Bis(dimethyl sulfoxide-κ<i>O</i>)bis(1-phenylbutane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Ernest Meštrović; Ivan Halasz; Dejan-Krešimir Bučar; Marijana Žgela; Acta Crystallographica Section E 60 (2004) m367–m369; doi:10.1107/S1600536804004854

data_2203505
_publ_section_title
;Bis(dimethyl
 sulfoxide-\k<i>O</i>)bis(1-phenylbutane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m367
_journal_page_last               m369
_journal_paper_doi               10.1107/S1600536804004854
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C10 H9 O2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C24 H30 Ni O6 S2'
_chemical_formula_sum            'C24 H30 Ni O6 S2'
_chemical_formula_weight         537.31
_chemical_name_systematic
;Bis(dimethyl
 sulfoxide-\kO)bis(1-phenylbutane-1,3-dionate-\k^2^O,O')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 92.026(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3772(17)
_cell_length_b                   13.453(2)
_cell_length_c                   12.085(2)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.1
_cell_volume                     1198.6(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PARST97 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32533
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3 frames'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0219P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2561
_reflns_number_total             3516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6011.cif
_cod_data_source_block           I
_cod_original_cell_volume        1198.7(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2203505
_cod_database_fobs_code          2203505