Polymorph, assembly, luminescence and semiconductor properties of a quinacridone derivative with extended pi-conjugated framework
Chenguang Wang; Dong Chen; Weiping Chen; Shanyong Chen; Kaiqi Ye; Hongyu Zhang; Jingying Zhang; Yue Wang; Journal of Materials Chemistry C 1 (2013) 5548–5556; doi:10.1039/C3TC30803K

data_7233497
_publ_section_title
;
 Polymorph, assembly, luminescence and semiconductor properties of a
 quinacridone derivative with extended pi-conjugated framework
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5548
_journal_page_last               5556
_journal_paper_doi               10.1039/C3TC30803K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C64 H82 N4 O2'
_chemical_formula_weight         939.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.358(17)
_cell_angle_beta                 100.19(2)
_cell_angle_gamma                90.81(2)
_cell_formula_units_Z            1
_cell_length_a                   8.958(6)
_cell_length_b                   10.065(5)
_cell_length_c                   15.398(8)
_cell_measurement_reflns_used    8278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.03
_cell_volume                     1342.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13284
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                3089
_reflns_number_total             6080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_cell_volume        1342.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233497