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_4115478
_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
;
_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
;
_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         'C21 H24 F3 O3 S9'
_chemical_formula_sum            'C21 H24 F3 O3 S9'
_chemical_formula_weight         669.99
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             12-07-00
_cell_angle_alpha                75.36(2)
_cell_angle_beta                 87.35(2)
_cell_angle_gamma                82.30(2)
_cell_formula_units_Z            2
_cell_length_a                   8.598(2)
_cell_length_b                   12.995(3)
_cell_length_c                   13.081(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10
_cell_volume                     1401.2(5)
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5270
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  126
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.697
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/esd_mean        0.041
_refine_ls_shift/su_max          0.557
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0100 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.155
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                2380
_reflns_number_total             4912
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja0058839_1.cif
_cod_data_source_block           stMG56B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0100
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^) + 0.0100 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1401.2(7)
_cod_database_code               4115478