#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/97/2019727.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_2019727
loop_
_publ_author_name
'Coropceanu, Eduard B.'
'Dreab, Ana'
'Croitor, Lilia'
_publ_section_title
;
 Two ZnII mononuclear coordination compounds with pyridinedicarboxylate
 and auxiliary N-(pyridin-4-ylmethylidene)hydroxylamine ligands
;
_journal_coeditor_code           DT3027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614023109
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C7 H3 N O4) (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C19 H15 N5 O6 Zn'
_chemical_formula_sum            'C19 H15 N5 O6 Zn'
_chemical_formula_weight         474.73
_chemical_name_common
;
Di(4-pyridinealdoxime)[pyridine-2,6-dicarboxylato-k2O2,N,O6]-zinc(II)
;
_chemical_name_systematic
;
(Pyridine-2,6-dicarboxylato-κ³O²,N,O⁶)bis[N-\
(pyridin-4-ylmethylidene)hydroxylamine-κN¹]zinc(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7644(2)
_cell_length_b                   18.5124(5)
_cell_length_c                   15.3595(6)
_cell_measurement_reflns_used    1593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9941
_cell_measurement_theta_min      3.0053
_cell_volume                     1923.40(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with Eos detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4548
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.7326
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0320
_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)+(0.0430P)²+0.5499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1390
_reflns_number_total             1693
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dt3027sup1.cif
_cod_data_source_block           cl_2371
_cod_original_sg_symbol_H-M      ' P b c n'
_cod_database_code               2019727
_cod_database_fobs_code          2019727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn Zn1 0.0000 0.31494(2) 0.2500 0.04058(17) Uani d S 1 2
O O1 0.7094(3) 0.05551(11) -0.06470(13) 0.0628(6) Uani d . 1 1
H H1 0.8256 0.0627 -0.0771 0.094 Uiso calc R 1 1
O O2 0.2647(2) 0.34129(10) 0.32226(12) 0.0486(4) Uani d . 1 1
O O3 0.4386(3) 0.43657(12) 0.36843(14) 0.0694(6) Uani d . 1 1
N N1 0.1395(3) 0.24930(10) 0.16438(14) 0.0402(5) Uani d . 1 1
N N2 0.6391(3) 0.11239(12) -0.01473(14) 0.0460(5) Uani d . 1 1
N N3 0.0000 0.42277(15) 0.2500 0.0342(6) Uani d S 1 2
C C1 0.3293(3) 0.26191(13) 0.14281(17) 0.0460(7) Uani d . 1 1
H H1A 0.3909 0.3029 0.1650 0.055 Uiso calc R 1 1
C C2 0.4356(3) 0.21708(14) 0.08958(17) 0.0427(6) Uani d . 1 1
H H2 0.5652 0.2287 0.0750 0.051 Uiso calc R 1 1
C C3 0.3506(3) 0.15458(14) 0.05753(15) 0.0386(6) Uani d . 1 1
C C4 0.1531(3) 0.14219(14) 0.07819(18) 0.0467(7) Uani d . 1 1
H H4 0.0886 0.1016 0.0566 0.056 Uiso calc R 1 1
C C5 0.0544(4) 0.19001(14) 0.13039(19) 0.0472(7) Uani d . 1 1
H H5 -0.0778 0.1811 0.1430 0.057 Uiso calc R 1 1
C C6 0.4585(3) 0.10206(15) 0.00495(17) 0.0450(6) Uani d . 1 1
H H6 0.3946 0.0606 -0.0144 0.054 Uiso calc R 1 1
C C8 0.1482(3) 0.45774(13) 0.28816(15) 0.0375(6) Uani d . 1 1
C C9 0.1529(4) 0.53201(14) 0.28938(18) 0.0521(7) Uani d . 1 1
H H9 0.2563 0.5567 0.3160 0.062 Uiso calc R 1 1
C C10 0.0000 0.5690(2) 0.2500 0.0593(12) Uani d S 1 2
H H10 0.0000 0.6192 0.2500 0.071 Uiso calc SR 1 2
C C7 0.2989(3) 0.40795(15) 0.32989(16) 0.0441(6) Uani d . 1 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'
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'
Zn Zn 0.2839 1.4301 '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
N3 Zn1 N1 . . 126.90(5)
N3 Zn1 N1 . 3 126.90(5)
N1 Zn1 N1 . 3 106.21(11)
N3 Zn1 O2 . . 76.96(5)
N1 Zn1 O2 . . 94.75(7)
N1 Zn1 O2 3 . 100.84(7)
N3 Zn1 O2 . 3 76.96(5)
N1 Zn1 O2 . 3 100.84(7)
N1 Zn1 O2 3 3 94.75(7)
O2 Zn1 O2 . 3 153.93(10)
C7 O2 Zn1 . . 114.86(15)
C5 N1 C1 . . 117.0(2)
C5 N1 Zn1 . . 122.88(16)
C1 N1 Zn1 . . 120.03(16)
C6 N2 O1 . . 110.3(2)
C8 N3 C8 . 3 121.7(3)
C8 N3 Zn1 . . 119.15(14)
C8 N3 Zn1 3 . 119.15(14)
N1 C1 C2 . . 122.9(2)
C1 C2 C3 . . 120.1(2)
C2 C3 C4 . . 117.1(2)
C2 C3 C6 . . 123.1(2)
C4 C3 C6 . . 119.8(2)
C5 C4 C3 . . 119.7(2)
N1 C5 C4 . . 123.1(2)
N2 C6 C3 . . 120.8(2)
N3 C8 C9 . . 120.7(2)
N3 C8 C7 . . 113.4(2)
C9 C8 C7 . . 125.9(2)
C8 C9 C10 . . 118.2(3)
C9 C10 C9 3 . 120.6(4)
O3 C7 O2 . . 127.2(2)
O3 C7 C8 . . 117.2(2)
O2 C7 C8 . . 115.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 N3 . 1.996(3)
Zn1 N1 . 2.0239(19)
Zn1 N1 3 2.0239(19)
Zn1 O2 . 2.1623(16)
Zn1 O2 3 2.1623(16)
O1 N2 . 1.387(3)
O2 C7 . 1.261(3)
O3 C7 . 1.235(3)
N1 C5 . 1.345(3)
N1 C1 . 1.346(3)
N2 C6 . 1.272(3)
N3 C8 . 1.329(3)
N3 C8 3 1.329(3)
C1 C2 . 1.369(3)
C2 C3 . 1.383(3)
C3 C4 . 1.392(3)
C3 C6 . 1.459(3)
C4 C5 . 1.368(3)
C8 C9 . 1.375(4)
C8 C7 . 1.517(3)
C9 C10 . 1.379(3)
C10 C9 3 1.379(3)
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_654 0.82 1.80 2.597(2) 163.4
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307998
