#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006476.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_2006476 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1307 _journal_page_last 1310 _publ_section_title ; 2,13-Dithia[3]metacyclo[3](2,3)-naphthalenophane and 2,13-Dithia[3]metacyclo[3](1,7)-naphthalenophane ; _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 'Jones, Peter G.' "Ku\'s, Piotr" _chemical_formula_sum 'C20 H18 S2' _chemical_formula_weight 322.46 _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 19.604(2) _cell_length_b 9.7659(12) _cell_length_c 17.8787(18) _cell_angle_alpha 90.00 _cell_angle_beta 105.524(8) _cell_angle_gamma 90.00 _cell_volume 3298.1(6) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.299 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0354 _refine_ls_wR_factor_obs .0934 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .80548(9) .42555(18) .61392(10) .0456(4) Uani d . 1 . C H1A .7753 .3439 .5973 .055 Uiso calc R 1 . H H1B .8535 .4039 .6091 .055 Uiso calc R 1 . H S2 .76915(2) .56911(4) .54973(2) .03799(12) Uani d . 1 . S C3 .69794(7) .62890(15) .58811(8) .0306(3) Uani d . 1 . C H3A .7187 .6572 .6426 .037 Uiso calc R 1 . H H3B .6774 .7118 .5587 .037 Uiso calc R 1 . H C4 .63775(7) .52988(14) .58664(8) .0248(3) Uani d . 1 . C C5 .61580(7) .43933(14) .52603(8) .0274(3) Uani d . 1 . C H5 .6396 .4389 .4862 .033 Uiso calc R 1 . H C5' .55919(7) .34692(14) .52069(8) .0267(3) Uani d . 1 . C C6 .53663(8) .25318(15) .45833(9) .0346(3) Uani d . 1 . C H6 .5595 .2527 .4177 .042 Uiso calc R 1 . H C7 .48259(8) .16363(16) .45583(10) .0398(4) Uani d . 1 . C H7 .4685 .1009 .4139 .048 Uiso calc R 1 . H C8 .44784(8) .16396(16) .51503(10) .0397(4) Uani d . 1 . C H8 .4105 .1009 .5130 .048 Uiso calc R 1 . H C9 .46721(7) .25413(15) .57559(10) .0354(3) Uani d . 1 . C H9 .4427 .2541 .6148 .042 Uiso calc R 1 . H C9' .52373(7) .34791(14) .58045(8) .0274(3) Uani d . 1 . C C10 .54697(7) .44073(14) .64243(8) .0291(3) Uani d . 1 . C H10 .5236 .4414 .6827 .035 Uiso calc R 1 . H C11 .60200(7) .53019(14) .64695(8) .0263(3) Uani d . 1 . C C12 .62261(8) .62952(16) .71460(8) .0342(3) Uani d . 1 . C H12A .5904 .7093 .7025 .041 Uiso calc R 1 . H H12B .6710 .6632 .7182 .041 Uiso calc R 1 . H S13 .62111(2) .56448(5) .80926(2) .04112(13) Uani d . 1 . S C14 .68317(9) .42090(17) .82338(9) .0395(4) Uani d . 1 . C H14A .6962 .3938 .8788 .047 Uiso calc R 1 . H H14B .6595 .3417 .7925 .047 Uiso calc R 1 . H C15 .74921(8) .45471(15) .80000(9) .0334(3) Uani d . 1 . C C16 .80325(9) .53547(17) .84567(10) .0420(4) Uani d . 1 . C H16 .8009 .5645 .8956 .050 Uiso calc R 1 . H C17 .85999(9) .57329(17) .81857(11) .0479(5) Uani d . 1 . C H17 .8974 .6253 .8509 .057 Uiso calc R 1 . H C18 .86309(8) .53621(17) .74444(11) .0458(4) Uani d . 1 . C H18 .9017 .5657 .7258 .055 Uiso calc R 1 . H C19 .80973(8) .45590(15) .69735(10) .0360(3) Uani d . 1 . C C20 .75479(8) .41220(15) .72743(8) .0313(3) Uani d . 1 . C H20 .7201 .3516 .6976 .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 C1 .0413(9) .0463(10) .0548(10) .0113(8) .0225(8) .0063(8) S2 .0323(2) .0496(2) .0370(2) -.00535(17) .01770(16) .00705(17) C3 .0272(7) .0308(7) .0339(7) -.0023(6) .0083(6) .0056(6) C4 .0204(6) .0272(6) .0259(6) .0008(5) .0045(5) .0060(5) C5 .0272(7) .0309(7) .0251(6) .0004(6) .0085(5) .0051(5) C5' .0240(6) .0263(7) .0274(6) .0027(5) .0028(5) .0058(5) C6 .0380(8) .0315(8) .0323(7) .0008(6) .0059(6) .0007(6) C7 .0381(8) .0278(7) .0456(9) -.0013(6) -.0027(7) -.0006(7) C8 .0262(7) .0285(7) .0592(10) -.0033(6) .0022(7) .0078(7) C9 .0231(7) .0327(8) .0511(9) .0022(6) .0114(6) .0089(7) C9' .0199(6) .0268(7) .0345(7) .0037(5) .0057(5) .0072(6) C10 .0238(7) .0341(7) .0321(7) .0050(6) .0121(6) .0046(6) C11 .0254(6) .0272(7) .0258(6) .0039(5) .0060(5) .0016(5) C12 .0386(8) .0334(8) .0315(7) .0016(7) .0112(6) -.0031(6) S13 .0458(2) .0518(3) .0306(2) -.00183(19) .01860(17) -.00781(17) C14 .0484(9) .0401(9) .0298(7) -.0043(7) .0102(7) .0048(6) C15 .0362(8) .0280(7) .0314(7) .0006(6) .0011(6) .0066(6) C16 .0470(10) .0351(8) .0346(8) -.0011(7) -.0052(7) .0057(6) C17 .0376(9) .0373(9) .0541(10) -.0062(7) -.0130(8) .0094(8) C18 .0261(8) .0413(9) .0660(12) .0013(7) .0055(8) .0198(8) C19 .0297(7) .0327(8) .0440(8) .0094(6) .0071(7) .0116(6) C20 .0285(7) .0273(7) .0342(7) .0029(6) .0015(6) .0057(6) 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 C1 C19 . 1.501(2) y C1 S2 . 1.8310(18) y S2 C3 . 1.8093(15) y C3 C4 . 1.5204(19) y C4 C5 . 1.3754(19) ? C4 C11 . 1.4347(19) y C5 C5' . 1.4137(19) ? C5' C6 . 1.419(2) ? C5' C9' . 1.4221(19) ? C6 C7 . 1.365(2) ? C7 C8 . 1.404(2) ? C8 C9 . 1.368(2) ? C9 C9' . 1.4221(19) ? C9' C10 . 1.410(2) ? C10 C11 . 1.3737(19) ? C11 C12 . 1.518(2) y C12 S13 . 1.8152(15) y S13 C14 . 1.8292(17) y C14 C15 . 1.500(2) y C15 C20 . 1.394(2) y C15 C16 . 1.396(2) ? C16 C17 . 1.377(3) ? C17 C18 . 1.391(3) ? C18 C19 . 1.395(2) ? C19 C20 . 1.393(2) y _cod_database_code 2006476