Synthesis and physical properties of zethrene derivatives bearing donor/acceptor substituents at 7,14-positions.
Hibi, Daijiro; Kitabayashi, Kenichi; Shimizu, Akihiro; Umeda, Rui; Tobe, Yoshito; Organic & biomolecular chemistry 11 (2013) 8256–8261; doi:10.1039/c3ob41674g

data_7153192
_publ_section_title
;
 Synthesis and physical properties of zethrene derivatives bearing
 donor/acceptor substituents at 7,14-positions.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8256
_journal_page_last               8261
_journal_paper_doi               10.1039/c3ob41674g
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C60 H64 N2'
_chemical_formula_sum            'C60 H64 N2'
_chemical_formula_weight         813.13
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                109.672(3)
_cell_angle_beta                 99.920(3)
_cell_angle_gamma                95.891(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3513(16)
_cell_length_b                   13.8685(18)
_cell_length_c                   14.6594(16)
_cell_measurement_temperature    113(2)
_cell_volume                     2479.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24389
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9520
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                5009
_reflns_number_total             11254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41674g.txt
_cod_data_source_block           kitaba_3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153192