Bis[2-(2-hydroxybenzoylhydrazono)propionato]nickel(II) trihydrate
Wei-Ping Wu; Feng-Chun Zeng; Acta Crystallographica Section E 63 (2007) m2664–m2664; doi:10.1107/S1600536807048027

data_2215875
_publ_section_title
;
 Bis[2-(2-hydroxybenzoylhydrazono)propionato]nickel(II) trihydrate
;
_journal_coeditor_code           DN2235
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2664
_journal_page_last               m2664
_journal_paper_doi               10.1107/S1600536807048027
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C10 H9 N2 O4)2], 3H2 O'
_chemical_formula_moiety         'C20 H18 N4 Ni O8, 3(H2 O)'
_chemical_formula_sum            'C20 H24 N4 Ni O11'
_chemical_formula_weight         555.14
_chemical_name_systematic
;
Bis[2-(2-hydroxybenzoylhydrazono)propionato]nickel(II) trihydrate
;
_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                86.447(2)
_cell_angle_beta                 81.805(2)
_cell_angle_gamma                79.847(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3787(12)
_cell_length_b                   10.7935(14)
_cell_length_c                   11.8795(15)
_cell_measurement_reflns_used    4104
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.92
_cell_volume                     1170.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5974
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.9257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3173
_reflns_number_total             4271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2235.cif
_cod_data_source_block           I
_cod_database_code               2215875
_cod_database_fobs_code          2215875