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_4336734
_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         'C32 H36 Cu2 F6 N6 O10 S4'
_chemical_formula_sum            'C32 H36 Cu2 F6 N6 O10 S4'
_chemical_formula_weight         1033.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.346(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3137(3)
_cell_length_b                   12.4946(4)
_cell_length_c                   16.8065(5)
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.03
_cell_volume                     1923.99(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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            blue-green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       lath
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+4.7740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2833
_reflns_number_total             3378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402001t_si_001_3.cif
_cod_data_source_block           4b
_cod_original_cell_volume        1923.99(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336734