Tetrakis(triphenylphosphane-κ<i>P</i>)silver(I) tetrafluoridoborate
Huang, Xu; Qiu, Qi-Ming; Wang, Xin; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 68 (2012) m706–; doi:10.1107/S1600536812018247

data_2234582
_publ_section_title
;
 Tetrakis(triphenylphosphane-\k<i>P</i>)silver(I) tetrafluoridoborate
;
_journal_coeditor_code           EZ2286
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m706
_journal_paper_doi               10.1107/S1600536812018247
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag (C18 H15 P1)4] B F4'
_chemical_formula_moiety         'C72 H60 Ag P4 +, B F4 -'
_chemical_formula_sum            'C72 H60 Ag B F4 P4'
_chemical_formula_weight         1243.76
_chemical_name_systematic
;
Tetrakis(triphenylphosphane-\k<i>P</i>)silver(I) tetrafluoridoborate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.2445(12)
_cell_length_b                   14.2445(12)
_cell_length_c                   51.591(4)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.907
_cell_measurement_theta_min      2.385
_cell_volume                     9065.7(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            15472
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       white
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                2167
_reflns_number_total             3548
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2286.cif
_cod_data_source_block           I
_cod_original_cell_volume        9065.7(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2234582
_cod_database_fobs_code          2234582