Trifluoromethyl Derivatives of a Monometallic Cyanide Cluster Fullerene, YCN@C<sub>82</sub>(6)(CF<sub>3</sub>)<sub>16/18</sub>.
Jin, Fei; Wang, Song; Yang, Shangfeng; Tamm, Nadezhda B.; Ioffe, Ilya N.; Troyanov, Sergey I.; Inorganic chemistry 55 (2016) 12523–12526; doi:10.1021/acs.inorgchem.6b02556

data_4349342
_publ_section_title
;
 Trifluoromethyl Derivatives of a Monometallic Cyanide Cluster Fullerene,
 YCN@C<sub>82</sub>(6)(CF<sub>3</sub>)<sub>16/18</sub>.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12523
_journal_page_last               12526
_journal_paper_doi               10.1021/acs.inorgchem.6b02556
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C103.1 H1.4 Cl0.7 F54 N Y'
_chemical_formula_weight         2393.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_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            8
_cell_length_a                   24.052(2)
_cell_length_b                   33.256(3)
_cell_length_c                   23.7790(10)
_cell_measurement_reflns_used    41500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     19020(2)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            133390
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         35.532
_diffrn_reflns_theta_min         2.527
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             9311
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.532
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         10669
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.543
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+58.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.2898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5947
_reflns_number_total             10669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02556_si_003.cif
_cod_data_source_block           yncc82cf318
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'C103.10 H1.40 Cl0.70 F54 N Y'
_cod_database_code               4349342
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              79088
_shelx_hkl_checksum              48864