Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetronitrile monosolvate
Wani, Kofsoh; Pakawatchai, Chaveng; Saithong, Saowanit; Acta Crystallographica Section E 69 (2013) m34–m35; doi:10.1107/S1600536812049537

data_2237154
_publ_section_title
;
 Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
 acetronitrile monosolvate
;
_journal_coeditor_code           HB7008
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m34
_journal_page_last               m35
_journal_paper_doi               10.1107/S1600536812049537
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Cl (C2 H3 N3 S) (C18 H15 P)2], C2 H3 N'
_chemical_formula_moiety         'C38 H33 Cl Cu N3 P2 S, C2 H3 N'
_chemical_formula_sum            'C40 H36 Cl Cu N4 P2 S'
_chemical_formula_weight         765.72
_chemical_name_systematic
;
Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-
\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I) acetronitrile
monosolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2348(4)
_cell_length_b                   16.4046(7)
_cell_length_c                   22.3632(9)
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.19
_cell_volume                     3754.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983), 2890 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0419P)^2^+0.5093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                6040
_reflns_number_total             6602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7008.cif
_cod_data_source_block           I
_cod_database_code               2237154
_cod_database_fobs_code          2237154