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_4130530
_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            'C102 H30 F42 N6 O12'
_chemical_formula_weight         2329.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '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                 91.677(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2365(15)
_cell_length_b                   33.0466(16)
_cell_length_c                   32.1833(15)
_cell_measurement_temperature    100(2)
_cell_volume                     31081(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1403
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43534
_diffrn_reflns_theta_full        61.66
_diffrn_reflns_theta_max         61.66
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.896
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         23414
_refine_ls_number_restraints     1488
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.2928
_refine_ls_R_factor_gt           0.1947
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4437
_refine_ls_wR_factor_ref         0.5012
_reflns_number_gt                5870
_reflns_number_total             23414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04368_si_002.cif
_cod_data_source_block           e:\weiwei\crystal\mengdong\160102a\160102a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4130530