Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) dinitrate tetrahydrate
Tabatabaee, Masoumeh; Zaji, Nikoo; Parvez, Masood; Acta Crystallographica Section E 67 (2011) m1794–m1795; doi:10.1107/S160053681104880X

data_2232773
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II) dinitrate
 tetrahydrate
;
_journal_coeditor_code           HY2480
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1794
_journal_page_last               m1795
_journal_paper_doi               10.1107/S160053681104880X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C12 H8 N2)3] (N O3)2, 4H2 O'
_chemical_formula_moiety         'C36 H24 N6 Ni 2+, 2(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C36 H32 N8 Ni O10'
_chemical_formula_weight         795.41
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II) dinitrate
tetrahydrate
;
_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
_cell_angle_alpha                82.688(2)
_cell_angle_beta                 72.147(2)
_cell_angle_gamma                67.402(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0463(6)
_cell_length_b                   13.1785(5)
_cell_length_c                   13.4093(4)
_cell_measurement_reflns_used    8521
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2025.85(14)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The asymmetric unit of the title compound contains nine water molecules,
five of which were disordered and were therefore, removed by the
command SQUEEZE in PLATON (Spek, 2009).
;
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0795P)^2^+1.9793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                5845
_reflns_number_total             7100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2480.cif
_cod_data_source_block           I
_cod_database_code               2232773
_cod_database_fobs_code          2232773