#------------------------------------------------------------------------------ #$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010694.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_2010694 loop_ _publ_author_name 'Lu, Weimin' 'Wu, Bin' 'Wang, Lina' 'Lu, Yueqing' _publ_section_title ; Aquatris(trans-2,3-dimethylacrylato)(1,10-phenanthroline)ytterbium(III) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 316 _journal_page_last 318 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Yb (C5 H7 O2)3 (C12 H8 N2) (H2 O)]' _chemical_formula_moiety 'C27 H31 N2 O7 Yb' _chemical_formula_sum 'C27 H31 N2 O7 Yb' _chemical_formula_weight 668.59 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 99.92(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.512(3) _cell_length_b 20.472(10) _cell_length_c 14.412(3) _cell_measurement_temperature 293 _cell_volume 2764.0(10) _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_meas 1.64 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 68 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2010694 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z 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_type_symbol Yb .02508(5) .03570(2) .20685(3) .0443 Uani Yb O1 .1090(10) .1360(4) .2433(5) .0661 Uani O O2 .1050(10) .2016(4) .1216(6) .0976 Uani O O3 -.0629(9) -.0626(4) .2581(5) .0595 Uani O O4 -.0824(9) -.0501(4) .1058(5) .0518 Uani O O5 .2309(9) -.0117(5) .1733(5) .0673 Uani O O6 .2201(8) .0061(4) .3216(5) .0591 Uani O O7 .0138(9) .0843(4) .0622(5) .0582 Uani O N1 -.0713(10) .0675(4) .3480(5) .0431 Uani N N2 -.2295(10) .0687(5) .1737(6) .0507 Uani N C1 .0070(10) .0693(6) .4317(8) .0543 Uani C C2 -.045(2) .0883(7) .5129(8) .0664 Uani C C3 -.182(2) .1064(7) .5055(8) .0639 Uani C C4 -.2700(10) .1076(6) .4149(7) .0523 Uani C C5 -.415(2) .1274(7) .4010(9) .0719 Uani C C6 -.4950(10) .1276(7) .3160(10) .0746 Uani C C7 -.4370(10) .1064(7) .2358(8) .0592 Uani C C8 -.5150(10) .1039(7) .1443(10) .0736 Uani C C9 -.4500(10) .0841(8) .0720(9) .0749 Uani C C10 -.3090(10) .0667(7) .0888(9) .0651 Uani C C11 -.2930(10) .0874(5) .2472(7) .0443 Uani C C12 -.2070(10) .0877(5) .3405(7) .0438 Uani C C13 .1310(10) .1897(6) .2058(8) .0586 Uani C C14 .2020(10) .2424(6) .2736(8) .0561 Uani C C15 .213(2) .2339(7) .3620(10) .0782 Uani C C16 .277(2) .2808(9) .4410(10) .1256 Uani C C17 .250(2) .3002(8) .2250(10) .1111 Uani C C18 -.1010(10) -.0842(6) .1765(8) .0482 Uani C C19 -.1740(10) -.1501(6) .1635(8) .0528 Uani C C20 -.241(2) -.1657(7) .0749(9) .0718 Uani C C21 -.324(2) -.2240(10) .0480(10) .1325 Uani C C22 -.175(2) -.1913(8) .2456(9) .0895 Uani C C23 .2870(10) -.0153(6) .2606(8) .0516 Uani C C24 .4320(10) -.0450(7) .2876(9) .0638 Uani C C25 .4920(10) -.0443(6) .3765(8) .0599 Uani C C26 .635(2) -.0717(8) .4140(10) .0851 Uani C C27 .4970(10) -.0728(8) .2082(10) .0817 Uani C H1 .1202 .0505 .4393 .0858 Uani H H2 .0168 .0886 .5722 .0784 Uani H H3 -.2202 .1183 .5600 .0858 Uani H H4 -.4569 .1406 .4536 .0830 Uani H H5 -.5913 .1419 .3079 .0858 Uani H H6 -.6129 .1163 .1319 .0858 Uani H H7 -.5011 .0828 .0093 .0866 Uani H H8 -.2651 .0521 .0381 .0821 Uani H H9 .1765 .1941 .3820 .0766 Uani H H10 .2703 .2617 .5000 .1552 Uani H H11 .2255 .3206 .4339 .1552 Uani H H12 .3740 .2885 .4370 .1552 Uani H H13 .2008 .3379 .2400 .0766 Uani H H14 .3499 .3062 .2442 .1224 Uani H H15 .2304 .2934 .1584 .1224 Uani H H16 -.2314 -.1349 .0265 .0883 Uani H H17 -.3561 -.2226 -.0187 .1513 Uani H H18 -.2637 -.2609 .0626 .1224 Uani H H19 -.4011 -.2254 .0797 .1513 Uani H H20 -.1326 -.2317 .2360 .1047 Uani H H21 -.2707 -.1974 .2542 .1047 Uani H H22 -.1226 -.1701 .2993 .1047 Uani H H23 .4669 -.0335 .4533 .0858 Uani H H24 .6246 -.1133 .4406 .0858 Uani H H25 .6877 -.0759 .3636 .1011 Uani H H26 .6843 -.0432 .4602 .1011 Uani H H27 .5110 -.0387 .1663 .1011 Uani H H28 .4358 -.1050 .1762 .0959 Uani H H29 .5869 -.0920 .2334 .0858 Uani H H30 .0586 .1262 .0569 .0709 Uani H H31 -.0353 .0643 .0065 .1333 Uani 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 _atom_site_aniso_type_symbol Yb .0529(3) .0495(3) .0323(3) .0037(3) .0124(2) -.0023(3) Yb O1 .105(7) .048(5) .045(5) -.011(5) .013(5) -.001(4) O O2 .180(10) .063(6) .049(5) -.017(7) .031(7) .001(5) O O3 .081(6) .056(5) .040(4) -.013(5) .009(4) -.006(4) O O4 .075(5) .048(5) .034(4) -.003(4) .015(4) -.010(3) O O5 .059(5) .100(7) .046(5) .020(5) .016(4) -.013(5) O O6 .053(5) .082(6) .042(4) .017(5) .007(4) -.008(4) O O7 .080(6) .065(5) .031(4) .000(5) .013(4) .006(4) O N1 .059(6) .044(5) .027(4) .007(5) .008(4) .008(4) N N2 .057(6) .055(6) .040(5) .006(5) .007(4) -.008(5) N C1 .065(8) .056(7) .044(7) .012(7) .015(6) .006(6) C C2 .087(10) .077(10) .038(6) .001(8) .018(6) -.009(6) C C3 .091(10) .065(8) .039(6) .002(8) .023(7) -.007(6) C C4 .061(7) .053(7) .044(6) .006(6) .014(6) -.004(6) C C5 .090(10) .080(10) .054(8) .011(8) .028(8) -.010(7) C C6 .077(10) .080(10) .075(10) .018(8) .030(8) -.001(8) C C7 .063(8) .066(8) .049(7) .005(7) .010(6) -.003(6) C C8 .055(8) .090(10) .078(9) .012(8) .010(7) .013(9) C C9 .064(8) .110(10) .049(7) .015(8) .000(6) -.004(8) C C10 .073(9) .072(9) .053(8) .002(8) .017(7) -.005(7) C C11 .050(6) .044(7) .042(6) .001(5) .017(5) .001(5) C C12 .062(7) .033(6) .039(6) .008(5) .017(5) .006(5) C C13 .085(9) .054(8) .041(6) .002(7) .022(6) .000(6) C C14 .072(8) .042(7) .056(8) .009(6) .016(7) .004(6) C C15 .100(10) .061(9) .073(10) -.014(8) .012(9) -.024(8) C C16 .15(2) .100(10) .110(10) -.010(10) -.030(10) -.030(10) C C17 .15(2) .070(10) .130(10) -.030(10) .060(10) -.010(10) C C18 .058(7) .049(7) .040(6) .000(6) .013(5) -.012(6) C C19 .059(7) .052(7) .052(7) .012(6) .020(6) .000(6) C C20 .080(9) .080(10) .057(8) -.028(8) .010(7) -.016(7) C C21 .15(2) .12(2) .13(2) .000(10) .010(10) -.020(10) C C22 .120(10) .090(10) .052(8) -.010(10) -.003(8) .014(8) C C23 .065(7) .054(8) .036(6) .004(6) .008(6) .001(5) C C24 .059(7) .074(9) .062(8) .008(7) .020(6) .006(7) C C25 .063(7) .069(9) .044(7) .011(7) -.002(6) .009(6) C C26 .072(9) .110(10) .073(9) .026(9) .007(8) .003(9) C C27 .066(9) .100(10) .080(10) .032(8) .028(8) .005(9) C 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 Yb O1 . . 2.233(8) yes Yb O3 . . 2.347(8) yes Yb O4 . . 2.396(7) yes Yb O5 . . 2.310(8) yes Yb O6 . . 2.342(7) yes Yb O7 . . 2.295(7) yes Yb N1 . . 2.458(8) yes Yb N2 . . 2.480(9) yes O1 C13 . . 1.260(10) yes O2 C13 . . 1.220(10) yes O3 C18 . . 1.250(10) yes O4 C18 . . 1.270(10) yes O5 C23 . . 1.280(10) yes O6 C23 . . 1.250(10) yes N1 C1 . . 1.300(10) no N1 C12 . . 1.340(10) no N2 C10 . . 1.320(10) no N2 C11 . . 1.360(10) no C1 C2 . . 1.40(2) no C2 C3 . . 1.35(2) no C3 C4 . . 1.43(2) no C4 C5 . . 1.42(2) no C4 C12 . . 1.380(10) no C5 C6 . . 1.32(2) no C6 C7 . . 1.43(2) no C7 C8 . . 1.40(2) no C7 C11 . . 1.40(2) no C8 C9 . . 1.37(2) no C9 C10 . . 1.36(2) no C11 C12 . . 1.450(10) no C13 C14 . . 1.53(2) no C14 C15 . . 1.28(2) no C14 C17 . . 1.49(2) no C15 C16 . . 1.53(2) no C18 C19 . . 1.51(2) no C19 C20 . . 1.36(2) no C19 C22 . . 1.45(2) no C20 C21 . . 1.45(2) no C23 C24 . . 1.50(2) no C24 C25 . . 1.31(2) no C24 C27 . . 1.51(2) no C25 C26 . . 1.49(2) no