Diaquabis[3-(hydroxyimino)butanoato]nickel(II)
Dudarenko, Nikolay M.; Kalibabchuk, Valentina A.; Malysheva, Maria L.; Iskenderov, Turganbay S.; Gumienna-Kontecka, Elżbieta; Acta Crystallographica Section E 66 (2010) m277–m278; doi:10.1107/S1600536810004605

data_2225302
_publ_section_title
;
 Diaquabis[3-(hydroxyimino)butanoato]nickel(II)
;
_journal_coeditor_code           JH2130
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m277
_journal_page_last               m278
_journal_paper_doi               10.1107/S1600536810004605
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C4 H6 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H16 N2 Ni O8'
_chemical_formula_sum            'C8 H16 N2 Ni O8'
_chemical_formula_weight         326.94
_chemical_name_systematic
;
Diaquabis[3-(hydroxyimino)butanoato]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.557(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6071(9)
_cell_length_b                   7.1721(7)
_cell_length_c                   9.6805(9)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.60
_cell_volume                     635.94(11)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_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    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.526
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.40
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.7962
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2001)'
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                1286
_reflns_number_total             1626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2130.cif
_cod_data_source_block           I
_cod_original_cell_volume        635.94(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225302
_cod_database_fobs_code          2225302