Bis[μ~2~-bis(diphenylphosphino)methane]-1:2κ^2^<i>P</i>:<i>P</i>';2:3κ^2^<i>P</i>:<i>P</i>'-dichlorido-1κ<i>Cl</i>,3κ<i>Cl</i>-<i>triangulo</i>-trigold(I) hexafluorophosphate
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Shardlow, Ellen J.; Acta Crystallographica Section E 63 (2007) m1698–m1699; doi:10.1107/S160053680702421X

data_2213703
_publ_section_title
;Bis[\m~2~-bis(diphenylphosphino)methane]-1:2\k^2^<i>P</i>:<i>P</i>';2:3\k^2^<i>P</i>:<i>P</i>'-dichlorido-1\k<i>Cl</i>,3\k<i>Cl</i>-<i>triangulo</i>-trigold(I)
 hexafluorophosphate
;
_journal_coeditor_code           BT2371
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1698
_journal_page_last               m1699
_journal_paper_doi               10.1107/S160053680702421X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Au3 Cl2(C25 H22 P2)2] (P F6)'
_chemical_formula_moiety         'C50 H44 Au3 Cl2 P4 + , F6 P -'
_chemical_formula_sum            'C50 H44 Au3 Cl2 F6 P5'
_chemical_formula_weight         1575.56
_chemical_name_systematic
;
Bis[\m~2~-bis(diphenylphosphino)methane]-
1:2\k^2^<i>P</i>:<i>P</i>';2:3\k^2^<i>P</i>:<i>P</i>'-
dichlorido-1\k<i>Cl</i>,3\k<i>Cl</i>-trigold(I)
hexafluorophosphate
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                105.9872(8)
_cell_angle_beta                 101.5928(7)
_cell_angle_gamma                101.6696(8)
_cell_formula_units_Z            2
_cell_length_a                   9.67400(10)
_cell_length_b                   15.4549(2)
_cell_length_c                   18.9003(3)
_cell_measurement_reflns_used    12197
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2559.58(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23737
_diffrn_reflns_theta_full        27.865
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         1.165
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.893
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.95
_refine_diff_density_min         -4.06
_refine_ls_extinction_coef       25(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001843
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.371 0.154 0.134
Prince, E. (1982). Mathematical Techniques in Crystallography and
Materials Science. New York: Springer-Verlag.
Watkin, D. (1994). <i>Acta Cryst.</i> A<b>50</b>, 411--437.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0577
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                8452
_reflns_number_total             12197
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt2371.cif
_cod_data_source_block           I
_cod_database_code               2213703
_cod_database_fobs_code          2213703