#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010511.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_2010511 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 56 _journal_page_last 57 _publ_section_title ; Polysulfonylamines. CXX. Bis(tetrahydrothiophene-S)gold(I) benzene-1,2-disulfonimidate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Friedrichs, Steffi' 'Jones, Peter G.' _chemical_formula_moiety 'C8 H16 Au S2 1+, C6 H4 N O4 S2 -' _chemical_formula_sum 'C14 H20 Au N O4 S4' _chemical_formula_iupac '[Au (C4 H8 S1)2] (C6 H4 N O4 S2)' _chemical_formula_weight 591.52 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 10.6943(16) _cell_length_b 11.7250(18) _cell_length_c 16.374(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.992(10) _cell_angle_gamma 90.00 _cell_volume 1845.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.129 _diffrn_ambient_temperature 173(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 Au .5000 .51255(3) .2500 .03008(11) Uani d S 1 . . Au S1 .46774(14) .50993(14) .10191(8) .0364(3) Uani d . 1 . . S C11 .3312(7) .6137(5) .0442(5) .044(2) Uani d U 1 . . C H11A .3396 .6790 .0845 .053 Uiso calc R 1 . . H H11B .3358 .6424 -.0113 .053 Uiso calc R 1 . . H C12 .1968(7) .5499(6) .0202(5) .056(2) Uani d U 1 . . C H12A .1784 .5433 .0743 .067 Uiso calc R 1 . . H H12B .1181 .5911 -.0279 .067 Uiso calc R 1 . . H C13 .2121(8) .4342(6) -.0125(5) .068(3) Uani d U 1 . . C H13A .2016 .4393 -.0756 .082 Uiso calc R 1 . . H H13B .1388 .3828 -.0123 .082 Uiso calc R 1 . . H C14 .3542(8) .3869(5) .0491(5) .047(2) Uani d U 1 . . C H14A .3911 .3414 .0136 .056 Uiso calc R 1 . . H H14B .3485 .3373 .0963 .056 Uiso calc R 1 . . H N .5000 .7692(6) .2500 .061(3) Uani d S 1 . . N S3 .62123(17) .83867(12) .24342(11) .0328(4) Uani d . 1 . . S O1 .6284(4) .8186(3) .1589(3) .0530(13) Uani d . 1 . . O O2 .7506(4) .8223(3) .3231(2) .0369(10) Uani d . 1 . . O C101 .5608(5) .9792(4) .2455(3) .0242(12) Uani d U 1 . . C C102 .6218(6) 1.0797(4) .2393(4) .0248(13) Uani d U 1 . . C H102 .7046 1.0794 .2314 .030 Uiso calc R 1 . . H C103 .5606(6) 1.1811(5) .2448(5) .0315(15) Uani d U 1 . . C H103 .6022 1.2514 .2414 .038 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 Au .03038(18) .02679(19) .02541(17) .000 .00517(13) .000 S1 .0418(8) .0326(8) .0296(7) .0023(8) .0108(6) .0022(8) C11 .069(5) .027(3) .022(4) .008(3) .006(4) .008(3) C12 .048(4) .065(4) .040(4) .015(3) .006(4) .011(3) C13 .069(6) .053(4) .053(5) -.019(4) -.001(4) -.006(4) C14 .072(5) .027(3) .039(5) -.010(3) .021(4) -.004(3) N .043(6) .019(4) .114(8) .000 .028(5) .000 S3 .0353(10) .0259(8) .0311(9) .0094(7) .0090(8) -.0029(7) O1 .064(3) .056(3) .028(2) .027(2) .010(2) -.005(2) O2 .036(2) .040(2) .027(2) .0150(19) .0059(19) -.0012(18) C101 .022(3) .021(3) .024(3) .002(2) .005(2) -.003(3) C102 .019(3) .037(3) .024(3) -.001(3) .015(3) .001(3) C103 .031(4) .024(3) .039(4) -.006(2) .015(3) .001(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 Au S1 . 2.2948(14) ? Au N . 3.009(7) ? S1 C11 . 1.815(6) ? S1 C14 . 1.839(6) ? C11 C12 . 1.512(9) ? C12 C13 . 1.494(9) ? C13 C14 . 1.514(9) ? N S3 . 1.574(4) ? S3 O1 . 1.438(4) ? S3 O2 . 1.440(4) ? S3 C101 . 1.775(5) ? C101 C102 . 1.372(7) ? C101 C101 6_656 1.372(9) ? C102 C103 . 1.379(7) ? C103 C103 6_656 1.380(12) ? _cod_database_code 2010511