Crystal structure of chlorido[1-(4-nitrophenyl)thiourea-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)silver(I)
Nimthong-Roldán, Arunpatcha; Sripa, Paramee; Wattanakanjana, Yupa; Acta Crystallographica Section E 73 (2017) 829–831; doi:10.1107/S2056989017006405

data_2242169
_publ_section_title
;
 Crystal structure of
 chlorido[1-(4-nitrophenyl)thiourea-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_journal_coeditor_code           LH5841
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              829
_journal_page_last               831
_journal_paper_doi               10.1107/S2056989017006405
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ag Cl (C7 H7 N3 O2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H37 Ag Cl N3 O2 P2 S'
_chemical_formula_sum            'C43 H37 Ag Cl N3 O2 P2 S'
_chemical_formula_weight         865.07
_chemical_name_systematic
;
Chlorido[1-(4-nitrophenyl)thiourea-\k<i>S</i>]\
bis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.9338(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8581(2)
_cell_length_b                   28.5087(4)
_cell_length_c                   12.0272(2)
_cell_measurement_reflns_used    73254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.337
_cell_measurement_theta_min      6.015
_cell_volume                     3928.57(11)
_computing_cell_refinement
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2014)
;
_computing_data_reduction
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Rigaku RAPID II curved image plate diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            73254
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.337
_diffrn_reflns_theta_min         6.015
_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.00032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0286P)^2^+4.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                7495
_reflns_number_total             7590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5841sup1.cif
_cod_data_source_block           I
_cod_database_code               2242169
_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.395
_shelx_hkl_checksum              11315
_shelx_res_checksum              99572
_cod_database_fobs_code 2242169