Oxidation of a Vanadium(V)-Dithiolate Complex to a Vanadium(V)-η2,η2-Disulfenate Complex
Charles R. Cornman; Thad C. Stauffer; Paul D. Boyle; Journal of the American Chemical Society 119 (1997) 5986–5987; doi:10.1021/ja971007s

data_4116987
_publ_contact_author
;
Charles R. Cornman
Department of Chemistry
Box 8204
North Carolina State University
Raleigh, NC 27695-8204
;
_publ_contact_author_email       cornman@chemdept.chem.ncsu.edu
_publ_contact_author_fax         (919)515-5079
_publ_contact_author_phone       (919)515-3209
_publ_section_title
;
 Oxidation of a Vanadium(V)-Dithiolate Complex to a
 Vanadium(V)-\h2,\h2-Disulfenate Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5986
_journal_page_last               5987
_journal_paper_doi               10.1021/ja971007s
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'V S2 O4 N C11 H14 '
_chemical_formula_sum            'C11 H14 N O4 S2 V'
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
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_cell_length_c                   27.867(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      13.50
_cell_volume                     2639.9(18)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
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_diffrn_measurement_device       'Nonius CAD-4    '
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_av_R_equivalents  .000
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  .9996
_exptl_absorpt_correction_T_min  .8340
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .04
_refine_diff_density_max         .48
_refine_diff_density_min         -.43
_refine_ls_extinction_coef       0.0028(15)
_refine_ls_extinction_method     Larson
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_refine_ls_R_factor_all          .046
_refine_ls_R_factor_obs          .046
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ .0006F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_obs         .047
_reflns_number_observed          1627
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_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja971007s_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0006F^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^(F)+
.0006F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'V S2 O4 N C11 H14 '
_cod_database_code               4116987