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_7203946
_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         C15H12O4S12Cl
_chemical_formula_sum            'C15 H12 Cl O4 S12'
_chemical_formula_weight         676.48
_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                 93.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.953(4)
_cell_length_b                   14.701(2)
_cell_length_c                   13.917(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_volume                     2440.2(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_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
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5719
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          1.60
_exptl_crystal_size_mid          1.08
_exptl_crystal_size_min          0.71
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.459
_refine_ls_abs_structure_details ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.229
_refine_ls_goodness_of_fit_obs   2.122
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0036 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          3910
_reflns_number_total             5209
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            a908843a.txt
_cod_data_source_block           (D1)3.(ClO4)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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0036
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0036 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2440(1)
_cod_original_sg_symbol_Hall
;
;
_cod_original_formula_sum        C15H12O4S12Cl
_cod_database_code               7203946