Bis(di-2-pyridylmethanediol-κ^3^<i>N</i>,<i>O</i>,<i>N</i>')nickel(II) dibenzoate
Kim, Jin Hoon; Kim, Du-Hyun; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 66 (2010) m1281–m1282; doi:10.1107/S160053681003669X

data_2227384
_publ_section_title
;
 Bis(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')nickel(II)
 dibenzoate
;
_journal_coeditor_code           DN2601
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1281
_journal_page_last               m1282
_journal_paper_doi               10.1107/S160053681003669X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C11 H10 N2 O2)2] (C7 H5 O2)2'
_chemical_formula_moiety         'C22 H20 N4 Ni O4 2+, 2(C7 H5 O2 -)'
_chemical_formula_sum            'C36 H30 N4 Ni O8'
_chemical_formula_weight         705.35
_chemical_name_systematic
;
Bis(di-2-pyridylmethanediol-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')nickel(II)
dibenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 123.526(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.065(8)
_cell_length_b                   8.681(3)
_cell_length_c                   17.718(6)
_cell_measurement_reflns_used    526
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.75
_cell_measurement_theta_min      2.56
_cell_volume                     3085.6(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1328
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8329
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                1818
_reflns_number_total             3031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2601.cif
_cod_data_source_block           I
_cod_original_cell_volume        3085.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227384
_cod_database_fobs_code          2227384