{2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}nickel(II)
Kargar, Hadi; Kia, Reza; Moghadam, Majid; Froozandeh, Fatemeh; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 67 (2011) m1173–; doi:10.1107/S1600536811029813

data_2231694
_publ_section_title
;
 {2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}nickel(II)
;
_journal_coeditor_code           SU2297
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1173
_journal_paper_doi               10.1107/S1600536811029813
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C31 H28 N2 O2)]'
_chemical_formula_moiety         'C31 H28 N2 Ni O2'
_chemical_formula_sum            'C31 H28 N2 Ni O2'
_chemical_formula_weight         519.26
_chemical_name_systematic
{2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]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                 124.319(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.722(3)
_cell_length_b                   9.4716(6)
_cell_length_c                   26.961(4)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      2.92
_cell_volume                     5003.2(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Stoe IPDS 2T image-plate'
_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  0.1173
_diffrn_reflns_av_sigmaI/netI    0.3985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.614
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.614
_refine_ls_R_factor_all          0.2240
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2512
_reflns_number_total             8608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2297.cif
_cod_data_source_block           I
_cod_original_cell_volume        5003.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231694
_cod_database_fobs_code          2231694