Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']-μ-chlorido-chlorido-1κ<i>Cl</i>-(1-phenylthiourea-2κ<i>S</i>)disilver acetonitrile hemisolvate
Nimthong-Roldán, Arunpatcha; Ratthiwal, Janejira; Wattanakanjana, Yupa; Acta Crystallographica Section E 71 (2015) m133–m134; doi:10.1107/S2056989015008981

data_2240780
_publ_section_title
;
 Crystal structure of
 bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']-\m-chlorido-chlorido-1\k<i>Cl</i>-(1-phenylthiourea-2\k<i>S</i>)disilver
 acetonitrile hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m133
_journal_page_last               m134
_journal_paper_doi               10.1107/S2056989015008981
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ag2 Cl2 (C7 H8 N2 S) (C25 H22 P2)2], 0.5C2 H3 N'
_chemical_formula_moiety         '2(C57 H52 Ag2 Cl2 N2 P4 S), C2 H3 N'
_chemical_formula_sum            'C116 H107 Ag4 Cl4 N5 P8 S2'
_chemical_formula_weight         2456.22
_chemical_name_systematic
;Bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']-\m-chlorido-chlorido-1\k<i>Cl</i>-(1-phenylthiourea-2\k<i>S</i>)disilver
acetonitrile hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.6130(12)
_cell_length_b                   16.5078(4)
_cell_length_c                   21.7975(6)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2896
_cell_measurement_theta_min      2.2834
_cell_volume                     10930.3(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (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 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       plate
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         13309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0258P)^2^+25.3039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                11256
_reflns_number_total             13309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2019sup1.cf
_cod_data_source_block           I
_cod_database_code               2240780
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              89608
_shelx_res_checksum              81351
_shelxl_version_number           2.014
_cod_database_fobs_code 2240780