Diaquabis{2-hydroxy-5-[(pyridin-2-yl)methylideneamino]benzoato-κ^2^<i>N</i>,<i>N</i>'}nickel(II) dihydrate
Zha, Meiqin; Li, Xing; Bing, Yue; Luo, Zhengbing; Acta Crystallographica Section E 66 (2010) m1570–; doi:10.1107/S1600536810046118

data_2228400
_publ_section_title
;
 Diaquabis{2-hydroxy-5-[(pyridin-2-yl)methylideneamino]benzoato-\k^2^<i>N</i>,<i>N</i>'}nickel(II)
 dihydrate
;
_journal_coeditor_code           HY2372
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1570
_journal_paper_doi               10.1107/S1600536810046118
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C13 H9 N2 O3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C26 H22 N4 Ni O8, 2(H2 O)'
_chemical_formula_sum            'C26 H26 N4 Ni O10'
_chemical_formula_weight         613.22
_chemical_name_systematic
;
Diaquabis{2-hydroxy-5-[(pyridin-2-yl)methylideneamino]benzoato-
\k^2^<i>N</i>,<i>N</i>'}nickel(II) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7628(6)
_cell_length_b                   10.5672(3)
_cell_length_c                   15.6178(6)
_cell_measurement_reflns_used    14975
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.86
_cell_volume                     2601.44(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1599
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2372.cif
_cod_data_source_block           I
_cod_database_code               2228400
_cod_database_fobs_code          2228400