(1-Acetylthiourea-κ<i>S</i>)bromidobis(triphenylphosphane-κ<i>P</i>)silver(I)
Pakawatchai, Chaveng; Jantaramas, Piyapong; Mokhagul, Jedsada; Nimthong, Ruthairat; Acta Crystallographica Section E 68 (2012) m1506–m1507; doi:10.1107/S1600536812045199

data_2236955
_publ_section_title
;
 (1-Acetylthiourea-\k<i>S</i>)bromidobis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_journal_coeditor_code           LH5550
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1506
_journal_page_last               m1507
_journal_paper_doi               10.1107/S1600536812045199
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag Br (C3 H6 N2 O S) (C18 H15 P)2]'
_chemical_formula_moiety         'C39 H36 Ag Br N2 O P2 S'
_chemical_formula_sum            'C39 H36 Ag Br N2 O P2 S'
_chemical_formula_weight         830.48
_chemical_name_systematic
;
(1-Acetylthiourea-\k<i>S</i>)bromidobis(triphenylphosphane-\k<i>P</i>)silver(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.091(2)
_cell_angle_beta                 80.955(3)
_cell_angle_gamma                72.261(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4684(12)
_cell_length_b                   12.9898(14)
_cell_length_c                   14.8354(16)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.878
_cell_measurement_theta_min      2.2895
_cell_volume                     1813.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25247
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                6789
_reflns_number_total             8788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5550.cif
_cod_data_source_block           I
_cod_database_code               2236955
_cod_database_fobs_code          2236955