Bis(trimethylphosphine)silver(I) hexafluorophosphate
Alyea, Elmer C.; Kannan, Shanmugaperumal; Meehan, Paul R.; Acta Crystallographica Section C 58 (2002) m365–m367; doi:10.1107/S0108270102007734

data_2012835
_publ_section_title
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 Bis(trimethylphosphine)silver(I) hexafluorophosphate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m365
_journal_page_last               m367
_journal_paper_doi               10.1107/S0108270102007734
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ag (C3 H9 P)2] P F6'
_chemical_formula_moiety         'C6 H18 Ag P2 + , F6 P -'
_chemical_formula_sum            'C6 H18 Ag F6 P3'
_chemical_formula_weight         404.98
_chemical_name_systematic
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Bis(trimethylphosphine)silver(I) hexafluorophosphate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7912(12)
_cell_length_b                   8.4725(7)
_cell_length_c                   14.768(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      10.01
_cell_volume                     1475.3(4)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 2002)'
_computing_publication_material
'NRCVAX96, SHELXL97 and PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1795
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'variation +-1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'via six \y scans at 4\% steps (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.0107(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1387
_reflns_number_total             1795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1552.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_database_code               2012835
_cod_database_fobs_code          2012835