{5,5'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
Sahraei, Atefeh; Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 67 (2011) m82–m83; doi:10.1107/S1600536810051834

data_2228850
_publ_section_title
;
 {5,5'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
;
_journal_coeditor_code           PV2367
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m82
_journal_page_last               m83
_journal_paper_doi               10.1107/S1600536810051834
_journal_volume                  67
_journal_year                    2011
_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_common
;
{4,4'-Dimethoxy-2,2'-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne)]
diphenolato}nickel(II)
;
_chemical_name_systematic
;
{5,5'-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 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.261(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3244(10)
_cell_length_b                   16.5528(19)
_cell_length_c                   12.1622(11)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.45
_cell_volume                     2094.5(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II Image Plate diffractometer'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13361
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3241
_reflns_number_total             4799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2367.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228850
_cod_database_fobs_code          2228850