 -0.140539 0.034531 0.070 Uiso 0.6667 1 d R U P D 1
N1 N 0.24530(16) 0.50601(17) 0.24025(10) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.24041(19) 0.4380(2) 0.29464(12) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.1810(2) 0.3267(2) 0.28592(14) 0.0351(5) Uani 1 1 d . . . . .
H2 H 0.178514 0.280454 0.324927 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1252(2) 0.2837(2) 0.21985(15) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.084764 0.207703 0.212676 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1295(2) 0.3531(2) 0.16474(14) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.090912 0.325639 0.119291 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1905(2) 0.4629(2) 0.17642(13) 0.0352(5) Uani 1 1 d . . . . .
H5 H 0.194121 0.510260 0.137793 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2787(7) 0.4036(8) 0.4494(5) 0.0387(11) Uani 0.777(8) 1 d D . P E 1
H6A H 0.283567 0.435597 0.499325 0.046 Uiso 0.777(8) 1 calc R U P E 1
H6B H 0.202923 0.346470 0.440804 0.046 Uiso 0.777(8) 1 calc R U P E 1
C7 C 0.3536(4) 0.3553(4) 0.4456(3) 0.0574(13) Uani 0.777(8) 1 d D . P E 1
H7A H 0.398644 0.374653 0.491308 0.069 Uiso 0.777(8) 1 calc R U P E 1
H7B H 0.309953 0.275559 0.442668 0.069 Uiso 0.777(8) 1 calc R U P E 1
C8 C 0.4251(3) 0.3989(3) 0.3775(3) 0.0517(13) Uani 0.777(8) 1 d D . P E 1
H8A H 0.388910 0.350708 0.334397 0.062 Uiso 0.777(8) 1 calc R U P E 1
H8B H 0.493710 0.399670 0.386818 0.062 Uiso 0.777(8) 1 calc R U P E 1
C9 C 0.4493(3) 0.5124(4) 0.3585(3) 0.0353(9) Uani 0.777(8) 1 d D . P E 1
H9A H 0.470694 0.529733 0.305458 0.042 Uiso 0.777(8) 1 calc R U P E 1
H9B H 0.507682 0.566549 0.390649 0.042 Uiso 0.777(8) 1 calc R U P E 1
C6' C 0.263(2) 0.409(3) 0.4537(19) 0.0387(11) Uani 0.223(8) 1 d D . P E 2
H6F1 H 0.245844 0.440199 0.497534 0.046 Uiso 0.223(8) 1 calc R U P E 2
H6F2 H 0.196071 0.343197 0.437353 0.046 Uiso 0.223(8) 1 calc R U P E 2
C7' C 0.3500(11) 0.3842(14) 0.4714(9) 0.048(4) Uiso 0.223(8) 1 d D . P E 2
H7F1 H 0.374569 0.411375 0.522763 0.058 Uiso 0.223(8) 1 calc R U P E 2
H7F2 H 0.314798 0.304512 0.474207 0.058 Uiso 0.223(8) 1 calc R U P E 2
C8' C 0.4473(10) 0.4201(11) 0.4270(7) 0.042(3) Uiso 0.223(8) 1 d D . P E 2
H8F1 H 0.453530 0.357602 0.409641 0.051 Uiso 0.223(8) 1 calc R U P E 2
H8F2 H 0.512463 0.468627 0.456473 0.051 Uiso 0.223(8) 1 calc R U P E 2
C9' C 0.4345(13) 0.4793(14) 0.3616(10) 0.0353(9) Uani 0.223(8) 1 d D . P E 2
H9F1 H 0.420014 0.435292 0.315817 0.042 Uiso 0.223(8) 1 calc R U P E 2
H9F2 H 0.502762 0.548271 0.354018 0.042 Uiso 0.223(8) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P1 114.817(13) . 3_565 ?
P1 Cu1 P1 114.819(13) . 2_665 ?
P1 Cu1 P1 114.818(13) 3_565 2_665 ?
P1 Cu1 Cl1 103.375(18) . . ?
P1 Cu1 Cl1 103.375(18) 3_565 . ?
P1 Cu1 Cl1 103.375(18) 2_665 . ?
P1 Cu1 Br1 103.375(18) . . ?
P1 Cu1 Br1 103.375(18) 3_565 . ?
P1 Cu1 Br1 103.375(18) 2_665 . ?
P1 Cu1 Cu2 76.625(18) . . ?
P1 Cu1 Cu2 76.625(18) 3_565 . ?
P1 Cu1 Cu2 76.625(18) 2_665 . ?
Cl1 Cu1 Cu2 180.0 . . ?
Br1 Cu1 Cu2 180.0 . . ?
N1 Cu2 N1 118.66(2) 3_565 . ?
N1 Cu2 N1 118.66(2) 3_565 2_665 ?
N1 Cu2 N1 118.66(2) . 2_665 ?
N1 Cu2 Cu1 96.70(5) 3_565 . ?
N1 Cu2 Cu1 96.70(5) . . ?
N1 Cu2 Cu1 96.70(5) 2_665 . ?
C1 P1 C9 102.72(17) . . ?
C1 P1 C6 105.1(4) . . ?
C9 P1 C6 94.2(2) . . ?
C1 P1 C6' 105.0(15) . . ?
C1 P1 C9' 98.0(6) . . ?
C6' P1 C9' 92.8(8) . . ?
C1 P1 Cu1 116.60(8) . . ?
C9 P1 Cu1 115.89(14) . . ?
C6 P1 Cu1 119.0(3) . . ?
C6' P1 Cu1 112.3(13) . . ?
C9' P1 Cu1 127.9(6) . . ?
C5 N1 C1 118.2(2) . . ?
C5 N1 Cu2 120.73(17) . . ?
C1 N1 Cu2 121.11(16) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 P1 113.17(18) . . ?
C2 C1 P1 125.13(18) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 122.8(2) . . ?
C7 C6 P1 108.3(3) . . ?
C8 C7 C6 109.2(3) . . ?
C7 C8 C9 111.6(4) . . ?
C8 C9 P1 103.5(3) . . ?
C7' C6' P1 103.2(13) . . ?
C8' C7' C6' 124.5(14) . . ?
C7' C8' C9' 104.9(12) . . ?
C8' C9' P1 111.7(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2465(7) . ?
Cu1 P1 2.2466(7) 3_565 ?
Cu1 P1 2.2466(7) 2_665 ?
Cu1 Cl1 2.3573(9) . ?
Cu1 Br1 2.3573(9) . ?
Cu1 Cu2 2.7305(7) . ?
Cu2 N1 2.006(2) 3_565 ?
Cu2 N1 2.006(2) . ?
Cu2 N1 2.006(2) 2_665 ?
Cl2 O2 0.720(4) 9 ?
P1 C1 1.830(2) . ?
P1 C9 1.831(4) . ?
P1 C6 1.835(5) . ?
P1 C6' 1.846(15) . ?
P1 C9' 1.880(13) . ?
N1 C5 1.347(3) . ?
N1 C1 1.352(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.379(4) . ?
C6 C7 1.539(6) . ?
C7 C8 1.510(6) . ?
C8 C9 1.518(5) . ?
C6' C7' 1.491(15) . ?
C7' C8' 1.455(13) . ?
C8' C9' 1.508(13) . ?
