Gold(I) Triphenylphosphine Complexes Incorporating Pentaarylfulleride Ligands
Merissa Halim; Robert D. Kennedy; Saeed I. Khan; Yves Rubin; Inorganic Chemistry 49 (2010) 3974–3976; doi:10.1021/ic100428f

data_4315420
_publ_section_title
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 Gold(I) Triphenylphosphine Complexes Incorporating Pentaarylfulleride
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3974
_journal_page_last               3976
_journal_paper_doi               10.1021/ic100428f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C113 H50 Au P, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C125 H58 Au Cl4 P'
_chemical_formula_weight         1929.45
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.7740(10)
_cell_angle_beta                 69.3100(10)
_cell_angle_gamma                63.8850(10)
_cell_formula_units_Z            2
_cell_length_a                   15.9259(14)
_cell_length_b                   16.3684(14)
_cell_length_c                   18.8575(16)
_cell_measurement_reflns_used    9431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.76
_cell_volume                     4061.5(6)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51229
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.9234
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                12821
_reflns_number_total             19762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100428f_si_002_1.cif
_cod_data_source_block           yr909s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315420