Superconductivity at 5.2 K in an Electron Donor Radical Salt of Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the Novel Polyfluorinated Organic Anion SF~5~CH~2~CF~2~SO~3~^-^
Urs Geiser; John A. Schlueter; H. Hau Wang; Aravinda M. Kini; Jack M. Williams; Paul P. Sche; Halina I. Zakowicz; Michael L. VanZile; James D. Dudek; Paul G. Nixon; Rolf W. Winter; Gary L. Gard; J. Ren; M.-H. Whangbo; Journal of the American Chemical Society 118 (1996) 9996–9997; doi:10.1021/ja962188l

data_4117186
_publ_contact_author
;
Dr. Urs Geiser
Chemistry and Materials Science Divisions
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439, USA
;
_publ_contact_author_email       geiser@anchx4.chm.anl.gov
_publ_contact_author_fax         '(708) 252-9151'
_publ_contact_author_phone       '(708) 252-3509'
_publ_section_title
;
 Superconductivity at 5.2 K in an Electron Donor Radical Salt of
 Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the Novel
 Polyfluorinated Organic Anion SF~5~CH~2~CF~2~SO~3~^-^
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9996
_journal_page_last               9997
_journal_paper_doi               10.1021/ja962188l
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source
;
Crystal grown by electrocrystallization
;
_chemical_formula_moiety         '2(C10 H8 S8)+, (C2 H2 F7 O3 S2)-'
_chemical_formula_sum            'C22 H18 F7 O3 S18'
_chemical_formula_weight         1040.45
_chemical_name_common
; 
Bis(ethylenedithio)tetrathiafulvalenium
1-pentafluorothio-2,2-difluoroethane-2-sulfonate (2:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.316(1)
_cell_angle_beta                 91.129(1)
_cell_angle_gamma                102.764(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1536(6)
_cell_length_b                   11.4395(8)
_cell_length_c                   17.4905(12)
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2
_cell_volume                     1779.9(2)
_computing_cell_refinement       'SAINT v.4.0.5 (Siemens Co., 1996)'
_computing_data_collection       'SMART v.4.0.5 (Siemens Co., 1996)'
_computing_data_reduction        'SAINT v.4.0.5 (Siemens Co., 1996)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material
'Locally modified UCLA package: TABLES and PUBLIST (Strouse, 1985)'
_computing_structure_refinement
'Locally modified ORFLSX (Busing & Levy, 1980)'
_computing_structure_solution
;
MULTAN-80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device
;
Siemens SMART CCD-area detector diffractometer
;
_diffrn_measurement_method
;
area detector \w scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11501
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description
;
block cut from needle
;
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.53
_refine_ls_goodness_of_fit_obs   1.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6294
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          6294
_reflns_number_total             7762
_reflns_observed_criterion       'F > 4.0 sigma(F)'
_cod_data_source_file            ja962188l.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.0004F^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)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117186