Coinage Metal Pyrazolates [(3,5-(CF3)2Pz)M]3 (M = Au, Ag, Cu) as Buckycatchers.
Jayaratna, Naleen B.; Olmstead, Marilyn M.; Kharisov, Boris I.; Dias, H. V. Rasika; Inorganic chemistry 55 (2016) 8277–8280; doi:10.1021/acs.inorgchem.6b01709

data_4348834
_publ_section_title
;
 Coinage Metal Pyrazolates [(3,5-(CF3)2Pz)M]3 (M = Au, Ag, Cu) as
 Buckycatchers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8277
_journal_page_last               8280
_journal_paper_doi               10.1021/acs.inorgchem.6b01709
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C30 H6 Au6 F36 N12), 1(C60)'
_chemical_formula_sum            'C120 H12 Au12 F72 N24'
_chemical_formula_weight         5521.13
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.823(6)
_cell_length_b                   36.823(6)
_cell_length_c                   36.823(6)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      3.13
_cell_volume                     49930(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            114226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.214
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             39936
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0204P)^2^+2581.5422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1986
_reflns_number_total             2281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01709_si_002.cif
_cod_data_source_block           au
_cod_original_cell_volume        49930(23)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4348834
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.224
_shelx_estimated_absorpt_t_max   0.352
_shelx_res_checksum              73051
_shelx_hkl_checksum              300