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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/7/71/12/7711268.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_7711268
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 H10 Cd N6 O7'
_chemical_formula_sum            'C12 H10 Cd N6 O7'
_chemical_formula_weight         462.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 105.6860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9489(3)
_cell_length_b                   11.3880(4)
_cell_length_c                   15.6833(6)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.70
_cell_volume                     1538.76(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9022
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0237
_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)+(0.0327P)²+1.8637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2425
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02413f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711268
_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   0.692
_shelx_estimated_absorpt_t_max   0.809
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
C1 C 0.6454(3) 0.7061(3) 0.2713(2) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.3962(3) 0.7518(3) 0.40536(19) 0.0196(6) Uani 1 1 d . . . . .
H2 H 0.4547 0.7119 0.4568 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9613(3) 0.5360(3) 0.2116(2) 0.0234(6) Uani 1 1 d . . . . .
H3 H 0.9877 0.5160 0.1586 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8334(3) 0.6068(3) 0.2062(2) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.7739 0.6352 0.1504 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7924(3) 0.6359(2) 0.2828(2) 0.0181(6) Uani 1 1 d . . . . .
C6 C 0.8868(3) 0.5968(3) 0.3631(2) 0.0234(6) Uani 1 1 d . . . . .
H6 H 0.8650 0.6174 0.4172 0.028 Uiso 1 1 calc R U . . .
C7 C 1.0136(3) 0.5273(3) 0.3628(2) 0.0249(7) Uani 1 1 d . . . . .
H7 H 1.0784 0.5014 0.4181 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2444(3) 0.8014(3) 0.40306(19) 0.0190(6) Uani 1 1 d . . . . .
C9 C 0.1872(4) 0.7913(3) 0.4766(2) 0.0240(6) Uani 1 1 d . . . . .
H9 H 0.2447 0.7508 0.5280 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0451(4) 0.8411(3) 0.4737(2) 0.0239(7) Uani 1 1 d . . . . .
H10 H 0.0030 0.8353 0.5230 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0344(3) 0.8995(3) 0.3982(2) 0.0271(7) Uani 1 1 d . . . . .
H11 H -0.1314 0.9357 0.3949 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0294(3) 0.9046(3) 0.3268(2) 0.0242(7) Uani 1 1 d . . . . .
H12 H -0.0267 0.9444 0.2747 0.029 Uiso 1 1 calc R U . . .
Cd1 Cd 0.27547(2) 0.84704(2) 0.20778(2) 0.01893(9) Uani 1 1 d . . . . .
N1 N 0.5919(3) 0.7114(2) 0.34484(17) 0.0220(5) Uani 1 1 d . . . . .
H1A H 0.637(4) 0.669(3) 0.393(2) 0.026 Uiso 1 1 d . U . . .
N2 N 0.4500(3) 0.7623(2) 0.33780(16) 0.0192(5) Uani 1 1 d . . . . .
N3 N 1.0496(3) 0.4946(2) 0.28916(17) 0.0206(5) Uani 1 1 d . . . . .
N4 N 0.1658(3) 0.8563(2) 0.32780(17) 0.0211(5) Uani 1 1 d . . . . .
N5 N -0.0222(3) 0.9373(2) 0.10387(16) 0.0241(6) Uani 1 1 d . . . . .
N6 N 0.2336(3) 0.6765(2) 0.07503(18) 0.0269(6) Uani 1 1 d . . . . .
O1 O 0.5794(3) 0.7519(2) 0.20123(14) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.0977(2) 0.99697(19) 0.13958(15) 0.0277(5) Uani 1 1 d . . . . .
O3 O -0.0195(3) 0.82967(19) 0.12079(15) 0.0289(5) Uani 1 1 d . . . . .
O4 O -0.1377(3) 0.9848(2) 0.05455(16) 0.0364(6) Uani 1 1 d . . . . .
O5 O 0.2412(3) 0.65356(19) 0.15565(15) 0.0290(5) Uani 1 1 d . . . . .
O6 O 0.2561(2) 0.7825(2) 0.05570(14) 0.0272(5) Uani 1 1 d . . . . .
O7 O 0.2053(3) 0.5993(2) 0.01812(17) 0.0400(6) 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'
Cd Cd -0.8075 1.2024 '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 123.3(3) . . ?
O1 C1 C5 122.1(3) . . ?
N1 C1 C5 114.6(2) . . ?
N2 C2 C8 119.8(3) . . ?
N2 C2 H2 120.1 . . ?
C8 C2 H2 120.1 . . ?
N3 C3 C4 122.2(3) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C1 116.7(3) . . ?
C6 C5 C1 125.2(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N3 C7 C6 123.5(3) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N4 C8 C9 122.8(3) . . ?
N4 C8 C2 117.4(3) . . ?
C9 C8 C2 119.7(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N4 C12 C11 123.2(3) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 Cd1 O5 136.28(8) 2_655 . ?
N3 Cd1 N4 112.47(9) 2_655 . ?
O5 Cd1 N4 106.16(8) . . ?
N3 Cd1 O2 81.55(8) 2_655 . ?
O5 Cd1 O2 120.63(8) . . ?
N4 Cd1 O2 87.40(8) . . ?
N3 Cd1 N2 89.61(8) 2_655 . ?
O5 Cd1 N2 84.96(8) . . ?
N4 Cd1 N2 69.85(8) . . ?
O2 Cd1 N2 150.32(8) . . ?
N3 Cd1 O6 96.22(8) 2_655 . ?
O5 Cd1 O6 53.94(8) . . ?
N4 Cd1 O6 148.90(8) . . ?
O2 Cd1 O6 85.12(8) . . ?
N2 Cd1 O6 124.15(8) . . ?
N3 Cd1 O3 130.61(8) 2_655 . ?
O5 Cd1 O3 74.33(7) . . ?
N4 Cd1 O3 80.83(8) . . ?
O2 Cd1 O3 50.66(7) . . ?
N2 Cd1 O3 137.62(8) . . ?
O6 Cd1 O3 71.12(7) . . ?
C1 N1 N2 118.6(2) . . ?
C1 N1 H1A 121(2) . . ?
N2 N1 H1A 120(2) . . ?
C2 N2 N1 116.1(2) . . ?
C2 N2 Cd1 115.70(18) . . ?
N1 N2 Cd1 127.67(18) . . ?
C7 N3 C3 117.8(3) . . ?
C7 N3 Cd1 120.7(2) . 2_645 ?
C3 N3 Cd1 120.5(2) . 2_645 ?
C12 N4 C8 117.3(3) . . ?
C12 N4 Cd1 126.0(2) . . ?
C8 N4 Cd1 116.55(19) . . ?
O4 N5 O3 121.7(3) . . ?
O4 N5 O2 120.5(3) . . ?
O3 N5 O2 117.8(2) . . ?
O7 N6 O6 121.3(3) . . ?
O7 N6 O5 121.2(3) . . ?
O6 N6 O5 117.4(3) . . ?
N5 O2 Cd1 101.38(17) . . ?
N5 O3 Cd1 89.73(16) . . ?
N6 O5 Cd1 96.90(17) . . ?
N6 O6 Cd1 91.53(17) . . ?
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 1.215(4) . ?
C1 N1 1.365(4) . ?
C1 C5 1.507(4) . ?
C2 N2 1.283(4) . ?
C2 C8 1.462(4) . ?
C2 H2 0.9500 . ?
C3 N3 1.344(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 N3 1.334(4) . ?
C7 H7 0.9500 . ?
C8 N4 1.352(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 N4 1.335(4) . ?
C12 H12 0.9500 . ?
Cd1 N3 2.288(2) 2_655 ?
Cd1 O5 2.341(2) . ?
Cd1 N4 2.349(3) . ?
Cd1 O2 2.381(2) . ?
Cd1 N2 2.410(2) . ?
Cd1 O6 2.456(2) . ?
Cd1 O3 2.631(2) . ?
N1 N2 1.373(3) . ?
N1 H1A 0.89(4) . ?
N3 Cd1 2.288(2) 2_645 ?
N5 O4 1.236(3) . ?
N5 O3 1.253(3) . ?
N5 O2 1.265(3) . ?
N6 O7 1.230(4) . ?
N6 O6 1.274(4) . ?
N6 O5 1.275(4) . ?
