Hexakis(dimethyl sulfoxide-κ<i>O</i>)nickel(II) bis(2,2-dicyanoethene-1,1-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
Niu, Meiju; Fan, Shumei; Liu, Guihua; Acta Crystallographica Section E 68 (2012) m67–; doi:10.1107/S1600536811053827

data_2233307
_publ_section_title
;
 Hexakis(dimethyl sulfoxide-\k<i>O</i>)nickel(II)
 bis(2,2-dicyanoethene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           VM2141
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m67
_journal_paper_doi               10.1107/S1600536811053827
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H36 Ni O6 S6 2+, C8 N4 Ni S4 2-'
_chemical_formula_moiety         '[Ni (C2 H6 O1 S1)6] [Ni (C4 N2 S2)2]'
_chemical_formula_sum            'C20 H36 N4 Ni2 O6 S10'
_chemical_formula_weight         866.55
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\k<i>O</i>)nickel(II)
bis(2,2-dicyanoethene-1,1-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickelate(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                 102.466(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3368(10)
_cell_length_b                   12.6763(17)
_cell_length_c                   18.710(2)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.339
_cell_measurement_theta_min      2.5
_cell_volume                     1930.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9458
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0275P)^2^+1.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                2328
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2141.cif
_cod_data_source_block           I
_cod_original_cell_volume        1930.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233307
_cod_database_fobs_code          2233307