Cu(i) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural, photophysical and computational studies
Neshat, Abdollah; Varestan, Solmaz; Halvagar, Mohammad Reza; New Journal of Chemistry 42 (2018) 2036–; doi:10.1039/C7NJ03521G

data_7056852
_publ_section_title
;
 Cu(i) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and
 dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural,
 photophysical and computational studies
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2036
_journal_paper_doi               10.1039/C7NJ03521G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C32 H24 B Cu N4 P S2'
_chemical_formula_sum            'C32 H24 B Cu N4 P S2'
_chemical_formula_weight         633.81
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-03T17:08:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-03 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                82.36(3)
_cell_angle_beta                 79.31(3)
_cell_angle_gamma                72.56(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6163(19)
_cell_length_b                   10.933(2)
_cell_length_c                   15.489(3)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      1.96
_cell_volume                     1521.4(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.81
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2403
_diffrn_reflns_Laue_measured_fraction_full 0.81
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9366
_diffrn_reflns_point_group_measured_fraction_full 0.81
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         23.254
_diffrn_reflns_theta_min         1.342
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.565
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      0.545
_refine_ls_R_factor_all          0.3028
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                754
_reflns_number_total             4349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03521g2.cif
_cod_data_source_block           sad1
_cod_depositor_comments
'Adding full bibliography for 7056852--7056853.cif.'
_cod_database_code               7056852