Bis[2-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]nickel(II)
He, Hong-Shan; Acta Crystallographica Section E 62 (2006) m3537–m3538; doi:10.1107/S160053680604935X

data_2211648
_publ_section_title
Bis[2-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]nickel(II)
_journal_coeditor_code           WK2034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3537
_journal_page_last               m3538
_journal_paper_doi               10.1107/S160053680604935X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C9 H9 N2 O1)2]'
_chemical_formula_moiety         'C18 H18 N4 Ni O2'
_chemical_formula_sum            'C18 H18 N4 Ni O2'
_chemical_formula_weight         381.07
_chemical_name_systematic
;
Bis[2-(4,5-dihydro-1H-imidazol-2-yl)phenolate-\k^2^N,O]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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0502(16)
_cell_length_b                   5.5733(11)
_cell_length_c                   17.698(4)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.31
_cell_volume                     791.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 1K 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7742
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0481P)^2^+0.0978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1187
_reflns_number_total             1522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2034.cif
_cod_data_source_block           I
_cod_original_cell_volume        791.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211648
_cod_database_fobs_code          2211648