Crystal structure of tris[μ~2~-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-bromido-trisilver(I) bromide‒<i>N</i>,<i>N</i>'-phenylthiourea (1/1)
Nimthong-Roldán, Arunpatcha; Wattanakanjana, Yupa; Rodkeaw, Jintana; Acta Crystallographica Section E 71 (2015) m89–m90; doi:10.1107/S2056989015005150

data_2240514
_publ_section_title
;
 Crystal structure of
 tris[\m~2~-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']di-\m~3~-bromido-trisilver(I)
 bromide--<i>N</i>,<i>N</i>'-phenylthiourea (1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m89
_journal_page_last               m90
_journal_paper_doi               10.1107/S2056989015005150
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag3 Br2 (C25 H22 P2)3] Br, C7 H8 N2 S'
_chemical_formula_moiety         'C75 H66 Ag3 Br2 P6 +, Br -, C7 H8 N2 S'
_chemical_formula_sum            'C82 H74 Ag3 Br3 N2 P6 S'
_chemical_formula_weight         1868.65
_chemical_name_systematic
;
Tris[\m~2~-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']di-\
\m~3~-bromido-\
trisilver(I) bromide--<i>N</i>,<i>N</i>'-phenylthiourea (1/1)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.859(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.550(2)
_cell_length_b                   28.329(6)
_cell_length_c                   25.622(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9879
_cell_measurement_theta_min      2.4153
_cell_volume                     7618(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015) and SHELXLE (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54265
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.552
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         22914
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                16918
_reflns_number_total             22914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2229sup1.cf
_cod_data_source_block           I
_cod_database_code               2240514
_cod_database_fobs_code          2240514
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_checksum              20379
_shelx_res_checksum              95710
_shelxl_version_number           2.014