Syntheses, crystal structures and Hirshfeld surface analyses of bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes
Chooto, Pipat; Saithong, Saowanit; Aemaeg, Weena; Vataporn, Siriwan; Pakawatchai, Chaveng; Innuphat, Chalermpol; Duangthong, Supunnee; Puetpaiboon, Walailak; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022004224

data_2244082
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analyses of
 bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes
;
_journal_coeditor_code           HB7984
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022004224
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu I (C7 H6 N2 S)2], C3 H6 O'
_chemical_formula_moiety         'C14 H12 Cu I N4 S2, C3 H6 O'
_chemical_formula_sum            'C17 H18 Cu I N4 O S2'
_chemical_formula_weight         548.91
_chemical_name_systematic
;
Bis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)iodidocopper(I) acetone
solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.8180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5154(3)
_cell_length_b                   22.2157(15)
_cell_length_c                   20.4062(14)
_cell_measurement_reflns_used    5872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.20
_cell_volume                     2039.8(2)
_computing_cell_refinement
;
SMART (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al</i>., 2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and pubICIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14555
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.899
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0315P)^2^+4.5225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3200
_reflns_number_total             3597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7984sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244082
_shelx_hkl_checksum              20755
_shelx_res_checksum              276
_cod_database_fobs_code 2244082