#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006477.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_2006477 _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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' 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+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.846(2) _cell_length_b 13.178(3) _cell_length_c 13.876(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.28(2) _cell_angle_gamma 90.00 _cell_volume 1586.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.350 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0513 _refine_ls_wR_factor_obs .1147 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 .0991(4) .4128(3) .1183(3) .0445(10) Uani d . 1 . C H1A .0611 .3461 .1359 .053 Uiso calc R 1 . H H1B .0532 .4260 .0484 .053 Uiso calc R 1 . H S2 .03350(11) .50952(7) .19302(8) .0446(3) Uani d . 1 . S C3 .1074(4) .4605(3) .3168(3) .0442(10) Uani d . 1 . C H3A .0189 .4423 .3474 .053 Uiso calc R 1 . H H3B .1663 .3975 .3113 .053 Uiso calc R 1 . H C4 .2086(4) .5329(2) .3828(3) .0354(8) Uani d . 1 . C C5 .1575(5) .5794(3) .4612(3) .0409(9) Uani d . 1 . C H5 .0549 .5681 .4699 .049 Uiso calc R 1 . H C6 .2541(5) .6415(3) .5262(3) .0475(10) Uani d . 1 . C H6 .2187 .6708 .5802 .057 Uiso calc R 1 . H C6' .4069(4) .6615(2) .5122(2) .0327(8) Uani d . 1 . C C7 .5079(5) .7235(3) .5783(3) .0468(10) Uani d . 1 . C H7 .4738 .7529 .6328 .056 Uiso calc R 1 . H C8 .6533(5) .7414(3) .5650(3) .0468(10) Uani d . 1 . C H8 .7216 .7818 .6108 .056 Uiso calc R 1 . H C9 .7026(4) .6998(3) .4831(2) .0385(9) Uani d . 1 . C H9 .8040 .7147 .4742 .046 Uiso calc R 1 . H C10 .6114(4) .6391(2) .4156(2) .0317(8) Uani d . 1 . C C10' .4567(4) .6167(2) .4301(2) .0345(8) Uani d . 1 . C C11 .3564(4) .5530(2) .3675(2) .0366(9) Uani d . 1 . C H11 .3898 .5227 .3132 .044 Uiso calc R 1 . H C12 .6685(4) .6002(3) .3286(2) .0350(8) Uani d . 1 . C H12A .6368 .5286 .3164 .042 Uiso calc R 1 . H H12B .7825 .6032 .3413 .042 Uiso calc R 1 . H S13 .58950(11) .67682(7) .22060(6) .0381(3) Uani d . 1 . S C14 .6024(4) .5896(3) .1199(2) .0386(9) Uani d . 1 . C H14A .5598 .6229 .0565 .046 Uiso calc R 1 . H H14B .7120 .5736 .1209 .046 Uiso calc R 1 . H C15 .5152(4) .4924(3) .1280(2) .0320(8) Uani d . 1 . C C16 .5930(4) .4023(3) .1558(2) .0365(8) Uani d . 1 . C H16 .7021 .3997 .1647 .044 Uiso calc R 1 . H C17 .5100(4) .3163(3) .1705(2) .0403(9) Uani d . 1 . C H17 .5633 .2546 .1889 .048 Uiso calc R 1 . H C18 .3520(4) .3186(3) .1588(2) .0351(8) Uani d . 1 . C H18 .2976 .2593 .1709 .042 Uiso calc R 1 . H C19 .2721(4) .4077(2) .1294(2) .0316(8) Uani d . 1 . C C20 .3551(4) .4929(2) .1130(2) .0326(8) Uani d . 1 . C H20 .3011 .5535 .0910 .039 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 .043(2) .038(2) .047(2) -.0050(18) -.0057(18) .0026(18) S2 .0359(5) .0399(5) .0565(6) .0086(4) .0056(4) .0097(5) C3 .052(2) .033(2) .050(2) -.0010(18) .0153(19) .0074(17) C4 .040(2) .0283(18) .040(2) .0003(16) .0142(17) .0098(16) C5 .050(2) .0294(19) .046(2) -.0035(17) .0151(19) .0113(17) C6 .078(3) .0301(19) .039(2) .012(2) .023(2) .0106(17) C6' .053(2) .0194(16) .0260(18) .0019(16) .0091(16) .0047(14) C7 .080(3) .0277(19) .032(2) .001(2) .008(2) .0025(16) C8 .072(3) .0302(19) .033(2) -.005(2) -.002(2) -.0007(17) C9 .047(2) .0305(19) .035(2) -.0021(16) .0020(17) .0058(16) C10 .036(2) .0261(17) .0317(19) -.0003(15) .0034(15) .0088(15) C10' .050(2) .0209(17) .0290(18) .0044(16) -.0015(16) .0048(14) C11 .055(2) .0242(18) .0307(19) .0040(17) .0098(18) .0011(15) C12 .036(2) .0305(18) .0351(19) .0002(16) -.0010(16) .0031(16) S13 .0497(6) .0297(5) .0322(5) -.0019(4) .0016(4) .0024(4) C14 .037(2) .046(2) .032(2) .0014(17) .0064(16) -.0016(17) C15 .0371(19) .0344(18) .0248(17) .0021(16) .0066(15) -.0062(15) C16 .037(2) .043(2) .0305(19) .0099(18) .0079(16) -.0031(17) C17 .056(2) .0301(19) .0332(19) .0143(18) .0049(18) .0003(16) C18 .048(2) .0277(18) .0281(18) -.0015(17) .0039(16) -.0054(15) C19 .038(2) .0314(18) .0229(17) -.0006(16) -.0004(15) -.0040(14) C20 .041(2) .0278(18) .0267(17) .0052(16) .0002(15) -.0035(14) 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 . 1.509(5) y C1 S2 . 1.809(4) y S2 C3 . 1.832(4) y C3 C4 . 1.493(5) y C4 C11 . 1.390(5) y C4 C5 . 1.399(5) ? C5 C6 . 1.383(5) ? C6 C6' . 1.427(5) ? C6' C7 . 1.410(5) ? C6' C10' . 1.427(5) ? C7 C8 . 1.355(6) ? C8 C9 . 1.405(5) ? C9 C10 . 1.369(5) ? C10 C10' . 1.452(5) y C10 C12 . 1.487(5) y C10' C11 . 1.395(5) y C12 S13 . 1.828(3) y S13 C14 . 1.830(4) y C14 C15 . 1.511(5) y C15 C16 . 1.388(5) ? C15 C20 . 1.391(5) y C16 C17 . 1.387(5) ? C17 C18 . 1.375(5) ? C18 C19 . 1.390(5) ? C19 C20 . 1.384(5) y _cod_database_code 2006477