Intermolecular forces in intercluster compounds consisting of gold clusters and fullerides and in a series of model compounds C60·2(PR3)AuCl
Schulz-Dobrick, Martin; Jansen, Martin; CrystEngComm 10 (2008) 661–; doi:10.1039/b800093j

data_7201940
_publ_section_title
;
 Intermolecular forces in intercluster compounds consisting of gold
 clusters and fullerides and in a series of model compounds
 C60&#x00B7;2(PR3)AuCl
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_paper_doi               10.1039/b800093j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C60, 2(C21 H21 Au Cl P)'
_chemical_formula_sum            'C102 H42 Au2 Cl2 P2'
_chemical_formula_weight         1794.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.3426(2)
_cell_length_b                   12.3426(2)
_cell_length_c                   73.352(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9677.3(3)
_computing_cell_refinement       'SMART32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'Diamond 3.0b (Crystal-Impact, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'AXS Bruker, SMART APEX'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            32256
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  0.7977
_exptl_absorpt_correction_T_min  0.4510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998).'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.258
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+43.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1720
_reflns_number_total             2303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800093j.txt
_cod_data_source_block           C602Ptol3AuCl
_cod_original_cell_volume        9677.3(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7201940