Bis{2-[imino(phenyl)methyl]-5-methoxyphenolato-κ^2^<i>N</i>,<i>O</i>^1^}nickel(II)
Xiao, Yu; Li, Zhong-Qiu; Peng, Xue Yan; Acta Crystallographica Section E 68 (2012) m1387–; doi:10.1107/S1600536812043061

data_2236467
_publ_section_title
;
 Bis{2-[imino(phenyl)methyl]-5-methoxyphenolato-\k^2^<i>N</i>,<i>O</i>^1^}nickel(II)
;
_journal_coeditor_code           LH5543
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1387
_journal_paper_doi               10.1107/S1600536812043061
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C14 H12 N O2)2]'
_chemical_formula_moiety         'C28 H24 N2 Ni O4'
_chemical_formula_sum            'C28 H24 N2 Ni O4'
_chemical_formula_weight         511.20
_chemical_name_systematic
;
Bis{2-[imino(phenyl)methyl]-5-methoxyphenolato-
\k^2^<i>N</i>,<i>O</i>^1^}nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.882(2)
_cell_length_b                   5.4983(10)
_cell_length_c                   17.494(3)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.04
_cell_volume                     1142.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5526
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0308P)^2^+0.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1680
_reflns_number_total             2010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5543.cif
_cod_data_source_block           I
_cod_original_cell_volume        1142.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236467
_cod_database_fobs_code          2236467