Cyano- and chloro-substituted coronene diimides as solution-processable electron-transporting semiconductors
Chenhao Zhang; Ke Shi; Kang Cai; Jiajun Xie; Ting Lei; Qifan Yan; Jie-Yu Wang; Jian Pei; Dahui Zhao; Chem.Commun. 51 (2015) 7144–; doi:10.1039/C5cc01668A

data_7116997
_publ_section_title
;
 Cyano- and chloro-substituted coronene diimides as solution-processable
 electron-transporting semiconductors
;
_journal_name_full               Chem.Commun.
_journal_page_first              7144
_journal_paper_doi               10.1039/C5cc01668A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C70 H66 Cl4 N6 O4'
_chemical_formula_weight         1197.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc144pwv
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.45(3)
_cell_angle_beta                 104.45(3)
_cell_angle_gamma                119.51(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.985(2)
_cell_length_c                   15.643(3)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.26
_cell_volume                     1542.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
OLEX2: A complete structure solution, refinement and analysis program.
(Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; 
Puschmann, H., J. Appl. Cryst., 2009, 42, 339-341.)
;
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      248(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_max         27.477
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.247
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_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7016
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_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2784
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5971
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01668a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1542.0(7)
_cod_database_code               7116997
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.887
_shelxl_version_number           2013-4
_shelx_res_checksum              48776