#------------------------------------------------------------------------------ #$Date: 2016-03-21 04:09:07 +0000 (Mon, 21 Mar 2016) $ #$Revision: 178493 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060402.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_4060402 _journal_name_full Organometallics _journal_paper_doi 10.1021/om049105r _journal_year 2005 _chemical_formula_moiety 'C21 H29 N O Zr' _chemical_formula_sum 'C21 H29 N O Zr' _chemical_formula_weight 402.69 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.344(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.9810(7) _cell_length_b 17.469(2) _cell_length_c 14.626(1) _cell_measurement_temperature 123.2 _cell_volume 1975.6(3) _exptl_crystal_density_diffrn 1.354 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4060402 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z 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 0.47885(5) 0.18304(2) 0.30608(3) 0.0190(1) Uani 1.00 d . . . O1 O 0.3401(3) 0.2970(2) 0.2788(2) 0.0223(8) Uani 1.00 d . . . N1 N 0.3615(4) 0.1360(2) 0.1967(2) 0.0204(10) Uani 1.00 d . . . C1 C 0.2599(6) 0.1234(3) 0.3874(3) 0.033(1) Uani 1.00 d . . . C2 C 0.3041(7) 0.1930(3) 0.4332(4) 0.042(2) Uani 1.00 d . . . C3 C 0.4765(8) 0.1883(3) 0.4853(3) 0.045(2) Uani 1.00 d . . . C4 C 0.5395(6) 0.1158(3) 0.4698(3) 0.039(2) Uani 1.00 d . . . C5 C 0.4050(6) 0.0762(2) 0.4093(3) 0.030(1) Uani 1.00 d . . . C6 C 0.6961(6) 0.2646(4) 0.2448(4) 0.048(2) Uani 1.00 d . . . C7 C 0.7402(6) 0.2826(3) 0.3404(4) 0.037(2) Uani 1.00 d . . . C8 C 0.8086(6) 0.2182(3) 0.3900(4) 0.043(2) Uani 1.00 d . . . C9 C 0.8019(6) 0.1595(3) 0.3241(6) 0.058(2) Uani 1.00 d . . . C10 C 0.7397(7) 0.1889(4) 0.2347(5) 0.063(2) Uani 1.00 d . . . C11 C 0.2668(6) 0.0902(3) 0.1177(3) 0.030(1) Uani 1.00 d . . . C12 C 0.2393(9) 0.0106(3) 0.1513(4) 0.067(2) Uani 1.00 d . . . C13 C 0.0971(7) 0.1294(3) 0.0708(4) 0.060(2) Uani 1.00 d . . . C14 C 0.3743(8) 0.0831(3) 0.0446(4) 0.059(2) Uani 1.00 d . . . C15 C 0.1534(5) 0.3073(2) 0.2374(3) 0.023(1) Uani 1.00 d . . . C16 C 0.0838(6) 0.3834(3) 0.2588(3) 0.030(1) Uani 1.00 d . . . C17 C -0.0353(6) 0.4068(3) 0.1620(3) 0.040(2) Uani 1.00 d . . . C18 C 0.0947(7) 0.4267(3) 0.1025(3) 0.036(1) Uani 1.00 d . . . C19 C 0.2717(6) 0.4111(3) 0.1718(3) 0.032(1) Uani 1.00 d . . . C20 C 0.2757(5) 0.3253(2) 0.1811(3) 0.024(1) Uani 1.00 d . . . C21 C 0.2375(7) 0.4363(3) 0.2655(3) 0.039(2) Uani 1.00 d . . . C100 C 0.3970 0.1393 0.4370 0.0025 Uiso 0.00 d P . . C101 C 0.7573 0.2288 0.3068 0.0025 Uiso 0.00 d P . . H1 H 0.1500 0.1103 0.3481 0.0400 Uiso 1.00 calc . . . H2 H 0.2304 0.2362 0.4297 0.0507 Uiso 1.00 calc . . . H3 H 0.5396 0.2273 0.5243 0.0543 Uiso 1.00 calc . . . H4 H 0.6531 0.0971 0.4957 0.0469 Uiso 1.00 calc . . . H5 H 0.4113 0.0255 0.3869 0.0355 Uiso 1.00 calc . . . H6 H 0.6447 0.2985 0.1949 0.0574 Uiso 1.00 calc . . . H7 H 0.7258 0.3311 0.3669 0.0442 Uiso 1.00 calc . . . H8 H 0.8521 0.2143 0.4565 0.0512 Uiso 1.00 calc . . . H9 H 0.8347 0.1078 0.3386 0.0693 Uiso 1.00 calc . . . H10 H 0.7289 0.1623 0.1770 0.0754 Uiso 1.00 calc . . . H11 H 0.1747 0.0135 0.1977 0.0801 Uiso 1.00 calc . . . H12 H 0.1776 -0.0191 0.0994 0.0801 Uiso 1.00 calc . . . H13 H 0.3481 -0.0125 0.1778 0.0801 Uiso 1.00 calc . . . H14 H 0.1203 0.1781 0.0476 0.0722 Uiso 1.00 calc . . . H15 H 0.0350 0.0988 0.0199 0.0722 Uiso 1.00 calc . . . H16 H 0.0300 0.1359 0.1156 0.0722 Uiso 1.00 calc . . . H17 H 0.4824 0.0600 0.0730 0.0713 Uiso 1.00 calc . . . H18 H 0.3138 0.0524 -0.0067 0.0713 Uiso 1.00 calc . . . H19 H 0.3932 0.1326 0.0220 0.0713 Uiso 1.00 calc . . . H20 H 0.0791 0.2642 0.2224 0.0274 Uiso 1.00 calc . . . H21 H 0.0326 0.3845 0.3109 0.0355 Uiso 1.00 calc . . . H22 H -0.1083 0.3655 0.1346 0.0476 Uiso 1.00 calc . . . H23 H -0.1042 0.4499 0.1682 0.0476 Uiso 1.00 calc . . . H24 H 0.0779 0.3948 0.0484 0.0435 Uiso 1.00 calc . . . H25 H 0.0845 0.4789 0.0834 0.0435 Uiso 1.00 calc . . . H26 H 0.3691 0.4337 0.1561 0.0389 Uiso 1.00 calc . . . H27 H 0.2824 0.2939 0.1291 0.0283 Uiso 1.00 calc . . . H28 H 0.2080 0.4889 0.2663 0.0474 Uiso 1.00 calc . . . H29 H 0.3311 0.4253 0.3181 0.0474 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 0.0152(2) 0.0194(2) 0.0213(2) 0.0019(2) 0.0023(2) -0.0007(2) O1 0.021(1) 0.023(2) 0.023(2) 0.002(1) 0.006(1) 0.001(1) N1 0.023(2) 0.017(2) 0.022(2) -0.003(2) 0.007(2) -0.001(2) C1 0.028(3) 0.047(3) 0.026(3) 0.002(2) 0.010(2) 0.012(2) C2 0.065(4) 0.037(3) 0.036(3) 0.021(3) 0.032(3) 0.015(2) C3 0.079(4) 0.039(3) 0.017(3) -0.012(3) 0.010(3) -0.002(2) C4 0.033(3) 0.040(3) 0.038(3) -0.001(2) -0.005(2) 0.020(2) C5 0.030(3) 0.025(3) 0.035(3) 0.000(2) 0.010(2) 0.007(2) C6 0.015(2) 0.079(5) 0.050(4) -0.008(3) 0.009(2) 0.019(3) C7 0.024(3) 0.026(3) 0.060(4) -0.007(2) 0.008(2) -0.002(3) C8 0.019(2) 0.048(3) 0.051(3) -0.011(2) -0.011(2) 0.010(3) C9 0.014(3) 0.029(3) 0.128(6) 0.000(2) 0.014(3) -0.013(4) C10 0.028(3) 0.096(6) 0.075(5) -0.023(4) 0.033(3) -0.048(4) C11 0.037(3) 0.027(3) 0.022(3) -0.003(2) 0.003(2) -0.004(2) C12 0.104(5) 0.037(3) 0.045(4) -0.036(4) -0.008(3) -0.001(3) C13 0.045(3) 0.060(4) 0.057(4) 0.001(3) -0.022(3) -0.021(3) C14 0.076(4) 0.059(4) 0.043(4) -0.003(3) 0.015(3) -0.016(3) C15 0.017(2) 0.026(3) 0.023(2) 0.001(2) 0.001(2) 0.002(2) C16 0.037(3) 0.030(3) 0.025(3) 0.016(2) 0.013(2) 0.004(2) C17 0.038(3) 0.042(3) 0.035(3) 0.023(3) 0.002(2) 0.006(2) C18 0.055(3) 0.029(3) 0.021(3) 0.010(2) 0.002(2) 0.005(2) C19 0.033(3) 0.029(3) 0.034(3) -0.009(2) 0.006(2) 0.006(2) C20 0.030(2) 0.026(3) 0.015(2) 0.002(2) 0.005(2) 0.001(2) C21 0.063(4) 0.020(3) 0.030(3) 0.006(3) 0.000(3) 0.001(2) 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 2.265(3) . . yes ZR1 N1 1.836(3) . . yes ZR1 C1 2.566(4) . . yes ZR1 C2 2.592(5) . . yes ZR1 C3 2.627(5) . . yes ZR1 C4 2.603(4) . . yes ZR1 C5 2.560(4) . . yes ZR1 C6 2.571(5) . . yes ZR1 C9 2.559(5) . . yes ZR1 C10 2.552(5) . . yes ZR1 C100 2.3010(4) . . yes ZR1 C101 2.3591(4) . . yes O1 C15 1.473(5) . . yes O1 C20 1.478(4) . . yes N1 C11 1.453(5) . . yes C1 C2 1.391(7) . . yes C1 C5 1.393(6) . . yes C1 C100 1.186(5) . . yes C2 C3 1.400(8) . . yes C2 C100 1.189(5) . . yes C3 C4 1.401(7) . . yes C3 C100 1.187(5) . . yes C4 C5 1.393(6) . . yes C4 C100 1.193(5) . . yes C5 C100 1.182(4) . . yes C6 C7 1.391(7) . . yes C6 C10 1.384(8) . . yes C6 C101 1.111(5) . . yes C7 C8 1.377(7) . . yes C7 C101 1.085(5) . . yes C8 C9 1.399(8) . . yes C8 C101 1.198(5) . . yes C9 C10 1.378(8) . . yes C9 C101 1.269(5) . . yes C10 C101 1.242(6) . . yes C11 C12 1.508(7) . . yes C11 C13 1.521(7) . . yes C11 C14 1.533(7) . . yes C15 C16 1.504(6) . . yes C15 C20 1.458(6) . . yes C16 C17 1.552(6) . . yes C16 C21 1.519(7) . . yes C17 C18 1.550(7) . . yes C18 C19 1.546(6) . . yes C19 C20 1.504(6) . . yes C19 C21 1.526(7) . . yes