Skeletal Transformation of a Classical Fullerene C88 into a Nonclassical Fullerene Chloride C84Cl30 Bearing Quaternary Sequentially Fused Pentagons.
Jin, Fei; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.; Journal of the American Chemical Society 139 (2017) 4651–4654; doi:10.1021/jacs.7b01490

data_4126151
_publ_section_title
;
 Skeletal Transformation of a Classical Fullerene C88 into a Nonclassical
 Fullerene Chloride C84Cl30 Bearing Quaternary Sequentially Fused
 Pentagons.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4651
_journal_page_last               4654
_journal_paper_doi               10.1021/jacs.7b01490
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C84 Cl32.12 O1.07 V0.71'
_chemical_formula_weight         2200.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.767(5)
_cell_angle_beta                 80.923(7)
_cell_angle_gamma                84.766(9)
_cell_formula_units_Z            4
_cell_length_a                   17.2709(8)
_cell_length_b                   19.3481(6)
_cell_length_c                   22.4940(10)
_cell_measurement_reflns_used    50000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     7378.0(6)
_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 0.897
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            111665
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.631
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       needle
_exptl_crystal_F_000             4300
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00250(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2254
_refine_ls_number_reflns         29140
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0400P)^2^+67.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25196
_reflns_number_total             29140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01490_si_002.cif
_cod_data_source_block           fr921vsb13a
_cod_database_code               4126151
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              68097
_shelx_hkl_checksum              2316