#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200209.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_2200209 _publ_section_title ; Tetra-\m-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')- lanthanum(III)] ; loop_ _publ_author_name 'Shi, Qian' 'Hu, Maolin' 'Cao, Rong' 'Liang, Yucang' 'Hong, Maochun' _chemical_formula_moiety 'C66 H46 La2 N4 O12' _chemical_formula_sum 'C66 H46 La2 N4 O12' _chemical_formula_iupac '[La2 (C7 H5 O2)6 (C12 H8 N2)2]' _chemical_formula_weight 1364.92 _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 10.9356(2) _cell_length_b 11.9818(2) _cell_length_c 12.4945(3) _cell_angle_alpha 104.8880(10) _cell_angle_beta 93.2680(10) _cell_angle_gamma 113.4020(10) _cell_volume 1428.48(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.585 _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 La -.135359(14) -.064305(13) -.147434(12) .03130(7) Uani d . 1 . . La O1 -.1594(2) .14151(19) -.06398(19) .0532(6) Uani d . 1 . . O O2 -.00697(19) .14069(18) .05750(17) .0420(5) Uani d . 1 . . O O3 -.24532(19) -.13991(19) .00349(17) .0444(5) Uani d . 1 . . O O4 -.09329(19) -.09061(19) .15456(17) .0469(5) Uani d . 1 . . O O5 -.0776(2) -.18940(18) -.32531(17) .0470(5) Uani d . 1 . . O O6 -.27652(19) -.28549(18) -.27926(17) .0465(5) Uani d . 1 . . O N1 -.1939(2) .0122(2) -.3216(2) .0414(5) Uani d . 1 . . N N2 -.3883(2) -.0725(2) -.1963(2) .0392(5) Uani d . 1 . . N C1 -.1033(3) .0481(3) -.3865(3) .0499(7) Uani d . 1 . . C H1 -.0300 .0274 -.3826 .060 Uiso calc R 1 . . H C2 -.1123(4) .1156(3) -.4605(3) .0578(9) Uani d . 1 . . C H2 -.0485 .1361 -.5068 .069 Uiso calc R 1 . . H C3 -.2159(4) .1506(3) -.4635(3) .0581(9) Uani d . 1 . . C H3 -.2212 .1988 -.5097 .070 Uiso calc R 1 . . H C4 -.3144(3) .1146(3) -.3973(3) .0485(7) Uani d . 1 . . C C5 -.4279(4) .1459(3) -.3971(3) .0612(9) Uani d . 1 . . C H5 -.4353 .1964 -.4402 .073 Uiso calc R 1 . . H C6 -.5232(4) .1043(3) -.3364(3) .0616(9) Uani d . 1 . . C H6 -.5959 .1259 -.3384 .074 Uiso calc R 1 . . H C7 -.5155(3) .0267(3) -.2683(3) .0468(7) Uani d . 1 . . C C8 -.6144(3) -.0214(3) -.2047(3) .0568(9) Uani d . 1 . . C H8 -.6912 -.0059 -.2077 .068 Uiso calc R 1 . . H C9 -.5985(3) -.0902(3) -.1392(3) .0547(8) Uani d . 1 . . C H9 -.6631 -.1213 -.0961 .066 Uiso calc R 1 . . H C10 -.4830(3) -.1140(3) -.1375(3) .0481(7) Uani d . 1 . . C H10 -.4728 -.1616 -.0923 .058 Uiso calc R 1 . . H C11 -.4034(3) -.0023(3) -.2620(2) .0385(6) Uani d . 1 . . C C12 -.3009(3) .0423(3) -.3277(2) .0398(6) Uani d . 1 . . C C25 -.0702(3) .1973(3) .0226(2) .0367(6) Uani d . 1 . . C C26 -.0376(3) .3331(2) .0848(2) .0365(6) Uani d . 1 . . C C27 -.1281(3) .3832(3) .0642(3) .0476(7) Uani d . 1 . . C H27 -.2096 .3313 .0145 .057 Uiso calc R 1 . . H C28 -.0972(4) .5099(3) .1173(3) .0587(9) Uani d . 1 . . C H28 -.1587 .5429 .1048 .070 Uiso calc R 1 . . H C29 .0246(4) .5869(3) .1887(3) .0632(10) Uani d . 1 . . C H29 .0458 .6725 .2235 .076 Uiso calc R 1 . . H C30 .1146(4) .5389(3) .2091(3) .0605(9) Uani d . 1 . . C H30 .1969 .5920 .2574 .073 Uiso calc R 1 . . H C31 .0839(3) .4112(3) .1578(3) .0471(7) Uani d . 1 . . C H31 .1449 .3783 .1725 .057 Uiso calc R 1 . . H C32 -.2088(3) -.1552(2) .0936(2) .0370(6) Uani d . 1 . . C C33 -.3104(3) -.2564(2) .1341(2) .0377(6) Uani d . 1 . . C C34 -.4448(3) -.3183(3) .0809(3) .0550(8) Uani d . 1 . . C H34 -.4724 -.2972 .0202 .066 Uiso calc R 1 . . H C35 -.5378(4) -.4113(4) .1178(3) .0698(11) Uani d . 1 . . C H35 -.6279 -.4518 .0819 .084 Uiso calc R 1 . . H C36 -.4993(4) -.4443(3) .2060(3) .0671(10) Uani d . 1 . . C H36 -.5623 -.5083 .2293 .081 Uiso calc R 1 . . H C37 -.3676(4) -.3829(3) .2601(3) .0650(10) Uani d . 1 . . C H37 -.3412 -.4049 .3207 .078 Uiso calc R 1 . . H C38 -.2730(3) -.2881(3) .2254(3) .0500(8) Uani d . 1 . . C H38 -.1839 -.2458 .2638 .060 Uiso calc R 1 . . H C39 -.1889(3) -.2858(3) -.3417(2) .0376(6) Uani d . 1 . . C C40 -.2195(3) -.4036(3) -.4372(2) .0392(6) Uani d . 1 . . C C41 -.1209(4) -.4147(3) -.4977(3) .0545(8) Uani d . 1 . . C H41 -.0335 -.3495 -.4777 .065 Uiso calc R 1 . . H C42 -.1520(5) -.5227(4) -.5882(3) .0714(11) Uani d . 1 . . C H42 -.0853 -.5303 -.6284 .086 Uiso calc R 1 . . H C43 -.2805(5) -.6179(4) -.6181(3) .0759(12) Uani d . 1 . . C H43 -.3011 -.6897 -.6794 .091 Uiso calc R 1 . . H C44 -.3795(4) -.6087(3) -.5587(3) .0670(10) Uani d . 1 . . C H44 -.4671 -.6735 -.5800 .080 Uiso calc R 1 . . H C45 -.3483(3) -.5025(3) -.4670(3) .0495(7) Uani d . 1 . . C H45 -.4145 -.4974 -.4250 .059 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 La .03122(10) .02742(10) .03333(10) .01076(7) .00642(6) .00887(6) O1 .0514(12) .0375(11) .0609(14) .0211(10) -.0101(11) .0000(10) O2 .0470(11) .0388(10) .0498(12) .0256(9) .0116(9) .0169(9) O3 .0410(11) .0505(12) .0467(12) .0173(9) .0155(9) .0252(10) O4 .0388(11) .0417(11) .0498(12) .0056(9) .0094(9) .0154(10) O5 .0474(12) .0368(11) .0471(12) .0112(9) .0145(10) .0070(9) O6 .0421(11) .0410(11) .0468(12) .0127(9) .0131(10) .0048(9) N1 .0445(13) .0411(13) .0405(13) .0191(11) .0098(11) .0138(11) N2 .0354(12) .0356(12) .0413(13) .0123(10) .0056(10) .0082(10) C1 .0551(18) .0504(18) .0489(18) .0235(15) .0165(15) .0194(15) C2 .073(2) .0526(19) .0503(19) .0245(18) .0204(17) .0221(16) C3 .078(2) .0501(19) .0495(19) .0255(18) .0083(17) .0245(16) C4 .0556(18) .0397(16) .0453(17) .0193(14) -.0024(14) .0093(14) C5 .074(2) .059(2) .060(2) .0384(19) -.0013(19) .0198(18) C6 .062(2) .056(2) .071(2) .0390(18) -.0004(19) .0062(18) C7 .0469(17) .0409(16) .0472(17) .0227(14) .0018(14) -.0003(13) C8 .0467(18) .0541(19) .064(2) .0283(16) .0054(16) -.0013(17) C9 .0417(16) .0553(19) .056(2) .0181(15) .0131(15) .0027(16) C10 .0431(16) .0448(17) .0496(18) .0136(13) .0102(14) .0114(14) C11 .0384(15) .0311(14) .0358(15) .0127(12) -.0031(12) -.0008(12) C12 .0446(16) .0347(14) .0361(15) .0172(13) .0011(12) .0052(12) C25 .0342(14) .0330(14) .0453(16) .0158(12) .0123(13) .0122(12) C26 .0423(15) .0316(14) .0386(15) .0164(12) .0115(12) .0135(12) C27 .0500(17) .0427(16) .0526(18) .0246(14) .0092(14) .0106(14) C28 .079(2) .0486(18) .062(2) .0418(18) .0163(19) .0147(17) C29 .096(3) .0342(16) .055(2) .0294(18) .009(2) .0045(15) C30 .069(2) .0392(17) .055(2) .0125(16) -.0056(17) .0052(15) C31 .0499(17) .0406(16) .0471(17) .0162(14) .0016(14) .0139(14) C32 .0379(15) .0320(14) .0421(16) .0140(12) .0165(13) .0126(12) C33 .0400(15) .0294(13) .0440(16) .0137(12) .0164(12) .0116(12) C34 .0477(18) .0550(19) .0517(19) .0067(15) .0088(15) .0238(16) C35 .050(2) .063(2) .070(2) -.0059(17) .0113(18) .0255(19) C36 .067(2) .050(2) .081(3) .0103(18) .032(2) .0337(19) C37 .075(2) .063(2) .078(3) .032(2) .028(2) .048(2) C38 .0489(17) .0478(17) .065(2) .0228(15) .0172(16) .0313(16) C39 .0419(15) .0328(14) .0357(15) .0141(13) .0027(12) .0105(12) C40 .0545(17) .0350(14) .0311(14) .0217(13) .0043(12) .0119(12) C41 .070(2) .0488(18) .0497(19) .0295(16) .0184(16) .0156(15) C42 .112(3) .075(3) .050(2) .062(3) .027(2) .0160(19) C43 .126(4) .055(2) .046(2) .051(3) -.007(2) -.0020(17) C44 .082(3) .0412(18) .057(2) .0186(18) -.017(2) .0014(16) C45 .0537(18) .0404(16) .0464(18) .0157(14) -.0025(14) .0098(14) 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 La O2 2 2.4460(19) yes La O3 . 2.4685(19) yes La O4 2 2.4756(18) yes La O6 . 2.5173(19) yes La O1 . 2.542(2) yes La O5 . 2.6048(19) yes La N1 . 2.704(2) yes La N2 . 2.756(2) yes La O2 . 2.860(2) yes O1 C25 . 1.249(3) no O2 C25 . 1.272(3) no O2 La 2 2.4460(19) no O3 C32 . 1.255(4) no O4 C32 . 1.259(3) no O4 La 2 2.4756(18) no O5 C39 . 1.262(3) no O6 C39 . 1.270(3) no N1 C1 . 1.325(4) no N1 C12 . 1.358(4) no N2 C10 . 1.314(4) no N2 C11 . 1.363(4) no C1 C2 . 1.399(5) no C2 C3 . 1.357(5) no C3 C4 . 1.395(5) no C4 C12 . 1.416(4) no C4 C5 . 1.432(5) no C5 C6 . 1.334(5) no C6 C7 . 1.433(5) no C7 C11 . 1.404(4) no C7 C8 . 1.404(5) no C8 C9 . 1.351(5) no C9 C10 . 1.402(5) no C11 C12 . 1.438(4) no C25 C26 . 1.495(4) no C26 C31 . 1.382(4) no C26 C27 . 1.388(4) no C27 C28 . 1.382(4) no C28 C29 . 1.373(5) no C29 C30 . 1.364(5) no C30 C31 . 1.389(4) no C32 C33 . 1.506(4) no C33 C38 . 1.382(4) no C33 C34 . 1.386(4) no C34 C35 . 1.379(4) no C35 C36 . 1.361(6) no C36 C37 . 1.365(5) no C37 C38 . 1.385(4) no C39 C40 . 1.498(4) no C40 C41 . 1.380(4) no C40 C45 . 1.383(4) no C41 C42 . 1.388(5) no C42 C43 . 1.364(6) no C43 C44 . 1.371(6) no C44 C45 . 1.382(4) no _cod_database_code 2200209