Bis[bis(diphenylphosphinomethyl)phenylphosphine]dichlorotetragold(I) bis[chlorotris(pentafluorophenyl)aurate(III)]
Bardají, Manuel; Laguna, Antonio; Villacampa, M. Dolores; Acta Crystallographica Section C 56 (2000) e487–e488; doi:10.1107/S0108270100012518

data_2011534
_publ_section_title
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 Bis[bis(diphenylphosphinomethyl)phenylphosphine]dichlorotetragold(I)
 bis[chlorotris(pentafluorophenyl)aurate(III)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e487
_journal_page_last               e488
_journal_paper_doi               10.1107/S0108270100012518
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au4 (C32 H29 P3)2 Cl2] [AuCl (C6 F5)3]2'
_chemical_formula_moiety         'C64 H58 Au4 Cl2 P6, 2C18 Au Cl F15'
_chemical_formula_sum            'C100 H58 Au6 Cl4 F30 P6'
_chemical_formula_weight         3338.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.93(2)
_cell_angle_beta                 86.36(3)
_cell_angle_gamma                71.46(3)
_cell_formula_units_Z            1
_cell_length_a                   12.193(6)
_cell_length_b                   14.439(8)
_cell_length_c                   16.531(9)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      9
_cell_volume                     2512(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Siemens--Stoe AED-2'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .060
_diffrn_reflns_av_sigmaI/netI    .0933
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12573
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.033
_exptl_absorpt_correction_T_max  .125
_exptl_absorpt_correction_T_min  .039
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .23
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      .975
_refine_ls_R_factor_all          .086
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                6194
_reflns_number_total             8863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0390.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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               2011534
_cod_database_fobs_code          2011534