Three-Bladed Rylene Propellers with Three-Dimensional Network Assembly for Organic Electronics.
Meng, Dong; Fu, Huiting; Xiao, Chengyi; Meng, Xiangyi; Winands, Thorsten; Ma, Wei; Wei, Wei; Fan, Bingbing; Huo, Lijun; Doltsinis, Nikos L.; Li, Yan; Sun, Yanming; Wang, Zhaohui; Journal of the American Chemical Society 138 (2016) 10184–10190; doi:10.1021/jacs.6b04368

data_4130531
_publ_section_title
;
 Three-Bladed Rylene Propellers with Three-Dimensional Network Assembly
 for Organic Electronics.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10184
_journal_page_last               10190
_journal_paper_doi               10.1021/jacs.6b04368
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C144 H150 N6 O12 Se3'
_chemical_formula_weight         2393.58
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.871(5)
_cell_length_b                   40.663(8)
_cell_length_c                   31.272(6)
_cell_measurement_temperature    173(2)
_cell_volume                     30851(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1623
_diffrn_reflns_av_sigmaI/netI    0.1421
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            128100
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.767
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10032
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         35308
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.3327
_refine_ls_R_factor_gt           0.1772
_refine_ls_shift/su_max          0.306
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4266
_refine_ls_wR_factor_ref         0.4982
_reflns_number_gt                8319
_reflns_number_total             35308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04368_si_003.cif
_cod_data_source_block           e:\crystals\mx4665a\m
_cod_database_code               4130531