Crystal structure and Hirshfeld-surface analysis of (benzenecarbothioamide-κ<i>S</i>)bromidobis(triphenylphosphane-κ<i>P</i>)silver(I)
Ruangwut, Wattana; Saithong, Saowanit; Pakawatchai, Chaveng; Acta Crystallographica Section E 72 (2016) 984–987; doi:10.1107/S2056989016009518

data_2241729
_publ_section_title
;
 Crystal structure and Hirshfeld-surface analysis of
 (benzenecarbothioamide-\k<i>S</i>)bromidobis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_journal_coeditor_code           HB7592
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              984
_journal_page_last               987
_journal_paper_doi               10.1107/S2056989016009518
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag Br (C7 H7 N S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H37 Ag Br N P2 S'
_chemical_formula_sum            'C43 H37 Ag Br N P2 S'
_chemical_formula_weight         849.51
_chemical_name_systematic
(Benzenecarbothioamide-\k<i>S</i>)bromidobis(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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4354(5)
_cell_length_b                   14.1925(5)
_cell_length_c                   19.1682(6)
_cell_measurement_reflns_used    7218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.39
_cell_volume                     3881.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015)
;
_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 area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            52150
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9261
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.3053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                6704
_reflns_number_total             9261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7592sup1.cif
_cod_data_source_block           I
_cod_database_code               2241729
_shelx_hkl_checksum              69108
_shelx_res_checksum              21406
_cod_database_fobs_code 2241729