data_2006534 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1244 _journal_page_last 1246 _publ_section_title ; Bis(barium Disaccharinate Triglyme) ; loop_ _publ_author_name 'N\"ather, Christian' 'Hauck, Tim' 'Bock, Hans' _chemical_name_common 'Bis(barium disaccharinate triglyme)' _chemical_formula_moiety '[Ba(C7 H4 N1 O3 S1)2 , C8 H18 O4]2' _chemical_formula_sum 'C44 H52 Ba2 N4 O20 S4' _chemical_formula_weight 1359.82 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4068(4) _cell_length_b 11.4513(5) _cell_length_c 14.9166(6) _cell_angle_alpha 76.375(3) _cell_angle_beta 81.461(3) _cell_angle_gamma 71.342(3) _cell_volume 1318.07(10) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.713 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs .0301 _refine_ls_wR_factor_obs .0713 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 Ba1 .383679(14) .000292(11) .214799(8) .01764(4) Uani d . 1 . Ba S1 .12012(8) .33320(6) .35348(4) .03023(11) Uani d . 1 . S O1 .5357(2) .1509(2) .27214(14) .0351(4) Uani d . 1 . O O2 -.0002(3) .4130(2) .2886(2) .0439(5) Uani d . 1 . O O3 .0499(3) .2870(2) .4441(2) .0482(5) Uani d . 1 . O N1 .2534(3) .2194(2) .3100(2) .0308(4) Uani d . 1 . N C1 .2670(3) .4096(2) .3645(2) .0289(4) Uani d . 1 . C C2 .2472(4) .5155(3) .3999(2) .0424(6) Uani d . 1 . C H2 .1406(4) .5615(3) .4240(2) .051 Uiso calc R 1 . H C3 .3920(5) .5510(3) .3982(2) .0498(8) Uani d . 1 . C H3 .3829(5) .6241(3) .4208(2) .060 Uiso calc R 1 . H C4 .5481(5) .4832(3) .3649(2) .0462(7) Uani d . 1 . C H4 .6438(5) .5103(3) .3648(2) .055 Uiso calc R 1 . H C5 .5665(4) .3758(2) .3314(2) .0337(5) Uani d . 1 . C H5 .6735(4) .3280(2) .3090(2) .040 Uiso calc R 1 . H C6 .4225(3) .3407(2) .33174(14) .0256(4) Uani d . 1 . C C7 .4106(3) .2286(2) .3013(2) .0264(4) Uani d . 1 . C S2 .54351(6) .17306(5) .02100(3) .01965(8) Uani d . 1 . S O4 .6980(3) .2292(2) -.22147(11) .0329(4) Uani d . 1 . O O5 .6417(2) .06171(15) .08081(10) .0241(3) Uani d . 1 . O O6 .3676(2) .2105(2) .05516(12) .0272(3) Uani d . 1 . O N2 .5690(3) .1554(2) -.08385(12) .0250(3) Uani d . 1 . N C11 .6325(3) .2978(2) .00359(14) .0205(3) Uani d . 1 . C C12 .6501(3) .3649(2) .0656(2) .0251(4) Uani d . 1 . C H12 .6095(3) .3486(2) .1288(2) .030 Uiso calc R 1 . H C13 .7304(3) .4578(2) .0306(2) .0307(4) Uani d . 1 . C H13 .7447(3) .5062(2) .0708(2) .037 Uiso calc R 1 . H C14 .7899(3) .4805(2) -.0620(2) .0319(5) Uani d . 1 . C H14 .8444(3) .5440(2) -.0839(2) .038 Uiso calc R 1 . H C15 .7707(3) .4117(2) -.1231(2) .0273(4) Uani d . 1 . C H15 .8111(3) .4274(2) -.1864(2) .033 Uiso calc R 1 . H C16 .6908(3) .3193(2) -.08868(14) .0217(3) Uani d . 1 . C C17 .6546(3) .2325(2) -.13926(14) .0240(4) Uani d . 1 . C O7 .6926(2) -.1701(2) .27442(12) .0293(3) Uani d . 1 . O O8 .4163(2) -.1405(2) .39619(11) .0273(3) Uani d . 1 . O O9 .0946(2) -.0056(2) .33593(11) .0256(3) Uani d . 1 . O O10 .0781(2) .0620(2) .14379(12) .0313(3) Uani d . 1 . O C21 .8110(4) -.2443(3) .2153(2) .0435(6) Uani d . 1 . C H21A .7943(4) -.2027(3) .1506(2) .065 Uiso calc R 1 . H H21B .7942(4) -.3275(3) .2264(2) .065 Uiso calc R 1 . H H21C .9257(4) -.2536(3) .2285(2) .065 Uiso calc R 1 . H C22 .7099(3) -.2252(2) .3698(2) .0309(4) Uani d . 1 . C H22A .8214(3) -.2294(2) .3867(2) .037 Uiso calc R 1 . H H22B .7007(3) -.3118(2) .3826(2) .037 Uiso calc R 1 . H C23 .5724(3) -.1454(3) .4255(2) .0304(4) Uani d . 1 . C H23A .5787(3) -.1827(3) .4923(2) .036 Uiso calc R 1 . H H23B .5837(3) -.0596(3) .4147(2) .036 Uiso calc R 1 . H C24 .2729(3) -.0999(3) .4583(2) .0322(5) Uani d . 1 . C H24A .2604(3) -.0138(3) .4660(2) .039 Uiso calc R 1 . H H24B .2859(3) -.1571(3) .5196(2) .039 Uiso calc R 1 . H C25 .1216(3) -.1018(2) .4171(2) .0301(4) Uani d . 1 . C H25A .1411(3) -.1848(2) .4014(2) .036 Uiso calc R 1 . H H25B .0216(3) -.0865(2) .4620(2) .036 Uiso calc R 1 . H C26 -.0493(3) .0011(3) .2927(2) .0357(5) Uani d . 1 . C H26A -.1516(3) .0217(3) .3355(2) .043 Uiso calc R 1 . H H26B -.0364(3) -.0812(3) .2775(2) .043 Uiso calc R 1 . H C27 -.0668(3) .1009(3) .2060(2) .0353(5) Uani d . 1 . C H27A -.1708(3) .1109(3) .1775(2) .042 Uiso calc R 1 . H H27B -.0734(3) .1825(3) .2203(2) .042 Uiso calc R 1 . H C28 .0520(3) .1254(3) .0501(2) .0341(5) Uani d . 1 . C H28A .1542(3) .0958(3) .0105(2) .041 Uiso calc R 1 . H H28B .0261(3) .2163(3) .0457(2) .041 Uiso calc R 1 . H H28C -.0422(3) .1078(3) .0300(2) .041 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 Ba1 .01772(5) .01933(6) .01654(5) -.00681(4) -.00044(3) -.00364(3) S1 .0309(3) .0264(3) .0290(3) -.0080(2) .0065(2) -.0034(2) O1 .0302(8) .0360(9) .0452(10) -.0106(7) .0036(7) -.0232(8) O2 .0354(10) .0418(11) .0490(12) -.0069(8) -.0057(9) -.0035(9) O3 .0510(13) .0479(12) .0389(11) -.0185(10) .0193(9) -.0043(9) N1 .0294(9) .0263(9) .0399(11) -.0123(8) .0054(8) -.0122(8) C1 .0416(12) .0213(9) .0225(9) -.0076(8) -.0035(8) -.0036(7) C2 .058(2) .0248(11) .0409(14) -.0012(11) -.0095(12) -.0123(10) C3 .073(2) .0268(12) .055(2) -.0122(13) -.020(2) -.0134(12) C4 .062(2) .0320(13) .055(2) -.0225(13) -.0186(15) -.0088(12) C5 .0433(14) .0294(11) .0333(11) -.0166(10) -.0064(10) -.0053(9) C6 .0377(11) .0214(9) .0198(8) -.0118(8) -.0026(7) -.0034(7) C7 .0322(11) .0255(10) .0256(9) -.0123(8) .0011(8) -.0095(7) S2 .0219(2) .0194(2) .0186(2) -.0083(2) .00013(15) -.00364(15) O4 .0535(11) .0282(8) .0173(6) -.0149(8) .0012(7) -.0035(6) O5 .0273(7) .0210(7) .0215(6) -.0064(6) -.0006(5) -.0016(5) O6 .0222(7) .0279(8) .0314(8) -.0090(6) .0011(6) -.0054(6) N2 .0343(9) .0253(8) .0194(7) -.0152(7) -.0005(6) -.0045(6) C11 .0213(8) .0183(8) .0232(8) -.0071(6) -.0010(6) -.0051(6) C12 .0264(9) .0240(9) .0265(9) -.0068(7) -.0017(7) -.0093(7) C13 .0333(11) .0247(10) .0388(12) -.0098(9) -.0044(9) -.0128(9) C14 .0305(11) .0225(10) .0445(13) -.0115(8) .0010(9) -.0073(9) C15 .0296(10) .0199(9) .0299(10) -.0084(8) .0035(8) -.0024(7) C16 .0237(9) .0184(8) .0216(8) -.0059(7) .0005(6) -.0030(6) C17 .0335(10) .0197(8) .0194(8) -.0089(8) -.0016(7) -.0040(6) O7 .0271(8) .0297(8) .0265(7) -.0024(6) -.0019(6) -.0051(6) O8 .0259(7) .0354(9) .0208(7) -.0096(6) -.0009(5) -.0059(6) O9 .0239(7) .0263(7) .0277(7) -.0114(6) -.0004(6) -.0031(6) O10 .0199(7) .0408(10) .0288(8) -.0052(6) -.0031(6) -.0034(7) C21 .0400(14) .0413(15) .0437(15) -.0010(12) .0023(11) -.0167(12) C22 .0287(10) .0293(11) .0308(11) -.0077(8) -.0081(8) .0034(8) C23 .0306(11) .0376(12) .0235(9) -.0114(9) -.0060(8) -.0031(8) C24 .0333(11) .0393(13) .0205(9) -.0093(10) .0029(8) -.0043(8) C25 .0304(11) .0307(11) .0272(10) -.0127(9) .0070(8) -.0026(8) C26 .0253(11) .051(2) .0348(12) -.0197(10) .0017(9) -.0076(11) C27 .0202(9) .0477(15) .0331(11) -.0048(9) -.0008(8) -.0068(10) C28 .0273(11) .0409(13) .0292(11) -.0048(9) -.0055(8) -.0032(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 Ba1 O10 . 2.741(2) y Ba1 O1 . 2.787(2) y Ba1 O8 . 2.807(2) y Ba1 O9 . 2.814(2) y Ba1 O7 . 2.823(2) y Ba1 N2 2_655 2.848(2) ? Ba1 O5 . 2.867(2) y Ba1 O4 2_655 2.898(2) ? Ba1 O6 . 2.945(2) y Ba1 N1 . 2.995(2) y Ba1 C17 2_655 3.248(2) ? Ba1 S2 . 3.4538(5) n S1 O2 . 1.441(2) y S1 O3 . 1.442(2) y S1 N1 . 1.620(2) y S1 C1 . 1.772(3) y O1 C7 . 1.239(3) y N1 C7 . 1.343(3) y C1 C6 . 1.380(3) n C1 C2 . 1.386(3) n C2 C3 . 1.397(5) n C3 C4 . 1.381(5) n C4 C5 . 1.391(4) n C5 C6 . 1.391(3) n C6 C7 . 1.495(3) n S2 O6 . 1.450(2) y S2 O5 . 1.453(2) y S2 N2 . 1.598(2) y S2 C11 . 1.766(2) y O4 C17 . 1.232(3) y O4 Ba1 2_655 2.898(2) y N2 C17 . 1.365(3) y N2 Ba1 2_655 2.848(2) y C11 C16 . 1.383(3) n C11 C12 . 1.383(3) n C12 C13 . 1.398(3) n C13 C14 . 1.390(4) n C14 C15 . 1.393(3) n C15 C16 . 1.389(3) n C16 C17 . 1.506(3) n C17 Ba1 2_655 3.248(2) n O7 C22 . 1.422(3) n O7 C21 . 1.429(3) n O8 C23 . 1.424(3) n O8 C24 . 1.428(3) n O9 C25 . 1.423(3) n O9 C26 . 1.426(3) n O10 C28 . 1.428(3) n O10 C27 . 1.434(3) n C22 C23 . 1.503(4) n C24 C25 . 1.500(4) n C26 C27 . 1.501(4) n