Synthesis of open-[70]fullerenes bearing huge orifices.
Hashikawa, Yoshifumi; Sadai, Shumpei; Murata, Yasujiro; Chemical communications (Cambridge, England) 59 (2023) 7387–7390; doi:10.1039/d3cc01717f

data_7131615
_publ_section_title
;
 Synthesis of open-[70]fullerenes bearing huge orifices.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7387
_journal_page_last               7390
_journal_paper_doi               10.1039/d3cc01717f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C94.5 H28 N2 O5 S5'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                82.98(5)
_cell_angle_beta                 80.57(6)
_cell_angle_gamma                80.95(4)
_cell_formula_units_Z            2
_cell_length_a                   13.25(2)
_cell_length_b                   13.47(2)
_cell_length_c                   17.15(3)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.54
_cell_volume                     2967(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12557
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0949
_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^)+(0.0787P)^2^+27.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                5656
_reflns_number_total             9554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc01717f2.cif
_cod_data_source_block           2b13_a
_cod_depositor_comments          'Adding full bibliography for 7131615.cif.'
_cod_original_cell_volume        2969(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C94.50 H28 N2 O5 S5'
_cod_database_code               7131615