Five Isolated Pentagon Rule Isomers of Higher Fullerene C94 Captured as Chlorides and CF3 Derivatives: C94(34)Cl14, C94(61)Cl20, C94(133)Cl22, C94(42)(CF3)16, and C94(43)(CF3)18.
Tamm, Nadezhda B.; Yang, Shangfeng; Wei, Tao; Troyanov, Sergey I.; Inorganic chemistry 54 (2015) 2494–2496; doi:10.1021/ic503118t

data_4342461
_publ_section_title
;
 Five Isolated Pentagon Rule Isomers of Higher Fullerene C94 Captured as
 Chlorides and CF3 Derivatives: C94(34)Cl14, C94(61)Cl20, C94(133)Cl22,
 C94(42)(CF3)16, and C94(43)(CF3)18.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2494
_journal_page_last               2496
_journal_paper_doi               10.1021/ic503118t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C94 Cl14'
_chemical_formula_weight         1625.24
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_length_c                   20.7630(10)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5698.9(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.905
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.1894
_diffrn_reflns_Laue_measured_fraction_full 0.975
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.910
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_diffrn_reflns_theta_max         35.989
_diffrn_reflns_theta_min         2.376
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
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_refine_diff_density_max         0.811
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     24
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_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5302
_reflns_number_total             11885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic503118t_si_002.cif
_cod_data_source_block           9434cl14
_cod_depositor_comments
'Adding full bibliography for 4342459--4342463.cif.'
_cod_database_code               4342461
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              5381
_shelx_hkl_checksum              77473