Chlorido[5-methoxy-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol disolvate
Meng, Qing-Xuan; Acta Crystallographica Section E 70 (2014) m60–; doi:10.1107/S1600536814001251

data_2239024
_publ_section_title
;
 Chlorido[5-methoxy-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
 methanol disolvate
;
_journal_coeditor_code           CV5442
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m60
_journal_paper_doi               10.1107/S1600536814001251
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cu Cl (C8 H8 N2 O S) (C18 H15 P)2], 2C H4 O'
_chemical_formula_moiety         'C44 H38 Cl Cu N2 O P2 S, 2 (C H4 O)'
_chemical_formula_sum            'C46 H46 Cl Cu N2 O3 P2 S'
_chemical_formula_weight         867.84
_chemical_name_systematic
'Chlorido[5-methoxy-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I) methanol disolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.839(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8354(9)
_cell_length_b                   18.4979(17)
_cell_length_c                   18.7933(18)
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.945
_cell_measurement_theta_min      2.615
_cell_volume                     4456.6(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_sigmaI/netI    0.1683
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22332
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                3113
_reflns_number_total             7835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5442sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239024
_cod_database_fobs_code          2239024