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_2019036
_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          '[Cd (S4 O6) (C12 H12 N2)2] , 2C3 H7 NO'
_chemical_formula_moiety         'C24 H24 Cd N4 O6 S4, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H38 Cd N6 O8 S4'
_chemical_formula_weight         851.30
_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                 108.187(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7076(7)
_cell_length_b                   10.7885(3)
_cell_length_c                   17.5044(5)
_cell_measurement_reflns_used    2418
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      3.71
_cell_volume                     3715.2(2)
_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 0.997
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9819
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0290
_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 = [exp(1.20(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0331P)^2^]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2693
_reflns_number_total             3844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019036
_cod_database_fobs_code          2019036