Bis[2-(1<i>H</i>-benzimidazol-2-yl)acetato-κ^2^<i>N</i>^3^,<i>O</i>]bis(ethanol-κ<i>O</i>)nickel(II)
Wang, Jun; Nie, Jian-Hua; Acta Crystallographica Section E 68 (2012) m1461–; doi:10.1107/S160053681204514X

data_2236842
_publ_section_title
;
 Bis[2-(1<i>H</i>-benzimidazol-2-yl)acetato-\k^2^<i>N</i>^3^,<i>O</i>]bis(ethanol-\k<i>O</i>)nickel(II)
;
_journal_coeditor_code           CV5355
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1461
_journal_paper_doi               10.1107/S160053681204514X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C9 H7 N2 O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C22 H26 N4 Ni O6'
_chemical_formula_sum            'C22 H26 N4 Ni O6'
_chemical_formula_weight         501.18
_chemical_name_systematic
;
Bis[2-(1<i>H</i>-benzimidazol-2-yl)acetato-
\k^2^<i>N</i>^3^,<i>O</i>]bis(ethanol-\k<i>O</i>)nickel(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.956(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.441(5)
_cell_length_b                   9.639(4)
_cell_length_c                   11.480(5)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.77
_cell_volume                     1141.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(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       'phi and 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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                1411
_reflns_number_total             2231
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5355.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236842
_cod_database_fobs_code          2236842