#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011407.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_2011407 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1234 _journal_page_last 1235 _publ_section_title ; Bis(4-propargyloxy-3-quinolylthio)methane ; _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 'Boryczka, Stanis\/law' 'Schreurs, Antoine M. M.' 'Kroon, Jan' 'Steiner, Thomas' _chemical_formula_sum 'C25 H18 N2 O2 S2' _chemical_formula_weight 442.53 _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 10.7358(10) _cell_length_b 15.8301(12) _cell_length_c 13.4377(8) _cell_angle_alpha 90.00 _cell_angle_beta 110.482(6) _cell_angle_gamma 90.00 _cell_volume 2139.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.374 _diffrn_ambient_temperature 293 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 .37344(5) .16974(4) .79461(4) .04885(15) Uani d . 1 . . S S2 .09240(5) .15249(4) .62985(4) .04842(15) Uani d . 1 . . S O1 .23640(13) .10721(8) .95721(11) .0426(3) Uani d . 1 . . O O2 .22108(12) .09232(8) .46331(10) .0386(3) Uani d . 1 . . O N1 .24693(18) .36938(11) .91429(14) .0524(5) Uani d . 1 . . N C21 .2973(2) .31620(14) .86316(17) .0506(5) Uani d . 1 . . C H21 .3342 .3393 .8161 .078(8) Uiso calc R 1 . . H C31 .30048(18) .22715(12) .87320(15) .0386(4) Uani d . 1 . . C C41 .24696(17) .19239(12) .94384(14) .0345(4) Uani d . 1 . . C C51 .12595(19) .21609(15) 1.06925(16) .0455(5) Uani d . 1 . . C H51 .1241 .1583 1.0814 .050(6) Uiso calc R 1 . . H C61 .0687(2) .27098(17) 1.11916(18) .0566(6) Uani d . 1 . . C H61 .0278 .2503 1.1647 .063(7) Uiso calc R 1 . . H C71 .0714(2) .35789(17) 1.1022(2) .0620(7) Uani d . 1 . . C H71 .0322 .3944 1.1369 .069(7) Uiso calc R 1 . . H C81 .1305(2) .39011(15) 1.03572(19) .0576(6) Uani d . 1 . . C H81 .1317 .4482 1.0254 .076(8) Uiso calc R 1 . . H C91 .19035(19) .33479(13) .98208(16) .0437(5) Uani d . 1 . . C C101 .18797(17) .24670(12) .99910(14) .0365(4) Uani d . 1 . . C C111 .3584(2) .05890(13) .99732(16) .0458(5) Uani d . 1 . . C H11A .4204 .0796 .9650 .056(6) Uiso calc R 1 . . H H11B .3395 .0002 .9769 .059(7) Uiso calc R 1 . . H C121 .4203(2) .06417(13) 1.11268(18) .0469(5) Uani d . 1 . . C C131 .4765(3) .06462(17) 1.2043(2) .0668(7) Uani d . 1 . . C H131 .5212 .0650 1.2774 .096(10) Uiso calc R 1 . . H N2 .21126(19) .35383(11) .50801(14) .0516(4) Uani d . 1 . . N C22 .1622(2) .30045(14) .55933(17) .0486(5) Uani d . 1 . . C H22 .1271 .3231 .6077 .055(6) Uiso calc R 1 . . H C32 .15793(18) .21179(12) .54783(15) .0384(4) Uani d . 1 . . C C42 .21006(16) .17761(11) .47611(13) .0318(4) Uani d . 1 . . C C52 .32776(18) .20219(13) .34830(15) .0407(4) Uani d . 1 . . C H52 .3294 .1446 .3353 .045(6) Uiso calc R 1 . . H C62 .3844(2) .25785(15) .29876(17) .0501(5) Uani d . 1 . . C H62 .4256 .2376 .2531 .060(7) Uiso calc R 1 . . H C72 .3810(2) .34484(15) .31587(18) .0560(6) Uani d . 1 . . C H72 .4194 .3818 .2811 .066(7) Uiso calc R 1 . . H C82 .3219(2) .37585(14) .38300(18) .0541(6) Uani d . 1 . . C H82 .3192 .4339 .3930 .070(8) Uiso calc R 1 . . H C92 .26454(19) .32021(12) .43764(16) .0420(4) Uani d . 1 . . C C102 .26665(17) .23224(11) .41930(14) .0350(4) Uani d . 1 . . C C112 .09862(19) .04592(12) .41725(15) .0417(4) Uani d . 1 . . C H11C .0350 .0655 .4486 .046(6) Uiso calc R 1 . . H H11D .1154 -.0135 .4345 .055(6) Uiso calc R 1 . . H C122 .0410(2) .05526(13) .30203(17) .0426(5) Uani d . 1 . . C C132 -.0122(3) .06131(17) .2100(2) .0635(6) Uani d . 1 . . C H132 -.0545 .0661 .1369 .092(10) Uiso calc R 1 . . H C1 .2405(2) .10105(14) .71750(15) .0472(5) Uani d . 1 . . C H1A .2155 .0654 .7662 .062(7) Uiso calc R 1 . . H H1B .2745 .0644 .6751 .065(7) 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 .0426(3) .0661(4) .0443(3) -.0052(2) .0232(2) .0008(2) S2 .0428(3) .0634(4) .0450(3) -.0080(2) .0229(2) -.0060(2) O1 .0420(7) .0364(7) .0530(8) -.0051(6) .0211(6) .0032(6) O2 .0369(7) .0286(7) .0500(8) -.0005(5) .0149(6) -.0027(6) N1 .0577(11) .0395(10) .0549(11) -.0095(9) .0134(9) .0004(8) C21 .0533(12) .0503(13) .0455(11) -.0165(10) .0141(10) .0049(10) C31 .0345(9) .0442(11) .0363(10) -.0091(8) .0113(8) -.0006(8) C41 .0310(9) .0358(10) .0346(9) -.0054(7) .0089(7) .0011(7) C51 .0384(10) .0553(14) .0435(11) -.0016(9) .0151(9) -.0004(9) C61 .0467(12) .0761(18) .0513(13) .0015(11) .0224(10) -.0091(11) C71 .0486(13) .0714(17) .0658(15) .0050(12) .0199(12) -.0236(13) C81 .0503(13) .0423(13) .0695(15) .0021(10) .0074(11) -.0137(11) C91 .0363(10) .0433(12) .0436(11) -.0048(8) .0042(8) -.0041(9) C101 .0296(9) .0418(11) .0339(9) -.0017(8) .0056(7) -.0026(8) C111 .0558(12) .0355(11) .0523(12) .0051(9) .0267(10) .0011(9) C121 .0533(12) .0351(11) .0556(13) .0007(9) .0231(11) .0039(9) C131 .0763(17) .0613(16) .0559(16) .0054(13) .0145(13) .0015(12) N2 .0632(12) .0330(9) .0551(11) .0065(8) .0162(9) -.0022(8) C22 .0538(13) .0440(12) .0477(12) .0115(10) .0173(10) -.0073(9) C32 .0360(9) .0405(11) .0385(10) .0014(8) .0127(8) -.0013(8) C42 .0282(8) .0314(9) .0326(9) .0018(7) .0065(7) -.0003(7) C52 .0395(10) .0412(11) .0417(10) -.0022(8) .0148(8) -.0002(8) C62 .0461(11) .0618(14) .0447(12) -.0032(10) .0188(9) .0065(10) C72 .0562(13) .0546(14) .0569(13) -.0092(11) .0196(11) .0181(11) C82 .0583(13) .0331(11) .0639(14) -.0047(10) .0126(11) .0095(10) C92 .0416(10) .0343(10) .0437(11) .0029(8) .0067(8) .0025(8) C102 .0310(9) .0349(10) .0348(9) -.0004(7) .0059(7) .0005(7) C112 .0446(11) .0345(10) .0474(11) -.0075(8) .0176(9) -.0015(8) C122 .0436(11) .0360(11) .0501(12) -.0013(8) .0187(9) -.0062(9) C132 .0698(16) .0679(17) .0487(15) -.0062(13) .0157(12) -.0013(11) C1 .0615(13) .0450(12) .0397(10) -.0032(10) .0236(10) -.0011(9) 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 C31 . 1.770(2) y S1 C1 . 1.805(2) y S2 C32 . 1.770(2) y S2 C1 . 1.808(2) y O1 C41 . 1.370(2) ? O1 C111 . 1.448(2) ? O2 C42 . 1.371(2) ? O2 C112 . 1.443(2) ? N1 C21 . 1.316(3) y N1 C91 . 1.373(3) y C21 C31 . 1.415(3) ? C31 C41 . 1.384(2) ? C41 C101 . 1.422(3) ? C51 C61 . 1.368(3) ? C51 C101 . 1.416(3) ? C61 C71 . 1.396(4) ? C71 C81 . 1.363(4) ? C81 C91 . 1.422(3) ? C91 C101 . 1.415(3) ? C111 C121 . 1.460(3) ? C121 C131 . 1.166(3) y N2 C22 . 1.312(3) y N2 C92 . 1.372(3) y C22 C32 . 1.411(3) ? C32 C42 . 1.383(2) ? C42 C102 . 1.423(2) ? C52 C62 . 1.368(3) ? C52 C102 . 1.416(3) ? C62 C72 . 1.399(3) ? C72 C82 . 1.363(3) ? C82 C92 . 1.418(3) ? C92 C102 . 1.416(3) ? C112 C122 . 1.460(3) ? C122 C132 . 1.170(3) y