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_7238030
_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_moiety         'C41 H50 N2 O Si2'
_chemical_formula_sum            'C41 H50 N2 O Si2'
_chemical_formula_weight         643.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-16
_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                90
_cell_angle_beta                 99.715(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.3121(18)
_cell_length_b                   7.9802(4)
_cell_length_c                   26.6542(12)
_cell_measurement_reflns_used    12577
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      71.0850
_cell_measurement_theta_min      5.0750
_cell_volume                     7403.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -26.00  70.00   0.50    4.50    --    0.00  57.00-150.00  192
  2  \w      1.00  46.00   0.50    4.50    --    0.00 -99.00-150.00   90
  3  \w    -70.00  26.00   0.50    4.50    --    0.00 -57.00  60.00  192
  4  \w    -83.00 -34.00   0.50    4.50    --    0.00 178.00 -60.00   98
  5  \w     22.00 129.00   0.50    4.50    --   55.83  77.00 -60.00  214
  6  \w    -18.00  86.00   0.50    4.50    --   55.83 -45.00 120.00  208
  7  \w    -14.00  82.00   0.50    4.50    --   55.83 -61.00  60.00  192
  8  \w     30.00 125.00   0.50    4.50    --   55.83  61.00 -90.00  190
  9  \w     30.00 125.00   0.50    4.50    --   55.83  61.00  60.00  190
 10  \w     48.00 114.00   0.50    4.50    --   55.83-125.00-180.00  132
 11  \w     52.00  94.00   0.50    4.50    --   55.83 -94.00 -30.00   84
 12  \w     30.00 124.00   0.50    4.50    --   55.83  61.00   0.00  188
 13  \w     32.00  98.00   0.50    4.50    --   55.83  77.00-150.00  132
 14  \w     40.00 139.00   0.50    4.50    --  111.66 -50.00-150.00  198
 15  \w     42.00  93.00   0.50    4.50    --  111.66 -50.00  60.00  102
 16  \w     66.00 178.00   0.50    4.50    --  111.66  25.00-120.00  224
 17  \w     40.00 123.00   0.50    4.50    --  111.66 -50.00 120.00  166
 18  \w     61.00 135.00   0.50    4.50    --  111.66 -91.00 -30.00  148
 19  \w     56.00  82.00   0.50    4.50    --  111.66-111.00 -30.00   52
 20  \w     98.00 177.00   0.50    4.50    --  111.66  50.00 -60.00  158
 21  \w     36.00  67.00   0.50    4.50    --  111.66-111.00 120.00   62
 22  \w     63.00 112.00   0.50    4.50    --  111.66-111.00 -90.00   98
 23  \w    134.00 176.00   0.50    4.50    --  111.66  37.00 150.00   84
 24  \w     85.00 140.00   0.50    4.50    --  111.66  63.00 -90.00  110
 25  \w     78.00 115.00   0.50    4.50    --  111.66  37.00 150.00   74
 26  \w     93.00 136.00   0.50    4.50    --  111.66  50.00  30.00   86
 27  \w     54.00 129.00   0.50    4.50    --  111.66 -91.00 120.00  150
 28  \w     73.00 113.00   0.50    4.50    --  111.66-111.00  60.00   80
 29  \w     43.00 135.00   0.50    4.50    --  111.66 -50.00 -60.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0568211000
_diffrn_orient_matrix_UB_12      0.0046414000
_diffrn_orient_matrix_UB_13      0.0546264000
_diffrn_orient_matrix_UB_21      0.0421635000
_diffrn_orient_matrix_UB_22      0.0683937000
_diffrn_orient_matrix_UB_23      0.0009279000
_diffrn_orient_matrix_UB_31      -0.0736831000
_diffrn_orient_matrix_UB_32      0.0560109000
_diffrn_orient_matrix_UB_33      -0.0212985000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.201
_diffrn_reflns_theta_min         3.364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+5.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6541
_reflns_number_total             7110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04962b3.cif
_cod_data_source_block           20190712-xdb-1
_cod_database_code               7238030
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C18(H18), C21(H21), C22(H22), C24(H24), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C15(H15), C16(H16), C19(H19), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C)
;
_shelx_res_checksum              48314
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.390