#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012648.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_2012648 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m213 _journal_page_last m214 _publ_section_title ; A cyclic tetramer of [Ag(1,4,7-trithiacyclononane)]^+^, cyclo-tetrakis(\m-1,4,7-trithiacyclononane- \k^3^S^1^,S^4^,S^7^:\kS^1^)tetrasilver(I) tetrakis(trifluoromethanesulfonate) nitromethane disolvate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Yamaguchi, Tadashi' 'Yamazaki, Fumie' 'Ito, Tasuku' _chemical_formula_moiety 'Ag4 C24 H48 S12 4+ , 4C F3 SO3 - , 2C H3 N O2' _chemical_formula_sum 'C30 H54 Ag4 F12 N2 O16 S16' _chemical_formula_iupac '[Ag4 (C6 H12 S3)4] (C F3 SO3)4 , 2C H3 N O2' _chemical_formula_weight 1871.17 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 14.877(4) _cell_length_b 14.775(3) _cell_length_c 15.581(4) _cell_angle_alpha 90 _cell_angle_beta 115.80(2) _cell_angle_gamma 90 _cell_volume 3083.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 2.015 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 Ag1 0.05401(4) 0.21377(4) 0.47834(4) 0.0517(2) Uani d . 1.00 . . Ag Ag2 -0.19335(4) 0.01647(4) 0.28374(4) 0.0535(2) Uani d . 1.00 . . Ag S1 -0.10740(10) 0.16155(10) 0.33340(10) 0.0358(4) Uani d . 1.00 . . S S2 -0.06320(10) 0.34830(10) 0.48180(10) 0.0426(5) Uani d . 1.00 . . S S3 0.07860(10) 0.31350(10) 0.35500(10) 0.0459(5) Uani d . 1.00 . . S S4 -0.16740(10) -0.14170(10) 0.37080(10) 0.0371(4) Uani d . 1.00 . . S S5 -0.37840(10) -0.02620(10) 0.21350(10) 0.0551(5) Uani d . 1.00 . . S S6 -0.18840(10) -0.07940(10) 0.14770(10) 0.0516(5) Uani d . 1.00 . . S S7 0.1280(2) -0.0492(2) 0.4150(2) 0.0679(7) Uani d . 1.00 . . S S8 0.1314(2) 0.26720(10) 0.04220(10) 0.0647(6) Uani d . 1.00 . . S F1 0.1228(6) -0.1057(7) 0.2559(5) 0.168(4) Uani d . 1.00 . . F F2 0.2066(6) 0.0116(5) 0.3057(7) 0.150(3) Uani d . 1.00 . . F F3 0.2618(7) -0.1115(6) 0.3716(7) 0.173(4) Uani d . 1.00 . . F F4 0.0940(7) 0.1339(5) 0.1288(6) 0.162(4) Uani d . 1.00 . . F F5 -0.0325(5) 0.1991(6) 0.0293(6) 0.148(3) Uani d . 1.00 . . F F6 0.0489(5) 0.1110(5) -0.0205(6) 0.140(3) Uani d . 1.00 . . F O1 0.0512(9) 0.0123(7) 0.3740(9) 0.201(6) Uani d . 1.00 . . O O2 0.0872(6) -0.1348(6) 0.4172(5) 0.118(3) Uani d . 1.00 . . O O3 0.2059(7) -0.0209(9) 0.4964(7) 0.185(5) Uani d . 1.00 . . O O4 0.2260(5) 0.2289(6) 0.0633(6) 0.111(3) Uani d . 1.00 . . O O5 0.0804(6) 0.3009(6) -0.0525(4) 0.115(3) Uani d . 1.00 . . O O6 0.1268(6) 0.3239(4) 0.1134(4) 0.097(2) Uani d . 1.00 . . O O7 0.3610(6) -0.0804(5) 0.2178(5) 0.100(3) Uani d . 1.00 . . O O8 0.3540(8) 0.0229(6) 0.1258(7) 0.178(4) Uani d . 1.00 . . O N1 0.3186(6) -0.0429(5) 0.1434(6) 0.072(2) Uani d . 1.00 . . N C1 -0.1990(4) 0.2489(4) 0.3209(5) 0.041(2) Uani d . 1.00 . . C C2 -0.1826(5) 0.2925(4) 0.4143(5) 0.044(2) Uani d . 1.00 . . C C3 -0.0558(5) 0.4255(4) 0.3948(5) 0.041(2) Uani d . 1.00 . . C C4 0.0406(5) 0.4216(4) 0.3835(5) 0.049(2) Uani d . 1.00 . . C C5 -0.0274(5) 0.2831(5) 0.2433(5) 0.047(2) Uani d . 1.00 . . C C6 -0.0690(5) 0.1893(4) 0.2403(4) 0.043(2) Uani d . 1.00 . . C C7 -0.2942(5) -0.1550(5) 0.3608(5) 0.046(2) Uani d . 1.00 . . C C8 -0.3795(5) -0.1367(5) 0.2639(5) 0.048(2) Uani d . 1.00 . . C C9 -0.3922(6) -0.0543(6) 0.0949(5) 0.065(2) Uani d . 1.00 . . C C10 -0.3164(6) -0.1157(5) 0.0858(5) 0.056(2) Uani d . 1.00 . . C C11 -0.1259(5) -0.1776(5) 0.2153(5) 0.055(2) Uani d . 1.00 . . C C12 -0.1646(5) -0.2191(4) 0.2805(4) 0.045(2) Uani d . 1.00 . . C C13 0.1720(9) -0.0582(7) 0.3279(9) 0.095(4) Uani d . 1.00 . . C C14 0.0591(8) 0.1713(8) 0.0447(8) 0.090(4) Uani d . 1.00 . . C C15 0.2269(8) -0.0755(8) 0.0697(8) 0.099(4) Uani d . 1.00 . . C H1 -0.1955 0.2946 0.2796 0.0489 Uiso calc . 1.00 . . H H2 -0.2635 0.2222 0.2935 0.0489 Uiso calc . 1.00 . . H H3 -0.1893 0.2465 0.4538 0.0528 Uiso calc . 1.00 . . H H4 -0.2335 0.3365 0.4009 0.0528 Uiso calc . 1.00 . . H H5 -0.1094 0.4121 0.3347 0.0490 Uiso calc . 1.00 . . H H6 -0.0631 0.4853 0.4132 0.0490 Uiso calc . 1.00 . . H H7 0.0928 0.4417 0.4418 0.0592 Uiso calc . 1.00 . . H H8 0.0337 0.4625 0.3339 0.0592 Uiso calc . 1.00 . . H H9 -0.0793 0.3255 0.2322 0.0566 Uiso calc . 1.00 . . H H10 -0.0067 0.2874 0.1937 0.0566 Uiso calc . 1.00 . . H H11 -0.0191 0.1470 0.2446 0.0520 Uiso calc . 1.00 . . H H12 -0.1257 0.1825 0.1807 0.0520 Uiso calc . 1.00 . . H H13 -0.3007 -0.2155 0.3778 0.0548 Uiso calc . 1.00 . . H H14 -0.3011 -0.1146 0.4050 0.0548 Uiso calc . 1.00 . . H H15 -0.4402 -0.1424 0.2697 0.0582 Uiso calc . 1.00 . . H H16 -0.3773 -0.1812 0.2209 0.0582 Uiso calc . 1.00 . . H H17 -0.4556 -0.0824 0.0620 0.0781 Uiso calc . 1.00 . . H H18 -0.3912 0.0010 0.0642 0.0781 Uiso calc . 1.00 . . H H19 -0.3321 -0.1208 0.0200 0.0674 Uiso calc . 1.00 . . H H20 -0.3218 -0.1734 0.1100 0.0674 Uiso calc . 1.00 . . H H21 -0.1287 -0.2230 0.1710 0.0661 Uiso calc . 1.00 . . H H22 -0.0583 -0.1611 0.2533 0.0661 Uiso calc . 1.00 . . H H23 -0.1230 -0.2690 0.3121 0.0544 Uiso calc . 1.00 . . H H24 -0.2306 -0.2400 0.2429 0.0544 Uiso calc . 1.00 . . H H25 0.1774 -0.0297 0.0532 0.1193 Uiso calc . 1.00 . . H H26 0.2369 -0.0910 0.0153 0.1193 Uiso calc . 1.00 . . H H27 0.2056 -0.1275 0.0917 0.1193 Uiso calc . 1.00 . . 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 Ag1 0.0470(3) 0.0574(3) 0.0383(3) 0.0068(3) 0.0072(2) 0.0083(2) Ag2 0.0601(4) 0.0355(3) 0.0619(4) -0.0122(2) 0.0237(3) -0.0092(3) S1 0.0378(8) 0.0303(8) 0.0401(9) -0.0013(6) 0.0178(7) -0.0021(6) S2 0.0468(9) 0.0419(9) 0.0439(9) -0.0035(7) 0.0241(8) -0.0085(7) S3 0.0351(9) 0.0520(10) 0.0560(10) 0.0023(7) 0.0248(8) 0.0042(8) S4 0.0383(8) 0.0370(8) 0.0316(8) 0.0026(7) 0.0112(7) -0.0011(6) S5 0.0418(10) 0.0510(10) 0.0690(10) 0.0104(8) 0.0208(9) 0.0083(9) S6 0.0630(10) 0.0540(10) 0.0428(10) -0.0087(9) 0.0276(9) -0.0009(8) S7 0.0600(10) 0.0690(10) 0.0650(10) 0.0070(10) 0.0180(10) -0.0050(10) S8 0.0720(10) 0.0690(10) 0.0510(10) 0.0030(10) 0.0240(10) -0.0096(10) F1 0.164(7) 0.280(10) 0.085(4) -0.130(7) 0.075(5) -0.066(6) F2 0.138(6) 0.119(6) 0.228(9) -0.043(5) 0.113(7) 0.017(6) F3 0.162(7) 0.149(7) 0.240(10) 0.029(6) 0.121(8) -0.032(7) F4 0.250(10) 0.101(5) 0.150(7) -0.021(6) 0.106(7) 0.037(5) F5 0.084(4) 0.202(8) 0.174(7) -0.022(5) 0.071(5) -0.070(6) F6 0.153(6) 0.117(5) 0.193(7) -0.063(5) 0.115(6) -0.094(5) O1 0.210(10) 0.177(10) 0.260(10) 0.147(9) 0.140(10) 0.088(9) O2 0.150(7) 0.129(7) 0.091(5) -0.033(6) 0.067(5) 0.010(5) O3 0.107(7) 0.300(10) 0.140(8) -0.061(8) 0.048(6) -0.136(9) O4 0.053(4) 0.140(7) 0.127(6) 0.006(4) 0.028(4) -0.025(5) O5 0.153(7) 0.143(7) 0.055(4) 0.045(6) 0.051(4) 0.022(4) O6 0.146(6) 0.076(4) 0.071(4) 0.005(4) 0.051(4) -0.021(3) O7 0.125(6) 0.094(5) 0.072(4) 0.005(4) 0.035(4) 0.015(4) O8 0.183(10) 0.110(7) 0.167(9) -0.051(7) 0.006(7) 0.063(7) N1 0.078(5) 0.056(4) 0.077(5) 0.000(4) 0.030(4) 0.008(4) C1 0.030(3) 0.041(4) 0.050(4) -0.005(3) 0.017(3) -0.001(3) C2 0.043(4) 0.040(4) 0.056(4) -0.003(3) 0.029(3) -0.002(3) C3 0.042(4) 0.032(3) 0.047(4) -0.003(3) 0.018(3) -0.005(3) C4 0.048(4) 0.042(4) 0.058(4) -0.010(3) 0.023(3) 0.003(3) C5 0.054(4) 0.049(4) 0.047(4) 0.004(3) 0.030(3) -0.001(3) C6 0.056(4) 0.044(4) 0.036(4) 0.005(3) 0.026(3) 0.001(3) C7 0.047(4) 0.048(4) 0.052(4) 0.000(3) 0.030(3) 0.004(3) C8 0.036(4) 0.054(4) 0.056(4) -0.005(3) 0.021(3) 0.002(3) C9 0.048(4) 0.067(5) 0.054(5) 0.000(4) -0.002(4) 0.011(4) C10 0.070(5) 0.054(4) 0.034(4) -0.005(4) 0.013(3) 0.001(3) C11 0.057(4) 0.060(5) 0.055(4) 0.004(4) 0.030(4) -0.011(4) C12 0.058(4) 0.037(4) 0.036(3) 0.011(3) 0.016(3) -0.004(3) C13 0.103(8) 0.056(6) 0.140(10) -0.022(6) 0.070(8) -0.036(6) C14 0.085(7) 0.101(8) 0.103(8) -0.024(6) 0.059(7) -0.028(7) C15 0.081(7) 0.108(8) 0.096(8) -0.002(6) 0.026(6) -0.012(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 S1 . . 2.596(2) yes Ag1 S2 . . 2.660(2) yes Ag1 S3 . . 2.571(2) yes Ag1 S4 . 3_556 2.460(2) yes Ag2 S1 . . 2.443(2) yes Ag2 S4 . . 2.645(2) yes Ag2 S5 . . 2.560(2) yes Ag2 S6 . . 2.577(2) yes S1 C1 . . 1.824(6) no S1 C6 . . 1.822(6) no S2 C2 . . 1.821(7) no S2 C3 . . 1.811(7) no S3 C4 . . 1.814(7) no S3 C5 . . 1.824(7) no S4 C7 . . 1.834(7) no S4 C12 . . 1.828(6) no S5 C8 . . 1.814(7) no S5 C9 . . 1.816(9) no S6 C10 . . 1.801(8) no S6 C11 . . 1.796(8) no S7 O1 . . 1.381(8) no S7 O2 . . 1.410(8) no S7 O3 . . 1.359(8) no S7 C13 . . 1.750(10) no S8 O4 . . 1.417(7) no S8 O5 . . 1.423(6) no S8 O6 . . 1.415(6) no S8 C14 . . 1.790(10) no F1 C13 . . 1.250(10) no F2 C13 . . 1.260(10) no F3 C13 . . 1.440(10) no F4 C14 . . 1.300(10) no F5 C14 . . 1.340(10) no F6 C14 . . 1.310(10) no O7 N1 . . 1.188(9) no O8 N1 . . 1.193(10) no N1 C15 . . 1.430(10) no C1 C2 . . 1.511(9) no C1 H1 . . 0.950 no C1 H2 . . 0.950 no C2 H3 . . 0.950 no C2 H4 . . 0.950 no C3 C4 . . 1.520(9) no C3 H5 . . 0.950 no C3 H6 . . 0.950 no C4 H7 . . 0.950 no C4 H8 . . 0.950 no C5 C6 . . 1.511(9) no C5 H9 . . 0.950 no C5 H10 . . 0.950 no C6 H11 . . 0.950 no C6 H12 . . 0.950 no C7 C8 . . 1.516(9) no C7 H13 . . 0.950 no C7 H14 . . 0.950 no C8 H15 . . 0.950 no C8 H16 . . 0.950 no C9 C10 . . 1.500(10) no C9 H17 . . 0.950 no C9 H18 . . 0.950 no C10 H19 . . 0.950 no C10 H20 . . 0.950 no C11 C12 . . 1.500(10) no C11 H21 . . 0.950 no C11 H22 . . 0.950 no C12 H23 . . 0.950 no C12 H24 . . 0.950 no C15 H25 . . 0.950 no C15 H26 . . 0.950 no C15 H27 . . 0.950 no _cod_database_code 2012648