#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011715.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_2011715 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 126 _journal_page_last 128 _publ_section_title ; 2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}- cyclobutenediylium-1,3-diolate ; _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 'Lawrentz, Ulf' 'Grahn, Walter' 'Dix, Ina' 'Jones, Peter G.' _chemical_formula_moiety 'C34 H40 N2 O2 S2' _chemical_formula_sum 'C34 H40 N2 O2 S2' _chemical_formula_weight 572.80 _chemical_melting_point 557 _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 12.4285(14) _cell_length_b 14.4182(14) _cell_length_c 17.8511(18) _cell_angle_alpha 90 _cell_angle_beta 100.129(3) _cell_angle_gamma 90 _cell_volume 3149.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _exptl_crystal_density_diffrn 1.208 _diffrn_ambient_temperature 143(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 .44301(4) .63693(3) .64377(3) .02383(13) Uani d . 1 . . S S2 .36893(4) .50910(3) .21133(3) .02324(13) Uani d . 1 . . S O1 .47618(13) .63576(10) .33133(8) .0341(4) Uani d . 1 . . O O2 .30818(13) .52403(11) .51790(8) .0420(4) Uani d . 1 . . O N1 .58921(13) .75773(11) .62757(9) .0232(4) Uani d . 1 . . N N2 .22015(14) .38715(11) .22076(9) .0238(4) Uani d . 1 . . N C2 .52304(16) .69329(13) .58653(11) .0215(5) Uani d . 1 . . C C2' .28322(16) .45159(13) .26433(11) .0220(5) Uani d . 1 . . C C4 .62736(17) .82995(14) .75715(12) .0267(5) Uani d . 1 . . C H4 .6809 .8719 .7453 .032 Uiso calc R 1 . . H C4' .18988(18) .31995(14) .08992(11) .0278(5) Uani d . 1 . . C H4' .1338 .2788 .0990 .033 Uiso calc R 1 . . H C5 .59874(17) .82922(14) .82843(12) .0272(5) Uani d . 1 . . C H5 .6340 .8715 .8656 .033 Uiso calc R 1 . . H C5' .22467(18) .32088(14) .02045(12) .0294(5) Uani d . 1 . . C H5' .1922 .2788 -.0179 .035 Uiso calc R 1 . . H C6 .52034(17) .76907(14) .84830(11) .0243(5) Uani d . 1 . . C C6' .30552(17) .38116(14) .00448(11) .0259(5) Uani d . 1 . . C C7 .47039(16) .70581(13) .79353(11) .0224(5) Uani d . 1 . . C H7 .4178 .6630 .8055 .027 Uiso calc R 1 . . H C7' .35293(17) .44267(14) .06159(11) .0250(5) Uani d . 1 . . C H7' .4081 .4847 .0525 .030 Uiso calc R 1 . . H C8 .49822(16) .70612(13) .72194(11) .0216(4) Uani d . 1 . . C C8' .31887(16) .44167(13) .13123(11) .0228(5) Uani d . 1 . . C C9 .57549(16) .76737(13) .70311(11) .0219(5) Uani d . 1 . . C C9' .23894(16) .38062(13) .14610(11) .0232(5) Uani d . 1 . . C C10 .51879(16) .67561(13) .50994(11) .0228(5) Uani d . 1 . . C H10 .5696 .7083 .4858 .027 Uiso calc R 1 . . H C10' .28191(17) .46941(13) .34020(11) .0228(5) Uani d . 1 . . C H10' .2294 .4367 .3627 .027 Uiso calc R 1 . . H C11 .44854(16) .61548(13) .46441(11) .0234(5) Uani d . 1 . . C C11' .35005(17) .53077(13) .38725(11) .0234(5) Uani d . 1 . . C C12 .43508(17) .59930(14) .38219(12) .0251(5) Uani d . 1 . . C C12' .35881(18) .55052(14) .46857(12) .0269(5) Uani d . 1 . . C C13 .65792(17) .82210(14) .59233(12) .0291(5) Uani d . 1 . . C H13A .6862 .7896 .5509 .035 Uiso calc R 1 . . H H13B .7213 .8413 .6309 .035 Uiso calc R 1 . . H C13' .14042(17) .32814(14) .24998(12) .0298(5) Uani d . 1 . . C H13C .1671 .3153 .3046 .036 Uiso calc R 1 . . H H13D .1343 .2682 .2225 .036 Uiso calc R 1 . . H C14 .59498(19) .90745(15) .56027(13) .0383(6) Uani d . 1 . . C H14A .5332 .8888 .5212 .046 Uiso calc R 1 . . H H14B .6433 .9485 .5376 .046 Uiso calc R 1 . . H H14C .5678 .9403 .6012 .046 Uiso calc R 1 . . H C14' .0293(2) .37254(19) .24085(16) .0542(7) Uani d . 1 . . C H14D .0342 .4303 .2702 .065 Uiso calc R 1 . . H H14E -.0217 .3301 .2595 .065 Uiso calc R 1 . . H H14F .0029 .3861 .1870 .065 Uiso calc R 1 . . H C15 .48974(17) .77370(14) .92613(11) .0266(5) Uani d . 1 . . C H15A .5551 .7931 .9628 .032 Uiso calc R 1 . . H H15B .4704 .7104 .9405 .032 Uiso calc R 1 . . H C15' .34501(18) .37823(15) -.07093(11) .0329(5) Uani d . 1 . . C H15C .3441 .3128 -.0878 .039 Uiso calc R 1 . . H H15D .4221 .3991 -.0623 .039 Uiso calc R 1 . . H C16 .39452(18) .83935(14) .93539(12) .0294(5) Uani d . 1 . . C C16' .28109(18) .43615(16) -.13643(12) .0322(5) Uani d . 1 . . C C17 .28588(18) .80404(16) .89063(13) .0391(6) Uani d . 1 . . C H17A .2273 .8473 .8970 .047 Uiso calc R 1 . . H H17B .2699 .7427 .9096 .047 Uiso calc R 1 . . H H17C .2909 .7995 .8366 .047 Uiso calc R 1 . . H C17' .16539(19) .40016(18) -.15955(14) .0466(7) Uani d . 1 . . C H17D .1272 .4369 -.2023 .056 Uiso calc R 1 . . H H17E .1267 .4052 -.1164 .056 Uiso calc R 1 . . H H17F .1675 .3350 -.1750 .056 Uiso calc R 1 . . H C18 .3867(2) .84076(16) 1.02004(13) .0416(6) Uani d . 1 . . C H18A .4545 .8662 1.0493 .050 Uiso calc R 1 . . H H18B .3759 .7775 1.0373 .050 Uiso calc R 1 . . H H18C .3249 .8796 1.0277 .050 Uiso calc R 1 . . H C18' .3403(2) .4300(2) -.20422(13) .0532(7) Uani d . 1 . . C H18D .3487 .3647 -.2174 .064 Uiso calc R 1 . . H H18E .4126 .4588 -.1910 .064 Uiso calc R 1 . . H H18F .2977 .4625 -.2478 .064 Uiso calc R 1 . . H C19 .4159(2) .93736(14) .90934(13) .0391(6) Uani d . 1 . . C H19A .4179 .9369 .8547 .047 Uiso calc R 1 . . H H19B .4862 .9595 .9373 .047 Uiso calc R 1 . . H H19C .3574 .9787 .9193 .047 Uiso calc R 1 . . H C19' .2769(2) .53795(17) -.11306(14) .0535(8) Uani d . 1 . . C H19D .3513 .5605 -.0949 .064 Uiso calc R 1 . . H H19E .2338 .5437 -.0723 .064 Uiso calc R 1 . . H H19F .2429 .5749 -.1570 .064 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 .0309(3) .0204(3) .0202(3) -.0028(2) .0047(2) -.0026(2) S2 .0268(3) .0226(3) .0202(3) -.0024(2) .0037(2) -.0021(2) O1 .0506(10) .0311(8) .0221(8) -.0116(8) .0107(7) -.0017(7) O2 .0478(11) .0549(11) .0267(9) -.0211(9) .0157(8) -.0112(8) N1 .0256(10) .0235(9) .0209(10) -.0022(8) .0049(7) -.0031(7) N2 .0271(10) .0240(9) .0199(9) -.0018(8) .0029(7) -.0003(7) C2 .0233(11) .0178(11) .0237(12) .0035(9) .0052(9) .0004(8) C2' .0205(11) .0185(10) .0260(12) .0019(9) .0017(9) .0021(9) C4 .0269(12) .0268(12) .0266(12) -.0048(9) .0053(10) -.0029(9) C4' .0327(13) .0264(12) .0224(12) -.0041(10) -.0003(10) -.0009(9) C5 .0288(12) .0290(12) .0233(12) -.0010(10) .0027(9) -.0075(9) C5' .0349(13) .0265(12) .0243(12) -.0025(10) -.0016(10) -.0071(9) C6 .0286(12) .0236(11) .0206(11) .0049(9) .0043(9) -.0002(8) C6' .0270(12) .0298(12) .0204(11) .0032(9) .0026(9) -.0008(9) C7 .0263(12) .0207(10) .0213(11) .0007(9) .0070(9) .0025(9) C7' .0241(12) .0270(12) .0239(12) -.0010(9) .0046(9) -.0010(9) C8 .0238(11) .0173(10) .0229(11) .0025(9) .0014(9) -.0019(8) C8' .0238(12) .0214(11) .0217(11) .0018(9) -.0002(9) -.0007(9) C9 .0245(11) .0213(11) .0204(11) .0044(9) .0054(9) -.0004(8) C9' .0247(12) .0232(11) .0211(11) .0032(9) .0021(9) -.0003(8) C10 .0256(12) .0213(11) .0225(12) .0016(9) .0072(9) .0006(9) C10' .0268(12) .0229(11) .0197(11) .0000(9) .0065(9) .0012(8) C11 .0272(12) .0200(11) .0233(11) .0054(9) .0055(9) -.0003(8) C11' .0280(12) .0202(11) .0219(11) .0047(9) .0046(9) .0001(8) C12 .0317(13) .0206(11) .0229(12) .0049(9) .0046(9) -.0019(9) C12' .0337(13) .0252(11) .0227(12) .0015(10) .0078(10) -.0027(9) C13 .0289(13) .0356(13) .0248(12) -.0099(10) .0101(10) -.0082(10) C13' .0339(13) .0293(12) .0271(13) -.0081(10) .0075(10) .0003(9) C14 .0450(15) .0343(14) .0371(14) -.0132(12) .0116(12) .0032(11) C14' .0374(16) .0641(19) .0642(19) -.0083(14) .0174(14) .0048(15) C15 .0330(13) .0263(12) .0212(12) -.0001(10) .0063(9) -.0008(9) C15' .0306(13) .0421(14) .0269(13) .0003(11) .0073(10) -.0080(10) C16 .0411(14) .0262(12) .0233(12) .0020(10) .0122(10) -.0032(9) C16' .0329(13) .0423(14) .0226(12) -.0092(11) .0079(10) -.0023(10) C17 .0385(15) .0410(14) .0395(14) .0056(11) .0119(11) .0001(11) C17' .0383(15) .0627(17) .0360(15) -.0144(13) -.0011(12) .0102(13) C18 .0557(17) .0401(14) .0332(14) .0024(12) .0193(12) -.0018(11) C18' .0440(16) .086(2) .0302(15) -.0132(15) .0086(12) -.0060(14) C19 .0561(17) .0275(13) .0380(14) .0057(12) .0198(12) -.0026(10) C19' .085(2) .0409(15) .0356(15) -.0102(14) .0134(14) .0057(12) 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 C2 . 1.747(2) ? S1 C8 . 1.7539(19) ? S2 C8' . 1.750(2) ? S2 C2' . 1.753(2) ? O1 C12 . 1.235(2) ? O2 C12' . 1.230(2) ? N1 C2 . 1.365(2) ? N1 C9 . 1.396(2) ? N1 C13 . 1.475(2) ? N2 C2' . 1.367(2) ? N2 C9' . 1.396(2) ? N2 C13' . 1.469(2) ? C2 C10 . 1.383(3) Y C2' C10' . 1.381(3) Y C4 C5 . 1.380(3) ? C4 C9 . 1.393(3) ? C4' C5' . 1.383(3) ? C4' C9' . 1.388(3) ? C5 C6 . 1.396(3) ? C5' C6' . 1.395(3) ? C6 C7 . 1.400(3) ? C6 C15 . 1.505(3) ? C6' C7' . 1.401(3) ? C6' C15' . 1.512(3) ? C7 C8 . 1.382(3) ? C7' C8' . 1.382(3) ? C8 C9 . 1.389(3) ? C8' C9' . 1.387(3) ? C10 C11 . 1.387(3) Y C10' C11' . 1.398(3) Y C11 C12 . 1.466(3) Y C11 C12' . 1.468(3) Y C11' C12 . 1.461(3) Y C11' C12' . 1.465(3) Y C13 C14 . 1.515(3) ? C13' C14' . 1.505(3) ? C15 C16 . 1.547(3) ? C15' C16' . 1.539(3) ? C16 C19 . 1.526(3) ? C16 C17 . 1.530(3) ? C16 C18 . 1.531(3) ? C16' C17' . 1.516(3) ? C16' C18' . 1.526(3) ? C16' C19' . 1.529(3) ? _cod_database_code 2011715