Regioselective Oxidation of Fused-Pentagon Chlorofullerenes.
Zhang, Zhen-Qiang; Chen, Shu-Fen; Gao, Cong-Li; Zhou, Ting; Shan, Gui-Juan; Tan, Yuan-Zhi; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; Inorganic chemistry 55 (2016) 543–545; doi:10.1021/acs.inorgchem.5b02239

data_4344598
_publ_section_title
;
 Regioselective Oxidation of Fused-Pentagon Chlorofullerenes.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              543
_journal_page_last               545
_journal_paper_doi               10.1021/acs.inorgchem.5b02239
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C56 Cl10 O'
_chemical_formula_sum            'C56 Cl10 O'
_chemical_formula_weight         1043.06
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6824(15)
_cell_length_b                   13.3999(12)
_cell_length_c                   13.9329(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3488.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7513
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.676
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+13.7620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                1788
_reflns_number_total             1874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02239_si_003.cif
_cod_data_source_block           C56Cl10O
_cod_database_code               4344598
_olex2_refinement_description
;
1. Others
 Fixed Sof: O8(0.25)
;
_olex2_submission_special_instructions 'No special instructions were received'