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#$Date: 2025-07-06 17:35:01 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300779 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/85/7718593.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_7718593
loop_
_publ_author_name
'Petrov, Andrey A.'
'Chen, Luyi'
'Li, Mingming'
'Fateev, Sergey A.'
'Petrov, Andrey V.'
'Khrustalev, Victor N.'
'Tarasov, Alexey B.'
_publ_section_title
;
 Crystal structures and luminescence properties of halocuprates with
 trimethylsulfonium cations.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9088
_journal_page_last               9094
_journal_paper_doi               10.1039/d5dt00852b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br3 Cu2, C3 H9 S'
_chemical_formula_sum            'C3 H9 Br3 Cu2 S'
_chemical_formula_weight         443.96
_chemical_name_systematic        'trimethylsulfonium bromocuprate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.0099(2)
_cell_length_b                   6.00199(8)
_cell_length_c                   28.8341(3)
_cell_measurement_reflns_used    11112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.615
_cell_measurement_theta_min      3.048
_cell_volume                     2943.77(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18385
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.165
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.028
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_description       needle
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0595
_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)+(0.017P)²+99.9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             3494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00852b2.cif
_cod_data_source_block           TMSCu2Br3
_cod_depositor_comments
'Adding full bibliography for 7718593--7718595.cif.'
_cod_database_code               7718593
_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   0.070
_shelx_estimated_absorpt_t_max   0.571
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_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 0.41249(7) 0.2500 0.00335(4) 0.0209(3) Uani 1 2 d S T P . .
Br2 Br 0.59861(7) 0.2500 0.08874(4) 0.0241(3) Uani 1 2 d S T P . .
Br3 Br 0.42827(8) 0.7500 0.09701(4) 0.0243(3) Uani 1 2 d S T P . .
Br4 Br 0.59880(7) 1.2500 0.43655(4) 0.0256(3) Uani 1 2 d S T P . .
Br5 Br 0.67743(9) 0.7500 0.34597(7) 0.0433(4) Uani 1 2 d S T P . .
Br6 Br 0.45604(8) 0.7500 0.39403(4) 0.0267(3) Uani 1 2 d S T P A .
Br7 Br 0.53842(8) 1.2500 0.30364(5) 0.0427(5) Uani 1 2 d S T P A .
Br8 Br 0.31929(8) 1.2500 0.34518(5) 0.0357(4) Uani 1 2 d S T P A .
Br9 Br 0.37200(15) 0.7500 0.26279(8) 0.0229(5) Uani 0.5 2 d S T P A 1
Br9' Br 0.43081(16) 0.7500 0.25409(8) 0.0247(5) Uani 0.5 2 d S T P A 2
Cu1 Cu 0.50613(8) 0.4973(3) 0.05019(5) 0.0305(3) Uani 1 1 d . . . . .
Cu2 Cu 0.57424(8) 0.9943(3) 0.37289(5) 0.0361(4) Uani 1 1 d . . . . .
Cu3 Cu 0.42320(9) 0.9920(3) 0.32341(5) 0.0368(4) Uani 1 1 d . . . . .
S1 S 0.3357(2) 0.1108(7) 0.17110(13) 0.0202(8) Uani 0.5 1 d . . P . .
C1 C 0.2750(8) 0.2500 0.2120(4) 0.026(3) Uani 1 2 d S T P . .
H1A H 0.2862 0.1924 0.2431 0.039 Uiso 0.5 1 d . U P . .
H1B H 0.2861 0.4103 0.2111 0.039 Uiso 0.5 1 d . U P . .
H1C H 0.2199 0.2238 0.2043 0.039 Uiso 0.5 1 d . U P . .
C2 C 0.4287(7) 0.2500 0.1795(4) 0.025(2) Uani 1 2 d S T P . .
H2A H 0.4539 0.1920 0.2076 0.037 Uiso 0.5 1 d . U P . .
H2B H 0.4626 0.2225 0.1527 0.037 Uiso 0.5 1 d . U P . .
H2C H 0.4199 0.4106 0.1829 0.037 Uiso 0.5 1 d . U P . .
C3 C 0.3032(7) 0.2500 0.1178(4) 0.030(3) Uani 1 2 d S T P . .
H3A H 0.2519 0.1907 0.1086 0.045 Uiso 0.5 1 d . U P . .
H3B H 0.2989 0.4107 0.1233 0.045 Uiso 0.5 1 d . U P . .
H3C H 0.3415 0.2225 0.0931 0.045 Uiso 0.5 1 d . U P . .
S2 S 0.29504(19) 0.2500 0.46954(12) 0.0365(8) Uani 1 2 d DS T P . .
C4 C 0.3994(9) 0.2500 0.4787(6) 0.060(4) Uani 1 2 d S T P . .
H4A H 0.4263 0.2500 0.4487 0.090 Uiso 1 2 d S U P . .
H4B H 0.4140 0.3833 0.4963 0.090 Uiso 0.5 1 d . U P . .
H4C H 0.4140 0.1167 0.4963 0.090 Uiso 0.5 1 d . U P . .
C5 C 0.2578(9) 0.2500 0.5275(6) 0.060(4) Uani 1 2 d S T P . .
H5A H 0.2001 0.2500 0.5268 0.090 Uiso 1 2 d S U P . .
H5B H 0.2765 0.1167 0.5435 0.090 Uiso 0.5 1 d . U P . .
H5C H 0.2765 0.3833 0.5435 0.090 Uiso 0.5 1 d . U P . .
C6 C 0.2792(12) 0.5428(10) 0.4602(8) 0.060(4) Uani 0.5 1 d D . P . .
H6A H 0.2959 0.5822 0.4288 0.090 Uiso 0.5 1 d . U P . .
H6B H 0.2230 0.5763 0.4639 0.090 Uiso 0.5 1 d . U P . .
H6C H 0.3095 0.6294 0.4828 0.090 Uiso 0.5 1 d . U P . .
S3 S 0.6158(4) 0.7500 0.1732(2) 0.0337(16) Uani 0.5 2 d DS T P B 1
C7 C 0.6379(14) 0.979(4) 0.2109(7) 0.042(5) Uani 0.5 1 d . . P B 1
H7A H 0.5974 0.9891 0.2348 0.064 Uiso 0.5 1 d . U P C 1
H7B H 0.6893 0.9481 0.2264 0.064 Uiso 0.5 1 d . U P D 1
H7C H 0.6415 1.1135 0.1932 0.064 Uiso 0.5 1 d . U P E 1
C8 C 0.7003(14) 0.7500 0.1356(10) 0.042(5) Uani 0.5 2 d DS T P B 1
H8A H 0.6956 0.6390 0.1107 0.064 Uiso 0.25 1 d . U P F 1
H8B H 0.7011 0.8979 0.1211 0.064 Uiso 0.25 1 d . U P G 1
H8C H 0.7492 0.7500 0.1534 0.064 Uiso 0.5 2 d S U P H 1
S4 S 0.6472(5) 0.8880(15) 0.1878(3) 0.0242(17) Uani 0.25 1 d D . P I 2
C9 C 0.677(2) 0.7500 0.1353(6) 0.049(5) Uani 0.5 2 d DS T P I 2
H9A H 0.6451 0.8011 0.1092 0.074 Uiso 0.25 1 d . U P J 2
H9B H 0.7323 0.7834 0.1297 0.074 Uiso 0.25 1 d . U P K 2
H9C H 0.6701 0.5889 0.1394 0.074 Uiso 0.25 1 d . U P L 2
C10 C 0.719(2) 0.7500 0.2249(11) 0.049(5) Uani 0.5 2 d S T P I 2
H10A H 0.7126 0.8025 0.2571 0.074 Uiso 0.25 1 d . U P M 2
H10B H 0.7097 0.5888 0.2239 0.074 Uiso 0.25 1 d . U P N 2
H10C H 0.7720 0.7832 0.2142 0.074 Uiso 0.25 1 d . U P O 2
C11 C 0.5582(8) 0.7500 0.2053(10) 0.049(5) Uani 0.5 2 d DS T P I 2
H11D H 0.5139 0.8094 0.1880 0.074 Uiso 0.25 1 d . U P P 2
H11A H 0.5637 0.5900 0.1994 0.074 Uiso 0.25 1 d . U P Q 2
H11B H 0.5499 0.7742 0.2387 0.074 Uiso 0.25 1 d . U P R 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0157
1 1 -2 0.1184
-1 0 -1 0.0205
0 1 -2 0.1197
2 0 1 0.0222
-1 0 0 0.0163
-1 1 0 0.1186
-2 0 1 0.0163
-2 1 2 0.0945
1 1 0 0.1226
1 0 -1 0.0232
0 1 2 0.1116
-1 0 2 0.0127
1 0 -2 0.0222
0 0 -1 0.0212
0 0 1 0.0116
-2 -2 1 0.1274
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 Br1 Cu1 70.80(7) 7_565 . ?
Cu1 Br1 Cu1 68.88(5) . 5_665 ?
Cu1 Br1 Cu1 108.89(5) . 3_645 ?
Cu1 Br2 Cu1 75.22(8) . 7_565 ?
Cu1 Br3 Cu1 77.46(8) . 7_575 ?
Cu2 Br4 Cu2 78.38(9) . 7_585 ?
Cu2 Br5 Cu2 74.76(9) 7_575 . ?
Cu2 Br6 Cu2 69.82(8) . 7_575 ?
Cu2 Br6 Cu3 107.85(7) . 7_575 ?
Cu2 Br6 Cu3 69.98(5) . . ?
Cu2 Br6 Cu3 107.84(7) 7_575 . ?
Cu3 Br6 Cu3 69.06(8) 7_575 . ?
Cu3 Br7 Cu3 74.37(8) 7_585 . ?
Cu3 Br7 Cu2 111.49(7) . 7_585 ?
Cu3 Br7 Cu2 69.54(5) . . ?
Cu2 Br7 Cu2 72.64(8) 7_585 . ?
Cu3 Br8 Cu3 79.07(9) . 7_585 ?
Cu3 Br9 Cu3 73.29(10) . 7_575 ?
Cu3 Br9' Cu3 71.90(10) . 7_575 ?
Br3 Cu1 Br2 118.72(7) . . ?
Br3 Cu1 Br1 108.45(6) . . ?
Br2 Cu1 Br1 106.84(6) . . ?
Br3 Cu1 Br1 105.04(6) . 5_665 ?
Br2 Cu1 Br1 106.65(6) . 5_665 ?
Br1 Cu1 Br1 111.12(5) . 5_665 ?
Br5 Cu2 Br4 120.10(8) . . ?
Br5 Cu2 Br6 107.42(7) . . ?
Br4 Cu2 Br6 108.47(6) . . ?
Br5 Cu2 Br7 106.43(7) . . ?
Br4 Cu2 Br7 104.39(7) . . ?
Br6 Cu2 Br7 109.74(6) . . ?
Br8 Cu3 Br9 107.77(8) . . ?
Br8 Cu3 Br9' 128.33(9) . . ?
Br8 Cu3 Br7 103.22(7) . . ?
Br9 Cu3 Br7 118.34(8) . . ?
Br9' Cu3 Br7 97.76(8) . . ?
Br8 Cu3 Br6 108.31(7) . . ?
Br9 Cu3 Br6 108.07(7) . . ?
Br9' Cu3 Br6 107.32(7) . . ?
Br7 Cu3 Br6 110.65(7) . . ?
C1 S1 C2 101.7(5) . . ?
C1 S1 C3 99.6(5) . . ?
C2 S1 C3 99.5(5) . . ?
S1 C1 H1A 109.2 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 109.4 . . ?
S1 C1 H1C 109.3 . . ?
H1A C1 H1C 109.8 . . ?
H1B C1 H1C 109.7 . . ?
S1 C2 H2A 109.3 . . ?
S1 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.6 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.6 . . ?
S1 C3 H3A 109.3 . . ?
S1 C3 H3B 109.7 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.4 . . ?
H3B C3 H3C 109.4 . . ?
C5 S2 C4 102.3(8) . . ?
C5 S2 C6 95.0(7) . 7_565 ?
C4 S2 C6 99.8(7) . 7_565 ?
C5 S2 C6 95.0(7) . . ?
C4 S2 C6 99.8(7) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.1 . . ?
H4A C4 H4B 109.7 . . ?
S2 C4 H4C 109.1 . . ?
H4A C4 H4C 109.7 . . ?
H4B C4 H4C 109.6 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.0 . . ?
H5A C5 H5B 109.6 . . ?
S2 C5 H5C 109.0 . . ?
H5A C5 H5C 109.6 . . ?
H5B C5 H5C 110.1 . . ?
S2 C6 H6A 109.4 . . ?
S2 C6 H6B 109.2 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.8 . . ?
H6A C6 H6C 109.7 . . ?
H6B C6 H6C 109.2 . . ?
C7 S3 C7 100.1(16) . 7_575 ?
C7 S3 C8 101.4(10) . . ?
S3 C7 H7A 109.1 . . ?
S3 C7 H7B 108.2 . . ?
H7A C7 H7B 108.2 . . ?
S3 C7 H7C 109.7 . . ?
H7A C7 H7C 111.7 . . ?
H7B C7 H7C 109.9 . . ?
S3 C8 H8A 111.9 . . ?
S3 C8 H8B 105.4 . . ?
H8A C8 H8B 107.8 . . ?
S3 C8 H8C 111.3 . . ?
H8A C8 H8C 117.0 . . ?
H8B C8 H8C 102.3 . . ?
C11 S4 C9 105.4(13) . . ?
C11 S4 C10 100.9(13) . . ?
C9 S4 C10 95.4(14) . . ?
S4 C9 H9A 110.0 . . ?
S4 C9 H9B 108.7 . . ?
H9A C9 H9B 110.3 . . ?
S4 C9 H9C 108.4 . . ?
H9A C9 H9C 109.2 . . ?
H9B C9 H9C 110.2 . . ?
S4 C10 H10A 109.6 . . ?
S4 C10 H10B 108.9 . . ?
H10A C10 H10B 109.0 . . ?
S4 C10 H10C 109.9 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.9 . . ?
S4 C11 H11D 109.8 . . ?
S4 C11 H11A 108.8 . . ?
H11D C11 H11A 110.1 . . ?
S4 C11 H11B 109.2 . . ?
H11D C11 H11B 109.8 . . ?
H11A C11 H11B 109.2 . . ?
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 Cu1 2.5619(17) . ?
Br1 Cu1 2.5689(17) 5_665 ?
Br2 Cu1 2.4317(17) . ?
Br3 Cu1 2.4245(17) . ?
Br4 Cu2 2.4287(17) . ?
Br5 Cu2 2.4153(18) . ?
Br6 Cu2 2.562(2) . ?
Br6 Cu3 2.5629(18) . ?
Br7 Cu3 2.562(2) . ?
Br7 Cu2 2.5913(19) . ?
Br8 Cu3 2.4322(19) . ?
Br9 Cu3 2.434(2) . ?
Br9' Cu3 2.474(2) . ?
S1 C1 1.776(12) . ?
S1 C2 1.805(12) . ?
S1 C3 1.834(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9808 . ?
C1 H1C 0.9762 . ?
C2 H2A 0.9806 . ?
C2 H2B 0.9787 . ?
C2 H2C 0.9802 . ?
C3 H3A 0.9797 . ?
C3 H3B 0.9798 . ?
C3 H3C 0.9809 . ?
S2 C5 1.788(17) . ?
S2 C4 1.794(16) . ?
S2 C6 1.798(3) . ?
C4 H4A 0.9775 . ?
C4 H4B 0.9793 . ?
C4 H4C 0.9793 . ?
C5 H5A 0.9819 . ?
C5 H5B 0.9761 . ?
C5 H5C 0.9761 . ?
C6 H6A 0.9773 . ?
C6 H6B 0.9828 . ?
C6 H6C 0.9801 . ?
S3 C7 1.79(2) . ?
S3 C8 1.800(3) . ?
C7 H7A 0.9768 . ?
C7 H7B 0.9988 . ?
C7 H7C 0.9564 . ?
C8 H8A 0.9818 . ?
C8 H8B 0.9810 . ?
C8 H8C 0.9771 . ?
S4 C11 1.799(3) . ?
S4 C9 1.800(3) . ?
S4 C10 1.82(3) . ?
C9 H9A 0.9810 . ?
C9 H9B 0.9689 . ?
C9 H9C 0.9820 . ?
C10 H10A 0.9849 . ?
C10 H10B 0.9805 . ?
C10 H10C 0.9746 . ?
C11 H11D 0.9728 . ?
C11 H11A 0.9799 . ?
C11 H11B 0.9831 . ?
