#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011073.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_2011073 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 798 _journal_page_last 800 _publ_section_title ; 1,2-Dicyano-1,2-bis(imidazolidine-2-thione)digold(I) and 2,2-dicyano-1,1-bis(dimethylthiourea)digold(I) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Stocker, Fred B.' 'Britton, Doyle' _chemical_formula_moiety 'C8 H16 Au2 N6 S2' _chemical_formula_sum 'C8 H16 Au2 N6 S2' _chemical_formula_iupac '[Au2 (C1 N1)2 (C3 H8 N2 S)2]' _chemical_formula_weight 654.32 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.3922(2) _cell_length_b 7.81700(10) _cell_length_c 14.9588(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.5060(10) _cell_angle_gamma 90.00 _cell_volume 1561.15(4) _cell_formula_units_Z 4 _cell_measurement_temperature 174(2) _exptl_crystal_density_diffrn 2.784 _diffrn_ambient_temperature 174(2) _refine_ls_R_factor_obs .026 _refine_ls_wR_factor_obs .061 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Au1 .17096(2) .21039(3) .84800(2) .02645(11) Uani d . 1 . Au Au2 .25436(2) .54854(3) .77682(2) .02818(11) Uani d . 1 . Au C1 .2080(5) .4932(9) .6510(5) .028(2) Uani d . 1 . C N1 .1848(5) .4559(7) .5783(4) .0347(14) Uani d . 1 . N C2 .3083(5) .6074(10) .9003(5) .033(2) Uani d . 1 . C N2 .3401(5) .6353(10) .9699(5) .046(2) Uani d . 1 . N S1 .01648(13) .3363(2) .83774(12) .0330(4) Uani d . 1 . S C11 -.0413(5) .3090(8) .9363(5) .0263(15) Uani d . 1 . C N12 -.1300(4) .3833(7) .9412(4) .0304(13) Uani d . 1 . N H12 -.1585(4) .3728(7) .9905(4) .036 Uiso calc R 1 . H N13 -.0009(4) .2200(7) 1.0057(4) .0274(13) Uani d . 1 . N H13 .0574(4) .1757(7) 1.0018(4) .033 Uiso calc R 1 . H C14 -.1815(6) .4795(10) .8703(6) .039(2) Uani d . 1 . C H14A -.1379(13) .567(4) .850(2) .059 Uiso calc R 1 . H H14B -.240(2) .532(5) .8918(11) .059 Uiso calc R 1 . H H14C -.201(3) .4045(14) .8213(14) .059 Uiso calc R 1 . H C15 -.0503(6) .1936(9) 1.0880(5) .034(2) Uani d . 1 . C H15A -.0066(15) .131(6) 1.1302(13) .051 Uiso calc R 1 . H H15B -.111(2) .130(6) 1.0749(7) .051 Uiso calc R 1 . H H15C -.066(3) .3024(9) 1.1132(18) .051 Uiso calc R 1 . H S2 .32664(14) .0946(2) .83130(13) .0356(4) Uani d . 1 . S C21 .4014(5) .1736(8) .9230(5) .030(2) Uani d . 1 . C N22 .4935(4) .2312(7) .9107(4) .0326(14) Uani d . 1 . N H22 .5323(4) .2556(7) .9576(4) .039 Uiso calc R 1 . H N23 .3699(5) .1715(8) 1.0041(4) .0358(15) Uani d . 1 . N H23 .3120(5) .1278(8) 1.0104(4) .043 Uiso calc R 1 . H C24 .5328(6) .2554(11) .8228(6) .046(2) Uani d . 1 . C H24A .546(4) .1459(12) .7970(17) .070 Uiso calc R 1 . H H24B .594(2) .320(6) .8298(7) .070 Uiso calc R 1 . H H24C .4846(19) .316(6) .7841(13) .070 Uiso calc R 1 . H C25 .4256(6) .2372(10) 1.0835(5) .036(2) Uani d . 1 . C H25A .3870(16) .222(6) 1.1343(7) .054 Uiso calc R 1 . H H25B .439(3) .3566(16) 1.0755(13) .054 Uiso calc R 1 . H H25C .4877(17) .176(4) 1.0932(18) .054 Uiso calc R 1 . H 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 Au1 .0246(2) .0304(2) .0245(2) -.00517(11) .00239(11) .00145(11) Au2 .0263(2) .0316(2) .0270(2) -.00442(11) .00412(11) -.00039(11) C1 .028(4) .031(4) .025(4) .002(3) .004(3) .003(3) N1 .035(3) .037(3) .033(4) .006(3) .005(3) .000(3) C2 .028(4) .045(4) .025(4) -.007(3) -.003(3) -.007(3) N2 .034(4) .062(4) .041(5) -.005(3) .007(3) .001(4) S1 .0293(10) .0420(10) .0278(10) .0013(8) .0039(8) .0097(8) C11 .024(4) .021(3) .033(4) -.006(3) .000(3) .003(3) N12 .029(3) .031(3) .032(4) .004(3) .008(3) .005(3) N13 .025(3) .028(3) .029(3) -.001(2) .004(2) .003(2) C14 .032(4) .041(4) .045(5) .007(4) .004(4) .007(4) C15 .042(4) .035(4) .024(4) .004(3) .003(3) .002(3) S2 .0300(10) .0437(10) .0325(11) .0000(8) -.0007(8) -.0096(8) C21 .029(4) .029(3) .033(4) .003(3) .005(3) .002(3) N22 .024(3) .043(3) .031(4) .001(3) .003(3) -.001(3) N23 .028(3) .048(4) .032(4) -.009(3) .006(3) .000(3) C24 .035(5) .069(5) .036(5) -.007(4) .010(4) -.008(4) C25 .037(4) .051(4) .020(4) -.001(4) .001(3) .003(3) 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 Au1 Au2 . 3.0911(4) yes Au1 S1 . 2.285(2) yes Au1 S2 . 2.304(2) yes Au2 C1 . 1.983(8) yes Au2 C2 . 1.984(8) yes C1 N1 . 1.145(9) ? C2 N2 . 1.115(9) ? S1 C11 . 1.731(7) ? C11 N13 . 1.329(9) ? C11 N12 . 1.330(8) ? N12 C14 . 1.432(10) ? N12 H12 . .86 ? N13 C15 . 1.459(9) ? N13 H13 . .86 ? C14 H14A . .96 ? C14 H14B . .96 ? C14 H14C . .96 ? C15 H15A . .96 ? C15 H15B . .96 ? C15 H15C . .96 ? S2 C21 . 1.746(8) ? C21 N23 . 1.315(9) ? C21 N22 . 1.340(9) ? N22 C24 . 1.466(9) ? N22 H22 . .86 ? N23 C25 . 1.445(10) ? N23 H23 . .86 ? C24 H24A . .96 ? C24 H24B . .96 ? C24 H24C . .96 ? C25 H25A . .96 ? C25 H25B . .96 ? C25 H25C . .96 ?