Redetermination of bis(2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')nickel(II) as bis[2-(iminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>']nickel(II)
Bernès, Sylvain; Acta Crystallographica Section E 66 (2010) m100–; doi:10.1107/S160053680905483X

data_2224797
_publ_section_title
;
 Redetermination of
 bis(2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')nickel(II) as
 bis[2-(iminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>']nickel(II)
;
_journal_coeditor_code           WM2259
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_paper_doi               10.1107/S160053680905483X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C7 H6 N O)2]'
_chemical_formula_moiety         'C14 H12 N2 Ni O2'
_chemical_formula_sum            'C14 H12 N2 Ni O2'
_chemical_formula_weight         298.97
_chemical_name_systematic
;
bis[2-(iminomethyl)phenolato-\k^2^<i>N</i>,<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     'See text'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 95.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.934(3)
_cell_length_b                   5.8270(10)
_cell_length_c                   8.108(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6.5
_cell_volume                     608.1(2)
_computing_cell_refinement       'XSCANS (Siemens, 1990)'
_computing_data_collection       'XSCANS (Siemens, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1224
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0158P)^2^+1.3629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                856
_reflns_number_total             1224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224797
_cod_database_fobs_code          2224797