Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-κ^2^<i>N</i>,<i>O</i>}nickel(II)
Wang, Quanbo; Jiang, Jianzhuang; Zhu, Peihua; Acta Crystallographica Section E 67 (2011) m470–; doi:10.1107/S1600536811010087

data_2229752
_publ_section_title
;
 Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-\k^2^<i>N</i>,<i>O</i>}nickel(II)
;
_journal_coeditor_code           LH5218
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m470
_journal_paper_doi               10.1107/S1600536811010087
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C18 H14 N O)2]'
_chemical_formula_moiety         'C36 H28 N2 Ni O2'
_chemical_formula_sum            'C36 H28 N2 Ni O2'
_chemical_formula_weight         579.31
_chemical_name_systematic
;
Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-
\k^2^<i>N</i>,<i>O</i>}nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.057(4)
_cell_angle_beta                 96.327(4)
_cell_angle_gamma                103.488(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1159(4)
_cell_length_b                   9.9950(5)
_cell_length_c                   10.5803(5)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7557
_cell_measurement_theta_min      3.1849
_cell_volume                     702.21(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6948
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.84809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2438
_reflns_number_total             2753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5218.cif
_cod_data_source_block           I
_cod_original_cell_volume        702.21(6)
_cod_database_code               2229752
_cod_database_fobs_code          2229752