Crystal structures and luminescence properties of halocuprates with trimethylsulfonium cations.
Petrov, Andrey A.; Chen, Luyi; Li, Mingming; Fateev, Sergey A.; Petrov, Andrey V.; Khrustalev, Victor N.; Tarasov, Alexey B.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9088–9094; doi:10.1039/d5dt00852b

data_7718595
_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         'C3 H9 I3 Cu2 S'
_chemical_formula_sum            'C3 H9 Cu2 I3 S'
_chemical_formula_weight         1751.80
_chemical_name_systematic        'trimethylsulfonium iodocuprate'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_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            4
_cell_length_a                   17.7139(14)
_cell_length_b                   6.3941(6)
_cell_length_c                   29.860(2)
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.67
_cell_volume                     3382.1(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            107527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         1.784
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.107
_exptl_absorpt_correction_T_max  0.7218
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.1241 after correction.
The Ratio of minimum to maximum transmission is 0.5959.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.440
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+28.8348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3947
_reflns_number_total             4624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00852b2.cif
_cod_data_source_block           mo_cxy2103_0ma
_cod_depositor_comments
'Adding full bibliography for 7718593--7718595.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C3 H9 I3 Cu2 S'
_cod_database_code               7718595
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.207
_shelx_estimated_absorpt_t_min   0.145
_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. Restrained distances
 S3-C10 \\sim S3-C7 \\sim S4-C10A \\sim S4-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 \\sim C7 \\sim C10 \\sim S4 \\sim C8 \\sim C9 \\sim C10A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 2.5 within 2A
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) = Uanis(C10A)
4. Others
 Fixed Sof: I8(0.5) I9(0.25) I10(0.25) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) H2C(0.5) H3A(0.5) H3B(0.5) H3C(0.5) S2(0.5) S3(0.25) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C10(0.25) H10D(0.25) H10E(0.25) H10F(0.25) S4(0.25)
 C8(0.25) H8A(0.25) H8B(0.25) H8C(0.25) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25)
 C10A(0.25) H10A(0.25) H10B(0.25) H10C(0.25)
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C10(H10D,H10E,H10F)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10A(H10A,H10B,H10C)
;
_shelx_res_checksum              92993
_shelx_hkl_checksum              9677
_olex2_submission_special_instructions 'No special instructions were received'