Diaquabis{2-[2-(isopropylammonio)ethyliminomethyl]-6-methoxyphenolato}nickel(II) dinitrate dihydrate
Ying-Zhen Wang; Lan-Lan Li; Yong-Qing Su; Cong Li; Acta Crystallographica Section E 63 (2007) m2945–m2946; doi:10.1107/S1600536807055092

data_2216713
_publ_section_title
;Diaquabis{2-[2-(isopropylammonio)ethyliminomethyl]-6-methoxyphenolato}nickel(II)
 dinitrate dihydrate
;
_journal_coeditor_code           PK2060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2945
_journal_page_last               m2946
_journal_paper_doi               10.1107/S1600536807055092
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C13 H20 N2 O2)2 (H2 O)2] (N O3)2 , 2H2 O'
_chemical_formula_moiety         'C26 H44 N4 Ni O6 2+ , 2N O3 - , 2H2 O'
_chemical_formula_sum            'C26 H48 N6 Ni O14'
_chemical_formula_weight         727.39
_chemical_name_systematic
;Diaquabis{2-[2-(isopropylammonio)ethyliminomethyl]-6-methoxyphenolato}nickel(II)
dinitrate
 dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.101(4)
_cell_length_b                   10.369(3)
_cell_length_c                   23.627(6)
_cell_measurement_reflns_used    5968
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.4
_cell_volume                     3454.6(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27825
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0472P)^2^+1.9738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3000
_reflns_number_total             3967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2060.cif
_cod_data_source_block           I
_cod_original_cell_volume        3454.7(17)
_cod_database_code               2216713
_cod_database_fobs_code          2216713