A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes.
Gennari, Marcello; Pécaut, Jacques; Collomb, Marie-Noëlle; Duboc, Carole; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3130–3133; doi:10.1039/c2dt12355j

data_7018267
_publ_section_title
;
 A copper thiolate centre for electron transfer: mononuclear vs. dinuclear
 complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3130
_journal_page_last               3133
_journal_paper_doi               10.1039/c2dt12355j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C86 H80 Cu2 K2 N4 O2.5 S4'
_chemical_formula_weight         1543.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.330(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7411(4)
_cell_length_b                   14.8294(4)
_cell_length_c                   32.7134(13)
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9223
_cell_measurement_theta_min      3.3923
_cell_volume                     7634.3(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
1 omega -13.00 87.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 17.1550 77.0000 -30.0000 100

2 omega -13.00 87.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 17.1550 77.0000 90.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.2210
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29519
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15396
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                6479
_reflns_number_total             15396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12355j.txt
_cod_data_source_block           mg190
_cod_original_cell_volume        7634.2(4)
_cod_original_formula_sum        'C86 H80 Cu2 K2 N4 O2.50 S4'
_cod_database_code               7018267