#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:21:47 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133874.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_7133874
loop_
_publ_author_name
'Meng, Li'
'Li, Zhong-Qiu'
'Shao, Jiang-Yang'
'Chen, Zili'
'Zhong, Yu-Wu'
_publ_section_title
;
 An organic polarized photonic heterostructure based on
 tetra(4-pyridylphenyl)ethylene.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13199
_journal_page_last               13202
_journal_paper_doi               10.1039/d4cc04345f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C46 H32 N4'
_chemical_formula_sum            'C46 H32 N4'
_chemical_formula_weight         640.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.326(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6067(7)
_cell_length_b                   5.4254(3)
_cell_length_c                   20.6546(10)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      76.1500
_cell_measurement_theta_min      3.2960
_cell_volume                     1857.80(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_number            3686
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         3.322
_exptl_absorpt_coefficient_mu    0.522
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       cube
_exptl_crystal_F_000             672
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -1.3(17)
_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     227
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0740
_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)+(0.1567P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2447
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                2436
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04345f2.cif
_cod_data_source_block           tx10889_pl_sq
_cod_depositor_comments          'Adding full bibliography for 7133874.cif.'
_cod_database_code               7133874
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 2.3(17)
 -1.3(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C007(H007), C009(H009), C00C(H00C), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
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
N002 N 0.1963(3) 0.9596(11) -0.0837(2) 0.0874(14) Uani 1 1 d . . . . .
N004 N 0.4404(4) 1.0248(13) -0.7389(3) 0.1090(19) Uani 1 1 d . . . . .
C001 C 0.1169(2) 0.9762(9) -0.2863(2) 0.0616(11) Uani 1 1 d . . . . .
C003 C 0.0662(2) 0.9856(9) -0.4191(2) 0.0622(11) Uani 1 1 d . . . . .
C005 C 0.2315(3) 1.1669(11) -0.5659(2) 0.0717(13) Uani 1 1 d . . . . .
H005 H 0.271847 1.289763 -0.558887 0.086 Uiso 1 1 calc R . . . .
C006 C 0.1408(3) 0.7955(10) -0.3288(3) 0.0723(14) Uani 1 1 d . . . . .
H006 H 0.173662 0.663313 -0.312590 0.087 Uiso 1 1 calc R . . . .
C007 C 0.0676(3) 1.1646(9) -0.3119(3) 0.0670(12) Uani 1 1 d . . . . .
H007 H 0.050743 1.292292 -0.284236 0.080 Uiso 1 1 calc R . . . .
C008 C 0.1067(2) 0.9821(10) -0.5343(3) 0.0654(11) Uani 1 1 d . . . . .
C009 C 0.0428(3) 1.1681(10) -0.3770(2) 0.0647(11) Uani 1 1 d . . . . .
H009 H 0.009050 1.298151 -0.393278 0.078 Uiso 1 1 calc R . . . .
C00A C 0.1428(2) 0.9697(9) -0.2171(2) 0.0650(12) Uani 1 1 d . . . . .
C00B C 0.2377(2) 1.0005(10) -0.6161(2) 0.0672(13) Uani 1 1 d . . . . .
C00C C 0.1681(3) 1.1580(10) -0.5261(3) 0.0696(13) Uani 1 1 d . . . . .
H00C H 0.165913 1.274599 -0.491888 0.084 Uiso 1 1 calc R . . . .
C00D C 0.0394(3) 0.9814(9) -0.4895(3) 0.0648(11) Uani 1 1 d . . . . .
C00E C 0.3056(3) 1.0086(12) -0.6595(3) 0.0746(14) Uani 1 1 d . . . . .
C00F C 0.1179(3) 0.8045(10) -0.3937(3) 0.0713(13) Uani 1 1 d . . . . .
H00F H 0.137848 0.683620 -0.421921 0.086 Uiso 1 1 calc R . . . .
C00G C 0.3860(4) 0.8617(17) -0.7431(3) 0.097(2) Uani 1 1 d . . . . .
H00G H 0.391303 0.738879 -0.775315 0.117 Uiso 1 1 calc R . . . .
C00H C 0.1133(3) 0.8147(11) -0.5841(3) 0.0843(18) Uani 1 1 d . . . . .
H00H H 0.072925 0.692082 -0.591294 0.101 Uiso 1 1 calc R . . . .
C00I C 0.2156(4) 0.7897(13) -0.1246(4) 0.0951(19) Uani 1 1 d . . . . .
H00I H 0.249243 0.659222 -0.108460 0.114 Uiso 1 1 calc R . . . .
C00J C 0.3193(3) 0.8422(16) -0.7057(3) 0.094(2) Uani 1 1 d . . . . .
H00J H 0.282770 0.708871 -0.712968 0.112 Uiso 1 1 calc R . . . .
C00K C 0.1911(4) 0.7847(12) -0.1890(3) 0.0851(16) Uani 1 1 d . . . . .
H00K H 0.207374 0.651631 -0.215106 0.102 Uiso 1 1 calc R . . . .
C00L C 0.1772(3) 0.8224(12) -0.6233(3) 0.0881(19) Uani 1 1 d . . . . .
H00L H 0.180350 0.702266 -0.656497 0.106 Uiso 1 1 calc R . . . .
C00M C 0.1243(5) 1.1535(14) -0.1735(3) 0.100(2) Uani 1 1 d . . . . .
H00M H 0.092078 1.289486 -0.188125 0.120 Uiso 1 1 calc R . . . .
C00N C 0.1521(5) 1.1411(14) -0.1095(4) 0.109(2) Uani 1 1 d . . . . .
H00N H 0.138431 1.272659 -0.081798 0.130 Uiso 1 1 calc R . . . .
C00O C 0.3575(4) 1.2046(15) -0.6628(4) 0.100(2) Uani 1 1 d . . . . .
H00O H 0.348705 1.346228 -0.637131 0.120 Uiso 1 1 calc R . . . .
C00P C 0.4222(5) 1.2037(18) -0.7020(3) 0.109(2) Uani 1 1 d . . . . .
H00P H 0.455464 1.346147 -0.701639 0.130 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C00I N002 C00N 114.7(6) . . ?
C00G N004 C00P 112.3(6) . . ?
C006 C001 C007 117.5(5) . . ?
C006 C001 C00A 121.2(4) . . ?
C007 C001 C00A 121.2(4) . . ?
C009 C003 C00D 122.7(4) . . ?
C00F C003 C009 117.3(5) . . ?
C00F C003 C00D 119.9(4) . . ?
C00B C005 H005 119.4 . . ?
C00C C005 H005 119.4 . . ?
C00C C005 C00B 121.2(4) . . ?
C001 C006 H006 119.4 . . ?
C00F C006 C001 121.2(4) . . ?
C00F C006 H006 119.4 . . ?
C001 C007 H007 119.6 . . ?
C009 C007 C001 120.9(5) . . ?
C009 C007 H007 119.6 . . ?
C00C C008 C00D 119.5(4) . . ?
C00H C008 C00C 116.8(4) . . ?
C00H C008 C00D 123.7(4) . . ?
C003 C009 H009 119.3 . . ?
C007 C009 C003 121.4(4) . . ?
C007 C009 H009 119.3 . . ?
C00K C00A C001 123.6(5) . . ?
C00M C00A C001 123.3(4) . . ?
C00M C00A C00K 113.1(5) . . ?
C005 C00B C00E 121.7(4) . . ?
C005 C00B C00L 116.6(4) . . ?
C00L C00B C00E 121.7(4) . . ?
C005 C00C C008 121.9(4) . . ?
C005 C00C H00C 119.0 . . ?
C008 C00C H00C 119.0 . . ?
C008 C00D C003 114.3(4) . . ?
C00D C00D C003 122.6(5) 2_554 . ?
C00D C00D C008 123.1(6) 2_554 . ?
C00J C00E C00B 125.2(5) . . ?
C00J C00E C00O 110.6(5) . . ?
C00O C00E C00B 123.8(5) . . ?
C003 C00F H00F 119.2 . . ?
C006 C00F C003 121.6(5) . . ?
C006 C00F H00F 119.2 . . ?
N004 C00G H00G 116.4 . . ?
N004 C00G C00J 127.2(7) . . ?
C00J C00G H00G 116.4 . . ?
C008 C00H H00H 119.5 . . ?
C00L C00H C008 121.1(5) . . ?
C00L C00H H00H 119.5 . . ?
N002 C00I H00I 117.5 . . ?
N002 C00I C00K 125.0(6) . . ?
C00K C00I H00I 117.5 . . ?
C00E C00J C00G 121.1(7) . . ?
C00E C00J H00J 119.5 . . ?
C00G C00J H00J 119.5 . . ?
C00A C00K H00K 119.2 . . ?
C00I C00K C00A 121.6(6) . . ?
C00I C00K H00K 119.2 . . ?
C00B C00L H00L 118.8 . . ?
C00H C00L C00B 122.3(5) . . ?
C00H C00L H00L 118.8 . . ?
C00A C00M H00M 119.6 . . ?
C00N C00M C00A 120.8(6) . . ?
C00N C00M H00M 119.6 . . ?
N002 C00N C00M 124.8(7) . . ?
N002 C00N H00N 117.6 . . ?
C00M C00N H00N 117.6 . . ?
C00E C00O H00O 118.7 . . ?
C00E C00O C00P 122.6(7) . . ?
C00P C00O H00O 118.7 . . ?
N004 C00P C00O 124.7(8) . . ?
N004 C00P H00P 117.6 . . ?
C00O C00P H00P 117.6 . . ?
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
N002 C00I 1.302(9) . ?
N002 C00N 1.322(9) . ?
N004 C00G 1.264(10) . ?
N004 C00P 1.280(10) . ?
C001 C006 1.388(7) . ?
C001 C007 1.394(7) . ?
C001 C00A 1.470(7) . ?
C003 C009 1.388(7) . ?
C003 C00D 1.497(7) . ?
C003 C00F 1.387(7) . ?
C005 H005 0.9500 . ?
C005 C00B 1.383(6) . ?
C005 C00C 1.375(7) . ?
C006 H006 0.9500 . ?
C006 C00F 1.374(8) . ?
C007 H007 0.9500 . ?
C007 C009 1.384(7) . ?
C008 C00C 1.400(6) . ?
C008 C00D 1.492(6) . ?
C008 C00H 1.381(7) . ?
C009 H009 0.9500 . ?
C00A C00K 1.390(7) . ?
C00A C00M 1.389(9) . ?
C00B C00E 1.481(6) . ?
C00B C00L 1.396(7) . ?
C00C H00C 0.9500 . ?
C00D C00D 1.355(9) 2_554 ?
C00E C00J 1.343(8) . ?
C00E C00O 1.373(10) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00J 1.391(9) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.372(8) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.369(9) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.377(10) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00P 1.382(9) . ?
C00P H00P 0.9500 . ?
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
N002 C00I C00K C00A 1.1(11) . . . . ?
N004 C00G C00J C00E 1.0(12) . . . . ?
C001 C006 C00F C003 -3.8(8) . . . . ?
C001 C007 C009 C003 -0.2(7) . . . . ?
C001 C00A C00K C00I 178.2(5) . . . . ?
C001 C00A C00M C00N -178.2(6) . . . . ?
C005 C00B C00E C00J 174.3(6) . . . . ?
C005 C00B C00E C00O -13.9(9) . . . . ?
C005 C00B C00L C00H 1.7(9) . . . . ?
C006 C001 C007 C009 0.9(6) . . . . ?
C006 C001 C00A C00K -1.1(7) . . . . ?
C006 C001 C00A C00M 176.2(6) . . . . ?
C007 C001 C006 C00F 1.1(7) . . . . ?
C007 C001 C00A C00K 179.1(5) . . . . ?
C007 C001 C00A C00M -3.6(7) . . . . ?
C008 C00H C00L C00B -1.3(11) . . . . ?
C009 C003 C00D C008 122.4(5) . . . . ?
C009 C003 C00D C00D -56.5(5) . . . 2_554 ?
C009 C003 C00F C006 4.3(7) . . . . ?
C00A C001 C006 C00F -178.7(4) . . . . ?
C00A C001 C007 C009 -179.4(4) . . . . ?
C00A C00M C00N N002 -0.9(13) . . . . ?
C00B C005 C00C C008 -0.4(9) . . . . ?
C00B C00E C00J C00G -178.3(6) . . . . ?
C00B C00E C00O C00P 177.6(6) . . . . ?
C00C C005 C00B C00E 179.9(5) . . . . ?
C00C C005 C00B C00L -0.9(8) . . . . ?
C00C C008 C00D C003 -50.4(7) . . . . ?
C00C C008 C00D C00D 128.5(4) . . . 2_554 ?
C00C C008 C00H C00L -0.1(10) . . . . ?
C00D C003 C009 C007 178.9(4) . . . . ?
C00D C003 C00F C006 -176.9(4) . . . . ?
C00D C008 C00C C005 180.0(5) . . . . ?
C00D C008 C00H C00L -179.1(6) . . . . ?
C00E C00B C00L C00H -179.0(6) . . . . ?
C00E C00O C00P N004 0.1(13) . . . . ?
C00F C003 C009 C007 -2.3(6) . . . . ?
C00F C003 C00D C008 -56.3(6) . . . . ?
C00F C003 C00D C00D 124.8(3) . . . 2_554 ?
C00G N004 C00P C00O 9.9(12) . . . . ?
C00H C008 C00C C005 0.9(9) . . . . ?
C00H C008 C00D C003 128.6(6) . . . . ?
C00H C008 C00D C00D -52.5(7) . . . 2_554 ?
C00I N002 C00N C00M 2.5(12) . . . . ?
C00J C00E C00O C00P -9.5(10) . . . . ?
C00K C00A C00M C00N -0.7(10) . . . . ?
C00L C00B C00E C00J -4.9(9) . . . . ?
C00L C00B C00E C00O 166.9(6) . . . . ?
C00M C00A C00K C00I 0.7(9) . . . . ?
C00N N002 C00I C00K -2.6(11) . . . . ?
C00O C00E C00J C00G 8.9(9) . . . . ?
C00P N004 C00G C00J -10.6(12) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 2.3(17)
2 -1.3(17)
