data_2006496 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1267 _journal_page_last 1270 _publ_section_title ; Benzophenone-3,3',4,4'-tetracarboxylic Acid Dihydrate ; loop_ _publ_author_name 'Fitzgerald, Lawrence J.' 'Gerkin, Roger E.' _chemical_name_common "benzophenone-3,3',4,4'-tetracarboxylic acid dihydrate" _chemical_formula_moiety 'C17 H10 O9, 2H2 O' _chemical_formula_sum 'C17 H14 O11' _chemical_formula_weight 394.29 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2 -x, 1/2 +y, -z' '-x,-y,-z' '1/2 +x, 1/2 -y, z' _cell_length_a 11.497(2) _cell_length_b 12.507(2) _cell_length_c 11.789(2) _cell_angle_alpha 90 _cell_angle_beta 101.64(2) _cell_angle_gamma 90 _cell_volume 1660.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.577 _diffrn_ambient_temperature 296 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_calc_attached_atom O1 .18080(10) .17230(10) .86430(10) .0388(4) Uij ? ? O2 .09220(10) .03490(10) .93100(10) .0468(4) Uij ? ? O3 -.09610(10) -.11040(10) .79610(10) .0419(4) Uij ? ? O4 .06760(10) -.20280(10) .86530(10) .0466(4) Uij ? ? O6 .57970(10) .07270(10) .16000(10) .0447(4) Uij ? ? O5 .38960(10) .06730(10) .06940(10) .0411(4) Uij ? ? O8 .52970(10) -.15910(10) .10990(10) .0411(4) Uij ? ? O7 .58830(10) -.26510(10) .26200(10) .0394(4) Uij ? ? O9 .2596(2) .16520(10) .46770(10) .0494(5) Uij ? ? O10 -.19190(10) -.25300(10) .92090(10) .0364(4) Uij ? ? O11 .6723(2) -.3840(2) .1198(2) .0529(5) Uij ? ? C1 .1933(2) .0157(2) .5579(2) .0285(5) Uij ? ? C2 .1879(2) .0691(2) .6601(2) .0274(5) Uij ? ? C3 .1303(2) .02370(10) .74150(10) .0250(4) Uij ? ? C4 .0739(2) -.07500(10) .7176(2) .0272(5) Uij ? ? C5 .0754(2) -.1259(2) .6132(2) .0341(5) Uij ? ? C6 .1358(2) -.0816(2) .5342(2) .0347(5) Uij ? ? C7 .3345(2) .0019(2) .4126(2) .0288(5) Uij ? ? C8 .3701(2) .0478(2) .3173(2) .0296(5) Uij ? ? C9 .4382(2) -.00930(10) .25410(10) .0265(4) Uij ? ? C10 .4721(2) -.11440(10) .2856(2) .0280(5) Uij ? ? C11 .4398(2) -.1587(2) .3830(2) .0323(5) Uij ? ? C12 .3714(2) -.1010(2) .4466(2) .0335(5) Uij ? ? C13 .2615(2) .0687(2) .4777(2) .0313(5) Uij ? ? C14 .1322(2) .0762(2) .8554(2) .0282(5) Uij ? ? C15 .0161(2) -.1340(2) .8021(2) .0300(5) Uij ? ? C16 .4784(2) .04640(10) .1556(2) .0295(5) Uij ? ? C17 .5335(2) -.1807(2) .2105(2) .0296(5) Uij ? ? H2 .226(2) .134(2) .676(2) .035(6) Uiso ? ? H5 .038(2) -.194(2) .599(2) .038(6) Uiso ? ? H6 .140(2) -.120(2) .466(2) .047(6) Uiso ? ? H8 .345(2) .119(2) .292(2) .029(5) Uiso ? ? H11 .461(2) -.234(2) .403(2) .042(6) Uiso ? ? H12 .351(2) -.135(2) .512(2) .033(5) Uiso ? ? H3 .183(2) .200(2) .937(2) .071(8) Uiso ? ? H4 -.125(3) -.160(2) .847(3) .090(10) Uiso ? ? H9 .417(2) .097(2) .013(2) .069(8) Uiso ? ? H10 .621(3) -.305(3) .203(3) .100(10) Uiso ? ? H13 -.267(2) -.268(2) .895(2) .062(8) Uiso ? ? H14 -.150(3) -.312(3) .910(3) .090(10) Uiso ? ? H15 .635(6) -.381(5) .055(5) .23(3) Uiso ? ? H16 .665(5) -.442(4) .121(5) .18(3) Uiso ? ? 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 O1 .0540(9) .0344(8) .0320(7) -.0115(7) .0179(7) -.0094(6) O2 .0640(10) .0472(9) .0353(8) -.0173(8) .0250(7) -.0052(7) O3 .0288(7) .0493(9) .0505(9) .0023(7) .0150(6) .0130(8) O4 .0386(8) .0444(9) .0596(10) .0065(7) .0169(7) .0229(8) O6 .0373(8) .0469(9) .0535(9) -.0032(7) .0181(7) .0177(7) O5 .0439(8) .0494(9) .0317(7) -.0011(7) .0116(7) .0125(7) O8 .0564(9) .0423(8) .0299(7) .0066(7) .0214(6) .0062(6) O7 .0487(9) .0363(8) .0349(7) .0124(7) .0128(7) .0043(6) O9 .0770(10) .0299(8) .0514(9) .0008(8) .0367(9) .0010(7) O10 .0314(8) .0352(8) .0449(8) -.0031(7) .0135(7) -.0100(7) O11 .0590(10) .0450(10) .0560(10) .0009(9) .0158(9) -.0152(9) C1 .0307(10) .0286(10) .0287(9) .0014(8) .0117(8) .0003(8) C2 .0285(9) .0252(10) .0301(9) -.0015(8) .0096(8) -.0014(8) C3 .0257(9) .0250(9) .0254(8) .0010(7) .0080(7) -.0011(7) C4 .0257(9) .0257(9) .0314(9) .0007(7) .0086(7) .0022(7) C5 .0400(10) .0290(10) .0360(10) -.0065(9) .0127(9) -.0053(8) C6 .0420(10) .0340(10) .0300(10) -.0029(9) .0134(8) -.0080(8) C7 .0322(10) .0294(10) .0268(9) -.0018(8) .0103(7) -.0009(8) C8 .0334(10) .0274(10) .0294(9) -.0018(8) .0099(8) .0022(8) C9 .0288(9) .0281(9) .0239(8) -.0038(8) .0083(7) .0014(7) C10 .0294(9) .0294(10) .0262(9) -.0008(8) .0080(7) .0017(8) C11 .0400(10) .0300(10) .0288(10) .0027(9) .0123(8) .0063(8) C12 .0420(10) .0340(10) .0286(9) -.0002(9) .0163(8) .0067(8) C13 .0380(10) .0320(10) .0267(9) -.0004(9) .0125(8) -.0002(8) C14 .0285(9) .0300(10) .0276(9) -.0003(8) .0092(7) -.0006(8) C15 .0290(9) .0287(10) .0339(10) -.0035(8) .0098(8) -.0019(8) C16 .0370(10) .0256(9) .0288(9) .0032(8) .0140(8) .0037(8) C17 .0311(10) .0273(10) .0325(10) -.0022(8) .0111(8) .0019(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C14 ? ? 1.320(2) yes O1 H3 ? ? .92(3) no O2 C14 ? ? 1.201(2) yes O3 C15 ? ? 1.311(2) yes O3 H4 ? ? .96(3) no O4 C15 ? ? 1.211(2) yes O5 C16 ? ? 1.312(2) yes O5 H9 ? ? .88(3) no O6 C16 ? ? 1.201(2) yes O7 C17 ? ? 1.314(2) yes O7 H10 ? ? .99(3) no O8 C17 ? ? 1.209(2) yes O9 C13 ? ? 1.212(2) no O10 H13 ? ? .87(3) no O10 H14 ? ? .91(3) no O11 H15 ? ? .79(6) no O11 H16 ? ? .74(5) no C1 C2 ? ? 1.390(2) no C1 C6 ? ? 1.387(3) no C1 C13 ? ? 1.499(2) no C2 C3 ? ? 1.392(2) no C2 H2 ? ? .92(2) no C3 C4 ? ? 1.396(2) no C3 C14 ? ? 1.490(2) no C4 C5 ? ? 1.389(3) no C4 C15 ? ? 1.499(2) no C5 C6 ? ? 1.385(3) no C5 H5 ? ? .96(2) no C6 H6 ? ? .95(2) no C7 C8 ? ? 1.394(2) no C7 C12 ? ? 1.389(3) no C7 C13 ? ? 1.501(2) no C8 C9 ? ? 1.384(2) no C8 H8 ? ? .96(2) no C9 C10 ? ? 1.400(2) no C9 C16 ? ? 1.505(2) no C10 C11 ? ? 1.390(2) no C10 C17 ? ? 1.490(2) no C11 C12 ? ? 1.392(3) no C11 H11 ? ? .99(2) no C12 H12 ? ? .95(2) no