Bis[μ-1,3-bis(diphenylphosphino)propane]disilver(I) bis(tetrafluoroborate)
Smith, Michele L.; Almond, Philip M.; Albrecht-Schmitt, Thomas E.; Hill, William E.; Acta Crystallographica Section E 59 (2003) m1013–m1014; doi:10.1107/S1600536803022554

data_2202284
_publ_section_title
;
 Bis[\m-1,3-bis(diphenylphosphino)propane]disilver(I)
 bis(tetrafluoroborate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1013
_journal_page_last               m1014
_journal_paper_doi               10.1107/S1600536803022554
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag2 (C27 H26 P2)2] (B F4)2'
_chemical_formula_moiety         'C54 H52 Ag2 P4 2+, 2B F4 1-'
_chemical_formula_sum            'C54 H52 Ag2 B2 F8 P4'
_chemical_formula_weight         1214.20
_chemical_name_common
'Bis[\m-1,3-bis(diphenylphosphino)propane]disilver bis(tetrafluoroborate)'
_chemical_name_systematic
;
Bis[\m-1,3-bis(diphenylphosphino)propane]disilver bis(tetrafluoroborate)
;
_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
_cell_angle_alpha                90.908(2)
_cell_angle_beta                 114.075(2)
_cell_angle_gamma                112.741(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6882(7)
_cell_length_b                   11.3911(7)
_cell_length_c                   12.9037(8)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      2.308
_cell_volume                     1294.46(15)
_computing_cell_refinement       'SMART and SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXP97 in SHELXTL97'
_computing_publication_material  'XCIF in SHELXTL97'
_computing_structure_refinement  'SHELXL97 in SHELXTL97'
_computing_structure_solution    'SHELXS97 in SHELXTL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13475
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP in SHELXTL97; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.047
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.0875P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                5813
_reflns_number_total             6396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        1294.46(14)
_cod_database_code               2202284
_cod_database_fobs_code          2202284