#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010696.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_2010696 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 347 _journal_page_last 348 _publ_section_title ; N,N'-Bis(2-tosylaminobenzylidene)-1,2-ethanediamine ; _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 "Mah\'ia, Jos\'e" 'Maestro, Miguel A.' "V\'azquez, Miguel" 'Bermejo, Manuel R.' "Gonz\'alez, Ana M. " 'Maneiro, Marcelino' _chemical_formula_moiety 'C30 H30 N4 O4 S2' _chemical_formula_sum 'C30 H30 N4 O4 S2' _chemical_formula_weight 574.70 _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 8.51440(10) _cell_length_b 22.7900(3) _cell_length_c 29.9046(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.6000(10) _cell_angle_gamma 90.00 _cell_volume 5764.33(12) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.324 _diffrn_ambient_temperature 298(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 .81348(10) .66496(4) .17771(3) .0538(3) Uani d . 1 . . S S2 .39195(9) .38542(4) .08494(3) .0456(2) Uani d . 1 . . S O1 .9772(3) .66413(12) .17160(9) .0771(8) Uani d . 1 . . O O2 .7476(3) .71657(10) .19534(8) .0701(7) Uani d . 1 . . O O3 .3648(3) .43409(9) .05474(8) .0625(7) Uani d . 1 . . O O4 .2736(2) .36971(10) .11312(8) .0586(6) Uani d . 1 . . O N1 .7245(3) .65178(11) .12729(8) .0469(7) Uani d . 1 . . N H1A .7785 .6226 .1114 .078(12) Uiso d R 1 . . H N2 .7618(3) .56358(11) .06893(8) .0464(7) Uani d . 1 . . N N3 .8384(3) .44369(11) .09948(9) .0445(6) Uani d . 1 . . N N4 .5563(3) .40220(11) .11620(8) .0443(6) Uani d . 1 . . N H4A .6319 .4312 .1041 .094(13) Uiso d R 1 . . H C1 .6918(6) .4571(2) .29482(17) .1200(19) Uani d . 1 . . C H1B .7498 .4239 .2858 .180 Uiso calc R 1 . . H H1C .5809 .4482 .2915 .180 Uiso calc R 1 . . H H1D .7262 .4663 .3257 .180 Uiso calc R 1 . . H C2 .7211(5) .5094(2) .26556(14) .0743(11) Uani d . 1 . . C C3 .7728(7) .50191(19) .22435(16) .1049(17) Uani d . 1 . . C H3A .7910 .4642 .2143 .126 Uiso calc R 1 . . H C4 .7986(6) .54884(18) .19739(14) .0924(15) Uani d . 1 . . C H4B .8338 .5426 .1695 .111 Uiso calc R 1 . . H C5 .7727(4) .60489(14) .21139(10) .0478(8) Uani d . 1 . . C C6 .7199(5) .61279(18) .25242(13) .0759(12) Uani d . 1 . . C H6A .7003 .6504 .2625 .091 Uiso calc R 1 . . H C7 .6957(5) .5647(2) .27893(14) .0881(13) Uani d . 1 . . C H7A .6608 .5707 .3069 .106 Uiso calc R 1 . . H C8 .5592(4) .64177(13) .11772(10) .0420(7) Uani d . 1 . . C C9 .4498(4) .67798(14) .13484(11) .0538(9) Uani d . 1 . . C H9A .4843 .7091 .1536 .065 Uiso calc R 1 . . H C10 .2901(4) .66817(17) .12421(13) .0654(10) Uani d . 1 . . C H10A .2176 .6928 .1358 .078 Uiso calc R 1 . . H C11 .2369(4) .62251(17) .09672(13) .0647(10) Uani d . 1 . . C H11A .1289 .6159 .0901 .078 Uiso calc R 1 . . H C12 .3435(4) .58654(15) .07902(11) .0561(9) Uani d . 1 . . C H12A .3068 .5556 .0604 .067 Uiso calc R 1 . . H C13 .5064(4) .59554(13) .08852(10) .0437(8) Uani d . 1 . . C C14 .6129(4) .55779(13) .06615(10) .0461(8) Uani d . 1 . . C H14A .5677 .5272 .0485 .055 Uiso calc R 1 . . H C15 .8511(4) .52186(14) .04454(11) .0549(9) Uani d . 1 . . C H15A .9218 .5430 .0270 .066 Uiso calc R 1 . . H H15B .7788 .4991 .0239 .066 Uiso calc R 1 . . H C16 .9460(4) .48118(14) .07738(11) .0514(8) Uani d . 1 . . C H16A 1.0153 .4571 .0615 .062 Uiso calc R 1 . . H H16B 1.0109 .5040 .0998 .062 Uiso calc R 1 . . H C17 .8966(3) .40648(14) .12770(11) .0445(8) Uani d . 1 . . C H17A 1.0062 .4042 .1328 .053 Uiso calc R 1 . . H C18 .8062(3) .36662(13) .15313(10) .0394(7) Uani d . 1 . . C C19 .8894(4) .33052(14) .18526(11) .0537(9) Uani d . 1 . . C H19A .9993 .3322 .1893 .064 Uiso calc R 1 . . H C20 .8128(4) .29273(15) .21101(12) .0585(9) Uani d . 1 . . C H20A .8704 .2691 .2324 .070 Uiso calc R 1 . . H C21 .6506(4) .28978(15) .20521(11) .0547(9) Uani d . 1 . . C H21A .5988 .2637 .2224 .066 Uiso calc R 1 . . H C22 .5640(4) .32503(14) .17412(11) .0496(8) Uani d . 1 . . C H22A .4542 .3231 .1709 .059 Uiso calc R 1 . . H C23 .6398(3) .36329(12) .14772(9) .0379(7) Uani d . 1 . . C C24 .4328(3) .32313(13) .05380(10) .0384(7) Uani d . 1 . . C C25 .3791(4) .26814(14) .06448(11) .0483(8) Uani d . 1 . . C H25A .3207 .2635 .0887 .058 Uiso calc R 1 . . H C26 .4128(4) .22043(14) .03897(12) .0550(9) Uani d . 1 . . C H26A .3777 .1835 .0465 .066 Uiso calc R 1 . . H C27 .4978(4) .22610(15) .00233(11) .0496(8) Uani d . 1 . . C C28 .5495(4) .28157(16) -.00783(11) .0561(9) Uani d . 1 . . C H28A .6066 .2865 -.0323 .067 Uiso calc R 1 . . H C29 .5179(4) .32923(15) .01746(11) .0506(8) Uani d . 1 . . C H29A .5541 .3661 .0101 .061 Uiso calc R 1 . . H C30 .5301(5) .17372(17) -.02567(14) .0790(12) Uani d . 1 . . C H30A .5605 .1866 -.0540 .119 Uiso calc R 1 . . H H30B .4363 .1501 -.0309 .119 Uiso calc R 1 . . H H30C .6139 .1509 -.0101 .119 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 .0531(5) .0523(6) .0570(5) -.0145(4) .0103(4) -.0112(4) S2 .0323(4) .0447(5) .0573(5) .0055(4) -.0055(3) -.0051(4) O1 .0487(15) .095(2) .0881(19) -.0287(14) .0122(13) -.0095(16) O2 .0953(19) .0458(14) .0704(17) -.0079(13) .0149(14) -.0215(13) O3 .0613(15) .0433(13) .0762(16) .0122(11) -.0209(12) .0046(12) O4 .0291(11) .0769(17) .0712(15) -.0006(11) .0112(11) -.0181(13) N1 .0501(16) .0462(16) .0465(16) -.0080(13) .0149(13) -.0073(13) N2 .0596(18) .0401(15) .0422(15) .0049(14) .0170(13) .0009(12) N3 .0382(14) .0396(15) .0566(17) .0018(12) .0096(12) .0043(14) N4 .0337(14) .0408(15) .0562(16) -.0038(12) -.0042(12) .0029(13) C1 .156(5) .104(4) .100(4) .003(3) .011(3) .053(3) C2 .086(3) .075(3) .059(3) -.001(2) -.002(2) .013(2) C3 .186(5) .055(3) .080(3) .025(3) .041(3) .005(2) C4 .163(5) .061(3) .062(3) .016(3) .049(3) .000(2) C5 .0498(19) .051(2) .0427(18) -.0031(16) .0050(15) -.0074(16) C6 .106(3) .064(3) .061(2) .000(2) .029(2) -.014(2) C7 .119(4) .094(4) .056(3) -.001(3) .032(2) .002(3) C8 .0472(19) .0410(18) .0396(17) -.0007(15) .0124(14) .0049(15) C9 .059(2) .049(2) .057(2) -.0017(17) .0201(18) -.0090(17) C10 .058(2) .068(3) .073(3) .009(2) .020(2) -.001(2) C11 .045(2) .070(3) .079(3) .000(2) .0080(19) .005(2) C12 .058(2) .053(2) .057(2) -.0060(18) .0004(18) .0001(17) C13 .0518(19) .0359(17) .0444(18) -.0003(15) .0099(15) .0039(15) C14 .064(2) .0359(18) .0381(18) .0015(17) .0060(16) .0002(14) C15 .073(2) .046(2) .049(2) .0050(18) .0250(18) -.0021(17) C16 .0484(19) .0428(19) .066(2) .0026(16) .0215(17) .0036(17) C17 .0286(16) .0483(19) .057(2) .0025(15) .0049(14) -.0042(17) C18 .0322(16) .0406(18) .0446(17) -.0027(14) .0011(13) -.0026(15) C19 .0367(18) .056(2) .066(2) -.0039(16) -.0057(16) .0119(19) C20 .057(2) .058(2) .056(2) -.0016(18) -.0123(17) .0144(19) C21 .062(2) .052(2) .049(2) -.0091(18) .0046(17) .0088(17) C22 .0368(18) .053(2) .059(2) -.0057(16) .0086(16) .0024(17) C23 .0406(17) .0342(16) .0378(16) -.0005(14) -.0004(13) -.0042(14) C24 .0324(16) .0412(18) .0414(17) .0029(14) .0029(13) .0027(14) C25 .0479(19) .047(2) .051(2) -.0013(16) .0128(16) .0020(16) C26 .060(2) .0385(19) .066(2) -.0044(17) .0053(18) .0017(18) C27 .0445(19) .049(2) .053(2) .0087(16) -.0043(16) -.0081(17) C28 .058(2) .066(3) .046(2) -.0004(19) .0131(16) .0025(19) C29 .053(2) .046(2) .054(2) -.0047(17) .0091(17) .0046(17) C30 .072(3) .079(3) .084(3) .010(2) .001(2) -.032(2) 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 O1 . 1.427(2) ? S1 O2 . 1.430(2) ? S1 N1 . 1.636(3) ? S1 C5 . 1.758(3) ? S1 S2 . 7.6731(11) ? S2 O4 . 1.431(2) ? S2 O3 . 1.432(2) ? S2 N4 . 1.636(2) ? S2 C24 . 1.754(3) ? N1 C8 . 1.421(4) ? N1 N2 . 2.705(3) ? N1 N4 . 5.865(3) ? N2 C14 . 1.268(4) yes N2 C15 . 1.463(4) ? N2 N3 . 2.930(4) ? N3 C17 . 1.257(4) yes N3 C16 . 1.465(4) ? N3 N4 . 2.681(3) ? N4 C23 . 1.423(4) ? C1 C2 . 1.515(5) ? C2 C7 . 1.347(5) ? C2 C3 . 1.366(5) ? C3 C4 . 1.372(5) ? C4 C5 . 1.370(5) ? C5 C6 . 1.366(5) ? C6 C7 . 1.382(5) ? C8 C9 . 1.386(4) ? C8 C13 . 1.409(4) ? C9 C10 . 1.379(5) ? C10 C11 . 1.370(5) ? C11 C12 . 1.374(5) ? C12 C13 . 1.398(4) ? C13 C14 . 1.466(4) ? C15 C16 . 1.514(4) yes C17 C18 . 1.460(4) ? C18 C19 . 1.395(4) ? C18 C23 . 1.409(4) ? C19 C20 . 1.370(4) ? C20 C21 . 1.373(4) ? C21 C22 . 1.377(4) ? C22 C23 . 1.385(4) ? C24 C29 . 1.381(4) ? C24 C25 . 1.384(4) ? C25 C26 . 1.377(4) ? C26 C27 . 1.387(5) ? C27 C28 . 1.384(4) ? C27 C30 . 1.502(4) ? C28 C29 . 1.368(4) ?