Copper(II)-Catalyzed Disulfide Scission-Stepwise Aerobic Oxidative Cleavage to Sulfinate and Sulfonate and Reductive Anaerobic Cleavage to Thiols.
Lumb, Isha; Hundal, Maninder Singh; Hundal, Geeta; Inorganic chemistry 53 (2014) 7770–7779; doi:10.1021/ic501141m

data_4340300
_publ_section_title
;
 Copper(II)-Catalyzed Disulfide Scission-Stepwise Aerobic Oxidative
 Cleavage to Sulfinate and Sulfonate and Reductive Anaerobic Cleavage to
 Thiols.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7770
_journal_page_last               7779
_journal_paper_doi               10.1021/ic501141m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 N4 O6 S2'
_chemical_formula_sum            'C24 H18 N4 O6 S2'
_chemical_formula_weight         522.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_formula_units_Z            2
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.25
_cell_volume                     1097.02(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SIR-92 (Altomare et. al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.969
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16358
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.639
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.745
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_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             540
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_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -0.992
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_refine_ls_extinction_coef       0.073(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3856
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+1.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3130
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501141m_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4340297--4340301.cif.'
_cod_database_code               4340300
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.974