Aqua[2-(2-pyridylmethyliminomethyl)phenolato]nickel(II) nitrate monohydrate
Sheng, Ning; Acta Crystallographica Section E 65 (2009) m1348–; doi:10.1107/S1600536809037027

data_2223826
_publ_section_title
;
 Aqua[2-(2-pyridylmethyliminomethyl)phenolato]nickel(II) nitrate
 monohydrate
;
_journal_coeditor_code           HG2552
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1348
_journal_paper_doi               10.1107/S1600536809037027
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C13 H11 N2 O) (H2 O)] N O3, H2 O'
_chemical_formula_moiety         'C13 H13 N2 Ni O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C13 H15 N3 Ni O6'
_chemical_formula_weight         367.99
_chemical_name_systematic
;
Aqua[2-(2-pyridylmethyliminomethyl)phenolato]nickel(II) nitrate
monohydrate
;
_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                71.244(2)
_cell_angle_beta                 85.846(3)
_cell_angle_gamma                86.967(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7885(13)
_cell_length_b                   9.0155(15)
_cell_length_c                   11.3285(19)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.795
_cell_measurement_theta_min      2.535
_cell_volume                     750.9(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.8258
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_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^+0.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2179
_reflns_number_total             2610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2552.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2223826
_cod_database_fobs_code          2223826