IR and Raman spectra of β″-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3): dimerization related to hydrogen bonding
Olejniczak, Iwona; Barszcz, Bolesław; Szutarska, Anna; Graja, Andrzej; Wojciechowski, Roman; Schlueter, John A.; Hata, Aaron N.; Ward, Brian H.; Physical Chemistry Chemical Physics 11 (2009) 3910–3920; doi:10.1039/b822253c

data_7200807
_publ_section_title
;
 IR and Raman spectra of \b&#x2033;-(BEDT-TTF)2RCH2SO3 (R = SF5, CF3):
 dimerization related to hydrogen bonding
;
_journal_issue                   20
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              3910
_journal_page_last               3920
_journal_paper_doi               10.1039/b822253c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C10 H8 S8), C2 H2 F3 O3 S'
_chemical_formula_sum            'C22 H18 F3 O3 S17'
_chemical_formula_weight         932.38
_chemical_name_common
;
bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate
;
_chemical_name_systematic
;
bis(ethylenedithio)tetrathiafulvalene trifluorofluoromethylsulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                77.299(2)
_cell_angle_beta                 86.942(2)
_cell_angle_gamma                77.239(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8890(5)
_cell_length_b                   11.7375(6)
_cell_length_c                   17.2190(9)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    568(2)
_cell_measurement_theta_max      28.138
_cell_measurement_theta_min      2.394
_cell_volume                     1709.27(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1997-1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2001), PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Siemens SMART 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16451
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0489(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+1.6214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                6044
_reflns_number_total             7926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822253c.txt
_cod_data_source_block           ETCF3CH2SO3RT
_cod_database_code               7200807