Synthesis, Isolation, and Addition Patterns of Trifluoromethylated D5h and Ih Isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@Ih-C80(CF3)14
Shangfeng Yang; Chuanbao Chen; Mingzhi Jiao; Nadezhda B. Tamm; Maria A. Lanskikh; Erhard Kemnitz; Sergey I. Troyanov; Inorganic Chemistry 50 (2011) 3766–3771; doi:10.1021/ic200174u

data_4324911
_publ_contact_author
;
    Prof. S. I. Troyanov
    Chemistry Department
    Moscow State University
    Leninskie Gory
    119991 Moscow
    Russia
;
_publ_contact_author_email       stroyano@thermo.chem.msu.ru
_publ_contact_author_fax         '+007 095 9391240'
_publ_contact_author_phone       '+007 095 9395396'
_publ_section_title
;
 Synthesis, Isolation, and Addition Patterns of Trifluoromethylated D5h
 and Ih Isomers of Sc3N@C80: Sc3N@D5h-C80(CF3)18 and Sc3N@Ih-C80(CF3)14
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3766
_journal_page_last               3771
_journal_paper_doi               10.1021/ic200174u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C101 H8 F42 N Sc3'
_chemical_formula_weight         2167.96
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            2
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_cell_length_b                   14.2780(10)
_cell_length_c                   20.9570(10)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     3473.5(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.717
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0243
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_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2124
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_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.718
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12148
_refine_ls_number_restraints     24
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+18.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                11471
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200174u_si_002_2.cif
_cod_data_source_block           14-IIItol
_cod_original_cell_volume        3473.5(4)
_cod_database_code               4324911