Bis(μ-3-hydroxybenzoato)-κ^2^<i>O</i>^1^:<i>O</i>^3^;κ^2^<i>O</i>^3^:<i>O</i>^1^-bis[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(3-hydroxybenzoato-κ<i>O</i>)nickel(II)] bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)bis(3-hydroxybenzoato-κ<i>O</i>^1^)nickel(II) hexahydrate
Hong Shen; Jing-Jing Nie; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 64 (2008) m401–m402; doi:10.1107/S160053680800216X

data_2217600
_publ_section_title
;Bis(\m-3-hydroxybenzoato)-\k^2^<i>O</i>^1^:<i>O</i>^3^;\k^2^<i>O</i>^3^:<i>O</i>^1^-bis[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(3-hydroxybenzoato-\k<i>O</i>)nickel(II)]
 bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(3-hydroxybenzoato-\k<i>O</i>^1^)nickel(II)
 hexahydrate
;
_journal_coeditor_code           NG2421
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m401
_journal_page_last               m402
_journal_paper_doi               10.1107/S160053680800216X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni2 (C7 H5 O3)4 (C7 H6 N2)4] [Ni (C7 H5 O3)2 (C7 H6 N2)2], 6H2 O'
_chemical_formula_moiety         'C46 H44 N8 Ni2 O12, C28 H16 N4 Ni1 O6, 6H2 O'
_chemical_formula_sum            'C84 H78 N12 Ni3 O24'
_chemical_formula_weight         1815.65
_chemical_name_systematic
;
Bis(\m-3-hydroxybenzoato)-
\k^2^<i>O</i>^1^:<i>O</i>^3^;\k^2^<i>O</i>^3^:<i>O</i>^1^-bis[bis(1<i>H</i>-
benzimidazole-\k<i>N</i>^3^)(3-hydroxybenzoato-\k<i>O</i>)nickel(II)]
bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(3-hydroxybenzoato-
\k<i>O</i>^1^)nickel(II) hexahydrate
;
_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                100.05(2)
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                101.75(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9926(12)
_cell_length_b                   12.9504(15)
_cell_length_c                   17.069(2)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.2
_cell_volume                     2029.1(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0807P)^2^+0.2523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5818
_reflns_number_total             7894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2421.cif
_cod_data_source_block           I
_cod_database_code               2217600
_cod_database_fobs_code          2217600