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_4348833
_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 Cu6 F36 N12), 1(C60)'
_chemical_formula_sum            'C120 H12 Cu12 F72 N24'
_chemical_formula_weight         3920.02
_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                   36.340(3)
_cell_length_b                   36.340(3)
_cell_length_c                   36.340(3)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.60
_cell_measurement_theta_min      2.91
_cell_volume                     47990(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            106414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         2.746
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_description       block
_exptl_crystal_F_000             30336
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0001P)^2^+3778.4504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1947
_reflns_number_total             1975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01709_si_004.cif
_cod_data_source_block           cu
_cod_original_cell_volume        47991(12)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4348833
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              68059
_shelx_hkl_checksum              65206