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_7238031
_publ_section_title
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 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_moiety         'C37 H46 N4 O S Si2'
_chemical_formula_sum            'C37 H46 N4 O S Si2'
_chemical_formula_weight         651.03
_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_date             2019-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-03 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                67.428(6)
_cell_angle_beta                 79.859(5)
_cell_angle_gamma                81.380(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0685(5)
_cell_length_b                   14.3842(11)
_cell_length_c                   18.1853(11)
_cell_measurement_reflns_used    14061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.704
_cell_measurement_theta_min      3.341
_cell_volume                     1910.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14061
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.704
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1654P)^2^+0.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4617
_reflns_number_total             7181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04962b5.cif
_cod_data_source_block           1
_cod_database_code               7238031
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C20(H20)
3.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C0AA(H0AA,H0AB,H0AC)
;
_shelx_res_checksum              74325
_olex2_submission_special_instructions 'No special instructions were received'