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_2019726
_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          '(C6 H7 N2 O)2 [Zn (C7 H3 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H24 N6 O12 Zn'
_chemical_formula_sum            'C26 H24 N6 O12 Zn'
_chemical_formula_weight         677.88
_chemical_name_common
;
4-[(Hydroxyimino)methyl]pyridinium
diaquabis[pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^]zinc(II)
;
_chemical_name_systematic
;
Bis{4-[(hydroxyimino)methyl]pyridinium}
diaquabis[pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^]zincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.823(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2649(3)
_cell_length_b                   10.6796(3)
_cell_length_c                   17.4288(5)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0576
_cell_measurement_theta_min      3.0239
_cell_volume                     1342.66(8)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0460P)^2^+0.3978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2009
_reflns_number_total             2375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3027sup1.cif
_cod_data_source_block           cl_2372
_cod_original_sg_symbol_H-M      'P2 1/c'
_cod_database_code               2019726
_cod_database_fobs_code          2019726