Metal-mediated thiol–disulfide interconversion—a new tool for metallosupramolecular chemistry
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Schaffner, Silvia; Dalton Transactions  (2008) 3795–3797; doi:10.1039/b809242g

data_7004616
_publ_section_title
;
 Metal-mediated thiol--disulfide interconversion---a new tool for
 metallosupramolecular chemistry
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1039/b809242g
_journal_year                    2008
_chemical_formula_moiety         'C15 H11 N3 S1'
_chemical_formula_sum            'C15 H11 N3 S'
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_atom_sites_solution_primary     direct
_audit_creation_date             07-05-18
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_cell_angle_alpha                99.9387(6)
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_cell_angle_gamma                93.4424(7)
_cell_formula_units_Z            4
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_cell_length_b                   8.7268(1)
_cell_length_c                   19.2880(2)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         27.892
_diffrn_reflns_theta_min         2.180
_diffrn_standards_number         0
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_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.07
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_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       98(12)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.02P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0531
_refine_ls_wR_factor_gt          0.0419
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_reflns_limit_h_max              10
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_reflns_limit_k_min              -11
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4793(7)
_oxford_structure_analysis_title '5181847 jp22_173k'
_cod_data_source_file            b809242g.txt
_cod_data_source_block           jp22_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C15 H11 N3 S1'
_cod_database_code               7004616