#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008908.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_2008908 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1422 _journal_page_last 1425 _publ_section_title ; Bis(4,4'-disulfanediyldipyridinium) di-\m-chloro-bis[dichlorocuprate(II)] bis(tetrafluoroborate) ; loop_ _publ_author_name 'Blake, Alexander J.' 'Champness, Neil R.' 'Cooke, Paul A.' 'Nicolson, James E.B.' _chemical_name_common '[(Cu2Cl3)](H2bpds)(BF4)' _chemical_formula_moiety '2C10 H10 N2 S2 2+ , 2BF4 -, Cu2 Cl6 2- ' _chemical_formula_sum 'C20 H20 B2 Cl6 Cu2 F8 N4 S4' _chemical_formula_iupac '(C10 H10 N2 S2 )2 [Cu2 Cl6 ](BF4 )2 ' _chemical_formula_weight 958.04 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.9096(11) _cell_length_b 9.9845(17) _cell_length_c 14.394(3) _cell_angle_alpha 95.053(17) _cell_angle_beta 93.762(19) _cell_angle_gamma 99.544(17) _cell_volume 831.5(3) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.913 _diffrn_ambient_temperature 150(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 Cu1 0.27328(9) 0.08339(6) -0.01143(4) 0.01702(18) Uani d . 1 . . Cu Cl1 0.44313(19) 0.30334(12) 0.01953(9) 0.0207(3) Uani d . 1 . . Cl Cl2 0.02185(19) -0.11274(12) -0.07862(9) 0.0224(3) Uani d . 1 . . Cl Cl3 0.52147(19) 0.03996(12) -0.11866(8) 0.0196(3) Uani d . 1 . . Cl N1 0.8011(8) 0.8295(5) -0.4300(3) 0.0381(12) Uani d . 1 . . N H1A 0.6830 0.8499 -0.4629 0.046 Uiso calc R 1 . . H C2 0.8222(10) 0.6979(6) -0.4277(4) 0.0342(14) Uani d . 1 . . C H2A 0.7121 0.6284 -0.4626 0.041 Uiso calc R 1 . . H C3 1.0006(9) 0.6637(6) -0.3756(4) 0.0293(13) Uani d . 1 . . C H3A 1.0140 0.5705 -0.3734 0.035 Uiso calc R 1 . . H C4 1.1650(9) 0.7668(5) -0.3251(4) 0.0254(12) Uani d . 1 . . C C5 1.1370(11) 0.9022(6) -0.3309(4) 0.0353(14) Uani d . 1 . . C H5A 1.2453 0.9746 -0.2981 0.042 Uiso calc R 1 . . H C6 0.9545(11) 0.9296(7) -0.3837(4) 0.0428(16) Uani d . 1 . . C H6A 0.9361 1.0217 -0.3877 0.051 Uiso calc R 1 . . H C7 1.1944(8) 0.4583(5) -0.2080(3) 0.0172(10) Uani d . 1 . . C C8 1.0504(8) 0.5272(5) -0.1565(3) 0.0223(11) Uani d . 1 . . C H8A 1.0678 0.6239 -0.1529 0.027 Uiso calc R 1 . . H C9 0.8826(8) 0.4534(5) -0.1109(4) 0.0222(11) Uani d . 1 . . C H9A 0.7810 0.4988 -0.0764 0.027 Uiso calc R 1 . . H N10 0.8625(7) 0.3187(4) -0.1151(3) 0.0213(9) Uani d . 1 . . N H10A 0.7535 0.2730 -0.0857 0.026 Uiso calc R 1 . . H C11 1.0006(8) 0.2497(5) -0.1621(3) 0.0211(11) Uani d . 1 . . C H11A 0.9809 0.1533 -0.1628 0.025 Uiso calc R 1 . . H C12 1.1699(8) 0.3167(5) -0.2091(3) 0.0186(11) Uani d . 1 . . C H12A 1.2697 0.2679 -0.2421 0.022 Uiso calc R 1 . . H S1 1.3978(2) 0.73954(13) -0.25212(9) 0.0249(3) Uani d . 1 . . S S2 1.4044(2) 0.53674(13) -0.27712(10) 0.0249(3) Uani d . 1 . . S B1 0.3027(11) 0.7425(6) -0.5921(4) 0.0261(14) Uani d . 1 . . B F1 0.4129(7) 0.8620(4) -0.5399(3) 0.0692(13) Uani d . 1 . . F F2 0.3475(6) 0.6331(3) -0.5451(2) 0.0431(9) Uani d . 1 . . F F3 0.3786(6) 0.7344(5) -0.6792(3) 0.0591(11) Uani d . 1 . . F F4 0.0693(6) 0.7457(4) -0.5984(2) 0.0453(9) Uani d . 1 . . F 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 Cu1 0.0119(3) 0.0139(3) 0.0250(4) 0.0018(2) 0.0041(2) -0.0002(2) Cl1 0.0184(6) 0.0143(6) 0.0285(7) 0.0002(4) 0.0054(5) -0.0015(5) Cl2 0.0141(6) 0.0184(6) 0.0334(7) 0.0012(5) 0.0070(5) -0.0058(5) Cl3 0.0170(6) 0.0172(6) 0.0245(7) 0.0017(5) 0.0049(5) 0.0012(5) N1 0.036(3) 0.058(4) 0.026(3) 0.019(3) 0.002(2) 0.010(3) C2 0.035(3) 0.042(4) 0.024(3) 0.000(3) 0.002(3) 0.006(3) C3 0.032(3) 0.036(3) 0.020(3) 0.002(3) 0.007(2) 0.004(2) C4 0.030(3) 0.026(3) 0.021(3) 0.003(2) 0.011(2) 0.001(2) C5 0.049(4) 0.030(3) 0.029(3) 0.013(3) 0.002(3) 0.003(3) C6 0.059(4) 0.044(4) 0.033(4) 0.026(3) 0.012(3) 0.010(3) C7 0.019(2) 0.019(3) 0.013(2) 0.000(2) 0.0003(19) 0.004(2) C8 0.026(3) 0.015(3) 0.026(3) 0.005(2) 0.001(2) -0.004(2) C9 0.019(3) 0.023(3) 0.025(3) 0.005(2) -0.001(2) 0.000(2) N10 0.018(2) 0.024(2) 0.021(2) -0.0005(18) 0.0019(18) 0.0050(18) C11 0.022(3) 0.017(3) 0.026(3) 0.006(2) 0.001(2) 0.005(2) C12 0.019(2) 0.024(3) 0.014(2) 0.009(2) 0.000(2) -0.002(2) S1 0.0256(7) 0.0180(7) 0.0301(8) 0.0008(5) 0.0030(6) 0.0031(6) S2 0.0266(7) 0.0199(7) 0.0296(8) 0.0035(5) 0.0126(6) 0.0029(5) B1 0.034(3) 0.027(3) 0.018(3) 0.015(3) -0.001(3) -0.003(3) F1 0.082(3) 0.032(2) 0.085(3) 0.013(2) -0.043(3) -0.008(2) F2 0.049(2) 0.0336(19) 0.049(2) 0.0136(16) -0.0013(17) 0.0113(16) F3 0.054(2) 0.098(3) 0.038(2) 0.040(2) 0.0200(18) 0.019(2) F4 0.038(2) 0.067(3) 0.037(2) 0.0227(18) 0.0063(16) 0.0102(18) 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 Cu1 Cl1 . 2.2510(13) y Cu1 Cl2 . 2.3433(14) y Cu1 Cl2 2 2.2820(14) y Cu1 Cl3 . 2.2609(14) y Cu1 Cl3 2_655 2.6643(14) y N1 C6 . 1.329(8) ? N1 C2 . 1.344(7) ? C2 C3 . 1.360(8) ? C3 C4 . 1.406(7) ? C4 C5 . 1.398(7) ? C4 S1 . 1.747(6) ? C5 C6 . 1.358(8) ? C7 C8 . 1.391(6) ? C7 C12 . 1.396(7) ? C7 S2 . 1.766(5) ? C8 C9 . 1.373(7) ? C9 N10 . 1.326(6) ? N10 C11 . 1.332(6) ? C11 C12 . 1.361(7) ? S1 S2 . 2.0324(18) ? B1 F1 . 1.390(7) ? B1 F2 . 1.387(7) ? B1 F3 . 1.360(7) ? B1 F4 . 1.382(7) ?