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_4344597
_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         'C50 Cl10 O'
_chemical_formula_sum            'C50 Cl10 O'
_chemical_formula_weight         971.00
_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'
_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
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.882(3)
_cell_length_b                   17.661(4)
_cell_length_c                   13.003(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3181.4(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       Block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0220P)^2^+8.0475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3294
_reflns_number_total             3642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02239_si_002.cif
_cod_data_source_block           C50Cl10O
_cod_original_cell_volume        3181.3(11)
_cod_database_code               4344597
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Restrained distances
 C2-C12
 1.402 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C1(0.5) C2A(0.5) C2B(0.5) C3A(0.5) C3B(0.5) C4(0.5) C5(0.5)
 C6(0.5) C7(0.5) C9(0.5) C10(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5)
 C16(0.5) C17(0.5) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5)
 C24(0.5) C25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.5)
 C32(0.5) C33(0.5) C34(0.5) C35(0.5) C36(0.5) C37(0.5) C38(0.5) C39(0.5)
 C40(0.5) C41(0.5) C42(0.5) C43(0.5) C44(0.5) C45(0.5) C46(0.5) C47(0.5)
 C48(0.5) Cl4A(0.5) Cl4B(0.5) O1(0.5) C2(0.5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'