Two isomorphous transition metal complexes displaying a coordinated tetrathionate unit: bis(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(tetrathionato-κ^2^<i>S</i>,<i>S</i>')cadmium(II) dimethylformamide disolvate and the zinc(II) analogue
Harvey, Miguel Angel; Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 745–749; doi:10.1107/S0108270113016521

data_2019037
_publ_section_title
;
 Two isomorphous transition metal complexes displaying a coordinated
 tetrathionate unit:
 bis(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(tetrathionato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)
 dimethylformamide disolvate and the zinc(II) analogue
;
_journal_coeditor_code           FN3139
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              745
_journal_page_last               749
_journal_paper_doi               10.1107/S0108270113016521
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (S4 O6) (C12 H12 N2)2] , 2C3 H7 NO'
_chemical_formula_moiety         'C24 H24 N4 O6 S4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H38 N6 O8 S4 Zn'
_chemical_formula_weight         804.27
_chemical_name_systematic
'Bis(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(tetrathionato-\k^2^<i>S</i>,<i>S</i>')cadmium(II) dimethylformamide disolvate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.956(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8508(12)
_cell_length_b                   10.8334(8)
_cell_length_c                   16.9888(10)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      3.53
_cell_volume                     3650.6(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12111
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^ ] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2446
_reflns_number_total             3945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3139.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019037
_cod_database_fobs_code          2019037