#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000019.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_2000019 _chemical_formula_sum 'C33 H45 Ag1 Cl1 N1 O7 S3' _journal_volume 2 _journal_year 2002 _journal_page_first 101 _journal_name_full 'Cryst.Growth Des.' loop_ _publ_author_name "Banglin Chen" "S.Lee" "D.Venkataraman" "F.J.DiSalvo" "E.Lobkovsky" "M.Nakayama" _cell_volume 1707.965 _exptl_crystal_colour 'colorless' _diffrn_ambient_temperature 173 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_gt 0.0599 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.033(4) _cell_length_b 12.524(4) _cell_length_c 13.345(4) _cell_angle_alpha 70.404(8) _cell_angle_beta 87.048(8) _cell_angle_gamma 79.495(8) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Ag 1.59 Cl 0.99 N 0.68 O 0.68 S 1.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ag1 Ag 0.26601(5) 0.23403(5) 0.12596(5) S1 S 0.25083(18) 0.36832(17) -0.06046(16) S2 S -0.08206(17) -0.27399(18) -0.24110(18) S3 S 0.46769(16) 0.16574(16) -0.76877(14) Cl1 Cl -0.74431(19) -0.41126(18) 0.12952(19) O1 O 0.2554(5) 0.0385(5) 0.1322(5) O2 O -0.6711(10) -0.3924(10) 0.2035(8) O3 O -0.8679(7) -0.3672(6) 0.1368(10) O4 O -0.7314(6) -0.5313(5) 0.1503(6) O5 O -0.7003(7) -0.3568(6) 0.0261(6) N1 N 0.2242(6) 0.0940(6) -0.3452(5) C1 C 0.3584(9) -0.0255(11) 0.0979(12) H1 H 0.41510 0.02650 0.05810 H2 H 0.40360 -0.08400 0.16030 C2 C 0.3191(9) -0.0796(12) 0.0327(11) H3 H 0.35970 -0.16130 0.05470 H4 H 0.34070 -0.04150 -0.04220 C3 C 0.1836(8) -0.0714(8) 0.0430(8) H5 H 0.16140 -0.14860 0.07630 H6 H 0.14240 -0.03450 -0.02740 C4 C 0.1482(9) 0.0010(9) 0.1122(8) H7 H 0.08440 0.06810 0.07620 H8 H 0.11420 -0.04440 0.18000 C5 C 0.2530(6) 0.2846(6) -0.1433(6) C6 C 0.1438(7) 0.2463(7) -0.1496(6) H9 H 0.07450 0.26410 -0.10910 C7 C 0.1363(6) 0.1823(7) -0.2148(6) H10 H 0.06180 0.15540 -0.21750 C8 C 0.2359(7) 0.1561(6) -0.2772(5) C9 C 0.3438(7) 0.1936(7) -0.2693(6) H11 H 0.41340 0.17500 -0.30920 C10 C 0.3527(7) 0.2583(6) -0.2038(6) H12 H 0.42750 0.28450 -0.20050 C11 C 0.393(1) 0.4209(9) -0.0897(8) H13 H 0.39040 0.47440 -0.16280 H14 H 0.46100 0.35610 -0.08180 H15 H 0.40570 0.46100 -0.04040 C12 C 0.0088(6) -0.1662(6) -0.2629(6) C13 C -0.0244(7) -0.0671(7) -0.3480(6) H16 H -0.09510 -0.05850 -0.38960 C14 C 0.0444(7) 0.0196(7) -0.3732(6) H17 H 0.02010 0.08820 -0.43130 C15 C 0.1491(7) 0.0070(7) -0.3141(6) C16 C 0.1791(6) -0.0891(7) -0.2263(6) H18 H 0.24800 -0.09580 -0.18340 C17 C 0.1109(7) -0.1760(7) -0.1995(6) H19 H 0.13260 -0.24220 -0.13850 C18 C 0.0127(9) -0.3984(8) -0.1577(9) H20 H 0.08580 -0.41880 -0.19690 H21 H 0.03840 -0.38310 -0.09530 H22 H -0.03340 -0.46220 -0.13450 C19 C 0.3987(6) 0.1504(6) -0.6421(5) C20 C 0.3621(7) 0.2409(7) -0.6023(6) H23 H 0.37640 0.31590 -0.64260 C21 C 0.3052(7) 0.2221(7) -0.5044(6) H24 H 0.28080 0.28460 -0.47840 C22 C 0.2832(6) 0.1145(7) -0.4443(6) C23 C 0.3199(6) 0.0243(6) -0.4842(6) H25 H 0.30570 -0.05070 -0.44390 C24 C 0.3763(6) 0.0429(6) -0.5813(5) H26 H 0.40040 -0.01980 -0.60720 C25 C 0.5393(7) 0.2901(7) -0.7968(6) H27 H 0.61800 0.26840 -0.75810 H28 H 0.48500 0.34890 -0.77420 H29 H 0.55390 0.32090 -0.87340 O6? O 0.8590(16) 0.5246(15) 0.4927(17) C26? C 0.9453(17) 0.5491(18) 0.4175(14) C27? C 0.9312(16) 0.5101(17) 0.5715(14) O7 O 0.7166(15) 0.3486(17) 0.3844(13) C28 C 0.742(2) 0.2443(15) 0.5750(17) H30 H 0.79550 0.26050 0.62360 H31 H 0.72700 0.16420 0.60620 C29 C 0.6172(18) 0.334(2) 0.5477(15) H32 H 0.54590 0.29520 0.55230 H33 H 0.60430 0.37970 0.59680 C30 C 0.6338(15) 0.4083(17) 0.4385(17) H34 H 0.55330 0.43480 0.40070 H35 H 0.66550 0.47700 0.43960 C31 C 0.7928(17) 0.2667(16) 0.4696(19) H36 H 0.81210 0.19290 0.45510 H37 H 0.87150 0.29420 0.46900 S2A S 0.08206(17) 0.27399(18) 0.24110(18) S3* S 0.46769(16) 0.16574(16) 0.23123(14) Ag1A Ag -0.26601(5) -0.23403(5) -0.12596(5) Ag1* Ag 0.26601(5) 0.23403(5) -0.87404(5)