Crystal structure, physical properties and electronic structure of a new organic conductor β″-(BEDT-TTF)2SF5CHFCF2SO3
John A. Schlueter; Brian H. Ward; Urs Geiser; Hau H. Wang; Aravinda M. Kini; James Parakka; Emilio Morales; H.-J. Koo; M.-H. Whangbo; R. W. Winter; J. Mohtasham; Gary L. Gard; J. Mater. Chem. 11 (2001) 2008–2013; doi:10.1039/b008735l

data_7204051
_publ_section_title
;
 Crystal structure, physical properties and electronic structure of a
 new organic conductor \b&#x2033;-(BEDT-TTF)2SF5CHFCF2SO3
;
_journal_issue                   8
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2008
_journal_page_last               2013
_journal_paper_doi               10.1039/b008735l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         '2(C10 H8 S8)0.5+  (SF5CHFCF2SO3)-'
_chemical_formula_sum            'C22 H17 F8 O3 S18'
_chemical_formula_weight         1058.44
_chemical_name_systematic
;
Bis(ethylenedithio)tetrathiafulvalenium
1-pentafluorothio-1,2,2-trifluoro-ethylsulfonate (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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.863(1)
_cell_angle_beta                 94.543(1)
_cell_angle_gamma                103.071(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2233(5)
_cell_length_b                   11.5932(6)
_cell_length_c                   17.8088(9)
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.81
_cell_volume                     1841.94(17)
_computing_cell_refinement       'SAINT  (Siemens/Bruker 1994)'
_computing_data_collection       'SMART  (Siemens/Bruker 1994)'
_computing_data_reduction        'SAINT  (Siemens/Bruker 1994)'
_computing_molecular_graphics
;
SHELXTL  5.10  (Sheldrick, 1997)  and ORTEP-II
;
_computing_structure_refinement  'SHELXTL  5.10  (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL  5.10  (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Siemens SMART with CCD'
_diffrn_measurement_method       'area detector \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15961
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+7.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                5736
_reflns_number_total             8088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008735l.txt
_cod_data_source_block           chfsf5RT
_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_cell_volume        1841.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204051