Synthesis of bright red-emissive dicyanoetheno-bridged hexa-peri-hexabenzocoronene dimers.
Oda, Kazuma; Hiroto, Satoru; Hisaki, Ichiro; Shinokubo, Hiroshi; Organic & biomolecular chemistry 15 (2017) 1426–1434; doi:10.1039/c6ob02775j

data_7155446
_publ_section_title
;
 Synthesis of bright red-emissive dicyanoetheno-bridged
 hexa-peri-hexabenzocoronene dimers.
;
_journal_issue                   6
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1426
_journal_page_last               1434
_journal_paper_doi               10.1039/c6ob02775j
_journal_volume                  15
_journal_year                    2017
_chemical_formula_moiety         'C180 H138 Cl2 N2'
_chemical_formula_sum            'C180 H138 Cl2 N2'
_chemical_formula_weight         2399.99
_chemical_properties_physical    ', Light-sensitive'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                84.2590
_cell_angle_beta                 81.4740
_cell_angle_gamma                77.2470
_cell_formula_units_Z            1
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_cell_length_c                   22.2312
_cell_measurement_reflns_used    30579
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.699
_cell_measurement_theta_min      1.045
_cell_volume                     3333.947
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement.details
' 2.00 degrees, -1.0 sec, detector distance 75.02 mm'
_diffrn_measurement_device_type  'SPring-8 BL38B1, CCD(MX225HE Rayonix)'
_diffrn_measurement.method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30579
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1266.00
_exptl_crystal_size_max          0.050
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_exptl_crystal_size_min          0.005
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     845
_refine_ls_number_reflns         10878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1581P)^2^+4.8117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.3091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6850
_reflns_number_total             10878
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ob02775j2.cif
_cod_data_source_block           shino_2
_cod_depositor_comments
'Adding full bibliography for 7155446--7155447.cif.'
_cod_original_cell_volume        3333.9473
_cod_database_code               7155446
_shelx_res_checksum              19392