Synthesis and properties of open-cage fullerene C60 derivatives: impact of the extended π-conjugation
Hashikawa, Yoshifumi; Yasui, Hidefumi; Kurotobi, Kei; Murata, Yasujiro; Materials Chemistry Frontiers 2 (2018) 206–; doi:10.1039/C7QM00449D

data_1553701
_publ_section_title
;
 Synthesis and properties of open-cage fullerene C60 derivatives: impact
 of the extended \p-conjugation
;
_journal_issue                   2
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              206
_journal_paper_doi               10.1039/C7QM00449D
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C39 H50 N2 O S4'
_chemical_formula_weight         691.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2017-09-28 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.820(4)
_cell_angle_beta                 99.259(5)
_cell_angle_gamma                95.596(3)
_cell_formula_units_Z            2
_cell_length_a                   7.622(3)
_cell_length_b                   14.074(5)
_cell_length_c                   18.644(7)
_cell_measurement_reflns_used    6371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.18
_cell_volume                     1844.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8919
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      7.964
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0528P)^2^+0.5284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                5615
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qm00449d2.cif
_cod_data_source_block           1ttpyd
_cod_original_cell_volume        1844.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553701