First radical cation salts from the symmetrical outer S‐position isomer of BEDT-TTF
Le Moustarder, S.; Hudhomme, P.; Durand, C.; Mercier, N.; Azcondo, M. T.; Delhaes, P.; Riou, A.; Gorgues, A.; Journal of Materials Chemistry 10 (2000) 617–; doi:10.1039/a908843a

data_7203947
_publ_section_title
;
 First radical cation salts from the symmetrical outer
 S&#x2010;position isomer of BEDT-TTF
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              617
_journal_paper_doi               10.1039/a908843a
_journal_volume                  10
_journal_year                    2000
_chemical_formula_moiety         C15H12BF4S12
_chemical_formula_sum            'C15 H12 B F4 S12'
_chemical_formula_weight         663.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.910(8)
_cell_length_b                   14.579(8)
_cell_length_c                   13.771(2)
_cell_measurement_temperature    294
_cell_volume                     2384(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    'Diamond package'
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4589
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.452
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   2.012
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         3407
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         1.058
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.061
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3407
_reflns_number_total             4474
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            a908843a.txt
_cod_data_source_block           (D1)3(BF4)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 34 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2384(3)
_cod_original_formula_sum        C15H12BF4S12
_cod_database_code               7203947