#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:38:18 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241010.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_7241010
loop_
_publ_author_name
'Liang, Chunshuang'
_publ_section_title
;
 Organic polymorphs based on an AEE-active tetraphenylethene
 salicylaldehyde Schiff-base derivative: the effect of molecular
 conformation on luminescence properties
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              29043
_journal_page_last               29050
_journal_paper_doi               10.1039/D0RA00118J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C37 H27 N O'
_chemical_formula_sum            'C37 H27 N O'
_chemical_formula_weight         501.59
_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
;
2019-09-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                82.8769(14)
_cell_angle_beta                 69.9436(10)
_cell_angle_gamma                86.0352(14)
_cell_formula_units_Z            2
_cell_length_a                   9.3440(5)
_cell_length_b                   12.1505(5)
_cell_length_c                   12.6030(5)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.83
_cell_volume                     1333.18(10)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15184
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+0.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4489
_reflns_number_total             5367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00118j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7241010--7241011.cif.'
_cod_database_code               7241010
_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   0.990
_shelx_estimated_absorpt_t_max   0.993
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 1.07704(16) 0.86089(11) 0.56172(13) 0.0580(3) Uani 1 1 d . . . . .
H1 H 1.0121 0.8960 0.6226 0.070 Uiso 1 1 calc R U . . .
C2 C 1.19283(19) 0.91925(13) 0.47938(16) 0.0735(5) Uani 1 1 d . . . . .
H2 H 1.2068 0.9928 0.4859 0.088 Uiso 1 1 calc R U . . .
C3 C 1.28774(18) 0.86894(15) 0.38749(16) 0.0756(5) Uani 1 1 d . . . . .
H3 H 1.3669 0.9078 0.3327 0.091 Uiso 1 1 calc R U . . .
C4 C 1.26457(17) 0.76099(14) 0.37748(13) 0.0696(4) Uani 1 1 d . . . . .
H4 H 1.3264 0.7274 0.3144 0.084 Uiso 1 1 calc R U . . .
C5 C 1.14983(15) 0.70165(11) 0.46066(11) 0.0547(3) Uani 1 1 d . . . . .
H5 H 1.1355 0.6284 0.4533 0.066 Uiso 1 1 calc R U . . .
C6 C 1.05647(13) 0.75049(10) 0.55456(10) 0.0447(3) Uani 1 1 d . . . . .
C7 C 0.93381(13) 0.68909(10) 0.64815(10) 0.0441(3) Uani 1 1 d . . . . .
C8 C 0.96390(14) 0.59417(10) 0.70587(10) 0.0458(3) Uani 1 1 d . . . . .
C9 C 1.12231(14) 0.54755(10) 0.68507(10) 0.0455(3) Uani 1 1 d . . . . .
C10 C 1.23870(16) 0.61045(12) 0.68805(13) 0.0586(3) Uani 1 1 d . . . . .
H10 H 1.2184 0.6838 0.7040 0.070 Uiso 1 1 calc R U . . .
C11 C 1.38394(18) 0.56608(14) 0.66782(16) 0.0721(4) Uani 1 1 d . . . . .
H11 H 1.4605 0.6092 0.6710 0.087 Uiso 1 1 calc R U . . .
C12 C 1.41607(17) 0.45875(15) 0.64310(14) 0.0701(4) Uani 1 1 d . . . . .
H12 H 1.5152 0.4299 0.6267 0.084 Uiso 1 1 calc R U . . .
C13 C 1.30224(18) 0.39373(13) 0.64248(14) 0.0671(4) Uani 1 1 d . . . . .
H13 H 1.3235 0.3201 0.6277 0.080 Uiso 1 1 calc R U . . .
C14 C 1.15596(16) 0.43762(11) 0.66382(13) 0.0584(3) Uani 1 1 d . . . . .
H14 H 1.0790 0.3930 0.6639 0.070 Uiso 1 1 calc R U . . .
C15 C 0.84356(14) 0.52712(10) 0.79468(11) 0.0500(3) Uani 1 1 d . . . . .
C16 C 0.85796(19) 0.49590(15) 0.90048(13) 0.0723(5) Uani 1 1 d . . . . .
H16 H 0.9418 0.5178 0.9156 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7482(2) 0.43234(18) 0.98361(16) 0.0953(7) Uani 1 1 d . . . . .
H17 H 0.7573 0.4129 1.0548 0.114 Uiso 1 1 calc R U . . .
C18 C 0.6252(2) 0.39790(15) 0.96062(19) 0.0942(7) Uani 1 1 d . . . . .
H18 H 0.5521 0.3545 1.0161 0.113 Uiso 1 1 calc R U . . .
C19 C 0.6107(2) 0.42718(14) 0.85716(17) 0.0820(5) Uani 1 1 d . . . . .
H19 H 0.5276 0.4038 0.8421 0.098 Uiso 1 1 calc R U . . .
C20 C 0.71895(16) 0.49158(12) 0.77415(13) 0.0609(4) Uani 1 1 d . . . . .
H20 H 0.7079 0.5113 0.7036 0.073 Uiso 1 1 calc R U . . .
C21 C 0.77921(13) 0.74329(9) 0.67361(10) 0.0431(3) Uani 1 1 d . . . . .
C22 C 0.69051(15) 0.76662(11) 0.78248(11) 0.0501(3) Uani 1 1 d . . . . .
H22 H 0.7256 0.7449 0.8428 0.060 Uiso 1 1 calc R U . . .
C23 C 0.55027(15) 0.82191(11) 0.80228(11) 0.0506(3) Uani 1 1 d . . . . .
H23 H 0.4924 0.8368 0.8756 0.061 Uiso 1 1 calc R U . . .
C24 C 0.49574(13) 0.85510(10) 0.71352(11) 0.0457(3) Uani 1 1 d . . . . .
C25 C 0.58495(14) 0.83446(11) 0.60412(11) 0.0492(3) Uani 1 1 d . . . . .
H25 H 0.5507 0.8577 0.5436 0.059 Uiso 1 1 calc R U . . .
C26 C 0.72427(14) 0.77951(10) 0.58501(11) 0.0482(3) Uani 1 1 d . . . . .
H26 H 0.7829 0.7663 0.5113 0.058 Uiso 1 1 calc R U . . .
C27 C 0.23544(14) 0.88256(11) 0.81139(11) 0.0486(3) Uani 1 1 d . . . . .
H27 H 0.2418 0.8184 0.8583 0.058 Uiso 1 1 calc R U . . .
C28 C 0.09061(14) 0.94262(11) 0.83416(11) 0.0485(3) Uani 1 1 d . . . . .
C29 C -0.04549(14) 0.89904(11) 0.91981(11) 0.0509(3) Uani 1 1 d . . . . .
C30 C -0.05155(17) 0.79359(13) 0.98192(13) 0.0650(4) Uani 1 1 d . . . . .
H30 H 0.0361 0.7484 0.9667 0.078 Uiso 1 1 calc R U . . .
C31 C -0.18270(19) 0.75574(17) 1.06399(15) 0.0785(5) Uani 1 1 d . . . . .
H31 H -0.1826 0.6860 1.1038 0.094 Uiso 1 1 calc R U . . .
C32 C -0.31689(19) 0.82105(18) 1.08840(16) 0.0787(5) Uani 1 1 d . . . . .
H32 H -0.4058 0.7953 1.1444 0.094 Uiso 1 1 calc R U . . .
C33 C -0.31596(17) 0.92135(17) 1.03011(16) 0.0741(5) Uani 1 1 d . . . . .
H33 H -0.4054 0.9646 1.0468 0.089 Uiso 1 1 calc R U . . .
C34 C -0.18289(15) 0.96357(13) 0.94380(13) 0.0596(4) Uani 1 1 d . . . . .
C35 C -0.18306(19) 1.06833(15) 0.88160(17) 0.0740(5) Uani 1 1 d . . . . .
H35 H -0.2729 1.1111 0.8974 0.089 Uiso 1 1 calc R U . . .
C36 C -0.0558(2) 1.10830(14) 0.79952(17) 0.0759(5) Uani 1 1 d . . . . .
H36 H -0.0598 1.1775 0.7597 0.091 Uiso 1 1 calc R U . . .
C37 C 0.08281(16) 1.04600(12) 0.77374(12) 0.0563(3) Uani 1 1 d . . . . .
N1 N 0.35533(12) 0.91441(9) 0.72893(9) 0.0520(3) Uani 1 1 d . . . . .
O1 O 0.20329(13) 1.08999(9) 0.69108(10) 0.0724(3) Uani 1 1 d . . . . .
H1A H 0.2772 1.0472 0.6831 0.109 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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 120.67(14) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C3 C2 C1 120.24(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.48(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.46(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.47(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.60(12) . . ?
C5 C6 C7 122.52(11) . . ?
C1 C6 C7 118.88(11) . . ?
C8 C7 C21 123.75(11) . . ?
C8 C7 C6 121.83(11) . . ?
C21 C7 C6 114.40(10) . . ?
C7 C8 C15 123.32(11) . . ?
C7 C8 C9 122.32(11) . . ?
C15 C8 C9 114.36(10) . . ?
C10 C9 C14 117.91(12) . . ?
C10 C9 C8 121.97(11) . . ?
C14 C9 C8 120.11(11) . . ?
C11 C10 C9 120.99(14) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.22(15) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.01(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.92(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.88(13) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 118.43(13) . . ?
C20 C15 C8 121.94(12) . . ?
C16 C15 C8 119.60(13) . . ?
C17 C16 C15 120.41(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.87(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.20(16) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.27(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.81(16) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 117.84(11) . . ?
C22 C21 C7 122.36(11) . . ?
C26 C21 C7 119.64(11) . . ?
C23 C22 C21 120.87(12) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.52(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.06(11) . . ?
C23 C24 N1 122.60(11) . . ?
C25 C24 N1 118.26(11) . . ?
C26 C25 C24 120.11(12) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.56(11) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
N1 C27 C28 122.55(12) . . ?
N1 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C37 C28 C29 119.13(12) . . ?
C37 C28 C27 119.56(12) . . ?
C29 C28 C27 121.29(11) . . ?
C30 C29 C34 117.00(13) . . ?
C30 C29 C28 123.65(12) . . ?
C34 C29 C28 119.35(13) . . ?
C31 C30 C29 121.92(15) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 120.54(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.23(15) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 122.12(15) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C29 118.93(14) . . ?
C35 C34 C33 121.91(14) . . ?
C29 C34 C33 119.15(15) . . ?
C36 C35 C34 121.69(14) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.70(15) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
O1 C37 C28 122.36(12) . . ?
O1 C37 C36 117.48(13) . . ?
C28 C37 C36 120.16(14) . . ?
C27 N1 C24 120.16(11) . . ?
C37 O1 H1A 109.5 . . ?
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 C2 1.380(2) . ?
C1 C6 1.3864(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.3846(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.3813(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.4947(16) . ?
C7 C8 1.3512(17) . ?
C7 C21 1.4921(16) . ?
C8 C15 1.4893(17) . ?
C8 C9 1.4951(17) . ?
C9 C10 1.3851(18) . ?
C9 C14 1.3883(19) . ?
C10 C11 1.376(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.383(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.385(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.3907(17) . ?
C21 C26 1.3943(18) . ?
C22 C23 1.3879(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.3872(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.3883(18) . ?
C24 N1 1.4169(16) . ?
C25 C26 1.3795(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N1 1.2831(16) . ?
C27 C28 1.4475(17) . ?
C27 H27 0.9300 . ?
C28 C37 1.3967(19) . ?
C28 C29 1.4397(18) . ?
C29 C30 1.410(2) . ?
C29 C34 1.4170(18) . ?
C30 C31 1.369(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.342(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.419(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.410(2) . ?
C35 C36 1.353(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.412(2) . ?
C36 H36 0.9300 . ?
C37 O1 1.3338(17) . ?
O1 H1A 0.8200 . ?
