Crystal structure of (benzenecarbothioamide-κ<i>S</i>)chloridobis(triphenylphosphane-κ<i>P</i>)silver(I)
Ruangwut, Wattana; Pakawatchai, Chaveng; Acta Crystallographica Section E 70 (2014) m310–m311; doi:10.1107/S1600536814015992

data_2239820
_publ_section_title
;
 Crystal structure of
 (benzenecarbothioamide-\k<i>S</i>)chloridobis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_journal_coeditor_code           LH5718
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_page_last               m311
_journal_paper_doi               10.1107/S1600536814015992
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag Cl (C7 H7 N S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H37 Ag Cl N P2 S'
_chemical_formula_sum            'C43 H37 Ag Cl N P2 S'
_chemical_formula_weight         805.05
_chemical_name_systematic
(Benzenecarbothioamide-\k<i>S</i>)chloridobis(triphenylphosphane-\k<i>P</i>)silver(I)
_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   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 98.7110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2405(7)
_cell_length_b                   13.9271(7)
_cell_length_c                   19.0774(10)
_cell_measurement_reflns_used    7876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2908
_cell_measurement_theta_min      2.4232
_cell_volume                     3740.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008),
SHELXLE (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51284
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.669
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.9067P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                8544
_reflns_number_total             9308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5718sup1.cf
_cod_data_source_block           I
_cod_database_code               2239820
_cod_database_fobs_code          2239820
_shelx_hkl_checksum              67197
_shelx_res_checksum              23428
_shelxl_version_number           .000002012