An organic polarized photonic heterostructure based on tetra(4-pyridylphenyl)ethylene.
Meng, Li; Li, Zhong-Qiu; Shao, Jiang-Yang; Chen, Zili; Zhong, Yu-Wu; Chemical communications (Cambridge, England) 60 (2024) 13199–13202; doi:10.1039/d4cc04345f

data_7133874
_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/[\s^2^(Fo^2^)+(0.1567P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              28595
_shelx_hkl_checksum              10121
_shelx_fab_checksum              93887
_olex2_submission_special_instructions 'No special instructions were received'