Metal mediated C-S rupture of heterocyclic thioamides: in situ generation of 2,2'-thio-di-2-imidazoline, 1,1'-dimethyl-2,2'-di-imidazolylsulfide, SO4(2-) and their variable coordination to Cu(II).
Lobana, Tarlok S.; Sultana, Razia; Hundal, Geeta; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7870–7872; doi:10.1039/c0dt00252f

data_7026174
_publ_section_title
;
 Metal mediated C-S rupture of heterocyclic thioamides: in situ generation
 of 2,2'-thio-di-2-imidazoline, 1,1'-dimethyl-2,2'-di-imidazolylsulfide,
 SO4(2-) and their variable coordination to Cu(II).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7870
_journal_page_last               7872
_journal_paper_doi               10.1039/c0dt00252f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C6 H12 Cu N4 O5 S2'
_chemical_formula_sum            'C6 H12 Cu N4 O5 S2'
_chemical_formula_weight         347.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 98.490(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.561(5)
_cell_length_b                   7.851(5)
_cell_length_c                   15.768(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1170.6(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'SHELXTL-PC (Sheldrick, 1993)'
_computing_molecular_graphics
'ORTEP,Mercury(Farrugia,1997;Bruno et.al.,2002)'
_computing_publication_material  'WINGX,(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altamore et. al., 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2316
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scans, North et al., 1968'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1720
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00252f.txt
_cod_data_source_block           '[Cu{?2-N,N-(N2C3H5)2S}(m-O,OSO2)(?1-OH2)]n'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026174