Tetraphenylphosphonium dibromidoaurate(I)
Cassandra L. Noack; Robbie W. Buckley; Peter C. Healy; Acta Crystallographica Section E 63 (2007) m2459–m2459; doi:10.1107/S160053680704216X

data_2215684
_publ_section_title
;
 Tetraphenylphosphonium dibromidoaurate(I)
;
_journal_coeditor_code           WM2140
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2459
_journal_page_last               m2459
_journal_paper_doi               10.1107/S160053680704216X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C24 H20 P) [Au Br2]'
_chemical_formula_moiety         'C24 H20 P + , Au Br2 -'
_chemical_formula_sum            'C24 H20 Au Br2 P'
_chemical_formula_weight         696.14
_chemical_name_systematic
;
Tetraphenylphosphonium dibromidoaurate(I)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.05(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.372(4)
_cell_length_b                   7.602(3)
_cell_length_c                   14.559(9)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.5
_cell_volume                     1147.2(10)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control Software
(Molecular Structure Corporation, 1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control Software
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
TEXSAN (Molecular Structure Corporation, 2001) and PLATON (Spek,
2003)
;
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick,
1997)
;
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      293(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2146
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.972
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.482
_refine_ls_extinction_coef       0.0051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1141
_reflns_number_total             2029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2215684
_cod_database_fobs_code          2215684