New Isolated-Pentagon-Rule Isomers of Fullerene C98 Captured as Chloro Derivatives.
Jin, Fei; Yang, Shangfeng; Troyanov, Sergey I.; Inorganic chemistry 56 (2017) 4780–4783; doi:10.1021/acs.inorgchem.7b00568

data_4345704
_publ_section_title
;
 New Isolated-Pentagon-Rule Isomers of Fullerene C98 Captured as Chloro
 Derivatives.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4780
_journal_page_last               4783
_journal_paper_doi               10.1021/acs.inorgchem.7b00568
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C98 Cl21.46'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.827
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_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
_exptl_crystal_F_000             1905
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.511
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8890
_reflns_number_total             13062
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           fr1333
_cod_depositor_comments
'Adding full bibliography for 4345704--4345706.cif.'
_cod_database_code               4345704
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
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