Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF~5~CH~2~SO~3~^-^, SF~5~CHFSO~3~^-^, and SF~5~CF~2~SO~3~^-^
Ward, Brian H.; Schlueter, John A.; Geiser, Urs; Wang, H. Hau; Morales, Emilio; Parakka, James P.; Thomas, Seddon Y.; Williams, Jack M.; Nixon, Paul G.; Winter, R. W.; Gard, Gary L.; Koo, H.-J.; Whangbo, M.-H.; Chemistry of Materials 12 (2000) 343–351; doi:10.1021/cm990238q

data_4000025
_publ_section_title
;
 Comparison of the Crystal and Electronic Structures of Three 2:1 Salts
 of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate
 Anions SF~5~CH~2~SO~3~^-^, SF~5~CHFSO~3~^-^, and SF~5~CF~2~SO~3~^-^
;
_journal_coden_ASTM              CMATEX
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              343
_journal_page_last               351
_journal_paper_doi               10.1021/cm990238q
_journal_volume                  12
_journal_year                    2000
_chemical_compound_source        'grown by electrocrystallization'
_chemical_formula_moiety         '2(C10 H8 S8)0.5+  (SF5CH2SO3)-'
_chemical_formula_sum            'C21 H18 F5 O3 S18'
_chemical_formula_weight         990.43
_chemical_name_systematic
;
 Bis(ethylenedithio)tetrathiafulvalenium pentafluorothiomethylsulfonate
;
_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
_cell_angle_alpha                75.8840(10)
_cell_angle_beta                 86.1630(10)
_cell_angle_gamma                77.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8052(2)
_cell_length_b                   11.7986(2)
_cell_length_c                   17.7276(3)
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1742.44(6)
_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  5.04  (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL  5.04  (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL  5.04  (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL  5.04  (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10167
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.454
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+3.9131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1319
_reflns_number_observed          5620
_reflns_number_total             7399
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm990238q.cif
_cod_data_source_block           ET2SO3CH2SF5
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+3.9131P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0640P)^2^+3.9131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4586 2016-02-24 11:40:35Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000025