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#$Date: 2022-09-19 01:58:39 +0300 (Mon, 19 Sep 2022) $
#$Revision: 277967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711267.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_7711267
loop_
_publ_author_name
'Zhou, Feiya'
'Gao, Fangxin'
'Chang, Qinghua'
'Yang, Xianfeng'
'Liang, Lili'
_publ_section_title
;
 Three metal complexes with a pyridyl Schiff base: cytotoxicity, migration
 and mechanism of apoptosis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02413F
_journal_year                    2022
_chemical_formula_moiety         'C12 H9 Cu N5 O4'
_chemical_formula_sum            'C12 H9 Cu N5 O4'
_chemical_formula_weight         350.78
_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
;
2021-10-18 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.831(2)
_cell_angle_beta                 83.151(2)
_cell_angle_gamma                82.229(2)
_cell_formula_units_Z            4
_cell_length_a                   6.8825(3)
_cell_length_b                   12.7580(7)
_cell_length_c                   14.6681(6)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.22
_cell_volume                     1267.01(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10262
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         3.165
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       sheet
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+1.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3392
_reflns_number_total             4639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02413f2.cif
_cod_data_source_block           1
_cod_database_code               7711267
_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   0.779
_shelx_estimated_absorpt_t_max   0.933
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 0.2841(6) 0.0896(3) 0.5838(3) 0.0201(9) Uani 1 1 d . . . . .
C2 C 0.2880(6) -0.1555(3) 0.6780(3) 0.0204(9) Uani 1 1 d . . . . .
H2 H 0.2671 -0.2047 0.6336 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3310(6) 0.3244(3) 0.4292(3) 0.0214(9) Uani 1 1 d . . . . .
H3 H 0.3822 0.3898 0.4307 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3442(6) 0.2573(3) 0.5033(3) 0.0206(9) Uani 1 1 d . . . . .
H4 H 0.3975 0.2776 0.5561 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2782(6) 0.1590(3) 0.5001(3) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.2040(6) 0.1318(3) 0.4211(3) 0.0203(9) Uani 1 1 d . . . . .
H6 H 0.1630 0.0643 0.4159 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1910(6) 0.2047(3) 0.3502(3) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.1394 0.1858 0.2965 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3142(6) -0.1859(3) 0.7728(3) 0.0188(9) Uani 1 1 d . . . . .
C9 C 0.3139(6) -0.2887(3) 0.8058(3) 0.0237(9) Uani 1 1 d . . . . .
H9 H 0.2939 -0.3436 0.7665 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3428(6) -0.3105(3) 0.8966(3) 0.0244(10) Uani 1 1 d . . . . .
H10 H 0.3388 -0.3798 0.9211 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3775(6) -0.2295(3) 0.9502(3) 0.0240(9) Uani 1 1 d . . . . .
H11 H 0.4009 -0.2427 1.0122 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3781(6) -0.1286(3) 0.9136(3) 0.0214(9) Uani 1 1 d . . . . .
H12 H 0.4041 -0.0736 0.9513 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1698(6) 0.3546(3) 0.0860(3) 0.0193(9) Uani 1 1 d . . . . .
C14 C 0.2266(7) 0.5947(3) 0.1628(3) 0.0294(10) Uani 1 1 d . . . . .
H14 H 0.2513 0.6399 0.1117 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1532(6) 0.1160(3) -0.0565(3) 0.0220(9) Uani 1 1 d . . . . .
H15 H 0.1158 0.0472 -0.0471 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1284(6) 0.1831(3) 0.0170(3) 0.0207(9) Uani 1 1 d . . . . .
H16 H 0.0798 0.1598 0.0762 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1747(6) 0.2856(3) 0.0044(3) 0.0179(8) Uani 1 1 d . . . . .
C18 C 0.2351(6) 0.3170(3) -0.0847(3) 0.0223(9) Uani 1 1 d . . . . .
H18 H 0.2572 0.3881 -0.0972 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2627(6) 0.2440(3) -0.1548(3) 0.0225(9) Uani 1 1 d . . . . .
H19 H 0.3080 0.2660 -0.2149 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2166(6) 0.6312(3) 0.2575(3) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.2295(7) 0.7345(4) 0.2799(3) 0.0324(11) Uani 1 1 d . . . . .
H21 H 0.2519 0.7855 0.2331 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2093(7) 0.7627(3) 0.3717(3) 0.0300(10) Uani 1 1 d . . . . .
H22 H 0.2181 0.8331 0.3888 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1763(6) 0.6870(3) 0.4372(3) 0.0263(10) Uani 1 1 d . . . . .
H23 H 0.1597 0.7045 0.5005 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1673(6) 0.5852(3) 0.4100(3) 0.0246(9) Uani 1 1 d . . . . .
H24 H 0.1448 0.5334 0.4562 0.029 Uiso 1 1 calc R U . . .
Cu1 Cu 0.31467(8) 0.03571(4) 0.75993(3) 0.02031(14) Uani 1 1 d . . . . .
Cu2 Cu 0.16397(7) 0.41344(4) 0.26269(3) 0.01907(14) Uani 1 1 d . . . . .
N1 N 0.2767(5) -0.0126(3) 0.5738(2) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.2952(5) -0.0576(3) 0.6594(2) 0.0167(7) Uani 1 1 d . . . . .
N3 N 0.2485(5) 0.3016(3) 0.3541(2) 0.0191(7) Uani 1 1 d . . . . .
N4 N 0.3433(4) -0.1059(3) 0.8273(2) 0.0170(7) Uani 1 1 d . . . . .
N5 N 0.2013(5) 0.4535(3) 0.0695(2) 0.0236(8) Uani 1 1 d . . . . .
N6 N 0.2006(5) 0.4995(3) 0.1531(2) 0.0205(7) Uani 1 1 d . . . . .
N7 N 0.2284(5) 0.1432(3) -0.1416(2) 0.0194(7) Uani 1 1 d . . . . .
N8 N 0.1886(5) 0.5553(3) 0.3221(2) 0.0214(8) Uani 1 1 d . . . . .
N9 N 0.7526(5) 0.0206(3) 0.8105(2) 0.0223(8) Uani 1 1 d . . . . .
N10 N -0.2561(5) 0.4967(3) 0.3371(2) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.2979(4) 0.1374(2) 0.65850(18) 0.0249(7) Uani 1 1 d . . . . .
O2 O 0.1439(4) 0.3119(2) 0.16565(17) 0.0219(6) Uani 1 1 d . . . . .
O3 O 0.6508(4) 0.0299(2) 0.74371(19) 0.0270(7) Uani 1 1 d . . . . .
O4 O 0.6789(5) 0.0566(3) 0.8870(2) 0.0394(8) Uani 1 1 d . . . . .
O5 O 0.9268(4) -0.0226(3) 0.7984(2) 0.0353(8) Uani 1 1 d . . . . .
O6 O -0.1271(4) 0.4163(2) 0.34909(19) 0.0250(7) Uani 1 1 d . . . . .
O7 O -0.2525(6) 0.5391(3) 0.2604(2) 0.0477(10) Uani 1 1 d . . . . .
O8 O -0.3818(5) 0.5266(3) 0.4016(2) 0.0413(8) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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
O1 C1 N1 126.9(3) . . ?
O1 C1 C5 115.0(4) . . ?
N1 C1 C5 118.0(4) . . ?
N2 C2 C8 114.8(4) . . ?
N2 C2 H2 122.6 . . ?
C8 C2 H2 122.6 . . ?
N3 C3 C4 122.9(4) . . ?
N3 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C1 123.4(4) . . ?
C4 C5 C1 118.1(4) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C7 C6 122.8(4) . . ?
N3 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N4 C8 C9 121.6(4) . . ?
N4 C8 C2 115.0(3) . . ?
C9 C8 C2 123.4(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N4 C12 C11 122.3(4) . . ?
N4 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
O2 C13 N5 125.6(4) . . ?
O2 C13 C17 117.4(3) . . ?
N5 C13 C17 116.9(3) . . ?
N6 C14 C20 116.1(4) . . ?
N6 C14 H14 122.0 . . ?
C20 C14 H14 122.0 . . ?
N7 C15 C16 122.9(4) . . ?
N7 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 C13 119.6(3) . . ?
C18 C17 C13 122.8(4) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N7 C19 C18 122.9(4) . . ?
N7 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N8 C20 C21 122.4(4) . . ?
N8 C20 C14 114.3(4) . . ?
C21 C20 C14 123.3(4) . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N8 C24 C23 123.5(4) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N2 Cu1 O1 79.37(12) . . ?
N2 Cu1 N7 158.68(13) . 1_556 ?
O1 Cu1 N7 95.06(12) . 1_556 ?
N2 Cu1 N4 80.56(13) . . ?
O1 Cu1 N4 159.63(13) . . ?
N7 Cu1 N4 104.95(13) 1_556 . ?
N2 Cu1 O3 98.25(12) . . ?
O1 Cu1 O3 90.17(11) . . ?
N7 Cu1 O3 102.37(12) 1_556 . ?
N4 Cu1 O3 89.25(11) . . ?
N6 Cu2 O2 78.57(12) . . ?
N6 Cu2 N3 154.78(14) . . ?
O2 Cu2 N3 94.75(12) . . ?
N6 Cu2 N8 80.33(13) . . ?
O2 Cu2 N8 158.79(11) . . ?
N3 Cu2 N8 105.30(13) . . ?
N6 Cu2 O6 122.81(12) . . ?
O2 Cu2 O6 102.29(11) . . ?
N3 Cu2 O6 82.30(11) . . ?
N8 Cu2 O6 87.43(12) . . ?
C1 N1 N2 105.8(3) . . ?
C2 N2 N1 124.3(3) . . ?
C2 N2 Cu1 117.8(3) . . ?
N1 N2 Cu1 117.8(2) . . ?
C3 N3 C7 117.4(3) . . ?
C3 N3 Cu2 122.1(3) . . ?
C7 N3 Cu2 119.4(3) . . ?
C12 N4 C8 118.5(3) . . ?
C12 N4 Cu1 130.2(3) . . ?
C8 N4 Cu1 111.3(2) . . ?
C13 N5 N6 106.7(3) . . ?
C14 N6 N5 123.6(3) . . ?
C14 N6 Cu2 118.0(3) . . ?
N5 N6 Cu2 118.3(2) . . ?
C19 N7 C15 117.2(4) . . ?
C19 N7 Cu1 120.8(3) . 1_554 ?
C15 N7 Cu1 121.6(3) . 1_554 ?
C24 N8 C20 117.1(4) . . ?
C24 N8 Cu2 131.5(3) . . ?
C20 N8 Cu2 111.2(3) . . ?
O4 N9 O5 120.8(4) . . ?
O4 N9 O3 119.7(4) . . ?
O5 N9 O3 119.5(4) . . ?
O8 N10 O7 122.5(4) . . ?
O8 N10 O6 118.8(3) . . ?
O7 N10 O6 118.6(4) . . ?
C1 O1 Cu1 110.1(2) . . ?
C13 O2 Cu2 110.7(2) . . ?
N9 O3 Cu1 123.6(2) . . ?
N10 O6 Cu2 115.7(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
C1 O1 1.284(5) . ?
C1 N1 1.323(5) . ?
C1 C5 1.500(5) . ?
C2 N2 1.280(5) . ?
C2 C8 1.462(5) . ?
C2 H2 0.9500 . ?
C3 N3 1.352(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 N3 1.352(5) . ?
C7 H7 0.9500 . ?
C8 N4 1.358(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.387(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 N4 1.336(5) . ?
C12 H12 0.9500 . ?
C13 O2 1.283(4) . ?
C13 N5 1.321(5) . ?
C13 C17 1.494(6) . ?
C14 N6 1.265(5) . ?
C14 C20 1.464(6) . ?
C14 H14 0.9500 . ?
C15 N7 1.351(5) . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 N7 1.345(5) . ?
C19 H19 0.9500 . ?
C20 N8 1.358(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 N8 1.338(5) . ?
C24 H24 0.9500 . ?
Cu1 N2 1.942(3) . ?
Cu1 O1 1.957(3) . ?
Cu1 N7 1.994(3) 1_556 ?
Cu1 N4 2.039(3) . ?
Cu1 O3 2.288(3) . ?
Cu2 N6 1.939(3) . ?
Cu2 O2 1.974(3) . ?
Cu2 N3 2.014(3) . ?
Cu2 N8 2.060(4) . ?
Cu2 O6 2.236(3) . ?
N1 N2 1.383(4) . ?
N5 N6 1.370(4) . ?
N7 Cu1 1.995(3) 1_554 ?
N9 O4 1.244(4) . ?
N9 O5 1.244(4) . ?
N9 O3 1.266(4) . ?
N10 O8 1.232(5) . ?
N10 O7 1.238(4) . ?
N10 O6 1.286(4) . ?
