Crystal structure of tris[μ~2~-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-iodido-trisilver(I) iodide‒<i>N</i>-phenylthiourea (1/1)
Wattanakanjana, Yupa; Nimthong-Roldán, Arunpatcha; Palavat, Suthida; Puetpaiboon, Walailak; Acta Crystallographica Section E 71 (2015) m187–m188; doi:10.1107/S2056989015017120

data_2241177
_publ_section_title
;
 Crystal structure of
 tris[\m~2~-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']di-\m~3~-iodido-trisilver(I)
 iodide--<i>N</i>-phenylthiourea (1/1)
;
_journal_coeditor_code           LH5785
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_page_last               m188
_journal_paper_doi               10.1107/S2056989015017120
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag3 I2 (C25 H22 P2)3] I, C7 H8 N2 S'
_chemical_formula_moiety         'C75 H66 Ag3 I2 P6 +, I -, C7 H8 N2 S'
_chemical_formula_sum            'C82 H74 Ag3 I3 N2 P6 S'
_chemical_formula_weight         2009.62
_chemical_name_systematic
'Tris[\m~2~-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']di-\m~3~-iodido-trisilver(I) iodide--<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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.315(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8177(4)
_cell_length_b                   28.5680(11)
_cell_length_c                   26.1639(11)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.5266
_cell_measurement_theta_min      2.2949
_cell_volume                     8050.9(5)
_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
;
SHELXL2014 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Prospector CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator
;
laterally graded multilayer (Goebel) mirror
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82145
_diffrn_reflns_theta_full        67.145
_diffrn_reflns_theta_max         67.145
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    16.531
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         14160
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0506P)^2^+12.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                12277
_reflns_number_total             14160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5785sup1.cif
_cod_data_source_block           I
_cod_database_code               2241177
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.637
_shelx_hkl_checksum              90739
_shelx_res_checksum              17962
_cod_database_fobs_code 2241177