Formation of Hexagonal Fullerene Layers from Neutral and Negatively Charged Fullerenes in {(Ph3P)3Au(+)}2(C60(•-))2(C60)·C6H4Cl2 Containing Gold Cations with the C3v Symmetry.
Konarev, Dmitri V.; Khasanov, Salavat S.; Otsuka, Akihiro; Ishikawa, Manabu; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Inorganic chemistry 53 (2014) 6850–6855; doi:10.1021/ic500689n

data_4340000
_publ_section_title
;
 Formation of Hexagonal Fullerene Layers from Neutral and Negatively
 Charged Fullerenes in
 {(Ph3P)3Au(+)}2(C60(&#x2022;-))2(C60)&#x00B7;C6H4Cl2 Containing Gold
 Cations with the C3v Symmetry.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6850
_journal_page_last               6855
_journal_paper_doi               10.1021/ic500689n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '1.5(C60), C54 H45 P3 Au1, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C147 H47 Au Cl P3'
_chemical_formula_weight         2138.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(8)
_cell_formula_units_Z            12
_cell_length_a                   17.1760(6)
_cell_length_b                   17.1760(4)
_cell_length_c                   101.643(11)
_cell_measurement_reflns_used    27038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     25969(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       134
_diffrn_reflns_limit_l_min       -133
_diffrn_reflns_number            76013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         2.372
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             12840
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.77
_exptl_transmission_factor_min   0.69
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     8317
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+95.8504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5367
_reflns_number_total             7629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500689n_si_002.cif
_cod_data_source_block           '_(Au(Ph3P)3)2_(C60)3_C6H4Cl2'
_cod_depositor_comments          'Adding full bibliography for 4340000.cif.'
_cod_original_cell_volume        25969(3)
_cod_database_code               4340000
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4