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_4315422
_publ_section_title
;
 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         'C128 H80 Au P, 3(C H Cl3)'
_chemical_formula_sum            'C131 H83 Au Cl9 P'
_chemical_formula_weight         2203.96
_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                88.4870(10)
_cell_angle_beta                 86.7880(10)
_cell_angle_gamma                72.517(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1223(16)
_cell_length_b                   15.9245(17)
_cell_length_c                   23.844(3)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      3.85
_cell_volume                     5467.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66872
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.412
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         25781
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                16015
_reflns_number_total             25781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100428f_si_002_3.cif
_cod_data_source_block           yr210s-3
_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               4315422