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#$Date: 2024-07-05 20:37:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063201.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_7063201
loop_
_publ_author_name
'Baskar, Shyamvarnan'
'Kole, Goutam Kumar'
_publ_section_title
;
 3-Pyridylvinyl benzoxazole-derived multifunctional organic
 materials---from solid-state photoreactivity to photophysical and
 electrochemical properties
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10213
_journal_page_last               10225
_journal_paper_doi               10.1039/D4NJ00190G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C28 H20 N4 O2'
_chemical_formula_weight         444.48
_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   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                105.347(8)
_cell_angle_beta                 105.020(7)
_cell_angle_gamma                91.233(6)
_cell_formula_units_Z            1
_cell_length_a                   6.4328(15)
_cell_length_b                   9.342(3)
_cell_length_c                   9.841(3)
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.23
_cell_volume                     548.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16103
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     692
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0405
_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)+(0.0270P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1873
_reflns_number_total             2215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00190g2.cif
_cod_data_source_block           SV39A_a
_cod_depositor_comments
'Adding full bibliography for 7063198--7063201.cif.'
_cod_database_code               7063201
_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.
;
_shelx_estimated_absorpt_t_min   0.979
_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
O1 O 0.7390(7) 0.5535(5) 0.7490(5) 0.0501(8) Uani 0.512(3) 1 d D U P A 1
N1 N 0.4082(7) 0.6417(5) 0.7406(5) 0.0455(10) Uani 0.512(3) 1 d D U P A 1
N2 N -0.1251(15) 0.1546(8) 0.8262(16) 0.0695(19) Uani 0.512(3) 1 d D U P A 1
C1 C 0.506(2) 0.6929(19) 0.6489(18) 0.0461(14) Uani 0.512(3) 1 d D U P A 1
C2 C 0.7053(17) 0.6414(15) 0.6517(12) 0.0410(14) Uani 0.512(3) 1 d D U P A 1
C3 C 0.8373(13) 0.6747(7) 0.5730(8) 0.0516(13) Uani 0.512(3) 1 d D U P A 1
H3 H 0.974156 0.641820 0.580158 0.062 Uiso 0.512(3) 1 calc R U P A 1
C4 C 0.7501(12) 0.7613(7) 0.4820(8) 0.0554(13) Uani 0.512(3) 1 d D U P A 1
H4 H 0.830028 0.786026 0.423732 0.066 Uiso 0.512(3) 1 calc R U P A 1
C5 C 0.5482(11) 0.8126(10) 0.4745(10) 0.0571(14) Uani 0.512(3) 1 d D U P A 1
H5 H 0.495050 0.868077 0.409489 0.069 Uiso 0.512(3) 1 calc R U P A 1
C6 C 0.4238(18) 0.7836(15) 0.5610(11) 0.0583(15) Uani 0.512(3) 1 d D U P A 1
H6 H 0.292028 0.822787 0.560173 0.070 Uiso 0.512(3) 1 calc R U P A 1
C7 C 0.5448(8) 0.5610(5) 0.7941(4) 0.0386(8) Uani 0.512(3) 1 d D U P A 1
C8 C 0.5497(4) 0.4692(3) 0.8980(3) 0.0416(7) Uani 0.512(3) 1 d D U P A 1
H8 H 0.608(5) 0.370(4) 0.860(4) 0.044(12) Uiso 0.512(3) 1 d . . P A 1
C9 C 0.3322(4) 0.4546(3) 0.9345(3) 0.0404(7) Uani 0.512(3) 1 d D U P A 1
H9 H 0.232(6) 0.520(4) 0.889(4) 0.043(11) Uiso 0.512(3) 1 d . . P A 1
C10 C 0.2177(8) 0.3011(4) 0.8950(6) 0.0368(9) Uani 0.512(3) 1 d D U P A 1
C11 C -0.0038(9) 0.2836(8) 0.8548(7) 0.0504(11) Uani 0.512(3) 1 d D U P A 1
H11 H -0.075838 0.367491 0.846549 0.061 Uiso 0.512(3) 1 calc R U P A 1
C12 C -0.0147(16) 0.0362(11) 0.8302(18) 0.0606(19) Uani 0.512(3) 1 d D U P A 1
H12 H -0.094368 -0.055648 0.805789 0.073 Uiso 0.512(3) 1 calc R U P A 1
C13 C 0.2059(12) 0.0379(8) 0.8670(9) 0.0578(14) Uani 0.512(3) 1 d D U P A 1
H13 H 0.273934 -0.048594 0.869390 0.069 Uiso 0.512(3) 1 calc R U P A 1
C14 C 0.3224(9) 0.1749(6) 0.9004(6) 0.0496(10) Uani 0.512(3) 1 d D U P A 1
H14 H 0.472674 0.181796 0.926672 0.060 Uiso 0.512(3) 1 calc R U P A 1
N1A N 0.3641(8) 0.6839(5) 0.7251(6) 0.0469(9) Uani 0.488(3) 1 d D U P A 2
O1A O 0.6605(8) 0.5635(4) 0.7737(4) 0.0551(10) Uani 0.488(3) 1 d D U P A 2
N2A N -0.0984(13) 0.1924(8) 0.8540(16) 0.0623(17) Uani 0.488(3) 1 d D U P A 2
C1A C 0.490(2) 0.707(2) 0.6380(19) 0.0447(17) Uani 0.488(3) 1 d D U P A 2
C2A C 0.6742(18) 0.6361(16) 0.6679(14) 0.0416(13) Uani 0.488(3) 1 d D U P A 2
C3A C 0.8283(15) 0.6393(8) 0.5941(9) 0.0580(14) Uani 0.488(3) 1 d D U P A 2
H3A H 0.950884 0.588592 0.611499 0.070 Uiso 0.488(3) 1 calc R U P A 2
C4A C 0.7935(13) 0.7212(8) 0.4928(10) 0.0631(16) Uani 0.488(3) 1 d D U P A 2
H4A H 0.896543 0.727653 0.443063 0.076 Uiso 0.488(3) 1 calc R U P A 2
C5A C 0.6093(13) 0.7930(10) 0.4647(10) 0.0619(18) Uani 0.488(3) 1 d D U P A 2
H5A H 0.591056 0.847862 0.396859 0.074 Uiso 0.488(3) 1 calc R U P A 2
C6A C 0.4518(17) 0.7856(15) 0.5343(11) 0.0584(18) Uani 0.488(3) 1 d D U P A 2
H6A H 0.325078 0.831175 0.512681 0.070 Uiso 0.488(3) 1 calc R U P A 2
C7A C 0.4684(8) 0.6026(5) 0.7999(5) 0.0470(10) Uani 0.488(3) 1 d D U P A 2
C8A C 0.4053(4) 0.5458(3) 0.9130(3) 0.0403(7) Uani 0.488(3) 1 d D U P A 2
H8A H 0.257(7) 0.562(4) 0.909(4) 0.041(11) Uiso 0.488(3) 1 d . . P A 2
C9A C 0.4569(4) 0.3876(3) 0.9229(3) 0.0389(7) Uani 0.488(3) 1 d D U P A 2
H9A H 0.552(7) 0.355(4) 0.869(4) 0.035(10) Uiso 0.488(3) 1 d . . P A 2
C10A C 0.2789(7) 0.2675(5) 0.8921(6) 0.0357(10) Uani 0.488(3) 1 d D U P A 2
C11A C 0.0683(9) 0.2957(7) 0.8848(8) 0.0519(13) Uani 0.488(3) 1 d D U P A 2
H11A H 0.038471 0.394825 0.902640 0.062 Uiso 0.488(3) 1 calc R U P A 2
C12A C -0.0542(17) 0.0513(12) 0.8359(19) 0.0544(15) Uani 0.488(3) 1 d D U P A 2
H12A H -0.164507 -0.022598 0.819083 0.065 Uiso 0.488(3) 1 calc R U P A 2
C13A C 0.1519(12) 0.0133(9) 0.8418(10) 0.0554(13) Uani 0.488(3) 1 d D U P A 2
H13A H 0.178544 -0.086350 0.825966 0.066 Uiso 0.488(3) 1 calc R U P A 2
C14A C 0.3208(11) 0.1207(6) 0.8707(6) 0.0504(11) Uani 0.488(3) 1 d D U P A 2
H14A H 0.460484 0.094063 0.875638 0.060 Uiso 0.488(3) 1 calc R U P A 2
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 O1 C7 102.7(5) . . ?
C7 N1 C1 103.4(5) . . ?
C12 N2 C11 115.0(9) . . ?
C2 C1 C6 120.3(12) . . ?
C2 C1 N1 112.1(8) . . ?
C6 C1 N1 127.6(9) . . ?
C3 C2 C1 124.6(8) . . ?
C3 C2 O1 129.3(7) . . ?
C1 C2 O1 106.1(7) . . ?
C2 C3 C4 114.3(7) . . ?
C3 C4 C5 122.5(8) . . ?
C6 C5 C4 121.7(9) . . ?
C5 C6 C1 116.4(12) . . ?
N1 C7 O1 115.8(4) . . ?
N1 C7 C8 133.9(4) . . ?
O1 C7 C8 110.4(5) . . ?
C7 C8 C9 113.0(3) . . ?
C7 C8 C9 117.2(2) . 2_667 ?
C9 C8 C9 90.63(18) . 2_667 ?
C10 C9 C8 118.1(3) . . ?
C10 C9 C8 117.4(3) . 2_667 ?
C8 C9 C8 89.38(18) . 2_667 ?
C11 C10 C14 116.9(5) . . ?
C11 C10 C9 119.2(5) . . ?
C14 C10 C9 123.8(4) . . ?
N2 C11 C10 125.1(7) . . ?
N2 C12 C13 125.7(10) . . ?
C12 C13 C14 116.6(9) . . ?
C10 C14 C13 120.6(6) . . ?
C7A N1A C1A 105.4(6) . . ?
C7A O1A C2A 102.0(5) . . ?
C12A N2A C11A 117.2(9) . . ?
N1A C1A C2A 108.5(9) . . ?
N1A C1A C6A 129.6(9) . . ?
C2A C1A C6A 121.9(12) . . ?
C1A C2A C3A 120.9(9) . . ?
C1A C2A O1A 107.9(8) . . ?
C3A C2A O1A 131.2(8) . . ?
C2A C3A C4A 117.4(8) . . ?
C5A C4A C3A 121.2(9) . . ?
C6A C5A C4A 121.5(9) . . ?
C5A C6A C1A 117.1(11) . . ?
N1A C7A O1A 116.2(5) . . ?
N1A C7A C8A 127.6(5) . . ?
O1A C7A C8A 116.2(4) . . ?
C7A C8A C9A 118.9(3) . . ?
C7A C8A C9A 117.4(2) . 2_667 ?
C9A C8A C9A 89.76(18) . 2_667 ?
C10A C9A C8A 120.8(3) . . ?
C11A C10A C14A 116.2(5) . . ?
C11A C10A C9A 123.1(4) . . ?
C14A C10A C9A 120.7(4) . . ?
N2A C11A C10A 125.6(7) . . ?
N2A C12A C13A 120.8(11) . . ?
C12A C13A C14A 121.1(10) . . ?
C10A C14A C13A 118.9(7) . . ?
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
O1 C2 1.398(6) . ?
O1 C7 1.428(4) . ?
N1 C7 1.272(5) . ?
N1 C1 1.395(15) . ?
N2 C12 1.331(6) . ?
N2 C11 1.344(6) . ?
C1 C2 1.376(6) . ?
C1 C6 1.384(6) . ?
C2 C3 1.369(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.379(6) . ?
C7 C8 1.493(4) . ?
C8 C9 1.544(3) . ?
C8 C9 1.583(3) 2_667 ?
C9 C10 1.503(4) . ?
C10 C11 1.370(4) . ?
C10 C14 1.376(4) . ?
C12 C13 1.369(6) . ?
C13 C14 1.385(5) . ?
N1A C7A 1.277(5) . ?
N1A C1A 1.374(16) . ?
O1A C7A 1.365(4) . ?
O1A C2A 1.404(6) . ?
N2A C12A 1.330(6) . ?
N2A C11A 1.344(6) . ?
C1A C2A 1.376(6) . ?
C1A C6A 1.381(6) . ?
C2A C3A 1.376(6) . ?
C3A C4A 1.387(5) . ?
C4A C5A 1.376(6) . ?
C5A C6A 1.372(6) . ?
C7A C8A 1.491(5) . ?
C8A C9A 1.545(3) . ?
C8A C9A 1.576(3) 2_667 ?
C9A C10A 1.499(4) . ?
C10A C11A 1.372(5) . ?
C10A C14A 1.375(4) . ?
C12A C13A 1.370(6) . ?
C13A C14A 1.381(5) . ?
