From anthraquinone to heterocoronene as stable red chromophore
Duan, Ruomeng; Schollmeyer, Dieter; Müllen, Klaus; Li, Chen; Journal of Materials Chemistry C 6 (2018) 1334–; doi:10.1039/C7TC05073A

data_7237014
_publ_section_title
;
 From anthraquinone to heterocoronene as stable red chromophore
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1334
_journal_paper_doi               10.1039/C7TC05073A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C60 H56 N4 O4, 6(C H4 O)'
_chemical_formula_sum            'C66 H80 N4 O10'
_chemical_formula_weight         1089.34
_chemical_name_systematic
1,4,7,10-Tetra(4-(tert-butyl)phenyl)-1,4,7,10-tetraazacoronene-2,3,8,9-tetraone
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-25 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.969(2)
_cell_angle_beta                 107.999(2)
_cell_angle_gamma                105.440(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3747(9)
_cell_length_b                   11.9787(10)
_cell_length_c                   12.5689(10)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     1548.4(2)
_computing_cell_refinement       'APEX II Suite'
_computing_data_collection       'APEX II Suite'
_computing_data_reduction        'APEX II Suite'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart APEX II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_min         1.727
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4312
_reflns_number_total             7047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05073a2.cif
_cod_data_source_block           3a
_cod_database_code               7237014
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              68934
_shelx_hkl_checksum              86784