#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:14:33 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243827.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_7243827
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            'C29 H15 N5'
_chemical_formula_weight         433.46
_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                96.36(3)
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                101.98(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9500(14)
_cell_length_b                   7.9410(16)
_cell_length_c                   21.253(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1135.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0684
_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1664
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00959a2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7243827--7243829.cif.'
_cod_database_code               7243827
_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   0.992
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
C1 C 0.7348(6) 1.5176(6) 0.9831(2) 0.0739(14) Uani 1 1 d . . . . .
H1A H 0.7325 1.6112 0.9605 0.089 Uiso 1 1 calc R U . . .
N1 N 0.6769(6) 1.5956(5) 0.82646(18) 0.0930(14) Uani 1 1 d . . . . .
C2 C 0.7842(7) 1.5487(8) 1.0485(2) 0.0909(17) Uani 1 1 d . . . . .
H2A H 0.8137 1.6613 1.0696 0.109 Uiso 1 1 calc R U . . .
C3 C 0.7884(7) 1.4124(8) 1.0808(2) 0.0975(19) Uani 1 1 d . . . . .
H3A H 0.8192 1.4328 1.1247 0.117 Uiso 1 1 calc R U . . .
C4 C 0.7496(7) 1.2483(6) 1.0519(2) 0.083 Uani 1 1 d . . . . .
H4A H 0.7557 1.1566 1.0751 0.099 Uiso 1 1 calc R U . . .
C5 C 0.6991(6) 1.2174(6) 0.9850(2) 0.082 Uani 1 1 d . . . . .
H5A H 0.6724 1.1045 0.9643 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6894(6) 1.3527(5) 0.95097(18) 0.0567(11) Uani 1 1 d . . . . .
C7 C 0.6361(6) 1.3171(5) 0.88119(17) 0.0498(10) Uani 1 1 d . . . . .
C8 C 0.6603(6) 1.4720(6) 0.85017(19) 0.0626(12) Uani 1 1 d . . . . .
C9 C 0.5713(5) 1.1608(5) 0.84860(17) 0.0531(10) Uani 1 1 d . . . . .
H9A H 0.5568 1.0712 0.8738 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5181(5) 1.1017(4) 0.78098(17) 0.0462(10) Uani 1 1 d . . . . .
C11 C 0.4770(5) 0.9256(5) 0.76236(18) 0.0529(11) Uani 1 1 d . . . . .
H11A H 0.4785 0.8522 0.7935 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4326(5) 0.8506(5) 0.69800(19) 0.0495(10) Uani 1 1 d . . . . .
C13 C 0.3942(6) 0.6696(5) 0.6801(2) 0.0630(12) Uani 1 1 d . . . . .
H13A H 0.3965 0.5957 0.7110 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3543(6) 0.6036(6) 0.6184(2) 0.0714(14) Uani 1 1 d . . . . .
H14A H 0.3299 0.4840 0.6071 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3490(6) 0.7105(6) 0.5716(2) 0.0737(15) Uani 1 1 d . . . . .
H15A H 0.3192 0.6619 0.5293 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3871(6) 0.8874(6) 0.58661(19) 0.0655(12) Uani 1 1 d . . . . .
H16A H 0.3849 0.9581 0.5546 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4298(5) 0.9620(5) 0.65100(18) 0.0507(10) Uani 1 1 d . . . . .
C18 C 0.4667(5) 1.1420(5) 0.67002(18) 0.0564(11) Uani 1 1 d . . . . .
H18A H 0.4608 1.2167 0.6396 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5110(5) 1.2082(5) 0.73223(17) 0.0517(10) Uani 1 1 d . . . . .
H19A H 0.5375 1.3280 0.7431 0.062 Uiso 1 1 calc R U . . .
N2 N -0.0309(6) -0.0237(5) 0.13943(16) 0.0886(13) Uani 1 1 d . . . . .
N3 N 0.1845(5) 0.5871(4) 0.40478(16) 0.0693(11) Uani 1 1 d . . . . .
N4 N 0.1723(5) 0.2103(4) 0.51313(15) 0.0713(11) Uani 1 1 d . . . . .
N5 N -0.0459(5) -0.3943(4) 0.24795(15) 0.0687(11) Uani 1 1 d . . . . .
C20 C 0.0344(5) 0.0569(5) 0.26072(16) 0.0436(9) Uani 1 1 d . . . . .
C21 C 0.0717(5) 0.2301(4) 0.28830(16) 0.0472(10) Uani 1 1 d . . . . .
H21A H 0.0724 0.3185 0.2630 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1074(5) 0.2682(4) 0.35326(16) 0.0400(9) Uani 1 1 d . . . . .
C23 C 0.1046(5) 0.1358(4) 0.39162(16) 0.0414(9) Uani 1 1 d . . . . .
C24 C 0.0669(5) -0.0345(4) 0.36440(17) 0.0472(10) Uani 1 1 d . . . . .
H24A H 0.0654 -0.1225 0.3900 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0312(5) -0.0753(4) 0.29892(17) 0.0412(9) Uani 1 1 d . . . . .
C26 C -0.0021(6) 0.0130(5) 0.19276(19) 0.0557(11) Uani 1 1 d . . . . .
C27 C 0.1492(6) 0.4467(5) 0.38179(17) 0.0477(10) Uani 1 1 d . . . . .
C28 C 0.1423(6) 0.1795(5) 0.45964(18) 0.0518(11) Uani 1 1 d . . . . .
C29 C -0.0114(6) -0.2532(5) 0.27035(17) 0.0519(10) 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
C6 C1 C2 121.8(5) . . ?
C6 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 119.5(4) . . ?
C1 C6 C7 122.5(4) . . ?
C9 C7 C8 121.3(4) . . ?
C9 C7 C6 125.2(4) . . ?
C8 C7 C6 113.4(3) . . ?
N1 C8 C7 178.6(5) . . ?
C7 C9 C10 132.7(4) . . ?
C7 C9 H9A 113.7 . . ?
C10 C9 H9A 113.7 . . ?
C11 C10 C19 116.5(4) . . ?
C11 C10 C9 117.1(4) . . ?
C19 C10 C9 126.3(3) . . ?
C10 C11 C12 123.1(4) . . ?
C10 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C17 C12 C13 119.7(4) . . ?
C17 C12 C11 118.3(3) . . ?
C13 C12 C11 122.0(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C12 118.7(3) . . ?
C18 C17 C16 122.9(4) . . ?
C12 C17 C16 118.4(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C10 122.4(4) . . ?
C18 C19 H19A 118.8 . . ?
C10 C19 H19A 118.8 . . ?
C25 C20 C21 120.2(3) . . ?
C25 C20 C26 119.3(3) . . ?
C21 C20 C26 120.5(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 C27 119.4(3) . . ?
C23 C22 C27 119.9(3) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 C28 120.5(3) . . ?
C22 C23 C28 119.5(3) . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 C29 120.3(3) . . ?
C20 C25 C29 119.9(4) . . ?
N2 C26 C20 179.1(4) . . ?
N3 C27 C22 179.0(5) . . ?
N4 C28 C23 178.6(4) . . ?
N5 C29 C25 179.6(5) . . ?
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
C1 C6 1.372(5) . ?
C1 C2 1.393(6) . ?
C1 H1A 0.9300 . ?
N1 C8 1.140(5) . ?
C2 C3 1.348(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.344(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.422(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.486(5) . ?
C7 C9 1.326(4) . ?
C7 C8 1.444(5) . ?
C9 C10 1.460(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(4) . ?
C10 C19 1.413(4) . ?
C11 C12 1.417(5) . ?
C11 H11A 0.9300 . ?
C12 C17 1.407(5) . ?
C12 C13 1.410(4) . ?
C13 C14 1.345(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.416(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.406(5) . ?
C18 C19 1.358(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
N2 C26 1.132(4) . ?
N3 C27 1.137(4) . ?
N4 C28 1.132(4) . ?
N5 C29 1.138(4) . ?
C20 C25 1.394(4) . ?
C20 C21 1.399(4) . ?
C20 C26 1.441(5) . ?
C21 C22 1.375(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.397(4) . ?
C22 C27 1.442(4) . ?
C23 C24 1.376(4) . ?
C23 C28 1.442(5) . ?
C24 C25 1.387(4) . ?
C24 H24A 0.9300 . ?
C25 C29 1.437(4) . ?
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 0.4(8) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C4 C5 C6 C7 -180.0(4) . . . . ?
C2 C1 C6 C5 -1.7(7) . . . . ?
C2 C1 C6 C7 179.9(4) . . . . ?
C5 C6 C7 C9 9.1(6) . . . . ?
C1 C6 C7 C9 -172.6(4) . . . . ?
C5 C6 C7 C8 -171.2(4) . . . . ?
C1 C6 C7 C8 7.1(6) . . . . ?
C8 C7 C9 C10 2.3(7) . . . . ?
C6 C7 C9 C10 -178.0(4) . . . . ?
C7 C9 C10 C11 172.7(4) . . . . ?
C7 C9 C10 C19 -5.1(7) . . . . ?
C19 C10 C11 C12 1.1(6) . . . . ?
C9 C10 C11 C12 -176.9(3) . . . . ?
C10 C11 C12 C17 -0.2(6) . . . . ?
C10 C11 C12 C13 178.9(4) . . . . ?
C17 C12 C13 C14 -0.3(6) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C13 C12 C17 C18 179.4(4) . . . . ?
C11 C12 C17 C18 -1.4(5) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
C11 C12 C17 C16 179.4(4) . . . . ?
C15 C16 C17 C18 -178.8(4) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C12 C17 C18 C19 2.2(6) . . . . ?
C16 C17 C18 C19 -178.7(4) . . . . ?
C17 C18 C19 C10 -1.4(6) . . . . ?
C11 C10 C19 C18 -0.2(6) . . . . ?
C9 C10 C19 C18 177.5(4) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C26 C20 C21 C22 -179.5(4) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C20 C21 C22 C27 179.0(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C27 C22 C23 C24 -179.3(3) . . . . ?
C21 C22 C23 C28 -179.9(3) . . . . ?
C27 C22 C23 C28 0.4(6) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C28 C23 C24 C25 -179.9(4) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C23 C24 C25 C29 -179.0(3) . . . . ?
C21 C20 C25 C24 -0.6(5) . . . . ?
C26 C20 C25 C24 179.7(3) . . . . ?
C21 C20 C25 C29 178.7(3) . . . . ?
C26 C20 C25 C29 -1.0(5) . . . . ?
