(BETS)~2~[Fe(tdas)~2~]~2~: a new metal in the molecular conductor family
Pilia, Luca; Faulmann, Christophe; Malfant, Isabelle; Collière, Vincent; Mercuri, Maria Laura; Deplano, Paola; Cassoux, Patrick; Acta Crystallographica Section C 58 (2002) m240–m242; doi:10.1107/S010827010200330X

data_2012640
_publ_section_title
;
 (BETS)~2~[Fe(tdas)~2~]~2~: a new metal in the molecular conductor
 family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m240
_journal_page_last               m242
_journal_paper_doi               10.1107/S010827010200330X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C10 H8 S4 Se4)2 [Fe2 (C2 N2 S3)4]'
_chemical_formula_moiety         '2C10 H8 S4 Se4 + , C8 Fe2 N8 S12 2-'
_chemical_formula_sum            'C28 H16 Fe2 N8 S20 Se8'
_chemical_formula_weight         1849.06
_chemical_name_common            (BETS)Fe(tdas)~2~
_chemical_name_systematic
;
bis[4,5-ethylenedithio-2-(4,5-ethylenedithio-1,3-diselenacyclopent-4-en-2-
ylidene)-1,3-diselenacyclopent-4-enium]
bis(\m-1,2,5-thiadiazole-3,4-dithiolato-\k^3^S^4^,S^5^:S^4^)-
bis[(1,2,5-thiadiazole-3,4-dithiolato-\k^2^S^4^,S^5^)iron(III)]
;
_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
_cell_angle_alpha                109.293(14)
_cell_angle_beta                 99.966(16)
_cell_angle_gamma                95.140(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5466(12)
_cell_length_b                   12.1018(16)
_cell_length_c                   12.9993(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2
_cell_volume                     1234.2(3)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13154
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    7.372
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Parkin et al., 1995) Cubic fit to sin\q/\l with 24 parameters.
Correction applied to the full data set.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.033
_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^)+(0.0374P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                3449
_reflns_number_total             4503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1495.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

2017-05-15
Formula fixed to be consistent with Z value
The compound is indeed dinuclear                 miguel
;
_cod_original_formula_sum            'C14 H8 Fe N4 S10 Se4'
_cod_original_formula_iupac          '(C10 H8 S4 Se4) [Fe2 (C2 N2 S3)4]'
_cod_database_code               2012640
_cod_database_fobs_code          2012640