Bis[<i>N</i>-(2,6-dimethylphenyl)aminophenylglyoximato-κ^2^<i>N,N</i>']nickel(II) dimethyl sulfoxide solvate
Batı, Hümeyra; Zülfikaroğlu, Ayşin; Taş, Murat; Çalışkan, Nezihe; Soylu, Serkan; Andac, Omer; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) m1334–m1336; doi:10.1107/S1600536804020872

data_2204213
_publ_section_title
;Bis[<i>N</i>-(2,6-dimethylphenyl)aminophenylglyoximato-\k^2^<i>N,N</i>']nickel(II)
 dimethyl sulfoxide solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1334
_journal_page_last               m1336
_journal_paper_doi               10.1107/S1600536804020872
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C16 H16 N3 O2)2], C2 H6 O S'
_chemical_formula_moiety         'C32 H32 N6 Ni O4, C2 H6 O S'
_chemical_formula_sum            'C34 H38 N6 Ni O5 S'
_chemical_formula_weight         701.47
_chemical_name_common
;
Bis[N-(2,6-dimethylphenyl)aminophenylglyoximato-\k^2^N,N']nickel(II)
dimethyl sulfoxide solvate
;
_chemical_name_systematic
;
Bis[N-(2,6-dimethylphenyl)aminophenylglyoximato-\k^2^N,N']nickel(II)
dimethyl sulfoxide solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.654(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2381(11)
_cell_length_b                   7.8171(4)
_cell_length_c                   16.5034(14)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.45
_cell_volume                     1702.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0424P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2627
_reflns_number_total             4027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6405.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2204213
_cod_database_fobs_code          2204213