Facile in situ copper(II) mediated C-S bond activation transforming dithiocarbimate to carbamate and thiocarbamate generating Cu(II) and Cu(I) complexes.
Diwan, Kiran; Singh, Bandana; Singh, Santosh K.; Drew, Michael G. B.; Singh, Nanhai; Dalton transactions (Cambridge, England : 2003) 41 (2012) 367–369; doi:10.1039/c1dt11622c

data_7017893
_publ_section_title
;
 Facile in situ copper(II) mediated C-S bond activation transforming
 dithiocarbimate to carbamate and thiocarbamate generating Cu(II) and
 Cu(I) complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              367
_journal_page_last               369
_journal_paper_doi               10.1039/c1dt11622c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C45 H40 Cu N O3 P2 S2'
_chemical_formula_weight         832.38
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.287(7)
_cell_angle_beta                 107.473(8)
_cell_angle_gamma                116.536(9)
_cell_formula_units_Z            2
_cell_length_a                   13.1335(11)
_cell_length_b                   13.5099(12)
_cell_length_c                   14.0175(13)
_cell_measurement_reflns_used    17347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.97
_cell_volume                     2086.4(4)
_computing_cell_refinement       'Crystalis Oxford Diffraction'
_computing_data_collection       'Crystalis Oxford Diffraction'
_computing_data_reduction        'Crystalis Oxford Diffraction'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Oxford Diffraction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17347
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

_refine_ls_weighting_details

w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                5493
_reflns_number_total             8957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11622c.txt
_cod_data_source_block           Complex3
_cod_original_cell_volume        2086.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017893