CuI Thiolate Reactivity with Dioxygen: The Formation of CuII Sulfinate and CuII Sulfonate Species via a CuII Thiolate Intermediate
Erica C.M. Ording-Wenker; Maxime A. Siegler; Martin Lutz; Elisabeth Bouwman; Inorganic Chemistry 52 (2013) 13113–13122; doi:10.1021/ic402001t

data_4336732
_publ_section_title
;
 CuI Thiolate Reactivity with Dioxygen: The Formation of CuII Sulfinate
 and CuII Sulfonate Species via a CuII Thiolate Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13113
_journal_page_last               13122
_journal_paper_doi               10.1021/ic402001t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H92 Cu8 N18 O2 S4, 6(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C76 H98 Cl6 Cu8 N20 O26 S4'
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; 
 ? 
;
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_cell_angle_beta                 113.4265(15)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    110(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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'Goniometer KM4/Xcalibur, detector: Sapphire3'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0345
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_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_k_min       -45
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.40
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_platon_squeeze_details
;
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_refine_diff_density_max         0.867
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_refine_ls_number_reflns         19488
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_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+28.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                15932
_reflns_number_total             19488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402001t_si_001_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        22130.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336732