Aerobic oxidation of a disulfide to its sulfonate leading to supramolecular pyridine-2-sulfonato Cu(II) and Zn(II) complexes
Kimura, Kentaro; Kimura, Takahiro; Kinoshita, Isamu; Nakashima, Nobuaki; Kitano, Ken’ichi; Nishioka, Takanori; Isobe, Kiyoshi; Chemical Communications  (1999) 497–; doi:10.1039/a809513b

data_7110436
_publ_contact_author
;
    Isamu Kinoshita
Department of Molecular Materials Science, Graduate School of Science,
Osaka City University, Sugimoto, Sumiyoshi-ku, Osaka 558-8585, JAPAN 
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_publ_section_title
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 Aerobic oxidation of a disulfide to its sulfonate leading to
 supramolecular pyridine-2-sulfonato Cu(II) and Zn(II) complexes
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              497
_journal_paper_doi               10.1039/a809513b
_journal_year                    1999
_chemical_formula_moiety         'C12 H12 Cu N2 O6 S2 '
_chemical_formula_sum            'C12 H12 Cu N2 O6 S2'
_chemical_formula_weight         407.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Nov 17 20:38:30 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.837(9)
_cell_angle_beta                 98.12(1)
_cell_angle_gamma                93.227(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7242(8)
_cell_length_b                   9.7417(8)
_cell_length_c                   4.9584(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     357.07(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       '_w-2_q'
_diffrn_orient_matrix_UB_11      0.12298
_diffrn_orient_matrix_UB_12      -0.02493
_diffrn_orient_matrix_UB_13      -0.01206
_diffrn_orient_matrix_UB_21      -0.04472
_diffrn_orient_matrix_UB_22      -0.10193
_diffrn_orient_matrix_UB_23      -0.08269
_diffrn_orient_matrix_UB_31      -0.01138
_diffrn_orient_matrix_UB_32      0.01628
_diffrn_orient_matrix_UB_33      -0.19310
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K_a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2293
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        -0.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   '_y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             207.00
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.698
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[_s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0513
_reflns_number_observed          1736
_reflns_number_total             2069
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            809513bsup1.cif
_cod_data_source_block           Cu(3mpSO3)(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[_s^2^(Fo) +
0.00040|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[_s^2^(Fo) + 0.00040|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C12 H12 Cu N2 O6 S2 '
_cod_database_code               7110436