Bis{2-hydroxyimino-<i>N</i>'-[1-(2-pyridyl)ethylidene]propanohydrazidato}zinc(II) dihydrate
Moroz, Yurii S.; Znovjyak, Kateryna O; Golenya, Iryna O.; Pavlova, Svetlana V.; Haukka, Matti; Acta Crystallographica Section E 66 (2010) m242–m243; doi:10.1107/S1600536810003351

data_2225039
_publ_section_title
;Bis{2-hydroxyimino-<i>N</i>'-[1-(2-pyridyl)ethylidene]propanohydrazidato}zinc(II)
 dihydrate
;
_journal_coeditor_code           JH2129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_page_last               m243
_journal_paper_doi               10.1107/S1600536810003351
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C10 H11 N4 O2)2], 2H2 O'
_chemical_formula_moiety         'C20 H22 N8 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C20 H26 N8 O6 Zn'
_chemical_formula_weight         539.86
_chemical_name_systematic
;
Bis{2-hydroxyimino-<i>N</i>'-[1-(2-
pyridyl)ethylidene]propanohydrazidato}zinc(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.184(2)
_cell_angle_beta                 101.389(2)
_cell_angle_gamma                108.052(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3241(3)
_cell_length_b                   10.6299(4)
_cell_length_c                   13.9006(5)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1134.48(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0434
_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            21551
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Version 2008/1; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0417P)^2^+0.8841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4253
_reflns_number_total             5171
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2129.cif
_cod_data_source_block           I
_cod_database_code               2225039
_cod_database_fobs_code          2225039