<i>catena</i>-Poly[[[diaquadiformatonickel(II)]-μ-1,4-bis(1<i>H</i>-benzimidazol-1-yl)benzene] dihydrate]
Li, Hui; Sun, Hong; Chai, Xiaochuan; Yao, Chenzhong; Acta Crystallographica Section E 68 (2012) m216–; doi:10.1107/S160053681200284X

data_2233487
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquadiformatonickel(II)]-\m-1,4-bis(1<i>H</i>-benzimidazol-1-yl)benzene]
 dihydrate]
;
_journal_coeditor_code           HB6604
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m216
_journal_paper_doi               10.1107/S160053681200284X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C H O2)2 (C20 H14 N4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C22 H20 N4 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C22 H24 N4 Ni O8'
_chemical_formula_weight         531.16
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquadiformatonickel(II)]-\m-1,4-
bis(1<i>H</i>-benzimidazol-1-yl)benzene] dihydrate]
;
_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                78.46(3)
_cell_angle_beta                 77.79(3)
_cell_angle_gamma                67.86(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4431(15)
_cell_length_b                   9.0895(18)
_cell_length_c                   9.3863(19)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.17
_cell_volume                     569.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5022
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0208P)^2^+0.3422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1874
_reflns_number_total             2000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6604.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2233487
_cod_database_fobs_code          2233487