{6,6'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz; Sahraei, Atefeh; Acta Crystallographica Section E 66 (2010) m1246–; doi:10.1107/S1600536810035890

data_2228015
_publ_section_title
;
 {6,6'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
;
_journal_coeditor_code           SU2210
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1246
_journal_paper_doi               10.1107/S1600536810035890
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C24 H22 N2 O4)]'
_chemical_formula_moiety         'C24 H22 N2 Ni O4'
_chemical_formula_sum            'C24 H22 N2 Ni O4'
_chemical_formula_weight         461.15
_chemical_name_systematic
{6,6'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}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                 101.730(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8057(6)
_cell_length_b                   12.6514(5)
_cell_length_c                   13.0263(6)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.45
_cell_volume                     2066.32(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36150
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0484P)^2^+1.1318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3179
_reflns_number_total             5146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228015
_cod_database_fobs_code          2228015