Two Zn^II^ mononuclear coordination compounds with pyridinedicarboxylate and auxiliary <i>N</i>-(pyridin-4-ylmethylidene)hydroxylamine ligands
Coropceanu, Eduard B.; Dreab, Ana; Croitor, Lilia; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614023109

data_2019727
_publ_section_title
;
 Two Zn^II^ mononuclear coordination compounds with pyridinedicarboxylate
 and auxiliary <i>N</i>-(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-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)bis[<i>N</i>-\
(pyridin-4-ylmethylidene)hydroxylamine-\k<i>N</i>^1^]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 <i>et al.</i>,  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/[\s^2^(Fo^2^)+(0.0430P)^2^+0.5499P] where P=(Fo^2^+2Fc^2^)/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>2\s(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