Discrete copper(i) chalcogenones with metal–metal interaction
Mandal, Suman; Harijan, Dinesh; Kumari, Kusum; Singh, Saurabh Kumar; Rengan, Aravind Kumar; Prabusankar, Ganesan; New Journal of Chemistry 48 (2024) 12501–12509; doi:10.1039/D4NJ01758G

data_7063237
_publ_section_title
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 Discrete copper(i) chalcogenones with metal--metal interaction
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_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12501
_journal_page_last               12509
_journal_paper_doi               10.1039/D4NJ01758G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_sum            'C50 H44 Cu2 I2 N4 S2'
_chemical_formula_weight         1145.89
_chemical_name_systematic        1
_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
_audit_creation_date             2024-05-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                93.5040(10)
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                111.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4449(3)
_cell_length_b                   11.2293(3)
_cell_length_c                   21.4005(6)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.065
_cell_measurement_theta_min      2.222
_cell_volume                     2319.83(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-IVPHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00268(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0269P)^2^+0.8764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7915
_reflns_number_total             10254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01758g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063237--7063239.cif.'
_cod_database_code               7063237
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.648
_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.a Ternary CH refined with riding coordinates:
 C9(H9), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C29(H29), C36(H36), C46(H46), C15(H15), C41(H41), C20(H20),
 C30(H30), C8(H8), C6(H6), C7(H7), C43(H43), C24(H24), C37(H37), C32(H32),
 C31(H31), C16(H16), C39(H39), C44(H44), C22(H22), C45(H45), C18(H18), C23(H23),
  C38(H38), C17(H17)
2.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C50(H50A,H50B,
 H50C)
;
_shelx_res_checksum              8215
_shelx_hkl_checksum              10076
_olex2_submission_special_instructions 'No special instructions were received'