Benzo[de]isoquinoline-1,3-dione condensed asymmetric azaacenes as strong acceptors
Zhou, Pengxin; Deng, Lanlan; Han, Zengtao; Zhao, Xiaolong; Zhang, Zhe; Huo, Shuhui; RSC Advances 12 (2022) 13480–13486; doi:10.1039/D2RA01074G

data_7244889
_publ_section_title
;
 Benzo[de]isoquinoline-1,3-dione condensed asymmetric azaacenes as strong
 acceptors
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              13480
_journal_page_last               13486
_journal_paper_doi               10.1039/D2RA01074G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C62 H67 N5 O2 Si2'
_chemical_formula_weight         970.38
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.588(6)
_cell_angle_beta                 92.604(4)
_cell_angle_gamma                102.434(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5903(3)
_cell_length_b                   17.6173(12)
_cell_length_c                   19.5808(11)
_cell_measurement_temperature    150(2)
_cell_volume                     2644.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29712
_diffrn_reflns_point_group_measured_fraction_full 0.974
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.847
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.985
_exptl_crystal_density_diffrn    1.219
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_refine_diff_density_max         0.594
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_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10176
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5919
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01074g2.cif
_cod_data_source_block           fc6_auto
_cod_database_code               7244889
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20182