#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008459.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_2008459 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 801 _journal_page_last 806 _publ_section_title ; Capped-porphyrin precursors ; loop_ _publ_author_name 'Jene, Paul G.' 'Chan, David S.' 'Cooke, Bethany L.' 'Ibers, James A.' _chemical_formula_moiety 'C16 H16 O5 S, 0.5H2 O1' _chemical_formula_sum 'C16 H17 O5.5 S' _[local]_cod_chemical_formula_sum_orig 'C16 H17 O5.50 S' _chemical_formula_iupac 'C16 H16 O5 S, 0.5H2 O1' _chemical_formula_weight 329.36 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.4150(10) _cell_length_b 6.6930(10) _cell_length_c 31.692(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3057.5(4) _cell_formula_units_Z 8 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 1.427 _diffrn_ambient_temperature 153(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 S1 .59887(4) .64604(9) .047174(18) .02932(18) Uani d . 1 . . S O1 .35744(13) .7374(3) .21591(5) .0460(5) Uani d . 1 . . O O2 .34090(10) .7767(2) .09099(4) .0273(4) Uani d . 1 . . O O3 .49030(10) .6285(2) .04401(4) .0265(4) Uani d . 1 . . O O4 .63282(12) .7600(2) .01223(5) .0384(4) Uani d . 1 . . O O5 .62923(11) .4453(2) .05279(5) .0389(4) Uani d . 1 . . O O6 .5000 .4850(4) .2500 .0667(9) Uani d S 1 . . O C1 .34989(18) .7538(3) .17782(7) .0339(6) Uani d . 1 . . C H1A .4051 .7620 .1616 .041 Uiso calc R 1 . . H C2 .26137(16) .7618(3) .15553(7) .0256(5) Uani d . 1 . . C C3 .17858(17) .7584(3) .17811(7) .0322(6) Uani d . 1 . . C H3A .1805 .7545 .2081 .039 Uiso calc R 1 . . H C4 .09371(18) .7604(4) .15788(8) .0366(6) Uani d . 1 . . C H4B .0377 .7570 .1737 .044 Uiso calc R 1 . . H C5 .09162(17) .7676(3) .11444(7) .0321(6) Uani d . 1 . . C H5B .0334 .7686 .1004 .038 Uiso calc R 1 . . H C6 .17218(16) .7735(3) .09089(7) .0262(5) Uani d . 1 . . C H6A .1693 .7797 .0610 .031 Uiso calc R 1 . . H C7 .25746(16) .7703(3) .11136(7) .0250(5) Uani d . 1 . . C C8 .34115(15) .7817(3) .04599(7) .0261(5) Uani d . 1 . . C H8A .3026 .8938 .0357 .031 Uiso calc R 1 . . H H8B .3158 .6554 .0345 .031 Uiso calc R 1 . . H C9 .43942(16) .8086(3) .03246(7) .0280(6) Uani d . 1 . . C H9A .4425 .8298 .0016 .034 Uiso calc R 1 . . H H9B .4668 .9264 .0466 .034 Uiso calc R 1 . . H C10 .61654(15) .7830(3) .09353(7) .0263(5) Uani d . 1 . . C C11 .59672(16) .6950(3) .13226(7) .0307(6) Uani d . 1 . . C H11A .5740 .5619 .1335 .037 Uiso calc R 1 . . H C12 .61042(17) .8028(4) .16883(7) .0345(6) Uani d . 1 . . C H12A .5972 .7426 .1953 .041 Uiso calc R 1 . . H C13 .64346(16) .9991(3) .16764(7) .0321(6) Uani d . 1 . . C C14 .66244(16) 1.0838(4) .12852(7) .0313(6) Uani d . 1 . . C H14A .6848 1.2172 .1272 .038 Uiso calc R 1 . . H C15 .64941(15) .9776(3) .09151(7) .0278(6) Uani d . 1 . . C H15A .6628 1.0373 .0650 .033 Uiso calc R 1 . . H C16 .65870(18) 1.1144(4) .20792(7) .0434(7) Uani d . 1 . . C H16A .7148 1.0652 .2220 .065 Uiso calc R 1 . . H H16B .6051 1.0964 .2266 .065 Uiso calc R 1 . . H H16C .6661 1.2566 .2014 .065 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 S1 .0273(3) .0356(3) .0251(3) .0005(3) .0017(3) -.0051(3) O1 .0553(13) .0546(12) .0280(11) .0096(10) -.0097(8) .0022(8) O2 .0284(10) .0316(9) .0219(9) -.0005(7) .0006(6) -.0004(7) O3 .0253(9) .0260(8) .0284(8) -.0012(7) -.0003(7) -.0017(7) O4 .0354(10) .0544(11) .0254(9) -.0072(9) .0064(7) -.0060(8) O5 .0387(11) .0376(10) .0404(11) .0101(8) -.0034(8) -.0086(8) O6 .068(2) .063(2) .069(2) .000 -.0106(16) .000 C1 .0374(16) .0338(14) .0306(15) .0054(12) -.0024(11) -.0020(11) C2 .0317(14) .0197(12) .0254(13) .0023(10) -.0002(10) .0017(10) C3 .0414(16) .0301(13) .0251(14) .0032(12) .0039(11) .0012(11) C4 .0328(15) .0381(14) .0390(16) .0024(12) .0101(12) -.0016(12) C5 .0303(14) .0313(13) .0346(14) .0009(11) -.0012(11) -.0019(11) C6 .0304(14) .0231(13) .0251(13) .0012(10) -.0009(10) .0005(10) C7 .0280(13) .0190(12) .0279(13) -.0004(10) .0034(10) -.0018(9) C8 .0271(13) .0278(12) .0235(12) .0003(10) -.0009(10) -.0006(10) C9 .0328(14) .0254(13) .0259(13) -.0010(10) -.0011(10) .0041(10) C10 .0218(13) .0349(14) .0223(12) .0005(10) -.0009(9) -.0024(10) C11 .0299(14) .0340(13) .0282(13) -.0037(11) -.0003(11) .0017(10) C12 .0334(15) .0469(16) .0233(13) -.0019(12) .0024(10) .0038(11) C13 .0247(14) .0419(16) .0297(14) .0038(11) -.0023(10) -.0076(11) C14 .0285(14) .0309(13) .0344(14) .0000(11) -.0015(11) -.0034(11) C15 .0243(14) .0355(15) .0237(13) .0012(11) .0002(10) .0025(10) C16 .0420(17) .0560(18) .0323(15) -.0014(14) -.0022(12) -.0129(13) 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 S1 O5 . 1.4243(16) yes S1 O4 . 1.4311(16) yes S1 O3 . 1.5726(15) yes S1 C10 . 1.750(2) yes O1 C1 . 1.217(3) yes O6 O1 . 2.871(2) yes O2 C7 . 1.366(3) yes O2 C8 . 1.426(2) yes O3 C9 . 1.458(2) yes C1 C2 . 1.460(3) yes C2 C3 . 1.392(3) no C2 C7 . 1.402(3) no C3 C4 . 1.381(3) no C4 C5 . 1.378(3) no C5 C6 . 1.381(3) no C6 C7 . 1.390(3) no C8 C9 . 1.491(3) yes C10 C15 . 1.387(3) no C10 C11 . 1.391(3) no C11 C12 . 1.380(3) no C12 C13 . 1.397(3) no C13 C14 . 1.391(3) no C13 C16 . 1.508(3) no C14 C15 . 1.384(3) no