Iodido[5-methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) methanol monosolvate
Jiang, Yu-Han; Qiu, Qi-Ming; Jiang, Rui-Xia; Huang, Xu; Jin, Qiong-Hua; Acta Crystallographica Section E 68 (2012) m1295–; doi:10.1107/S1600536812039165

data_2236350
_publ_section_title
;
 Iodido[5-methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
 methanol monosolvate
;
_journal_coeditor_code           HY2586
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1295
_journal_paper_doi               10.1107/S1600536812039165
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu I (C8 H8 N2 S) (C18 H15 P)2], C H4 O'
_chemical_formula_moiety         'C44 H38 Cu I N2 P2 S, C H4 O'
_chemical_formula_sum            'C45 H42 Cu I N2 O P2 S'
_chemical_formula_weight         911.27
_chemical_name_systematic
;
Iodido[5-methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-
\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I) methanol monosolvate
;
_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                 96.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6081(11)
_cell_length_b                   10.5938(8)
_cell_length_c                   25.976(2)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.33
_cell_volume                     4263.8(5)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20808
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.6408
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0172P)^2^+5.6518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                5465
_reflns_number_total             7504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2586.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236350
_cod_database_fobs_code          2236350