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_7717821
_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 S2'
_chemical_formula_sum            'C37 H34 Br2 Cu2 N6 S2'
_chemical_formula_weight         913.753
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                73.904(4)
_cell_angle_beta                 77.156(4)
_cell_angle_gamma                88.719(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2301(10)
_cell_length_b                   14.3455(16)
_cell_length_c                   15.4107(18)
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    121.00
_cell_measurement_theta_max      22.974
_cell_measurement_theta_min      2.312
_cell_volume                     2116.7(4)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      121.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_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            49046
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.04
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The \l/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    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             917.554
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.0130
_refine_diff_density_min         -1.2227
_refine_diff_density_rms         0.1734
_refine_ls_d_res_high            0.7964
_refine_ls_d_res_low             9.9654
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0063
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+3.2741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5346
_reflns_number_total             8741
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03294b2.cif
_cod_data_source_block           mo_1
_cod_depositor_comments
'Adding full bibliography for 7717819--7717822.cif.'
_cod_database_code               7717821
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C15(H15a,H15b), C26(H26a,H26b), C23(H23a,H23b)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C8(H8), C7(H7), C5(H5), C4(H4),
 C30(H30), C20(H20), C21(H21), C22(H22), C24(H24), C33(H33), C34(H34), C35(H35),
  C36(H36)
1.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C32(H32a,H32b,H32c), C29(H29a,H29b,H29c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Nylone loop'
_olex2_submission_special_instructions 'No special instructions were received'