Bis{1-[3-(diethylammonio)propyliminomethyl]naphthalen-2-olato}nickel(II) dinitrate
Ji, Xiao-Hui; Lu, Jiu-Fu; Acta Crystallographica Section E 66 (2010) m883–m884; doi:10.1107/S1600536810025663

data_2227079
_publ_section_title
;
 Bis{1-[3-(diethylammonio)propyliminomethyl]naphthalen-2-olato}nickel(II)
 dinitrate
;
_journal_coeditor_code           SJ5031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_page_last               m884
_journal_paper_doi               10.1107/S1600536810025663
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C18 H24 N2 O)2] (N O3)2'
_chemical_formula_moiety         'C36 H48 N4 Ni O2 2+, 2(N1 O3 -)'
_chemical_formula_sum            'C36 H48 N6 Ni O8'
_chemical_formula_weight         751.51
_chemical_name_systematic
;
Bis{1-[3-(diethylammonio)propyliminomethyl]naphthalen-2-olato}nickel(II)
dinitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.096(2)
_cell_length_b                   12.773(3)
_cell_length_c                   12.743(3)
_cell_measurement_reflns_used    1931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1720.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14203
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max_lt       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^)+(0.1045P)^2^+2.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                2616
_reflns_number_total             3689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1720.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227079
_cod_database_fobs_code          2227079