data_2200485 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m277 _journal_page_last m279 _publ_section_title ; Tris(\m-1,4-benzenedicarboxylate)tetrakis(dimethyl sulfoxide)di-\m~3~-hydroxo-tetrazinc dihydrate ; loop_ _publ_author_name 'Wang, Ruihu' 'Hong, Maochun' 'Liang, Yucang' 'Cao, Rong' _chemical_name_common 'C32 H42 O20 S4 Zn4' _chemical_formula_moiety 'C32 H38 O18 S4 Zn4, 2H2 O' _chemical_formula_sum 'C32 H42 O20 S4 Zn4' _chemical_formula_iupac '[Zn4 (O H)2 (C8 H4 O4)3 (C2 H6 O S)4], 2H2 O' _chemical_formula_weight 1136.38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.4988(2) _cell_length_b 17.16590(10) _cell_length_c 18.1536(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4518.16(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.671 _diffrn_ambient_temperature 293(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 Zn1 .55551(5) .06052(4) .54823(4) .0276(2) Uani d . 1 . . Zn Zn2 .34708(5) .05295(4) .60236(4) .0270(2) Uani d . 1 . . Zn S1 .62938(15) .20725(11) .46236(11) .0530(6) Uani d . 1 . . S S2 .73751(15) .04497(14) .64932(12) .0646(6) Uani d . 1 . . S O .4193(3) .0397(2) .5129(2) .0260(9) Uani d D 1 . . O H1O .3903(7) .0724(7) .4789(8) .047 Uiso d RD 1 . . H O1 .5771(4) .1320(3) .4588(2) .0492(13) Uani d . 1 . . O O2 .6927(3) .0796(3) .5822(2) .0496(13) Uani d . 1 . . O O11 .5409(3) -.0143(2) .6402(2) .0359(11) Uani d . 1 . . O O12 .3956(3) -.0159(3) .6800(2) .0380(11) Uani d . 1 . . O O13 .4844(3) -.3425(3) .8885(2) .0436(12) Uani d . 1 . . O O14 .6315(3) -.3431(3) .8528(2) .0402(11) Uani d . 1 . . O O21 .2186(3) .0194(3) .5967(3) .0512(14) Uani d . 1 . . O O22 .2152(4) .1107(3) .5125(4) .0736(18) Uani d . 1 . . O C1 .7294(9) .1879(8) .4128(8) .167(7) Uani d . 1 . . C H1A .7689 .1546 .4412 .250 Uiso calc R 1 . . H H1B .7608 .2359 .4024 .250 Uiso calc R 1 . . H H1C .7137 .1625 .3673 .250 Uiso calc R 1 . . H C2 .5754(11) .2669(6) .3958(7) .167(8) Uani d . 1 . . C H2A .5168 .2842 .4142 .251 Uiso calc R 1 . . H H2B .5664 .2378 .3513 .251 Uiso calc R 1 . . H H2C .6137 .3113 .3858 .251 Uiso calc R 1 . . H C3 .6908(6) .0934(7) .7263(4) .087(3) Uani d . 1 . . C H3A .6279 .0775 .7332 .130 Uiso calc R 1 . . H H3B .6931 .1486 .7184 .130 Uiso calc R 1 . . H H3C .7260 .0804 .7694 .130 Uiso calc R 1 . . H C4 .8496(5) .0862(6) .6520(5) .079(3) Uani d . 1 . . C H4A .8859 .0654 .6124 .118 Uiso calc R 1 . . H H4B .8784 .0738 .6982 .118 Uiso calc R 1 . . H H4C .8453 .1418 .6470 .118 Uiso calc R 1 . . H C11 .4772(5) -.0409(3) .6793(3) .0299(15) Uani d . 1 . . C C12 .4993(4) -.1076(4) .7296(3) .0306(15) Uani d . 1 . . C C13 .5848(5) -.1421(4) .7274(4) .0403(17) Uani d . 1 . . C H13A .6309 -.1208 .6980 .048 Uiso calc R 1 . . H C14 .6032(5) -.2086(4) .7686(4) .0410(17) Uani d . 1 . . C H14A .6612 -.2318 .7666 .049 Uiso calc R 1 . . H C15 .5346(4) -.2402(4) .8127(3) .0311(15) Uani d . 1 . . C C16 .4494(5) -.2048(4) .8163(4) .0385(16) Uani d . 1 . . C H16A .4040 -.2252 .8469 .046 Uiso calc R 1 . . H C17 .4314(4) -.1391(4) .7749(3) .0337(15) Uani d . 1 . . C H17A .3735 -.1158 .7773 .040 Uiso calc R 1 . . H C18 .5507(5) -.3142(3) .8553(3) .0299(14) Uani d . 1 . . C C21 .1803(4) .0549(5) .5457(4) .0426(17) Uani d . 1 . . C C22 .0858(4) .0265(4) .5231(4) .0396(17) Uani d . 1 . . C C23 .0384(5) .0649(5) .4680(4) .0490(19) Uani d . 1 . . C H23A .0642 .1089 .4463 .059 Uiso calc R 1 . . H C24 -.0471(5) .0388(5) .4447(4) .051(2) Uani d . 1 . . C H24A -.0784 .0651 .4075 .061 Uiso calc R 1 . . H O1W .3082(15) .2097(12) .4212(10) .429(16) Uani d D 1 . . O H2OW .2861(15) .2497(13) .4523(11) .772 Uiso d RD 1 . . H H1OW .2817(15) .1618(14) .4409(10) .772 Uiso d RD 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 Zn1 .0319(4) .0251(4) .0258(4) -.0042(3) -.0006(3) -.0033(3) Zn2 .0280(4) .0240(4) .0291(4) -.0010(3) -.0030(3) -.0011(3) S1 .0799(15) .0353(10) .0439(11) -.0202(10) .0025(10) .0008(9) S2 .0618(14) .0663(15) .0657(14) -.0012(12) -.0192(11) .0018(11) O .028(2) .022(2) .028(2) .0044(18) -.0016(17) .0001(17) O1 .069(3) .038(3) .040(3) -.020(3) .000(2) .004(2) O2 .044(3) .067(4) .038(3) -.009(3) -.008(2) .002(3) O11 .044(3) .028(2) .036(2) -.007(2) -.008(2) .006(2) O12 .048(3) .032(3) .034(3) .012(2) .000(2) .007(2) O13 .050(3) .033(3) .048(3) .005(2) .006(2) .018(2) O14 .041(3) .030(3) .049(3) .001(2) -.003(2) .009(2) O21 .034(3) .078(4) .042(3) -.012(3) -.002(2) -.005(3) O22 .048(3) .050(4) .122(5) -.016(3) -.021(3) .015(4) C1 .147(12) .126(12) .227(16) -.069(10) .135(12) -.044(11) C2 .32(2) .059(7) .120(10) -.037(10) -.126(12) .029(7) C3 .073(6) .145(10) .043(5) -.009(7) -.003(4) -.019(6) C4 .047(5) .115(8) .074(6) .005(5) -.014(4) -.018(6) C11 .041(4) .022(3) .027(3) .003(3) -.007(3) .002(3) C12 .037(4) .022(3) .033(4) .003(3) -.003(3) .003(3) C13 .046(4) .032(4) .043(4) -.002(3) -.002(3) .012(3) C14 .037(4) .033(4) .052(4) .004(3) -.007(3) .013(3) C15 .042(4) .021(3) .030(3) .001(3) -.001(3) .002(3) C16 .045(4) .032(4) .038(4) -.001(3) .008(3) .010(3) C17 .037(4) .029(3) .036(4) .008(3) .001(3) .003(3) C18 .045(4) .016(3) .028(3) .000(3) -.004(3) -.003(3) C21 .029(4) .049(5) .049(4) .003(4) -.001(3) -.020(4) C22 .025(3) .048(4) .045(4) .002(3) -.004(3) -.007(3) C23 .037(4) .049(5) .061(5) -.010(4) -.003(3) .004(4) C24 .034(4) .062(5) .058(5) .001(4) -.011(4) .001(4) O1W .57(3) .35(3) .36(2) -.02(2) .37(2) -.015(19) 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 Zn1 O1 . 2.058(4) yes Zn1 O 5_656 2.079(4) yes Zn1 O13 3_656 2.104(4) yes Zn1 O . 2.107(4) yes Zn1 O2 . 2.108(5) yes Zn1 O11 . 2.117(4) yes Zn1 Zn1 5_656 3.1582(13) yes Zn2 O . 1.947(4) yes Zn2 O21 . 1.953(4) yes Zn2 O12 . 1.969(4) yes Zn2 O14 3_656 1.986(4) yes S1 O1 . 1.500(5) no S1 C1 . 1.739(11) no S1 C2 . 1.767(10) no S2 O2 . 1.503(5) no S2 C3 . 1.762(9) no S2 C4 . 1.774(8) no O Zn1 5_656 2.079(4) no O H1O . .9343 no O11 C11 . 1.252(7) no O12 C11 . 1.258(7) no O13 C18 . 1.234(7) no O13 Zn1 3_646 2.104(4) no O14 C18 . 1.273(7) no O14 Zn2 3_646 1.986(4) no O21 C21 . 1.240(8) no O22 C21 . 1.239(9) no C1 H1A . .9600 no C1 H1B . .9600 no C1 H1C . .9600 no C2 H2A . .9600 no C2 H2B . .9600 no C2 H2C . .9600 no C3 H3A . .9600 no C3 H3B . .9600 no C3 H3C . .9600 no C4 H4A . .9600 no C4 H4B . .9600 no C4 H4C . .9600 no C11 C12 . 1.498(8) no C12 C13 . 1.375(9) no C12 C17 . 1.394(9) no C13 C14 . 1.390(9) no C13 H13A . .9300 no C14 C15 . 1.387(9) no C14 H14A . .9300 no C15 C16 . 1.377(9) no C15 C18 . 1.507(8) no C16 C17 . 1.380(9) no C16 H16A . .9300 no C17 H17A . .9300 no C21 C22 . 1.510(9) no C22 C23 . 1.382(9) no C22 C24 5_556 1.384(10) no C23 C24 . 1.384(9) no C23 H23A . .9300 no C24 C22 5_556 1.384(10) no C24 H24A . .9300 no O1W H2OW . .9448 no O1W H1OW . .9752 no