#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300998.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_4300998 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_moiety 'C27 H36 Er N2 O8' _chemical_formula_sum 'C27 H36 Er N2 O8' _chemical_formula_weight 683.84 _symmetry_cell_setting monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.6406(12) _cell_length_b 16.578(2) _cell_length_c 10.1643(14) _cell_angle_alpha 90.00 _cell_angle_beta 96.79(3) _cell_angle_gamma 90.00 _cell_volume 1445.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.571 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er Er -0.015330(16) 0.26515(9) 0.872265(13) 0.03955(7) Uani 1 1 d . . . O1 O -0.2059(12) 0.3498(6) 0.9370(9) 0.063(3) Uani 1 1 d . . . O2 O -0.2070(10) 0.1819(5) 0.9409(8) 0.050(2) Uani 1 1 d . . . O3 O -0.1410(4) 0.2633(8) 0.6581(3) 0.0689(10) Uani 1 1 d . A . O4 O 0.0312(13) 0.3907(5) 0.7778(8) 0.062(3) Uani 1 1 d . A . O5 O 0.0291(13) 0.1400(5) 0.7849(8) 0.060(3) Uani 1 1 d . . . O6 O 0.2362(4) 0.2689(8) 0.8167(3) 0.0589(9) Uani 1 1 d . . . O7 O 0.3494(14) 0.4797(4) 1.3672(10) 0.066(3) Uani 1 1 d . . . O8 O 0.3590(14) 0.0518(5) 1.3729(8) 0.062(3) Uani 1 1 d . . . N1 N 0.1228(15) 0.3442(6) 1.0754(10) 0.051(3) Uani 1 1 d . . . N2 N 0.1136(14) 0.1859(5) 1.0618(9) 0.049(2) Uani 1 1 d . . . C1 C 0.1125(17) 0.4238(6) 1.0674(10) 0.073(5) Uani 1 1 d . . . H1A H 0.0551 0.4462 0.9931 0.087 Uiso 1 1 calc R . . C2 C 0.1840(15) 0.4767(7) 1.1658(13) 0.054(3) Uani 1 1 d . . . H2A H 0.1721 0.5324 1.1619 0.065 Uiso 1 1 calc R . . C3 C 0.2743(15) 0.4370(7) 1.2697(11) 0.047(3) Uani 1 1 d . . . C4 C 0.2825(17) 0.3522(8) 1.2711(13) 0.046(3) Uani 1 1 d . . . H4 H 0.3463 0.3254 1.3372 0.056 Uiso 1 1 calc R . . C5 C 0.1988(17) 0.3121(7) 1.1777(11) 0.036(2) Uani 1 1 d . . . C6 C 0.2014(17) 0.2226(7) 1.1695(12) 0.042(3) Uani 1 1 d . . . C7 C 0.2742(16) 0.1722(9) 1.2789(13) 0.048(3) Uani 1 1 d . . . H7 H 0.3220 0.1963 1.3558 0.057 Uiso 1 1 calc R . . C8 C 0.2718(12) 0.0898(6) 1.2677(11) 0.043(3) Uani 1 1 d . . . C9 C 0.1927(18) 0.0572(7) 1.1577(13) 0.058(3) Uani 1 1 d . . . H9A H 0.1902 0.0014 1.1478 0.069 Uiso 1 1 calc R . . C10 C 0.1178(15) 0.1038(6) 1.0628(12) 0.061(3) Uani 1 1 d . . . H10A H 0.0636 0.0775 0.9907 0.073 Uiso 1 1 calc R . . C11 C 0.355(2) 0.5655(7) 1.3655(13) 0.071(5) Uani 1 1 d . . . H11A H 0.4148 0.5846 1.4449 0.106 Uiso 1 1 calc R . . H11B H 0.2509 0.5867 1.3605 0.106 Uiso 1 1 calc R . . H11C H 0.4025 0.5833 1.2898 0.106 Uiso 1 1 calc R . . C12 C 0.3505(18) -0.0350(7) 1.3682(13) 0.068(4) Uani 1 1 d . . . H12A H 0.4129 -0.0571 1.4441 0.102 Uiso 1 1 calc R . . H12B H 0.3887 -0.0540 1.2889 0.102 Uiso 1 1 calc R . . H12C H 0.2441 -0.0517 1.3686 0.102 Uiso 1 1 calc R . . C13 C -0.3146(16) 0.3408(6) 1.0023(12) 0.063(4) Uani 1 1 d . . . C14 C -0.3686(7) 0.2600(10) 1.0464(6) 0.073(2) Uani 1 1 d . . . H14A H -0.3492 0.2600 1.1423 0.088 Uiso 1 1 calc R . . H14B H -0.4810 0.2596 1.0245 0.088 Uiso 1 1 calc R . . C15 C -0.3214(14) 0.1926(8) 1.0094(12) 0.060(4) Uani 1 1 d . . . C16 C -0.4084(17) 0.4161(9) 1.0391(17) 0.099(4) Uani 1 1 d . . . H16A H -0.3658 0.4637 1.0032 0.148 Uiso 1 1 calc R . . H16B H -0.4015 0.4208 1.1337 0.148 Uiso 1 1 calc R . . H16C H -0.5156 0.4103 1.0030 0.148 Uiso 1 1 calc R . . C17 C -0.387(2) 0.1186(10) 1.0506(16) 0.124(7) Uani 1 1 d . . . H17A H -0.3366 0.0737 1.0142 0.186 Uiso 1 1 calc R . . H17B H -0.4968 0.1173 1.0196 0.186 Uiso 1 1 calc R . . H17C H -0.3732 0.1153 1.1455 0.186 Uiso 1 1 calc R . . C18 C -0.0968(7) 0.2861(4) 0.5552(6) 0.0704(17) Uiso 1 1 d . . . C19 C 0.0025(9) 0.3527(5) 0.5509(6) 0.0737(18) Uani 1 1 d . A . H19A H -0.0489 0.3895 0.4855 0.088 Uiso 1 1 calc R . . H19B H 0.0951 0.3333 0.5156 0.088 Uiso 1 1 calc R . . C20 C 0.0560(10) 0.4010(4) 0.6669(8) 0.0677(16) Uani 1 1 d . . . C21 C -0.1979(16) 0.2798(10) 0.4282(11) 0.066(3) Uiso 0.50 1 d P A 1 H21A H -0.2796 0.3193 0.4256 0.099 Uiso 0.50 1 calc PR A 1 H21B H -0.2428 0.2268 0.4197 0.099 Uiso 0.50 1 calc PR A 1 H21C H -0.1373 0.2894 0.3564 0.099 Uiso 0.50 1 calc PR A 1 C21A C -0.1333(15) 0.2447(7) 0.4230(11) 0.057(3) Uiso 0.50 1 d P A 2 H21D H -0.0576 0.2033 0.4144 0.085 Uiso 0.50 1 calc PR A 2 H21E H -0.1302 0.2835 0.3532 0.085 Uiso 0.50 1 calc PR A 2 H21F H -0.2353 0.2211 0.4173 0.085 Uiso 0.50 1 calc PR A 2 C22 C 0.143(2) 0.4822(12) 0.6524(15) 0.127(8) Uani 1 1 d . A . H22A H 0.1708 0.5055 0.7384 0.190 Uiso 1 1 calc R . . H22B H 0.0764 0.5186 0.5987 0.190 Uiso 1 1 calc R . . H22C H 0.2358 0.4725 0.6113 0.190 Uiso 1 1 calc R . . C23 C 0.1413(9) 0.1108(4) 0.7173(7) 0.0663(16) Uani 1 1 d . . . C24 C 0.2654(7) 0.1564(4) 0.6815(7) 0.0686(16) Uani 1 1 d . . . H24A H 0.3573 0.1226 0.6979 0.082 Uiso 1 1 calc R . . H24B H 0.2461 0.1637 0.5863 0.082 Uiso 1 1 calc R . . C25 C 0.3073(7) 0.2319(4) 0.7348(6) 0.0628(15) Uani 1 1 d . . . C26 C 0.123(3) 0.0324(12) 0.6572(19) 0.130(7) Uani 1 1 d . . . H26A H 0.0377 0.0048 0.6901 0.196 Uiso 1 1 calc R . . H26B H 0.2170 0.0018 0.6787 0.196 Uiso 1 1 calc R . . H26C H 0.1022 0.0381 0.5628 0.196 Uiso 1 1 calc R . . C27 C 0.4487(6) 0.2658(16) 0.6898(6) 0.0840(16) Uani 1 1 d . . . H27A H 0.4716 0.3169 0.7322 0.126 Uiso 1 1 calc R . . H27B H 0.4327 0.2732 0.5955 0.126 Uiso 1 1 calc R . . H27C H 0.5344 0.2296 0.7123 0.126 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er 0.04279(10) 0.03449(9) 0.04183(9) 0.0006(3) 0.00689(6) 0.0006(3) O1 0.066(6) 0.051(5) 0.080(6) -0.015(4) 0.038(5) 0.000(4) O2 0.046(5) 0.036(4) 0.070(5) -0.006(4) 0.009(4) -0.002(4) O3 0.076(2) 0.080(3) 0.0493(16) 0.020(5) 0.0016(14) 0.004(6) O4 0.077(7) 0.052(5) 0.059(5) 0.027(4) 0.017(4) 0.016(4) O5 0.077(6) 0.043(5) 0.067(5) 0.003(3) 0.034(4) -0.002(4) O6 0.0487(15) 0.057(2) 0.0726(18) -0.003(5) 0.0151(13) 0.005(5) O7 0.084(6) 0.031(4) 0.074(6) -0.005(3) -0.023(5) 0.001(4) O8 0.085(6) 0.044(4) 0.052(4) 0.006(3) -0.013(4) 0.014(4) N1 0.054(5) 0.038(5) 0.059(5) -0.011(4) -0.009(4) -0.006(4) N2 0.070(5) 0.031(4) 0.041(3) -0.005(3) -0.012(3) -0.012(4) C1 0.110(10) 0.038(6) 0.055(6) -0.010(4) -0.052(6) 0.022(6) C2 0.056(6) 0.031(5) 0.070(7) -0.018(4) -0.019(5) -0.003(4) C3 0.059(7) 0.050(6) 0.033(5) 0.005(4) 0.009(5) 0.011(5) C4 0.067(7) 0.024(4) 0.049(5) 0.005(4) 0.013(5) 0.003(4) C5 0.042(5) 0.029(4) 0.037(5) -0.003(3) 0.008(4) 0.005(4) C6 0.045(6) 0.038(5) 0.043(5) -0.006(4) 0.005(4) -0.001(4) C7 0.052(6) 0.043(6) 0.044(5) 0.008(4) -0.010(4) -0.002(4) C8 0.044(5) 0.026(4) 0.058(6) 0.013(4) -0.001(4) 0.010(4) C9 0.079(7) 0.031(5) 0.063(6) -0.009(4) 0.009(5) -0.015(5) C10 0.068(7) 0.030(6) 0.083(8) -0.005(5) -0.001(5) 0.003(5) C11 0.103(12) 0.042(7) 0.063(9) -0.012(6) -0.009(8) 0.001(7) C12 0.076(10) 0.037(7) 0.086(9) 0.005(6) -0.015(7) 0.020(6) C13 0.073(8) 0.036(5) 0.081(8) -0.020(5) 0.015(6) -0.010(5) C14 0.075(3) 0.070(5) 0.082(3) 0.012(7) 0.041(3) -0.031(7) C15 0.048(6) 0.068(8) 0.069(6) -0.012(5) 0.035(5) -0.016(5) C16 0.071(6) 0.053(6) 0.183(12) -0.025(7) 0.057(7) 0.019(5) C17 0.149(14) 0.079(9) 0.168(13) -0.002(9) 0.120(11) -0.009(9) C19 0.087(5) 0.086(5) 0.052(3) 0.019(3) 0.020(3) 0.016(4) C20 0.087(5) 0.049(4) 0.073(4) 0.020(3) 0.032(3) 0.013(3) C22 0.149(16) 0.148(14) 0.086(8) 0.028(8) 0.024(8) -0.087(13) C23 0.062(4) 0.057(4) 0.080(4) 0.001(3) 0.011(3) 0.009(3) C24 0.055(3) 0.074(4) 0.080(4) -0.012(3) 0.019(3) 0.006(3) C25 0.045(3) 0.076(4) 0.066(3) 0.004(3) -0.001(2) 0.001(2) C26 0.126(13) 0.121(11) 0.149(14) -0.074(10) 0.039(10) -0.003(9) C27 0.059(3) 0.094(4) 0.103(4) -0.011(14) 0.025(3) -0.012(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er O5 2.307(9) . ? Er O6 2.310(3) . ? Er O3 2.315(3) . ? Er O1 2.317(9) . ? Er O2 2.326(9) . ? Er O4 2.347(9) . ? Er N2 2.484(9) . ? Er N1 2.612(10) . ? O1 C13 1.222(16) . ? O2 C15 1.286(15) . ? O3 C18 1.215(7) . ? O4 C20 1.185(10) . ? O5 C23 1.343(12) . ? O6 C25 1.252(9) . ? O7 C3 1.324(14) . ? O7 C11 1.424(15) . ? O8 C8 1.385(12) . ? O8 C12 1.442(15) . ? N1 C5 1.279(15) . ? N1 C1 1.325(15) . ? N2 C10 1.363(14) . ? N2 C6 1.394(14) . ? C1 C2 1.416(13) . ? C2 C3 1.401(16) . ? C3 C4 1.406(17) . ? C4 C5 1.306(19) . ? C5 C6 1.486(6) . ? C6 C7 1.472(18) . ? C7 C8 1.370(18) . ? C8 C9 1.352(16) . ? C9 C10 1.341(16) . ? C13 C14 1.504(18) . ? C13 C16 1.558(17) . ? C14 C15 1.26(2) . ? C15 C17 1.44(2) . ? C18 C19 1.402(10) . ? C18 C21 1.475(13) . ? C18 C21A 1.508(12) . ? C19 C20 1.454(12) . ? C20 C22 1.558(17) . ? C23 C24 1.395(10) . ? C23 C26 1.436(19) . ? C24 C25 1.395(10) . ? C25 C27 1.466(13) . ?