Oxidation of TTF Derivatives Using (Diacetoxyiodo)benzene: a General Chemical Route toward Cation Radicals, Dications, and Nonstoichiometric Salts
Michel Giffard; Gilles Mabon; Emmanuel Leclair; Nicolas Mercier; Magali Allain; Alain Gorgues; Philippe Molinié; Ojars Neilands; Pnina Krief; Vladimir Khodorkovsky; Journal of the American Chemical Society 123 (2001) 3852–3853; doi:10.1021/ja0058839

data_4115479
_publ_contact_author             'Dr Michel Giffard'
_publ_contact_author_address
;
Laboratoire Ing\'enierie Mol\'eculaire et Mat\'eriaux Organique
UMR CNRS 6501, Facult\'e des Sciences, 2 Bd Lavoisier, F-49045 ANGERS, France
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_publ_contact_author_email       michel.giffard@univ-angers.fr
_publ_contact_author_fax         (33)2.41.73.54.05
_publ_contact_author_phone       (33)2.41.73.54.04
_publ_section_title
;
 Oxidation of TTF Derivatives Using (Diacetoxyiodo)benzene: a General
 Chemical Route toward Cation Radicals, Dications, and Nonstoichiometric
 Salts
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3852
_journal_page_last               3853
_journal_paper_doi               10.1021/ja0058839
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C14 H10 F6 O7 S10'
_chemical_formula_sum            'C14 H10 F6 O7 S10'
_chemical_formula_weight         724.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             14-11-00
_cell_angle_alpha                90
_cell_angle_beta                 72.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.530(7)
_cell_length_b                   7.9538(9)
_cell_length_c                   15.846(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2592.1(14)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
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_refine_ls_number_restraints     0
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_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.223
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2255
_reflns_number_total             6055
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja0058839_2.cif
_cod_data_source_block           stMG57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2592(1)
_cod_database_code               4115479