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_4342460
_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 Cl20'
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_computing_data_collection       XDS
_computing_data_reduction        XDS
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_diffrn_ambient_temperature      100(2)
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_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       plate
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_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^+65.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1455
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_reflns_number_gt                11615
_reflns_number_total             14650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic503118t_si_005.cif
_cod_data_source_block           9461cl20
_cod_depositor_comments
'Adding full bibliography for 4342459--4342463.cif.'
_cod_database_code               4342460
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
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