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_7056853
_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 H43 B Cu N2 P S4'
_chemical_formula_sum            'C32 H43 B Cu N2 P S4'
_chemical_formula_weight         688.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-03T15:37:09-00:00
_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                90
_cell_angle_beta                 90.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.495(2)
_cell_length_b                   23.223(5)
_cell_length_c                   14.166(3)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.68
_cell_volume                     3452.5(12)
_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 0.96
_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  0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.96
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12927
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.684
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       Block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5835
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2549
_reflns_number_total             5835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03521g2.cif
_cod_data_source_block           sad1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056852--7056853.cif.
;
_cod_database_code               7056853
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.778