(<i>N</i>-Phenylthiourea-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)silver(I) nitrate
Mekarat, Sofia; Pakawatchai, Chaveng; Saithong, Saowanit; Acta Crystallographica Section E 70 (2014) m281–m282; doi:10.1107/S1600536814014147

data_2239684
_publ_section_title
;
 (<i>N</i>-Phenylthiourea-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)silver(I)
 nitrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m281
_journal_page_last               m282
_journal_paper_doi               10.1107/S1600536814014147
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ag (C7 H8 N2 S) (C18 H15 P)2] N O3'
_chemical_formula_moiety         'C43 H38 Ag N2 P2 S +, N O3 -'
_chemical_formula_sum            'C43 H38 Ag N3 O3 P2 S'
_chemical_formula_weight         846.63
_chemical_name_systematic
'(<i>N</i>-Phenylthiourea-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)silver(I) nitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.0680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6113(5)
_cell_length_b                   10.6431(4)
_cell_length_c                   26.4365(10)
_cell_measurement_reflns_used    13930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.27
_cell_volume                     3808.3(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  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.023
_diffrn_reflns_theta_min         1.504
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+2.6456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                8261
_reflns_number_total             9196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7242sup1.cf
_cod_data_source_block           I
_cod_database_code               2239684
_cod_database_fobs_code          2239684
_shelx_hkl_checksum              52255
_shelx_res_checksum              12196
_shelxl_version_number           .2013