#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012640.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012640 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m240 _journal_page_last m242 _publ_section_title ; (BETS)~2~[Fe~2~(tdas)~4~]: a new metal in the molecular conductor family ; loop_ _publ_author_name 'Pilia, Luca' 'Faulmann, Christophe' 'Malfant, Isabelle' "Colli\`ere, Vincent" 'Mercuri, Maria Laura' 'Deplano, Paola' 'Cassoux, Patrick' _chemical_name_common '(BETS)Fe(tdas)~2~' _chemical_formula_moiety '2C10 H8 S4 Se4 + , C8 Fe2 N8 S12 2-' _chemical_formula_sum 'C14 H8 Fe N4 S10 Se4' _chemical_formula_iupac '(C10 H8 S4 Se4) [Fe2 (C2 N2 S3)4]' _chemical_formula_weight 1849.06 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5466(12) _cell_length_b 12.1018(16) _cell_length_c 12.9993(16) _cell_angle_alpha 109.293(14) _cell_angle_beta 99.966(16) _cell_angle_gamma 95.140(10) _cell_volume 1234.2(3) _cell_formula_units_Z 1 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 2.488 _diffrn_ambient_temperature 160(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Se1 0.10529(5) 0.38166(4) 0.21999(4) 0.01394(12) Uani d . 1 . . Se Se2 0.34615(5) 0.37223(3) 0.42946(4) 0.01019(11) Uani d . 1 . . Se Se3 0.00052(5) 0.63386(4) 0.38264(4) 0.01563(12) Uani d . 1 . . Se Se4 0.24385(5) 0.62543(3) 0.59168(4) 0.01130(11) Uani d . 1 . . Se S1 0.16674(15) 0.14254(11) 0.06888(11) 0.0257(3) Uani d . 1 . . S S2 0.43263(13) 0.13689(9) 0.30128(10) 0.0164(3) Uani d . 1 . . S S4 0.16678(14) 0.85778(10) 0.74588(11) 0.0193(3) Uani d . 1 . . S S3 -0.10301(14) 0.86119(9) 0.51426(11) 0.0204(3) Uani d . 1 . . S C1 0.1935(5) 0.4515(3) 0.3735(4) 0.0102(9) Uani d . 1 . . C C2 0.1507(5) 0.5537(3) 0.4395(4) 0.0115(9) Uani d . 1 . . C C3 0.2142(5) 0.2510(3) 0.2024(4) 0.0126(10) Uani d . 1 . . C C4 0.3173(5) 0.2458(3) 0.2917(4) 0.0109(9) Uani d . 1 . . C C5 0.0238(5) 0.7563(3) 0.5211(4) 0.0137(10) Uani d . 1 . . C C6 0.1257(5) 0.7522(3) 0.6105(4) 0.0122(10) Uani d . 1 . . C C7 0.3525(6) 0.0824(4) 0.0700(4) 0.0207(11) Uani d . 1 . . C H7A 0.3460 0.0204 -0.0035 0.025 Uiso calc R 1 . . H H7B 0.4419 0.1461 0.0814 0.025 Uiso calc R 1 . . H C8 0.3886(6) 0.0297(4) 0.1601(4) 0.0190(11) Uani d . 1 . . C H8A 0.4818 -0.0125 0.1490 0.023 Uiso calc R 1 . . H H8B 0.2951 -0.0296 0.1515 0.023 Uiso calc R 1 . . H C9 -0.0451(6) 0.9745(4) 0.6518(5) 0.0251(12) Uani d . 1 . . C H9A -0.0638 1.0517 0.6453 0.030 Uiso calc R 1 . . H H9B -0.1158 0.9568 0.6990 0.030 Uiso calc R 1 . . H C10 0.1282(6) 0.9863(4) 0.7102(5) 0.0236(12) Uani d . 1 . . C H10A 0.1537 1.0575 0.7791 0.028 Uiso calc R 1 . . H H10B 0.1997 0.9976 0.6609 0.028 Uiso calc R 1 . . H Fe11 0.58858(7) 0.53843(5) 0.12290(5) 0.00994(15) Uani d . 1 . . Fe S11 0.67885(14) 0.36917(9) 0.12074(10) 0.0163(3) Uani d . 1 . . S S12 0.92605(14) 0.25783(10) -0.12913(11) 0.0213(3) Uani d . 1 . . S S13 0.69297(12) 0.54212(9) -0.02362(10) 0.0112(2) Uani d . 1 . . S S14 0.60282(14) 0.73501(9) 0.16334(10) 0.0155(3) Uani d . 1 . . S S15 0.53959(13) 0.55249(9) 0.28927(10) 0.0139(2) Uani d . 1 . . S S16 0.39416(16) 0.87059(10) 0.42992(11) 0.0227(3) Uani d . 1 . . S N11 0.8512(4) 0.2466(3) -0.0236(3) 0.0185(9) Uani d . 1 . . N N12 0.8626(4) 0.3795(3) -0.1349(4) 0.0192(9) Uani d . 1 . . N N13 0.4192(4) 0.7342(3) 0.4201(3) 0.0170(9) Uani d . 1 . . N N14 0.4709(5) 0.8780(3) 0.3240(3) 0.0197(9) Uani d . 1 . . N C11 0.7752(5) 0.3375(4) 0.0097(4) 0.0156(10) Uani d . 1 . . C C12 0.7827(5) 0.4137(4) -0.0544(4) 0.0128(10) Uani d . 1 . . C C13 0.4846(5) 0.6922(3) 0.3339(4) 0.0113(9) Uani d . 1 . . C C14 0.5145(5) 0.7748(4) 0.2784(4) 0.0123(9) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Se1 0.0144(2) 0.0144(2) 0.0123(3) 0.00383(16) 0.00031(18) 0.00459(17) Se2 0.0102(2) 0.0106(2) 0.0098(2) 0.00003(15) 0.00195(17) 0.00415(16) Se3 0.0142(2) 0.0163(2) 0.0155(3) 0.00454(17) 0.00081(19) 0.00504(18) Se4 0.0099(2) 0.0115(2) 0.0126(3) 0.00051(15) 0.00286(17) 0.00456(17) S1 0.0254(6) 0.0258(6) 0.0149(7) 0.0111(5) -0.0057(5) -0.0039(5) S2 0.0185(6) 0.0148(5) 0.0148(6) 0.0065(4) 0.0020(5) 0.0034(4) S4 0.0209(6) 0.0168(5) 0.0174(7) 0.0025(4) 0.0064(5) 0.0016(5) S3 0.0193(6) 0.0152(5) 0.0295(8) 0.0076(4) 0.0071(5) 0.0092(5) C1 0.0038(18) 0.014(2) 0.014(2) -0.0009(15) 0.0001(17) 0.0085(17) C2 0.009(2) 0.0103(19) 0.015(3) -0.0021(15) 0.0023(18) 0.0044(17) C3 0.013(2) 0.011(2) 0.014(3) -0.0008(16) 0.0050(18) 0.0049(17) C4 0.010(2) 0.0086(19) 0.013(2) -0.0018(15) 0.0048(18) 0.0027(17) C5 0.009(2) 0.0088(19) 0.025(3) -0.0024(15) 0.0066(19) 0.0067(18) C6 0.011(2) 0.0099(19) 0.015(3) -0.0018(16) 0.0048(18) 0.0031(17) C7 0.022(2) 0.024(2) 0.017(3) 0.0116(19) 0.008(2) 0.004(2) C8 0.027(3) 0.010(2) 0.017(3) 0.0018(18) 0.005(2) 0.0007(18) C9 0.028(3) 0.019(2) 0.028(3) 0.0059(19) 0.013(2) 0.004(2) C10 0.024(2) 0.013(2) 0.031(3) -0.0016(18) 0.010(2) 0.003(2) Fe11 0.0098(3) 0.0112(3) 0.0099(3) -0.0004(2) 0.0027(2) 0.0053(2) S11 0.0209(6) 0.0176(5) 0.0154(6) 0.0065(4) 0.0071(5) 0.0099(4) S12 0.0189(6) 0.0214(6) 0.0239(7) 0.0064(4) 0.0098(5) 0.0048(5) S13 0.0101(5) 0.0126(5) 0.0123(6) -0.0007(4) 0.0047(4) 0.0055(4) S14 0.0226(6) 0.0111(5) 0.0142(6) -0.0026(4) 0.0088(5) 0.0052(4) S15 0.0214(6) 0.0137(5) 0.0107(6) 0.0039(4) 0.0061(5) 0.0082(4) S16 0.0338(7) 0.0173(6) 0.0221(7) 0.0083(5) 0.0156(6) 0.0078(5) N11 0.0159(19) 0.0179(19) 0.021(2) 0.0064(15) 0.0055(17) 0.0048(16) N12 0.0163(19) 0.0186(19) 0.020(2) 0.0014(15) 0.0081(17) 0.0024(16) N13 0.019(2) 0.0163(18) 0.019(2) 0.0008(15) 0.0099(18) 0.0088(16) N14 0.029(2) 0.0166(19) 0.016(2) 0.0042(16) 0.0069(18) 0.0076(16) C11 0.010(2) 0.016(2) 0.017(3) 0.0002(17) 0.0012(19) 0.0019(18) C12 0.0075(19) 0.013(2) 0.015(3) -0.0027(16) -0.0017(18) 0.0038(17) C13 0.009(2) 0.012(2) 0.011(2) -0.0030(16) 0.0004(18) 0.0052(17) C14 0.014(2) 0.011(2) 0.014(3) -0.0030(16) 0.0033(19) 0.0085(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Se1 C3 . 1.875(4) ? Se1 C1 . 1.875(4) ? Se2 C1 . 1.873(4) ? Se2 C4 . 1.892(4) ? Se3 C2 . 1.872(4) ? Se3 C5 . 1.880(5) ? Se4 C2 . 1.870(5) ? Se4 C6 . 1.883(4) ? S1 C3 . 1.748(4) ? S1 C7 . 1.804(5) ? S2 C4 . 1.739(4) ? S2 C8 . 1.815(5) ? S4 C6 . 1.753(4) ? S4 C10 . 1.806(5) ? S3 C5 . 1.755(4) ? S3 C9 . 1.810(5) ? C1 C2 . 1.374(6) ? C3 C4 . 1.353(6) ? C5 C6 . 1.345(7) ? C7 C8 . 1.509(7) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? C9 C10 . 1.513(7) ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? Fe11 S15 . 2.2282(15) yes Fe11 S11 . 2.2460(12) yes Fe11 S14 . 2.2473(12) yes Fe11 S13 . 2.2500(14) yes Fe11 S13 2_665 2.4656(12) ? S11 C11 . 1.735(5) yes S12 N12 . 1.634(4) ? S12 N11 . 1.650(5) ? S13 C12 . 1.753(4) yes S13 Fe11 2_665 2.4656(12) ? S14 C14 . 1.737(5) yes S15 C13 . 1.734(4) yes S16 N14 . 1.648(5) ? S16 N13 . 1.650(4) ? N11 C11 . 1.316(5) ? N12 C12 . 1.321(6) ? N13 C13 . 1.311(6) ? N14 C14 . 1.311(6) ? C11 C12 . 1.437(7) ? C13 C14 . 1.442(6) ? _cod_database_code 2012640