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#$Date: 2024-07-05 18:19:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248629.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_7248629
loop_
_publ_author_name
'Knorr, Michael'
'Viau, Lydie'
'Knauer, Lena'
'Strohmann, Carsten'
'Rousselin, Yoann'
'Kubicki, Marek M.'
_publ_section_title
;
 Polymeric CuX coordination compounds assembled from acetylenic thioether
 ligands RSCH2CCCH2R (R = C6H11, t-Bu): effect of the RS-group,
 halide and stoichiometry on the network architecture and the luminescence
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              2953
_journal_page_last               2975
_journal_paper_doi               10.1039/D4CE00173G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H22 Br2 Cu S2'
_chemical_formula_sum            'C12 H22 Br2 Cu S2'
_chemical_formula_weight         453.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-04-03
_audit_creation_method
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                65.156(4)
_cell_angle_beta                 70.131(4)
_cell_angle_gamma                84.401(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1382(11)
_cell_length_b                   9.9911(8)
_cell_length_c                   11.2700(10)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      3.67
_cell_volume                     876.92(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.6489.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0197
_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/[σ²(Fo²)+(0.0182P)²+1.1017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             4027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00173g2.cif
_cod_data_source_block           CP10
_cod_depositor_comments
'Adding full bibliography for 7248612--7248631.cif.'
_cod_database_code               7248629
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.490
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.15267(3) 0.30015(2) 1.04064(2) 0.03480(7) Uani 1 1 d . . . . .
Br2 Br 0.69949(2) 0.63327(2) 0.41863(2) 0.01528(5) Uani 1 1 d . . . . .
Cu1 Cu 0.41213(3) 0.62202(2) 0.51247(2) 0.01460(6) Uani 1 1 d . . . . .
S1 S 0.34773(6) 0.58991(5) 0.74098(5) 0.01676(10) Uani 1 1 d . . . . .
S2 S 0.35081(5) 0.81416(5) 0.33725(5) 0.01498(9) Uani 1 1 d . . . . .
C1 C 0.3847(3) 0.7578(2) 0.7594(2) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.3169(3) 0.8919(3) 0.6699(3) 0.0334(5) Uani 1 1 d . . . . .
H2A H 0.360323 0.905072 0.573142 0.050 Uiso 1 1 calc R U . . .
H2B H 0.343425 0.980167 0.677364 0.050 Uiso 1 1 calc R U . . .
H2C H 0.203339 0.876774 0.701799 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5623(3) 0.7751(3) 0.7090(3) 0.0317(5) Uani 1 1 d . . . . .
H3A H 0.603386 0.687303 0.767324 0.048 Uiso 1 1 calc R U . . .
H3B H 0.593667 0.862645 0.714724 0.048 Uiso 1 1 calc R U . . .
H3C H 0.603872 0.786313 0.612743 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3176(3) 0.7330(3) 0.9116(2) 0.0381(6) Uani 1 1 d . . . . .
H4A H 0.203564 0.724433 0.941749 0.057 Uiso 1 1 calc R U . . .
H4B H 0.350014 0.816702 0.922343 0.057 Uiso 1 1 calc R U . . .
H4C H 0.356047 0.641951 0.968157 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1374(2) 0.5578(2) 0.80594(19) 0.0187(4) Uani 1 1 d . . . . .
H5A H 0.090381 0.654400 0.773263 0.022 Uiso 1 1 calc R U . . .
H5B H 0.110886 0.498598 0.763535 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0623(2) 0.4813(2) 0.9595(2) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.1559(2) 0.7807(2) 0.3348(2) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.1070(3) 0.9220(3) 0.2355(2) 0.0308(5) Uani 1 1 d . . . . .
H8A H 0.107594 1.002209 0.263688 0.046 Uiso 1 1 calc R U . . .
H8B H 0.001812 0.905649 0.237774 0.046 Uiso 1 1 calc R U . . .
H8C H 0.180068 0.948631 0.141201 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0492(2) 0.7441(2) 0.4836(2) 0.0234(4) Uani 1 1 d . . . . .
H9A H 0.076924 0.650190 0.546113 0.035 Uiso 1 1 calc R U . . .
H9B H -0.059364 0.735930 0.489728 0.035 Uiso 1 1 calc R U . . .
H9C H 0.061717 0.822742 0.510308 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1543(3) 0.6528(2) 0.2956(2) 0.0235(4) Uani 1 1 d . . . . .
H10A H 0.218513 0.680932 0.198343 0.035 Uiso 1 1 calc R U . . .
H10B H 0.047050 0.628540 0.308410 0.035 Uiso 1 1 calc R U . . .
H10C H 0.196240 0.566522 0.354658 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4897(2) 0.8126(2) 0.17651(19) 0.0186(4) Uani 1 1 d . . . . .
H11A H 0.594966 0.799399 0.185134 0.022 Uiso 1 1 calc R U . . .
H11B H 0.462286 0.726390 0.165002 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4955(2) 0.9462(2) 0.0517(2) 0.0179(4) Uani 1 1 d . . . . .
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'
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'
S S 0.1246 0.1234 '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
Cu1 Br2 Cu1 69.258(12) . 2_666 ?
Br2 Cu1 Br2 110.741(12) . 2_666 ?
Br2 Cu1 Cu1 56.551(11) . 2_666 ?
Br2 Cu1 Cu1 54.190(11) 2_666 2_666 ?
S1 Cu1 Br2 93.070(15) . 2_666 ?
S1 Cu1 Br2 106.402(16) . . ?
S1 Cu1 Cu1 107.015(17) . 2_666 ?
S2 Cu1 Br2 102.124(16) . . ?
S2 Cu1 Br2 116.851(16) . 2_666 ?
S2 Cu1 Cu1 125.813(18) . 2_666 ?
S2 Cu1 S1 127.17(2) . . ?
C1 S1 Cu1 113.79(7) . . ?
C5 S1 Cu1 102.63(6) . . ?
C5 S1 C1 105.99(10) . . ?
C7 S2 Cu1 111.40(6) . . ?
C11 S2 Cu1 105.48(6) . . ?
C11 S2 C7 105.47(9) . . ?
C2 C1 S1 111.15(15) . . ?
C2 C1 C3 110.87(19) . . ?
C2 C1 C4 110.8(2) . . ?
C3 C1 S1 103.42(15) . . ?
C3 C1 C4 110.4(2) . . ?
C4 C1 S1 109.97(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 108.1 . . ?
S1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 S1 116.85(15) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 Br1 113.19(14) . . ?
C6 C6 Br1 118.3(2) 2_567 . ?
C6 C6 C5 128.3(2) 2_567 . ?
C8 C7 S2 109.55(14) . . ?
C8 C7 C9 109.86(17) . . ?
C9 C7 S2 103.68(13) . . ?
C10 C7 S2 111.46(14) . . ?
C10 C7 C8 111.09(18) . . ?
C10 C7 C9 110.96(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 108.6 . . ?
S2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 S2 114.54(14) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C12 C12 C11 178.0(3) 2_675 . ?
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
Br1 C6 1.9041(19) . ?
Br2 Cu1 2.4692(4) . ?
Br2 Cu1 2.5405(4) 2_666 ?
Cu1 Cu1 2.8474(5) 2_666 ?
Cu1 S1 2.3225(5) . ?
Cu1 S2 2.2924(5) . ?
S1 C1 1.850(2) . ?
S1 C5 1.817(2) . ?
S2 C7 1.855(2) . ?
S2 C11 1.8301(19) . ?
C1 C2 1.525(3) . ?
C1 C3 1.527(3) . ?
C1 C4 1.528(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(3) . ?
C6 C6 1.329(4) 2_567 ?
C7 C8 1.528(3) . ?
C7 C9 1.529(3) . ?
C7 C10 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.466(3) . ?
C12 C12 1.192(4) 2_675 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 48.80(17) . . . . ?
Cu1 S1 C1 C3 -70.22(15) . . . . ?
Cu1 S1 C1 C4 171.84(16) . . . . ?
Cu1 S1 C5 C6 159.03(13) . . . . ?
Cu1 S2 C7 C8 169.48(13) . . . . ?
Cu1 S2 C7 C9 52.25(14) . . . . ?
Cu1 S2 C7 C10 -67.17(14) . . . . ?
Cu1 S2 C11 C12 -166.58(13) . . . . ?
S1 C5 C6 Br1 -52.91(18) . . . . ?
S1 C5 C6 C6 132.3(3) . . . 2_567 ?
C1 S1 C5 C6 -81.35(16) . . . . ?
C5 S1 C1 C2 -63.22(17) . . . . ?
C5 S1 C1 C3 177.76(14) . . . . ?
C5 S1 C1 C4 59.8(2) . . . . ?
C7 S2 C11 C12 75.42(16) . . . . ?
C11 S2 C7 C8 -76.57(16) . . . . ?
C11 S2 C7 C9 166.20(13) . . . . ?
C11 S2 C7 C10 46.78(16) . . . . ?
