#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010511.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010511 loop_ _publ_author_name 'Friedrichs, Steffi' 'Jones, Peter G.' _publ_section_title ; Polysulfonylamines. CXX. Bis(tetrahydrothiophene-S)gold(I) benzene-1,2-disulfonimidate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 56 _journal_page_last 57 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Au (C4 H8 S1)2] (C6 H4 N O4 S2)' _chemical_formula_moiety 'C8 H16 Au S2 1+, C6 H4 N O4 S2 -' _chemical_formula_sum 'C14 H20 Au N O4 S4' _chemical_formula_weight 591.52 _chemical_name_systematic ; Bis(tetrahydrothiophene)gold(I) (ortho-benzodisulfonyl)amide ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 115.992(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.6943(16) _cell_length_b 11.7250(18) _cell_length_c 16.374(3) _cell_measurement_reflns_used 53 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 11.35 _cell_measurement_theta_min 2.75 _cell_volume 1845.5(5) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP (Siemens, 1994b)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .039 _diffrn_reflns_av_sigmaI/netI .0652 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 3205 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 3.17 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 247 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 8.443 _exptl_absorpt_correction_T_max .509 _exptl_absorpt_correction_T_min .382 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(XEMP; Siemens, 1994a)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.129 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1144 _exptl_crystal_size_max .16 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .08 _refine_diff_density_max .51 _refine_diff_density_min -.48 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .843 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 1619 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all .841 _refine_ls_R_factor_all .044 _refine_ls_R_factor_gt .029 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0108P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .044 _reflns_number_gt 1307 _reflns_number_total 1619 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bm1354.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2010511 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' 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) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle S1 Au S1 6_656 . 178.47(9) S1 Au N 6_656 . 90.77(4) S1 Au N . . 90.77(4) C11 S1 C14 . . 93.8(3) C11 S1 Au . . 104.8(2) C14 S1 Au . . 105.6(3) C12 C11 S1 . . 105.1(4) C13 C12 C11 . . 107.5(7) C12 C13 C14 . . 109.2(6) C13 C14 S1 . . 106.8(4) S3 N S3 . 6_656 117.7(4) S3 N Au . . 121.2(2) S3 N Au 6_656 . 121.2(2) O1 S3 O2 . . 114.5(3) O1 S3 N . . 112.0(2) O2 S3 N . . 111.2(2) O1 S3 C101 . . 110.1(2) O2 S3 C101 . . 108.7(2) N S3 C101 . . 99.3(3) C102 C101 C101 . 6_656 120.8(3) C102 C101 S3 . . 127.4(4) C101 C101 S3 6_656 . 111.85(17) C101 C102 C103 . . 118.8(5) C102 C103 C103 . 6_656 120.4(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C103 H103 O2 8_656 .95 2.40 3.165(7) 138 y C11 H11B O2 4_464 .99 2.49 3.416(8) 156 y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion S1 Au S1 C11 6_656 . 134.2(2) N Au S1 C11 . . -45.8(2) S1 Au S1 C14 6_656 . 35.8(2) N Au S1 C14 . . -144.2(2) C14 S1 C11 C12 . . 23.5(5) Au S1 C11 C12 . . -83.8(5) S1 C11 C12 C13 . . -41.5(7) C11 C12 C13 C14 . . 43.5(8) C12 C13 C14 S1 . . -24.5(8) C11 S1 C14 C13 . . .1(5) Au S1 C14 C13 . . 106.6(5) S1 Au N S3 6_656 . 112.35(8) S1 Au N S3 . . -67.65(8) S1 Au N S3 6_656 6_656 -67.65(8) S1 Au N S3 . 6_656 112.35(8) S3 N S3 O1 6_656 . -116.7(2) Au N S3 O1 . . 63.3(2) S3 N S3 O2 6_656 . 113.7(2) Au N S3 O2 . . -66.3(2) S3 N S3 C101 6_656 . -.57(15) Au N S3 C101 . . 179.43(15) O1 S3 C101 C102 . . -60.6(5) O2 S3 C101 C102 . . 65.5(5) N S3 C101 C102 . . -178.2(5) O1 S3 C101 C101 . 6_656 119.5(5) O2 S3 C101 C101 . 6_656 -114.4(5) N S3 C101 C101 . 6_656 1.9(5) C101 C101 C102 C103 6_656 . 1.7(9) S3 C101 C102 C103 . . -178.2(4) C101 C102 C103 C103 . 6_656 -.8(11) _cod_database_fobs_code 2010511 _journal_paper_doi 10.1107/S0108270199013086