Hexaaquanickel(II) tetraaquabis(μ-pyridine-2,6-dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate
Safaei-Ghomi, Javad; Motieiyan, Elham; Manteghi, Faranak; Ghadermazi, Mohammad; Aghabozorg, Hossein; Acta Crystallographica Section E 66 (2010) m1016–m1017; doi:10.1107/S1600536810028977

data_2226866
_publ_section_title
;
 Hexaaquanickel(II)
 tetraaquabis(\m-pyridine-2,6-dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II)
 octahydrate
;
_journal_coeditor_code           GK2279
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1016
_journal_page_last               m1017
_journal_paper_doi               10.1107/S1600536810028977
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (H2 O1)6] [Ni3 (C7 H3 N1 O4)4 (H2 O1)4], 8H2 O'
_chemical_formula_moiety         'H12 Ni O6 2+, C28 H20 N4 Ni3 O20 2-, 8(H2 O)'
_chemical_formula_sum            'C28 H48 N4 Ni4 O34'
_chemical_formula_weight         1219.54
_chemical_name_systematic
;
Hexaaquanickel(II) tetraaquabis(\m-pyridine-2,6-
dicarboxylato)bis(pyridine-2,6-dicarboxylato)trinickelate(II) octahydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.4561(5)
_cell_length_b                   12.7587(3)
_cell_length_c                   8.8582(2)
_cell_measurement_reflns_used    8450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.93
_cell_measurement_theta_min      2.56
_cell_volume                     2294.98(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27378
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                4899
_reflns_number_total             6068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2279.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226866
_cod_database_fobs_code          2226866