7-{Diphenyl[(triphenylphosphine)aurio]phosphine(1+)-<i>P</i>}-8-methyl-7,8-dicarba-<i>nido</i>-undecaborate(1‒) dichloromethane hemisolvate
Crespo, Olga; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Acta Crystallographica Section C 56 (2000) 46–47; doi:10.1107/S0108270199014328

data_2010510
_publ_section_title
;7-{Diphenyl[(triphenylphosphine)aurio]phosphine(1+)-<i>P</i>}-8-methyl-7,8-dicarba-<i>nido</i>-undecaborate(1--)
 dichloromethane hemisolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               47
_journal_paper_doi               10.1107/S0108270199014328
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au (C15 H23 B9 P)(C18 H15 P)], 0.5C H2 Cl2'
_chemical_formula_moiety         '(C33 H38 Au B9 P2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C33.5 H39 Au B9 Cl P2'
_chemical_formula_weight         833.29
_chemical_name_systematic
;
 7-[Triphenylphosphine(diphenylphosphino)gold(I)-P]-8-methyl-7,8-
 dicarba-nido-undecaborate(-1)  Dichloromethane hemisolvate
;
_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                69.925(3)
_cell_angle_beta                 72.338(3)
_cell_angle_gamma                66.953(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3770(8)
_cell_length_b                   12.5180(10)
_cell_length_c                   15.4837(12)
_cell_measurement_reflns_used    8011
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1869.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  .017
_diffrn_reflns_av_sigmaI/netI    .0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22230
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  .518
_exptl_absorpt_correction_T_min  .400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular wedge'
_exptl_crystal_F_000             822
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.07
_refine_diff_density_min         -.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10779
_refine_ls_number_restraints     443
_refine_ls_restrained_S_all      .971
_refine_ls_R_factor_all          .023
_refine_ls_R_factor_gt           .020
_refine_ls_shift/su_max          .027
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                9788
_reflns_number_total             10779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1352.cif
_cod_data_source_block           I
_cod_original_cell_volume        1869.1(2)
_cod_original_formula_sum        'C33.50 H39 Au B9 Cl P2'
_cod_database_code               2010510
_cod_database_fobs_code          2010510