Autoxidation of thiol-containing amino acid to its disulfide derivative that links two copper(II) centers: the important role of auxiliary ligand.
Seko, Hiroyuki; Tsuge, Kiyoshi; Igashira-Kamiyama, Asako; Kawamoto, Tatsuya; Konno, Takumi; Chemical communications (Cambridge, England) 46 (2010) 1962–1964; doi:10.1039/b913989c

data_7105284
_publ_section_title
;
 Autoxidation of thiol-containing amino acid to its disulfide
 derivative that links two copper(II) centers: the important role of
 auxiliary ligand.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1962
_journal_page_last               1964
_journal_paper_doi               10.1039/b913989c
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C26 H27.5 Cl2 Cu2 N6 O12.75 S2'
_chemical_formula_weight         890.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.466(3)
_cell_angle_beta                 100.634(4)
_cell_angle_gamma                99.365(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2122(16)
_cell_length_b                   10.0610(17)
_cell_length_c                   19.077(3)
_cell_measurement_reflns_used    7280
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1691.2(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16722
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12563
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.3127
_reflns_number_gt                5148
_reflns_number_total             12563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913989c.txt
_cod_data_source_block           '_Cu-bpy-cystine'
_cod_original_formula_sum        'C26 H27.50 Cl2 Cu2 N6 O12.75 S2'
_cod_database_code               7105284