Bis[μ-bis(diphenylphosphino)methane-κ^2^<i>P</i>:<i>P</i>']bis[(4-toluenesulfonato-κ<i>O</i>)silver(I)] monohydrate
Zhen Ma; Jianhua Sun; Baoqing Liu; Miao Hu; Yanpeng Xing; Acta Crystallographica Section E 64 (2008) m269–m269; doi:10.1107/S1600536807067311

data_2217438
_publ_section_title
;Bis[\m-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']bis[(4-toluenesulfonato-\k<i>O</i>)silver(I)]
 monohydrate
;
_journal_coeditor_code           CF2162
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m269
_journal_page_last               m269
_journal_paper_doi               10.1107/S1600536807067311
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ag2 (C7 H7 O3 S)2 (C25 H22 P2)2], H2 O'
_chemical_formula_moiety         'C64 H58 Ag2 O6 P4 S2, H2 O'
_chemical_formula_sum            'C64 H60 Ag2 O7 P4 S2'
_chemical_formula_weight         1344.86
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphino)methane-\k^2^P:P']bis[(4-toluenesulfonato-\
\kO)silver(I)] monohydrate
;
_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                103.86(3)
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                91.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.239(2)
_cell_length_b                   11.802(2)
_cell_length_c                   23.363(5)
_cell_measurement_reflns_used    27870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.90
_cell_volume                     2998.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+6.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                11383
_reflns_number_total             13424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2162.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        2998.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217438
_cod_database_fobs_code          2217438