Tris[μ-bis(diphenylphosphino)methane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-sulfanido-trisilver(I) hexafluoroantimonate dichloromethane disolvate
Qin, Yong-Hai; Wu, Mei-Mei; Chen, Zhong-Ning; Acta Crystallographica Section E 59 (2003) m317–m318; doi:10.1107/S1600536803009668

data_2202087
_publ_section_title
;Tris[\m-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']di-\m~3~-sulfanido-trisilver(I)
 hexafluoroantimonate dichloromethane disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m317
_journal_page_last               m318
_journal_paper_doi               10.1107/S1600536803009668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag3 (C25 H22 P2)3 (H S)2] Sb F6, 2C H2 Cl2'
_chemical_formula_moiety         'C75 H68 Ag3 P6 S2 1+, Sb F6 1-, 2C H2 Cl2'
_chemical_formula_sum            'C77 H72 Ag3 Cl4 F6 P6 S2 Sb'
_chemical_formula_weight         1948.45
_chemical_name_common            'Sb Ag3 Cl4 S2 P6 F6 C77 H72'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.08130(10)
_cell_length_b                   18.0049(2)
_cell_length_c                   28.1089(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.34
_cell_volume                     8102.37(14)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25151
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  .525
_exptl_absorpt_correction_T_min  .354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          .72
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .46
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         14088
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0802
_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^)+(0.0537P)^2^+77.3298P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                10084
_reflns_number_total             14088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6228.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8102.36(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202087
_cod_database_fobs_code          2202087