#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060401.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_4060401 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C48 H51 N O Zr' _[local]_cod_chemical_formula_sum_orig 'C48 H51 N O Zr ' _chemical_formula_weight 749.16 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.504(1) _cell_length_b 10.981(1) _cell_length_c 16.801(2) _cell_angle_alpha 98.244(2) _cell_angle_beta 104.656(2) _cell_angle_gamma 93.355(1) _cell_volume 1846.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 118.2 _exptl_crystal_density_diffrn 1.347 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr1 Zr 0.21075(6) 0.20263(5) 0.19906(4) 0.0216(2) Uani 1.00 d . . . O1 O 0.0336(3) 0.1958(3) 0.1164(2) 0.022(1) Uani 1.00 d . . . N1 N 0.1222(4) 0.3444(4) 0.2587(3) 0.022(1) Uani 1.00 d . . . C1 C -0.0730(5) 0.2242(4) 0.1511(3) 0.021(2) Uani 1.00 d . . . C2 C -0.0253(5) 0.3185(5) 0.2345(3) 0.021(2) Uani 1.00 d . . . C3 C -0.1843(5) 0.2690(4) 0.0889(3) 0.020(2) Uani 1.00 d . . . C4 C -0.2905(6) 0.3162(5) 0.1136(4) 0.030(2) Uani 1.00 d . . . C5 C -0.3923(6) 0.3583(5) 0.0576(4) 0.032(2) Uani 1.00 d . . . C6 C -0.3905(6) 0.3530(5) -0.0247(4) 0.031(2) Uani 1.00 d . . . C7 C -0.2858(6) 0.3070(5) -0.0503(3) 0.028(2) Uani 1.00 d . . . C8 C -0.1833(5) 0.2652(5) 0.0062(4) 0.024(2) Uani 1.00 d . . . C9 C -0.0762(6) 0.2865(5) 0.3070(4) 0.032(2) Uani 1.00 d . . . C10 C -0.066(1) 0.3776(7) 0.3745(5) 0.105(4) Uani 1.00 d . . . C11 C -0.112(1) 0.3576(9) 0.4407(6) 0.126(4) Uani 1.00 d . . . C12 C -0.1667(8) 0.2409(8) 0.4448(4) 0.071(3) Uani 1.00 d . . . C13 C -0.1769(6) 0.1510(6) 0.3809(4) 0.039(2) Uani 1.00 d . . . C14 C -0.1342(6) 0.1713(5) 0.3118(4) 0.031(2) Uani 1.00 d . . . C15 C 0.1696(5) 0.4730(4) 0.2841(3) 0.022(2) Uani 1.00 d . . . C16 C 0.2661(6) 0.5101(5) 0.3608(3) 0.029(2) Uani 1.00 d . . . C17 C 0.3176(6) 0.6339(5) 0.3842(4) 0.037(2) Uani 1.00 d . . . C18 C 0.2736(7) 0.7198(5) 0.3349(4) 0.040(2) Uani 1.00 d . . . C19 C 0.1800(6) 0.6844(5) 0.2599(4) 0.029(2) Uani 1.00 d . . . C20 C 0.1274(5) 0.5618(5) 0.2328(3) 0.024(2) Uani 1.00 d . . . C21 C 0.3154(7) 0.4195(6) 0.4163(4) 0.044(2) Uani 1.00 d . . . C22 C 0.0346(6) 0.5291(5) 0.1470(4) 0.034(2) Uani 1.00 d . . . C23 C 0.4276(5) 0.3196(5) 0.2119(3) 0.024(2) Uani 1.00 d . . . C24 C 0.3333(5) 0.3793(4) 0.1584(3) 0.023(2) Uani 1.00 d . . . C25 C 0.2810(5) 0.2977(5) 0.0821(3) 0.022(2) Uani 1.00 d . . . C26 C 0.1875(5) 0.3186(5) 0.0043(3) 0.026(2) Uani 1.00 d . . . C27 C 0.1476(7) 0.1980(6) -0.0586(4) 0.047(2) Uani 1.00 d . . . C28 C 0.2606(7) 0.1261(6) -0.0641(4) 0.045(2) Uani 1.00 d . . . C29 C 0.3227(6) 0.0832(5) 0.0161(4) 0.034(2) Uani 1.00 d . . . C30 C 0.3432(6) 0.1875(5) 0.0894(4) 0.028(2) Uani 1.00 d . . . C31 C 0.4363(5) 0.2009(5) 0.1679(4) 0.027(2) Uani 1.00 d . . . C32 C 0.1940(6) -0.0263(5) 0.1836(4) 0.029(2) Uani 1.00 d . . . C33 C 0.1133(5) 0.0071(5) 0.2366(4) 0.026(2) Uani 1.00 d . . . C34 C 0.1932(6) 0.0617(5) 0.3150(4) 0.027(2) Uani 1.00 d . . . C35 C 0.1626(6) 0.0892(5) 0.3973(4) 0.033(2) Uani 1.00 d . . . C36 C 0.2766(6) 0.0602(5) 0.4662(4) 0.037(2) Uani 1.00 d . . . C37 C 0.4059(6) 0.1303(5) 0.4658(4) 0.040(2) Uani 1.00 d . . . C38 C 0.4456(6) 0.0999(5) 0.3839(4) 0.036(2) Uani 1.00 d . . . C39 C 0.3274(6) 0.0652(5) 0.3093(4) 0.030(2) Uani 1.00 d . . . C40 C 0.3268(6) 0.0054(5) 0.2284(4) 0.027(2) Uani 1.00 d . . . C41 C 0.5265(6) 0.1068(5) 0.1995(4) 0.035(2) Uani 1.00 d . . . C42 C 0.4468(6) -0.0157(5) 0.1975(4) 0.037(2) Uani 1.00 d . . . C43 C -0.286(2) 0.708(2) 0.240(1) 0.25(1) Uani 1.00 d . . . C44 C -0.377(2) 0.654(2) 0.2740(9) 0.188(8) Uani 1.00 d . . . C45 C -0.344(2) 0.641(1) 0.344(1) 0.150(7) Uani 1.00 d . . . C46 C -0.208(2) 0.678(2) 0.389(1) 0.21(1) Uani 1.00 d . . . C47 C -0.116(1) 0.742(1) 0.3567(8) 0.120(5) Uani 1.00 d . . . C48 C -0.160(1) 0.752(2) 0.2849(10) 0.146(6) Uani 1.00 d . . . C101 C 0.3643 0.2770 0.1419 0.0038 Uiso 0.00 d P . . C102 C 0.2309 0.0226 0.2546 0.0038 Uiso 0.00 d P . . H1 H -0.1070 0.1497 0.1642 0.0257 Uiso 1.00 calc . . . H2 H -0.0593 0.3941 0.2225 0.0258 Uiso 1.00 calc . . . H3 H -0.2935 0.3196 0.1700 0.0363 Uiso 1.00 calc . . . H4 H -0.4637 0.3910 0.0759 0.0390 Uiso 1.00 calc . . . H5 H -0.4610 0.3809 -0.0633 0.0371 Uiso 1.00 calc . . . H6 H -0.2834 0.3038 -0.1067 0.0339 Uiso 1.00 calc . . . H7 H -0.1115 0.2336 -0.0122 0.0288 Uiso 1.00 calc . . . H8 H -0.0249 0.4572 0.3748 0.1259 Uiso 1.00 calc . . . H9 H -0.1077 0.4242 0.4845 0.1517 Uiso 1.00 calc . . . H10 H -0.1957 0.2258 0.4920 0.0853 Uiso 1.00 calc . . . H11 H -0.2143 0.0708 0.3825 0.0465 Uiso 1.00 calc . . . H12 H -0.1448 0.1053 0.2667 0.0376 Uiso 1.00 calc . . . H13 H 0.3843 0.6588 0.4350 0.0440 Uiso 1.00 calc . . . H14 H 0.3076 0.8042 0.3526 0.0480 Uiso 1.00 calc . . . H15 H 0.1509 0.7448 0.2259 0.0354 Uiso 1.00 calc . . . H16 H 0.3624 0.4624 0.4698 0.0528 Uiso 1.00 calc . . . H17 H 0.2426 0.3682 0.4212 0.0528 Uiso 1.00 calc . . . H18 H 0.3725 0.3698 0.3932 0.0528 Uiso 1.00 calc . . . H19 H -0.0518 0.5478 0.1491 0.0406 Uiso 1.00 calc . . . H20 H 0.0638 0.5756 0.1103 0.0406 Uiso 1.00 calc . . . H21 H 0.0330 0.4434 0.1274 0.0406 Uiso 1.00 calc . . . H22 H 0.4763 0.3529 0.2673 0.0285 Uiso 1.00 calc . . . H23 H 0.3094 0.4604 0.1716 0.0271 Uiso 1.00 calc . . . H24 H 0.1107 0.3486 0.0169 0.0311 Uiso 1.00 calc . . . H25 H 0.2285 0.3782 -0.0195 0.0311 Uiso 1.00 calc . . . H26 H 0.0847 0.1485 -0.0422 0.0561 Uiso 1.00 calc . . . H27 H 0.1086 0.2178 -0.1121 0.0561 Uiso 1.00 calc . . . H28 H 0.2302 0.0559 -0.1065 0.0545 Uiso 1.00 calc . . . H29 H 0.3253 0.1767 -0.0783 0.0545 Uiso 1.00 calc . . . H30 H 0.2667 0.0171 0.0235 0.0408 Uiso 1.00 calc . . . H31 H 0.4059 0.0553 0.0139 0.0408 Uiso 1.00 calc . . . H32 H 0.1638 -0.0641 0.1267 0.0345 Uiso 1.00 calc . . . H33 H 0.0194 -0.0053 0.2217 0.0314 Uiso 1.00 calc . . . H34 H 0.1495 0.1742 0.4082 0.0394 Uiso 1.00 calc . . . H35 H 0.0844 0.0400 0.3960 0.0394 Uiso 1.00 calc . . . H36 H 0.2586 0.0838 0.5186 0.0450 Uiso 1.00 calc . . . H37 H 0.2848 -0.0260 0.4576 0.0450 Uiso 1.00 calc . . . H38 H 0.3969 0.2164 0.4754 0.0476 Uiso 1.00 calc . . . H39 H 0.4743 0.1106 0.5097 0.0476 Uiso 1.00 calc . . . H40 H 0.4955 0.1702 0.3763 0.0429 Uiso 1.00 calc . . . H41 H 0.4985 0.0325 0.3875 0.0429 Uiso 1.00 calc . . . H42 H 0.5855 0.0927 0.1653 0.0419 Uiso 1.00 calc . . . H43 H 0.5757 0.1376 0.2552 0.0419 Uiso 1.00 calc . . . H44 H 0.5013 -0.0643 0.2319 0.0443 Uiso 1.00 calc . . . H45 H 0.4198 -0.0586 0.1418 0.0443 Uiso 1.00 calc . . . H46 H -0.3118 0.7143 0.1828 0.2947 Uiso 1.00 calc . . . H47 H -0.4655 0.6292 0.2414 0.2254 Uiso 1.00 calc . . . H48 H -0.4047 0.6058 0.3703 0.1798 Uiso 1.00 calc . . . H49 H -0.1776 0.6585 0.4440 0.2522 Uiso 1.00 calc . . . H50 H -0.0294 0.7739 0.3884 0.1439 Uiso 1.00 calc . . . H51 H -0.1043 0.7918 0.2578 0.1748 Uiso 1.00 calc . . . 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 Zr1 0.0183(3) 0.0152(3) 0.0321(4) 0.0018(2) 0.0070(2) 0.0063(2) O1 0.020(2) 0.023(2) 0.027(2) 0.005(2) 0.009(2) 0.003(2) N1 0.018(3) 0.019(2) 0.029(3) -0.002(2) 0.004(2) 0.003(2) C1 0.025(3) 0.013(3) 0.027(3) -0.002(2) 0.006(3) 0.007(2) C2 0.021(3) 0.023(3) 0.021(3) -0.002(2) 0.006(3) 0.003(2) C3 0.023(3) 0.013(3) 0.025(3) -0.003(2) 0.008(3) 0.002(2) C4 0.025(4) 0.035(3) 0.036(4) 0.001(3) 0.015(3) 0.012(3) C5 0.021(4) 0.041(4) 0.042(4) 0.008(3) 0.018(3) 0.010(3) C6 0.019(3) 0.027(3) 0.047(4) 0.004(3) 0.005(3) 0.011(3) C7 0.027(4) 0.028(3) 0.029(4) -0.003(3) 0.006(3) 0.006(3) C8 0.021(3) 0.019(3) 0.031(4) 0.003(2) 0.007(3) 0.002(3) C9 0.033(4) 0.033(3) 0.029(4) -0.007(3) 0.010(3) 0.002(3) C10 0.17(1) 0.074(6) 0.070(6) -0.086(6) 0.089(6) -0.039(5) C11 0.20(1) 0.099(7) 0.074(7) -0.093(8) 0.095(7) -0.056(6) C12 0.076(6) 0.095(6) 0.038(5) -0.046(5) 0.028(4) -0.005(4) C13 0.030(4) 0.052(4) 0.038(4) -0.002(3) 0.011(3) 0.016(3) C14 0.030(4) 0.034(3) 0.037(4) 0.004(3) 0.017(3) 0.011(3) C15 0.023(3) 0.014(3) 0.033(4) 0.002(2) 0.011(3) 0.004(2) C16 0.036(4) 0.021(3) 0.028(4) -0.003(3) 0.005(3) 0.001(3) C17 0.042(4) 0.030(3) 0.032(4) -0.007(3) 0.003(3) 0.001(3) C18 0.049(4) 0.024(3) 0.047(4) -0.010(3) 0.019(4) -0.001(3) C19 0.039(4) 0.016(3) 0.044(4) 0.009(3) 0.024(3) 0.012(3) C20 0.023(3) 0.024(3) 0.027(3) 0.005(2) 0.008(3) 0.007(3) C21 0.052(5) 0.036(4) 0.031(4) -0.007(3) -0.009(3) 0.006(3) C22 0.036(4) 0.028(3) 0.042(4) 0.005(3) 0.013(3) 0.017(3) C23 0.016(3) 0.028(3) 0.028(3) -0.006(2) 0.006(3) 0.008(3) C24 0.023(3) 0.016(3) 0.033(4) -0.001(2) 0.016(3) 0.005(3) C25 0.018(3) 0.022(3) 0.031(4) 0.002(2) 0.012(3) 0.011(3) C26 0.022(3) 0.026(3) 0.032(4) 0.001(2) 0.010(3) 0.007(3) C27 0.037(4) 0.052(4) 0.044(4) 0.003(3) 0.005(3) -0.005(3) C28 0.051(5) 0.034(4) 0.046(5) 0.002(3) 0.011(4) -0.005(3) C29 0.028(4) 0.032(3) 0.045(4) 0.006(3) 0.017(3) 0.002(3) C30 0.024(3) 0.022(3) 0.040(4) -0.001(2) 0.014(3) 0.006(3) C31 0.016(3) 0.027(3) 0.042(4) 0.001(2) 0.008(3) 0.011(3) C32 0.033(4) 0.016(3) 0.037(4) 0.005(2) 0.009(3) 0.005(3) C33 0.023(3) 0.015(3) 0.040(4) -0.006(2) 0.005(3) 0.011(3) C34 0.026(4) 0.015(3) 0.044(4) 0.004(2) 0.010(3) 0.015(3) C35 0.029(4) 0.028(3) 0.046(4) 0.003(3) 0.014(3) 0.012(3) C36 0.042(4) 0.033(3) 0.041(4) 0.001(3) 0.012(3) 0.018(3) C37 0.036(4) 0.032(3) 0.047(4) -0.002(3) -0.003(3) 0.019(3) C38 0.028(4) 0.030(3) 0.047(4) 0.001(3) -0.001(3) 0.022(3) C39 0.031(4) 0.020(3) 0.041(4) 0.005(3) 0.005(3) 0.019(3) C40 0.028(4) 0.016(3) 0.039(4) 0.006(2) 0.007(3) 0.012(3) C41 0.026(4) 0.034(3) 0.051(4) 0.010(3) 0.015(3) 0.017(3) C42 0.033(4) 0.028(3) 0.054(4) 0.015(3) 0.014(3) 0.016(3) C43 0.15(2) 0.42(3) 0.18(2) -0.05(2) -0.01(1) 0.22(2) C44 0.21(2) 0.24(2) 0.09(1) -0.11(1) -0.01(1) 0.07(1) C45 0.13(1) 0.19(1) 0.17(2) -0.01(1) 0.10(1) 0.05(1) C46 0.21(2) 0.34(3) 0.14(1) 0.06(2) 0.09(2) 0.14(2) C47 0.096(10) 0.19(1) 0.092(9) 0.021(9) 0.042(8) 0.040(9) C48 0.083(10) 0.27(2) 0.12(1) 0.01(1) 0.038(9) 0.13(1) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ZR1 O1 2.011(3) . . yes ZR1 N1 2.118(4) . . yes ZR1 C23 2.493(5) . . yes ZR1 C24 2.534(5) . . yes ZR1 C25 2.594(5) . . yes ZR1 C30 2.569(6) . . yes ZR1 C31 2.553(6) . . yes ZR1 C32 2.482(5) . . yes ZR1 C33 2.553(5) . . yes ZR1 C39 2.661(5) . . yes ZR1 C40 2.595(5) . . yes ZR1 C101 2.2461(6) . . yes ZR1 C102 2.3026(6) . . yes O1 C1 1.417(6) . . yes N1 C2 1.497(7) . . yes N1 C15 1.436(6) . . yes C1 C2 1.567(7) . . yes C1 C3 1.515(7) . . yes C2 C9 1.525(8) . . yes C3 C4 1.388(8) . . yes C3 C8 1.387(8) . . yes C4 C5 1.384(8) . . yes C5 C6 1.381(8) . . yes C6 C7 1.375(8) . . yes C7 C8 1.391(8) . . yes C9 C10 1.377(9) . . yes C9 C14 1.393(8) . . yes C10 C11 1.36(1) . . yes C11 C12 1.39(1) . . yes C12 C13 1.329(9) . . yes C13 C14 1.387(8) . . yes C15 C16 1.413(7) . . yes C15 C20 1.410(7) . . yes C16 C17 1.396(7) . . yes C16 C21 1.486(8) . . yes C17 C18 1.367(8) . . yes C18 C19 1.377(8) . . yes C19 C20 1.392(7) . . yes C20 C22 1.502(7) . . yes C23 C24 1.419(7) . . yes C23 C31 1.422(7) . . yes C24 C25 1.416(7) . . yes C25 C26 1.480(7) . . yes C25 C30 1.414(7) . . yes C26 C27 1.535(8) . . yes C27 C28 1.478(9) . . yes C28 C29 1.496(9) . . yes C29 C30 1.519(7) . . yes C30 C31 1.411(7) . . yes C31 C41 1.505(7) . . yes C32 C33 1.405(8) . . yes C32 C40 1.403(8) . . yes C33 C34 1.397(7) . . yes C34 C35 1.492(8) . . yes C34 C39 1.435(8) . . yes C35 C36 1.524(8) . . yes C36 C37 1.524(8) . . yes C37 C38 1.535(9) . . yes C38 C39 1.509(8) . . yes C39 C40 1.421(8) . . yes C40 C42 1.498(8) . . yes C41 C42 1.534(8) . . yes C43 C44 1.38(2) . . yes C43 C48 1.37(2) . . yes C44 C45 1.18(2) . . yes C45 C46 1.44(2) . . yes C46 C47 1.42(2) . . yes C47 C48 1.20(1) . . yes _cod_database_code 4060401