Versatility of chlorination-promoted skeletal transformation pathways in C<sub>76</sub> fullerene.
Sudarkova, S. M.; Mazaleva, O. N.; Konoplev-Esgenburg, R A; Troyanov, S. I.; Ioffe, I. N.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4554–4559; doi:10.1039/c8dt00245b

data_7045804
_publ_section_title
;
 Versatility of chlorination-promoted skeletal transformation pathways in
 C<sub>76</sub> fullerene.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4554
_journal_page_last               4559
_journal_paper_doi               10.1039/c8dt00245b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C76 Cl30'
_chemical_formula_weight         1976.26
_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
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                70.727(7)
_cell_angle_beta                 74.218(8)
_cell_angle_gamma                65.031(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6301(6)
_cell_length_b                   15.1650(7)
_cell_length_c                   18.0940(8)
_cell_measurement_reflns_used    33000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     3161.8(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 0.837
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.837
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45863
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        30.100
_diffrn_reflns_theta_max         33.703
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Liquid SbCl5'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0215(7)
_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   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         12551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_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^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12205
_reflns_number_total             12551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00245b1.cif
_cod_data_source_block           c76sb05
_cod_depositor_comments          'Adding full bibliography for 7045804.cif.'
_cod_database_code               7045804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              60306