Thermodynamics of the Cu(II) μ-Thiolate and Cu(I) Disulfide Equilibrium: A Combined Experimental and Theoretical Study.
Ording-Wenker, Erica C M; van der Plas, Martijn; Siegler, Maxime A.; Bonnet, Sylvestre; Bickelhaupt, F. Matthias; Fonseca Guerra, Célia; Bouwman, Elisabeth; Inorganic chemistry 53 (2014) 8494–8504; doi:10.1021/ic501060w

data_4340657
_publ_section_title
;
 Thermodynamics of the Cu(II) \m-Thiolate and Cu(I) Disulfide Equilibrium:
 A Combined Experimental and Theoretical Study.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8494
_journal_page_last               8504
_journal_paper_doi               10.1021/ic501060w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H36 Cu2 N6 S2, 2(B F4)'
_chemical_formula_sum            'C30 H36 B2 Cu2 F8 N6 S2'
_chemical_formula_weight         845.47
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.331(2)
_cell_angle_beta                 97.1080(19)
_cell_angle_gamma                108.254(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8258(3)
_cell_length_b                   12.2570(3)
_cell_length_c                   13.6442(3)
_cell_measurement_reflns_used    17018
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.87
_cell_volume                     1700.06(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31708
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.689
_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            yellow-brown
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0362P)^2^+0.7846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                6797
_reflns_number_total             7816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic501060w_si_003.cif
_cod_data_source_block           '[CuI2(L4SSL4)](BF4)2'
_cod_depositor_comments
'Adding full bibliography for 4340656--4340658.cif.'
_cod_original_cell_volume        1700.05(7)
_cod_database_code               4340657