New Giant Fullerenes Identified as Chloro Derivatives: Isolated-Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as Nonclassical C104Cl24.
Wang, Song; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.; Inorganic chemistry 55 (2016) 5741–5743; doi:10.1021/acs.inorgchem.6b00809

data_4347966
_publ_section_title
;
 New Giant Fullerenes Identified as Chloro Derivatives:
 Isolated-Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as
 Nonclassical C104Cl24.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5741
_journal_page_last               5743
_journal_paper_doi               10.1021/acs.inorgchem.6b00809
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C108 Cl12'
_chemical_formula_weight         1722.48
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                71.256(7)
_cell_angle_beta                 74.043(10)
_cell_angle_gamma                70.057(10)
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_cell_length_b                   14.7340(10)
_cell_length_c                   20.5000(10)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      5
_cell_volume                     3006.8(4)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.3083
_diffrn_reflns_av_unetI/netI     0.2611
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43428
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        31.775
_diffrn_reflns_theta_max         35.624
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11342
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_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.2550
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4569
_reflns_number_total             11342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00809_si_003.cif
_cod_data_source_block           c155va
_cod_database_code               4347966
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              28986
_shelx_hkl_checksum              67256