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#$Date: 2024-07-05 20:47:19 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063207.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_7063207
loop_
_publ_author_name
'İnci Özbağcı, Duygu'
'İlkar Erdağı, Sevinç'
'Aydın, İpek'
'Aydın, Rahmiye'
'Zorlu, Yunus'
'Arı, Ferda'
_publ_section_title
;
 A comparative study on the synthesis and crystal structures of Ni(ii)
 complexes bearing tetradentate N2O2 donor Schiff bases: biomolecular
 interactions, cytotoxicities and molecular docking
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10475
_journal_page_last               10496
_journal_paper_doi               10.1039/D4NJ01051E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C20 H16 N2 O2'
_chemical_formula_sum            'C20 H16 N2 O2'
_chemical_formula_weight         316.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.415(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9603(13)
_cell_length_b                   16.543(3)
_cell_length_c                   16.323(4)
_cell_measurement_reflns_used    1827
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.46
_cell_volume                     1609.0(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15325
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.753
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.9271.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0470
_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)+(0.0337P)²+0.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1641
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01051e2.cif
_cod_data_source_block           21gtu243_ds_35_0m
_cod_depositor_comments
'Adding full bibliography for 7063207--7063209.cif.'
_cod_database_code               7063207
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
  C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.1588(3) 0.38429(11) 0.48182(11) 0.0656(5) Uani 1 1 d . . . . .
H1 H 0.2610 0.3515 0.4776 0.098 Uiso 1 1 calc R U . . .
O2 O 0.2949(3) 0.35227(12) 0.27537(12) 0.0658(5) Uani 1 1 d . . . . .
H2 H 0.3540 0.3195 0.3068 0.099 Uiso 1 1 calc R U . . .
N1 N 0.3893(3) 0.25695(11) 0.51375(12) 0.0477(5) Uani 1 1 d . . . . .
N2 N 0.6043(3) 0.29312(12) 0.37488(11) 0.0451(5) Uani 1 1 d . . . . .
C1 C 0.4417(4) 0.41214(15) 0.25960(14) 0.0469(6) Uani 1 1 d . . . . .
C2 C 0.3776(5) 0.47207(17) 0.20458(15) 0.0596(8) Uani 1 1 d . . . . .
H2A H 0.2366 0.4705 0.1789 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5234(6) 0.53376(18) 0.18821(17) 0.0702(9) Uani 1 1 d . . . . .
H3 H 0.4814 0.5735 0.1506 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7304(6) 0.53758(18) 0.22658(18) 0.0713(9) Uani 1 1 d . . . . .
H4 H 0.8263 0.5805 0.2161 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7958(4) 0.47789(17) 0.28040(16) 0.0588(7) Uani 1 1 d . . . . .
H5 H 0.9370 0.4805 0.3058 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6548(4) 0.41374(15) 0.29748(14) 0.0431(6) Uani 1 1 d . . . . .
C7 C 0.7312(4) 0.35067(15) 0.35310(13) 0.0469(6) Uani 1 1 d . . . . .
H7 H 0.8781 0.3523 0.3736 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6928(4) 0.23051(14) 0.42558(14) 0.0434(6) Uani 1 1 d . . . . .
C9 C 0.8852(4) 0.18920(15) 0.40523(15) 0.0523(7) Uani 1 1 d . . . . .
H9 H 0.9645 0.2049 0.3595 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9602(5) 0.12513(15) 0.45210(16) 0.0583(7) Uani 1 1 d . . . . .
H10 H 1.0910 0.0980 0.4387 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8409(5) 0.10148(16) 0.51882(17) 0.0648(8) Uani 1 1 d . . . . .
H11 H 0.8884 0.0571 0.5497 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6524(5) 0.14280(15) 0.54017(16) 0.0604(7) Uani 1 1 d . . . . .
H12 H 0.5746 0.1266 0.5861 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5752(4) 0.20816(14) 0.49483(15) 0.0450(6) Uani 1 1 d . . . . .
C14 C 0.2691(4) 0.24478(15) 0.57608(15) 0.0515(7) Uani 1 1 d . . . . .
H14 H 0.3031 0.2016 0.6107 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0823(4) 0.29626(15) 0.59414(14) 0.0474(6) Uani 1 1 d . . . . .
C16 C 0.0308(4) 0.36377(15) 0.54541(15) 0.0508(6) Uani 1 1 d . . . . .
C17 C -0.1549(5) 0.41058(16) 0.56135(17) 0.0611(7) Uani 1 1 d . . . . .
H17 H -0.1888 0.4552 0.5287 0.073 Uiso 1 1 calc R U . . .
C18 C -0.2895(5) 0.39110(18) 0.62545(17) 0.0645(8) Uani 1 1 d . . . . .
H18 H -0.4150 0.4226 0.6356 0.077 Uiso 1 1 calc R U . . .
C19 C -0.2415(5) 0.32557(19) 0.67494(17) 0.0679(8) Uani 1 1 d . . . . .
H19 H -0.3327 0.3132 0.7186 0.082 Uiso 1 1 calc R U . . .
C20 C -0.0579(4) 0.27894(17) 0.65902(16) 0.0617(8) Uani 1 1 d . . . . .
H20 H -0.0258 0.2346 0.6923 0.074 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -2.00 0.0220
0.00 1.00 2.00 0.0460
1.00 -3.00 2.00 0.0320
0.00 -1.00 -3.00 0.0200
0.00 1.00 -3.00 0.0210
0.00 -1.00 3.00 0.0440
0.00 1.00 -1.00 0.0270
1.00 -3.00 -2.00 0.0300
1.00 0.00 -3.00 0.0370
0.00 -3.00 1.00 0.0270
1.00 2.00 -2.00 0.0460
0.00 -3.00 -1.00 0.0320
1.00 3.00 1.00 0.0580
-3.00 1.00 0.00 0.0850
3.00 0.00 2.00 0.0410
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
C16 O1 H1 109.5 . . ?
C1 O2 H2 109.5 . . ?
C14 N1 C13 122.9(2) . . ?
C7 N2 C8 119.6(2) . . ?
O2 C1 C2 118.6(2) . . ?
O2 C1 C6 121.0(2) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 122.1(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 119.6(2) . . ?
N2 C7 C6 122.3(2) . . ?
N2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 N2 121.3(2) . . ?
C9 C8 C13 120.0(2) . . ?
C13 C8 N2 118.6(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 N1 116.0(2) . . ?
C12 C13 N1 125.7(2) . . ?
C12 C13 C8 118.3(2) . . ?
N1 C14 H14 119.2 . . ?
N1 C14 C15 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 121.0(2) . . ?
C20 C15 C14 121.0(2) . . ?
C20 C15 C16 117.9(2) . . ?
O1 C16 C15 121.2(2) . . ?
O1 C16 C17 118.4(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.7(3) . . ?
C19 C20 H20 119.2 . . ?
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 H1 0.8200 . ?
O1 C16 1.347(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.351(3) . ?
N1 C13 1.411(3) . ?
N1 C14 1.275(3) . ?
N2 C7 1.272(3) . ?
N2 C8 1.419(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.399(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C7 1.449(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(3) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.438(3) . ?
C15 C16 1.401(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(3) . ?
C20 H20 0.9300 . ?
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
O1 C16 C17 C18 179.7(2) . . . . ?
O2 C1 C2 C3 179.5(2) . . . . ?
O2 C1 C6 C5 -178.4(2) . . . . ?
O2 C1 C6 C7 1.9(3) . . . . ?
N1 C14 C15 C16 -2.5(4) . . . . ?
N1 C14 C15 C20 175.3(2) . . . . ?
N2 C8 C9 C10 -175.6(2) . . . . ?
N2 C8 C13 N1 -7.2(3) . . . . ?
N2 C8 C13 C12 174.8(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C6 C7 N2 -4.7(3) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C1 C6 C7 -177.7(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C5 C6 C7 N2 175.6(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 N2 C8 C9 -52.1(3) . . . . ?
C7 N2 C8 C13 131.2(2) . . . . ?
C8 N2 C7 C6 176.2(2) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C8 C13 N1 176.1(2) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 N1 -176.9(2) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C13 N1 C14 C15 179.3(2) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
C14 N1 C13 C8 -178.5(2) . . . . ?
C14 N1 C13 C12 -0.7(4) . . . . ?
C14 C15 C16 O1 -2.3(4) . . . . ?
C14 C15 C16 C17 177.1(2) . . . . ?
C14 C15 C20 C19 -177.4(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 O1 179.9(2) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
