#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:14:33 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243828
loop_
_publ_author_name
'Khan, Arshad'
'Usman, Rabia'
'Li, Rongrong'
'Hajji, Melek'
'Tang, Haiming'
'Ma, Di'
_publ_section_title
;
 Polycyclic motif engineering in cyanostilbene-based donors towards highly
 efficient modulable emission properties in two-component systems
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8462
_journal_page_last               8470
_journal_paper_doi               10.1039/D1CE00959A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C2.82 H1.64 N0.27'
_chemical_formula_weight         39.32
_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-2014/7
_audit_update_record
;
2021-02-20 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                61.503(13)
_cell_angle_beta                 81.140(10)
_cell_angle_gamma                82.377(10)
_cell_formula_units_Z            22
_cell_length_a                   9.951(5)
_cell_length_b                   11.055(4)
_cell_length_c                   11.472(6)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.75
_cell_volume                     1093.3(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12176
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.135
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0587
_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/[σ²(Fo²)+(0.1000P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3700
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00959a2.cif
_cod_data_source_block           P-1_a
_cod_depositor_comments
'Adding full bibliography for 7243827--7243829.cif.'
_cod_original_cell_volume        1093.3(10)
_cod_database_code               7243828
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.46408(17) -0.00411(18) 0.80294(19) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.25941(18) 0.27089(18) 0.85009(18) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.37393(19) 0.23003(19) 0.91859(18) 0.0318(4) Uani 1 1 d . . . . .
H2A H 0.3958 0.1345 0.9724 0.038 Uiso 1 1 calc R U . . .
C3 C 0.45764(19) 0.3257(2) 0.91037(18) 0.0322(4) Uani 1 1 d . . . . .
H3A H 0.5355 0.2945 0.9584 0.039 Uiso 1 1 calc R U . . .
C4 C 0.42866(18) 0.46709(19) 0.83234(17) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.31220(16) 0.51122(18) 0.76100(17) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.22600(17) 0.41279(18) 0.77114(17) 0.0268(4) Uani 1 1 d . . . . .
C7 C 0.51227(18) 0.5701(2) 0.82045(19) 0.0323(4) Uani 1 1 d . . . . .
H7A H 0.5901 0.5420 0.8684 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4822(2) 0.7055(2) 0.7427(2) 0.0360(4) Uani 1 1 d . . . . .
H8A H 0.5393 0.7708 0.7373 0.043 Uiso 1 1 calc R U . . .
C9 C 0.36689(19) 0.75319(19) 0.66835(19) 0.0321(4) Uani 1 1 d . . . . .
C10 C 0.28161(17) 0.65432(18) 0.67866(17) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.3336(2) 0.8939(2) 0.5875(2) 0.0418(5) Uani 1 1 d . . . . .
H11A H 0.3897 0.9607 0.5804 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2206(2) 0.9363(2) 0.5182(2) 0.0470(5) Uani 1 1 d . . . . .
H12A H 0.1995 1.0319 0.4640 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1381(2) 0.8413(2) 0.5267(2) 0.0431(5) Uani 1 1 d . . . . .
H13A H 0.0609 0.8723 0.4777 0.052 Uiso 1 1 calc R U . . .
C14 C 0.16620(18) 0.69936(19) 0.60656(19) 0.0321(4) Uani 1 1 d . . . . .
C15 C 0.08260(18) 0.5985(2) 0.6174(2) 0.0350(4) Uani 1 1 d . . . . .
H15A H 0.0052 0.6277 0.5689 0.042 Uiso 1 1 calc R U . . .
C16 C 0.11098(18) 0.4627(2) 0.6951(2) 0.0334(4) Uani 1 1 d . . . . .
H16A H 0.0533 0.3984 0.6996 0.040 Uiso 1 1 calc R U . . .
C17 C 0.16813(19) 0.17060(19) 0.86048(19) 0.0332(4) Uani 1 1 d . . . . .
H17A H 0.0730 0.1910 0.8737 0.040 Uiso 1 1 calc R U . . .
C18 C 0.20689(19) 0.05291(19) 0.85295(18) 0.0324(4) Uani 1 1 d . . . . .
C19 C 0.3504(2) 0.01978(19) 0.8281(2) 0.0344(4) Uani 1 1 d . . . . .
C20 C 0.11286(18) -0.04324(18) 0.85725(18) 0.0298(4) Uani 1 1 d . . . . .
C21 C -0.01673(19) 0.0046(2) 0.81595(19) 0.0353(4) Uani 1 1 d . . . . .
H21A H -0.0463 0.0989 0.7873 0.042 Uiso 1 1 calc R U . . .
C22 C -0.1023(2) -0.0835(2) 0.8162(2) 0.0378(4) Uani 1 1 d . . . . .
H22A H -0.1907 -0.0489 0.7885 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0631(2) -0.2208(2) 0.85575(19) 0.0357(4) Uani 1 1 d . . . . .
C24 C 0.0649(2) -0.2701(2) 0.9008(2) 0.0396(5) Uani 1 1 d . . . . .
H24A H 0.0928 -0.3651 0.9319 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1536(2) -0.18129(19) 0.9011(2) 0.0341(4) Uani 1 1 d . . . . .
H25A H 0.2411 -0.2159 0.9312 0.041 Uiso 1 1 calc R U . . .
C26 C -0.1546(2) -0.3159(2) 0.8503(2) 0.0472(5) Uani 1 1 d . . . . .
H26A H -0.1089 -0.4086 0.8823 0.071 Uiso 1 1 calc R U . . .
H26B H -0.2400 -0.3196 0.9069 0.071 Uiso 1 1 calc R U . . .
H26C H -0.1742 -0.2813 0.7581 0.071 Uiso 1 1 calc R U . . .
N2 N 0.80441(17) 0.33399(18) 0.72675(19) 0.0439(4) Uani 1 1 d . . . . .
N3 N 0.23653(16) 0.25512(17) 0.50815(18) 0.0385(4) Uani 1 1 d . . . . .
C27 C 0.71865(17) 0.38290(18) 0.65905(19) 0.0307(4) Uani 1 1 d . . . . .
C28 C 0.60829(16) 0.44215(17) 0.57721(16) 0.0245(3) Uani 1 1 d . . . . .
C29 C 0.51780(16) 0.35654(17) 0.57795(17) 0.0250(3) Uani 1 1 d . . . . .
H29A H 0.5302 0.2594 0.6304 0.030 Uiso 1 1 calc R U . . .
C30 C 0.40863(16) 0.41410(17) 0.50118(16) 0.0243(3) Uani 1 1 d . . . . .
C31 C 0.31316(17) 0.32548(18) 0.50444(18) 0.0281(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.34(16) . . ?
C2 C1 C17 122.03(17) . . ?
C6 C1 C17 118.60(16) . . ?
C1 C2 C3 121.53(17) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 120.85(17) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 118.58(16) . . ?
C3 C4 C7 122.92(17) . . ?
C5 C4 C7 118.50(17) . . ?
C4 C5 C10 119.86(15) . . ?
C4 C5 C6 120.29(16) . . ?
C10 C5 C6 119.86(16) . . ?
C1 C6 C5 119.40(16) . . ?
C1 C6 C16 122.49(16) . . ?
C5 C6 C16 118.05(16) . . ?
C8 C7 C4 121.28(17) . . ?
C8 C7 H7A 119.4 . . ?
C4 C7 H7A 119.4 . . ?
C7 C8 C9 121.61(17) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C11 C9 C10 119.05(18) . . ?
C11 C9 C8 122.38(17) . . ?
C10 C9 C8 118.56(17) . . ?
C14 C10 C9 119.50(17) . . ?
C14 C10 C5 120.31(16) . . ?
C9 C10 C5 120.19(16) . . ?
C12 C11 C9 120.79(19) . . ?
C12 C11 H11A 119.6 . . ?
C9 C11 H11A 119.6 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C10 119.05(17) . . ?
C13 C14 C15 122.33(18) . . ?
C10 C14 C15 118.62(17) . . ?
C16 C15 C14 121.44(17) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C6 121.71(17) . . ?
C15 C16 H16A 119.1 . . ?
C6 C16 H16A 119.1 . . ?
C18 C17 C1 126.19(18) . . ?
C18 C17 H17A 116.9 . . ?
C1 C17 H17A 116.9 . . ?
C17 C18 C19 118.97(17) . . ?
C17 C18 C20 125.21(17) . . ?
C19 C18 C20 115.62(16) . . ?
N1 C19 C18 177.3(2) . . ?
C25 C20 C21 119.13(17) . . ?
C25 C20 C18 120.39(17) . . ?
C21 C20 C18 120.48(17) . . ?
C22 C21 C20 120.50(18) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 121.73(19) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 117.98(18) . . ?
C22 C23 C26 121.70(19) . . ?
C24 C23 C26 120.32(19) . . ?
C23 C24 C25 120.93(18) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C20 C25 C24 119.69(18) . . ?
C20 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 178.4(2) . . ?
C29 C28 C30 120.59(15) . 2_666 ?
C29 C28 C27 119.40(16) . . ?
C30 C28 C27 120.00(15) 2_666 . ?
C28 C29 C30 119.49(15) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C29 C30 C28 119.92(15) . 2_666 ?
C29 C30 C31 119.42(15) . . ?
C28 C30 C31 120.66(15) 2_666 . ?
N3 C31 C30 179.30(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C19 1.151(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.411(2) . ?
C1 C17 1.475(2) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.418(2) . ?
C4 C7 1.441(2) . ?
C5 C10 1.422(2) . ?
C5 C6 1.425(2) . ?
C6 C16 1.434(3) . ?
C7 C8 1.347(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8A 0.9500 . ?
C9 C11 1.404(3) . ?
C9 C10 1.421(2) . ?
C10 C14 1.414(3) . ?
C11 C12 1.377(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.425(3) . ?
C15 C16 1.348(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.346(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.446(3) . ?
C18 C20 1.486(2) . ?
C20 C25 1.383(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.375(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C26 1.507(3) . ?
C24 C25 1.406(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2 C27 1.142(2) . ?
N3 C31 1.142(2) . ?
C27 C28 1.434(2) . ?
C28 C29 1.387(2) . ?
C28 C30 1.405(2) 2_666 ?
C29 C30 1.392(2) . ?
C29 H29A 0.9500 . ?
C30 C28 1.405(2) 2_666 ?
C30 C31 1.437(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(3) . . . . ?
C17 C1 C2 C3 -178.55(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C2 C3 C4 C7 -179.90(16) . . . . ?
C3 C4 C5 C10 -178.76(15) . . . . ?
C7 C4 C5 C10 0.9(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C7 C4 C5 C6 -179.32(15) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C17 C1 C6 C5 179.38(15) . . . . ?
C2 C1 C6 C16 178.55(16) . . . . ?
C17 C1 C6 C16 -3.4(2) . . . . ?
C4 C5 C6 C1 -1.6(2) . . . . ?
C10 C5 C6 C1 178.20(15) . . . . ?
C4 C5 C6 C16 -178.90(15) . . . . ?
C10 C5 C6 C16 0.9(2) . . . . ?
C3 C4 C7 C8 179.03(17) . . . . ?
C5 C4 C7 C8 -0.6(3) . . . . ?
C4 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C11 179.62(18) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C11 C9 C10 C14 0.6(3) . . . . ?
C8 C9 C10 C14 179.55(15) . . . . ?
C11 C9 C10 C5 -179.34(16) . . . . ?
C8 C9 C10 C5 -0.4(2) . . . . ?
C4 C5 C10 C14 179.66(15) . . . . ?
C6 C5 C10 C14 -0.1(2) . . . . ?
C4 C5 C10 C9 -0.4(2) . . . . ?
C6 C5 C10 C9 179.80(15) . . . . ?
C10 C9 C11 C12 -0.4(3) . . . . ?
C8 C9 C11 C12 -179.30(18) . . . . ?
C9 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C10 -0.2(3) . . . . ?
C12 C13 C14 C15 179.96(19) . . . . ?
C9 C10 C14 C13 -0.3(3) . . . . ?
C5 C10 C14 C13 179.65(16) . . . . ?
C9 C10 C14 C15 179.51(15) . . . . ?
C5 C10 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 -179.74(18) . . . . ?
C10 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C6 0.3(3) . . . . ?
C1 C6 C16 C15 -178.23(17) . . . . ?
C5 C6 C16 C15 -1.0(3) . . . . ?
C2 C1 C17 C18 -46.0(3) . . . . ?
C6 C1 C17 C18 136.0(2) . . . . ?
C1 C17 C18 C19 -2.2(3) . . . . ?
C1 C17 C18 C20 -176.92(17) . . . . ?
C17 C18 C20 C25 -154.30(19) . . . . ?
C19 C18 C20 C25 30.8(2) . . . . ?
C17 C18 C20 C21 26.4(3) . . . . ?
C19 C18 C20 C21 -148.51(18) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
C18 C20 C21 C22 178.10(17) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 2.4(3) . . . . ?
C21 C22 C23 C26 -177.24(18) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
C26 C23 C24 C25 177.25(18) . . . . ?
C21 C20 C25 C24 1.2(3) . . . . ?
C18 C20 C25 C24 -178.13(17) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C30 C28 C29 C30 -0.6(3) 2_666 . . . ?
C27 C28 C29 C30 178.39(15) . . . . ?
C28 C29 C30 C28 0.6(3) . . . 2_666 ?
C28 C29 C30 C31 -178.56(15) . . . . ?
