Indenone-fused N-heteroacenes
Ding, Fangwei; Xia, Debin; Ge, Congwu; Kang, Zhenchao; Yang, Yulin; Fan, Ruiqing; Lin, Kaifeng; Gao, Xike; Journal of Materials Chemistry C 7 (2019) 14314–; doi:10.1039/C9TC04962B

data_7238027
_publ_section_title
;
 Indenone-fused N-heteroacenes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              14314
_journal_paper_doi               10.1039/C9TC04962B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C36 H46 N4 S2 Si2'
_chemical_formula_weight         655.07
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-03 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                69.651(11)
_cell_angle_beta                 79.985(11)
_cell_angle_gamma                86.698(9)
_cell_formula_units_Z            2
_cell_length_a                   7.7604(9)
_cell_length_b                   14.5145(16)
_cell_length_c                   18.046(2)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.360
_cell_measurement_theta_min      3.413
_cell_volume                     1876.8(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13573
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.360
_diffrn_reflns_theta_min         3.413
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0845
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.3184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4033
_reflns_number_total             7044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04962b6.cif
_cod_data_source_block           1
_cod_original_cell_volume        1876.7(4)
_cod_database_code               7238027
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1303