Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone‒Wales cage transformations of C70
Brotsman, Victor A.; Kemnitz, Erhard; Troyanov, Sergey I.; Chemical Communications  (2019) –; doi:10.1039/C9CC07464C

data_7124359
_publ_section_title
;
 Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone--Wales
 cage transformations of C70
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07464C
_journal_year                    2019
_chemical_formula_sum            'C70 Cl29.06 V0.71'
_chemical_formula_weight         1907.48
_chemical_name_systematic        '[70]fullerene chloride VCl4 solvate'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7784(4)
_cell_length_b                   17.8911(4)
_cell_length_c                   17.4121(3)
_cell_measurement_reflns_used    72000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.2
_cell_measurement_theta_min      6.5
_cell_volume                     6237.9(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_min         3.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             3722
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: VCl4'
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0350P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7955
_reflns_number_total             8389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07464c2.cif
_cod_data_source_block           c70cln2abs
_cod_database_code               7124359
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              9778