#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/99/2239925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239925
loop_
_publ_author_name
'Liu, Jiyong'
_publ_section_title
;
 Crystal structure of bis(acetato-κO)bis(pyridine-2-carboxamide
 oxime-κ²N,N')cadmium ethanol disolvate
;
_journal_coeditor_code           BG2533
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              142
_journal_page_last               144
_journal_paper_doi               10.1107/S1600536814017978
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C6 H7 N3 O)2], 2C2 H6 O'
_chemical_formula_moiety         'C16 H20 Cd N6 O6, 2(C2 H6 O)'
_chemical_formula_sum            'C20 H32 Cd N6 O8'
_chemical_formula_weight         596.92
_chemical_name_systematic
;
Bis(acetato-κO)bis(pyridine-2-carboxamide
oxime-κ²N,N')cadmium ethanol disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.746(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.894(3)
_cell_length_b                   10.9654(17)
_cell_length_c                   15.0212(16)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.5996
_cell_measurement_theta_min      2.9303
_cell_volume                     2616.7(7)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5661
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2017
_reflns_number_total             2400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2533sup1.cf
_cod_data_source_block           I
_cod_database_code               2239925
_cod_database_fobs_code          2239925
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.5000 0.55546(4) 0.7500 0.0336(2) Uani d 1
O O1 0.3289(2) 0.5799(3) 0.6185(2) 0.0456(9) Uani d 1
H H1 0.323(4) 0.623(5) 0.664(2) 0.068 Uiso d 1
O O2 0.5829(2) 0.6898(3) 0.67588(19) 0.0448(8) Uani d 1
O O3 0.6590(3) 0.7760(3) 0.7846(2) 0.0627(11) Uani d 1
N N1 0.5479(2) 0.3954(4) 0.6536(2) 0.0349(9) Uani d 1
N N2 0.3668(3) 0.4189(4) 0.5009(3) 0.0411(10) Uani d 1
H H2A 0.384(3) 0.381(4) 0.456(2) 0.049 Uiso d 1
H H2B 0.333(3) 0.478(3) 0.493(4) 0.049 Uiso d 1
N N3 0.4048(2) 0.5170(4) 0.6337(2) 0.0348(9) Uani d 1
C C1 0.6196(3) 0.3347(5) 0.6661(3) 0.0510(13) Uani d 1
H H1A 0.6528 0.3520 0.7166 0.061 Uiso calc 1
C C2 0.6469(4) 0.2478(5) 0.6083(4) 0.0574(14) Uani d 1
H H2 0.6969 0.2059 0.6200 0.069 Uiso calc 1
C C3 0.5988(3) 0.2237(5) 0.5326(4) 0.0548(14) Uani d 1
H H3 0.6165 0.1666 0.4914 0.066 Uiso calc 1
C C4 0.5238(3) 0.2855(4) 0.5189(3) 0.0421(12) Uani d 1
H H4 0.4900 0.2698 0.4686 0.051 Uiso calc 1
C C5 0.4994(3) 0.3717(4) 0.5812(3) 0.0304(10) Uani d 1
C C6 0.4200(3) 0.4393(4) 0.5716(3) 0.0307(10) Uani d 1
C C7 0.6314(3) 0.7709(5) 0.7064(3) 0.0423(12) Uani d 1
C C8 0.6594(5) 0.8661(6) 0.6421(4) 0.077(2) Uani d 1
H H8A 0.6782 0.8273 0.5890 0.115 Uiso calc 1
H H8B 0.7047 0.9125 0.6688 0.115 Uiso calc 1
H H8C 0.6132 0.9194 0.6273 0.115 Uiso calc 1
O O4 0.2093(3) 0.5194(5) 0.3968(3) 0.0762(13) Uani d 1
H H4A 0.207(6) 0.583(5) 0.364(5) 0.114 Uiso d 1
C C9 0.1674(7) 0.4180(8) 0.3623(6) 0.105(3) Uani d 1
H H9A 0.1766 0.3505 0.4032 0.126 Uiso calc 1
H H9B 0.1927 0.3961 0.3066 0.126 Uiso calc 1
C C10 0.0799(7) 0.4315(9) 0.3466(8) 0.146(5) Uani d 1
H H10A 0.0541 0.4565 0.4006 0.219 Uiso calc 1
H H10B 0.0563 0.3551 0.3271 0.219 Uiso calc 1
H H10C 0.0698 0.4922 0.3014 0.219 Uiso calc 1
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Cd1 O2 . 2_656 99.86(18)
O2 Cd1 N1 . . 88.81(13)
O2 Cd1 N1 2_656 . 163.16(12)
O2 Cd1 N1 . 2_656 163.16(12)
O2 Cd1 N1 2_656 2_656 88.81(13)
O2 Cd1 N3 . 2_656 96.42(12)
O2 Cd1 N3 . . 97.07(12)
O2 Cd1 N3 2_656 . 96.42(12)
O2 Cd1 N3 2_656 2_656 97.07(12)
N1 Cd1 N1 2_656 . 86.69(19)
N3 Cd1 N1 . . 68.01(13)
N3 Cd1 N1 . 2_656 96.27(13)
N3 Cd1 N1 2_656 2_656 68.01(13)
N3 Cd1 N1 2_656 . 96.27(13)
N3 Cd1 N3 2_656 . 159.0(2)
N3 O1 H1 . . 106(4)
C7 O2 Cd1 . . 129.4(3)
C1 N1 Cd1 . . 124.4(3)
C1 N1 C5 . . 119.2(4)
C5 N1 Cd1 . . 116.4(3)
H2A N2 H2B . . 119(5)
C6 N2 H2A . . 120(4)
C6 N2 H2B . . 111(4)
O1 N3 Cd1 . . 124.9(3)
C6 N3 Cd1 . . 122.3(3)
C6 N3 O1 . . 112.6(3)
N1 C1 H1A . . 118.5
N1 C1 C2 . . 123.1(4)
C2 C1 H1A . . 118.5
C1 C2 H2 . . 120.7
C1 C2 C3 . . 118.7(5)
C3 C2 H2 . . 120.7
C2 C3 H3 . . 120.5
C2 C3 C4 . . 118.9(5)
C4 C3 H3 . . 120.5
C3 C4 H4 . . 120.4
C3 C4 C5 . . 119.3(4)
C5 C4 H4 . . 120.4
N1 C5 C4 . . 120.8(4)
N1 C5 C6 . . 117.0(4)
C4 C5 C6 . . 122.2(4)
N2 C6 C5 . . 120.5(4)
N3 C6 N2 . . 123.3(4)
N3 C6 C5 . . 116.1(4)
O2 C7 C8 . . 116.7(4)
O3 C7 O2 . . 124.9(5)
O3 C7 C8 . . 118.3(5)
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8B . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C9 O4 H4A . . 116(6)
O4 C9 H9A . . 108.3
O4 C9 H9B . . 108.3
O4 C9 C10 . . 115.9(9)
H9A C9 H9B . . 107.4
C10 C9 H9A . . 108.3
C10 C9 H9B . . 108.3
C9 C10 H10A . . 109.5
C9 C10 H10B . . 109.5
C9 C10 H10C . . 109.5
H10A C10 H10B . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O2 . 2.288(3) y
Cd1 O2 2_656 2.288(3) ?
Cd1 N1 . 2.413(4) y
Cd1 N1 2_656 2.413(4) ?
Cd1 N3 2_656 2.315(3) ?
Cd1 N3 . 2.315(3) y
O1 H1 . 0.846(10) ?
O1 N3 . 1.404(5) ?
O2 C7 . 1.254(6) ?
O3 C7 . 1.244(5) ?
N1 C1 . 1.328(6) ?
N1 C5 . 1.339(5) ?
N2 H2A . 0.851(10) ?
N2 H2B . 0.847(10) ?
N2 C6 . 1.355(6) ?
N3 C6 . 1.291(6) ?
C1 H1A . 0.9300 ?
C1 C2 . 1.368(7) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.376(8) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.381(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.394(6) ?
C5 C6 . 1.468(6) ?
C7 C8 . 1.498(7) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
O4 H4A . 0.851(10) ?
O4 C9 . 1.388(10) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.412(14) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O3 2_656 0.846(10) 1.86(4) 2.600(5) 145(6)
N2 H2A O2 5_666 0.851(10) 2.200(15) 3.040(5) 169(5)
N2 H2B O4 . 0.847(10) 2.45(4) 3.113(6) 136(5)
O4 H4A O3 8_465 0.851(10) 2.09(3) 2.903(5) 161(8)
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_site_symmetry_1
_geom_torsion
Cd1 O2 C7 O3 . 17.9(8)
Cd1 O2 C7 C8 . -164.0(4)
Cd1 N1 C1 C2 . -177.2(4)
Cd1 N1 C5 C4 . 176.5(3)
Cd1 N1 C5 C6 . -4.1(5)
Cd1 N3 C6 N2 . -177.2(3)
Cd1 N3 C6 C5 . 3.0(5)
O1 N3 C6 N2 . -1.7(6)
O1 N3 C6 C5 . 178.5(3)
O2 Cd1 O2 C7 2_656 59.4(4)
O2 Cd1 N1 C1 2_656 -155.5(4)
O2 Cd1 N1 C1 . 83.0(4)
O2 Cd1 N1 C5 . -94.2(3)
O2 Cd1 N1 C5 2_656 27.3(6)
O2 Cd1 N3 O1 2_656 8.1(4)
O2 Cd1 N3 O1 . -92.8(3)
O2 Cd1 N3 C6 2_656 -177.1(4)
O2 Cd1 N3 C6 . 82.1(4)
N1 Cd1 O2 C7 . -135.1(4)
N1 Cd1 O2 C7 2_656 -60.6(6)
N1 Cd1 N1 C1 2_656 -80.8(4)
N1 Cd1 N1 C5 2_656 102.1(3)
N1 Cd1 N3 O1 2_656 97.6(3)
N1 Cd1 N3 O1 . -178.6(4)
N1 Cd1 N3 C6 . -3.7(3)
N1 Cd1 N3 C6 2_656 -87.6(4)
N1 C1 C2 C3 . 1.3(9)
N1 C5 C6 N2 . -178.9(4)
N1 C5 C6 N3 . 0.9(6)
N3 Cd1 O2 C7 . 157.2(4)
N3 Cd1 O2 C7 2_656 -38.9(4)
N3 Cd1 N1 C1 2_656 -13.3(4)
N3 Cd1 N1 C1 . -178.9(4)
N3 Cd1 N1 C5 2_656 169.5(3)
N3 Cd1 N1 C5 . 3.9(3)
N3 Cd1 N3 O1 2_656 137.7(3)
N3 Cd1 N3 C6 2_656 -47.4(3)
C1 N1 C5 C4 . -0.8(7)
C1 N1 C5 C6 . 178.6(4)
C1 C2 C3 C4 . -1.7(9)
C2 C3 C4 C5 . 0.9(8)
C3 C4 C5 N1 . 0.4(7)
C3 C4 C5 C6 . -179.0(4)
C4 C5 C6 N2 . 0.5(6)
C4 C5 C6 N3 . -179.7(4)
C5 N1 C1 C2 . -0.1(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139086901
