A two-dimensional radical salt based upon BEDT-TTF and the dimeric, magnetic anion [Fe(tdas)2]22−: (BEDT-TTF)2[Fe(tdas)2](tdas = 1,2,5-thiadiazole-3,4-dithiolate)
Paola Deplano; Laura Leoni; Maria Laura Mercuri; John A. Schlueter; Urs Geiser; Hau H. Wang; Aravinda M. Kini; Jamie L. Manson; Carlos J. Gómez-García; Eugenio Coronado; H.-J. Koo; M.-H. Whangbo; J. Mater. Chem. 12 (2002) 3570–3577; doi:10.1039/b204435h

data_7204444
_publ_section_title
;
 A two-dimensional radical salt based upon BEDT-TTF and the dimeric,
 magnetic anion [Fe(tdas)2]22&#x2212;: (BEDT-TTF)2[Fe(tdas)2](tdas =
 1,2,5-thiadiazole-3,4-dithiolate)
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              3570
_journal_page_last               3577
_journal_paper_doi               10.1039/b204435h
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         '(C10 H8 S8)2 Fe (C2 S3 N2)2'
_chemical_formula_sum            'C24 H16 Fe N4 S22'
_chemical_formula_weight         1121.58
_chemical_name_systematic
; 
Bis(ethylenedithio)tetrathiafulvalenium bis(1,2,5-thiadizole-3,4-dithiol) 
iron(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.070(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6342(12)
_cell_length_b                   4.1608(5)
_cell_length_c                   40.513(5)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.77
_cell_volume                     1941.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1211
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12582
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.569
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.569
_refine_ls_R_factor_all          0.2474
_refine_ls_R_factor_gt           0.1918
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4787
_refine_ls_wR_factor_ref         0.4876
_reflns_number_gt                2582
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204435h.txt
_cod_data_source_block           etfetdas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204444