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_4347967
_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            'C104.46 Cl24'
_chemical_formula_weight         2105.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.423(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.306(2)
_cell_length_b                   12.3220(10)
_cell_length_c                   27.987(3)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     7374.9(14)
_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 0.973
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53978
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        31.775
_diffrn_reflns_theta_max         35.635
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       block
_exptl_crystal_F_000             4139
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             8171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00809_si_002.cif
_cod_data_source_block           PART
_cod_original_cell_volume        7374.9(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347967
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              8811
_shelx_hkl_checksum              70972