New Isolated-Pentagon-Rule Isomer of C92 Isolated as Trifluoromethyl and Chlorido Derivatives: C92(38)(CF3)14/16 and C92(38)Cl20/22.
Tamm, Nadezhda B.; Troyanov, Sergey I.; Inorganic chemistry 54 (2015) 10527–10529; doi:10.1021/acs.inorgchem.5b01740

data_4346595
_publ_section_title
;
 New Isolated-Pentagon-Rule Isomer of C92 Isolated as Trifluoromethyl and
 Chlorido Derivatives: C92(38)(CF3)14/16 and C92(38)Cl20/22.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10527
_journal_page_last               10529
_journal_paper_doi               10.1021/acs.inorgchem.5b01740
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C112.5 H Cl0.7 F48'
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_cell_length_c                   25.412(2)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
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_computing_structure_solution    SHELXD
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_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
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_diffrn_reflns_Laue_measured_fraction_full 0.896
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_diffrn_reflns_limit_h_max       33
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_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
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_exptl_crystal_colour            orange
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_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             15551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01740_si_008.cif
_cod_data_source_block           test
_cod_original_cell_volume        8033.2(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C112.50 H Cl0.70 F48'
_cod_database_code               4346595
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              45850
_shelx_hkl_checksum              94810