Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-κ<i>N</i>^3^)nickel(II) pentahydrate
Song, Wen-Dong; Wang, Hao; Qin, Pei-Wen; Li, Shi-Jie; Hu, Shi-Wei; Acta Crystallographica Section E 65 (2009) m672–; doi:10.1107/S1600536809018704

data_2222194
_publ_section_title
;
 Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-\k<i>N</i>^3^)nickel(II)
 pentahydrate
;
_journal_coeditor_code           ZL2208
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m672
_journal_paper_doi               10.1107/S1600536809018704
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C9 H4 N2 O4) (H2 O)5] , 5H2 O'
_chemical_formula_moiety         'C9 H14 N2 Ni O9 , 5H2 O'
_chemical_formula_sum            'C9 H24 N2 Ni O14'
_chemical_formula_weight         443.01
_chemical_name_systematic
;
Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-\k<i>N</i>^3^)nickel(II)
pentahydrate
;
_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           SHELXL97
_cell_angle_alpha                78.29(3)
_cell_angle_beta                 78.65(3)
_cell_angle_gamma                74.92(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8436(14)
_cell_length_b                   11.434(2)
_cell_length_c                   12.344(3)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     902.6(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7176
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0905P)^2^+1.2897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                2851
_reflns_number_total             3228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2208.cif
_cod_data_source_block           I
_cod_original_cell_volume        902.6(3)
_cod_database_code               2222194
_cod_database_fobs_code          2222194