Probing the nature of intramolecular (sp<sup>3</sup>)C-H⋯Cu(I) interactions in organo thione copper(I) cages.
Ramakant, Girbide Amitkumar; Muduli, Gopendra; Rai, Rakesh Kumar; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3118–3126; doi:10.1039/d4dt03294b

data_7717819
_publ_section_title
;
 Probing the nature of intramolecular (sp<sup>3</sup>)C-H&#x22ef;Cu(I)
 interactions in organo thione copper(I) cages.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3118
_journal_page_last               3126
_journal_paper_doi               10.1039/d4dt03294b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C37 H34 Br2 Cu2 N6 S1.978'
_chemical_formula_sum            'C37 H34 Br2 Cu2 N6 S1.98'
_chemical_formula_weight         913.01
_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     iterative
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                73.897(2)
_cell_angle_beta                 77.002(2)
_cell_angle_gamma                89.100(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3032(7)
_cell_length_b                   14.4037(10)
_cell_length_c                   15.4154(10)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      25.924
_cell_measurement_theta_min      2.450
_cell_volume                     2139.0(3)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.731
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1885 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.5560.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic whiteish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             915
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0448
_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/[\s^2^(Fo^2^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6244
_reflns_number_total             9496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03294b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717819--7717822.cif.'
_cod_database_code               7717819
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.630
_shelx_estimated_absorpt_t_min   0.534
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: S2(0.989) S1(0.989)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C6(H6A,H6B), C23(H23A,H23B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C29(H29), C26(H26), C33(H33), C36(H36), C27(H27), C35(H35),
 C13(H13), C28(H28), C3(H3), C34(H34), C10(H10), C12(H12), C7(H7), C4(H4),
 C11(H11), C5(H5)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5667
_shelx_fab_checksum              20781
_olex2_submission_special_instructions 'No special instructions were received'