Synthesis of different types of alkoxy fullerene derivatives from chlorofullerene C60Cl6.
Khakina, Ekaterina A.; Kraevaya, Ol'ga A.; Popova, Maria L.; Peregudov, Alexander S.; Troyanov, Sergey I.; Chernyak, Alexander V.; Martynenko, Vyacheslav M.; Kulikov, Alexander V.; Schols, Dominique; Troshin, Pavel A.; Organic & biomolecular chemistry 15 (2017) 773–777; doi:10.1039/c6ob02251k

data_7155348
_publ_section_title
;
 Synthesis of different types of alkoxy fullerene derivatives from
 chlorofullerene C60Cl6.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              773
_journal_page_last               777
_journal_paper_doi               10.1039/c6ob02251k
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C70 H25 Br O5'
_chemical_formula_weight         1025.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-31 deposited with the CCDC.
2016-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7650(10)
_cell_length_b                   17.3500(10)
_cell_length_c                   24.003(2)
_cell_measurement_reflns_used    24000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     8231.2(9)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118624
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        31.775
_diffrn_reflns_theta_max         36.183
_diffrn_reflns_theta_min         1.805
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       plate
_exptl_crystal_F_000             4160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorobenzene'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4087
_reflns_number_total             9880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02251k2.cif
_cod_data_source_block           M27b
_cod_depositor_comments          'Adding full bibliography for 7155348.cif.'
_cod_database_code               7155348
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              28514