#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060405.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_4060405 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C34 H39 N2 O2 S Zr' _chemical_formula_weight 630.97 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 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 _cell_length_a 14.642(1) _cell_length_b 12.797(1) _cell_length_c 15.890(1) _cell_angle_alpha 90 _cell_angle_beta 101.345(1) _cell_angle_gamma 90 _cell_volume 2919.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 153.2 _exptl_crystal_density_diffrn 1.436 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 0.27418(3) 0.33020(4) 0.58946(3) 0.0262(2) Uani 1.00 d . . . S1 S 0.2540(1) 0.3929(1) 0.37621(9) 0.0370(4) Uani 1.00 d . . . O1 O 0.3321(3) 0.3666(3) 0.3366(2) 0.047(1) Uani 1.00 d . . . O2 O 0.1794(3) 0.3185(3) 0.3688(2) 0.050(1) Uani 1.00 d . . . N1 N 0.3488(3) 0.4605(3) 0.6427(3) 0.029(1) Uani 1.00 d . . . N2 N 0.2877(3) 0.4183(3) 0.4756(3) 0.028(1) Uani 1.00 d . . . C1 C 0.4310(4) 0.2383(4) 0.5948(4) 0.040(2) Uani 1.00 d . . . C2 C 0.3752(4) 0.2095(5) 0.5173(4) 0.040(2) Uani 1.00 d . . . C3 C 0.3029(4) 0.1478(4) 0.5358(4) 0.048(2) Uani 1.00 d . . . C4 C 0.3147(5) 0.1396(5) 0.6253(5) 0.050(2) Uani 1.00 d . . . C5 C 0.3927(4) 0.1979(5) 0.6615(4) 0.044(2) Uani 1.00 d . . . C6 C 0.1377(3) 0.4097(4) 0.6418(4) 0.036(2) Uani 1.00 d . . . C7 C 0.1073(4) 0.4020(5) 0.5525(4) 0.039(2) Uani 1.00 d . . . C8 C 0.0980(4) 0.2958(5) 0.5307(4) 0.049(2) Uani 1.00 d . . . C9 C 0.1224(4) 0.2384(5) 0.6057(4) 0.046(2) Uani 1.00 d . . . C10 C 0.1480(4) 0.3063(5) 0.6749(4) 0.039(2) Uani 1.00 d . . . C11 C 0.3843(3) 0.5313(4) 0.5831(3) 0.033(2) Uani 1.00 d . . . C12 C 0.3775(4) 0.4749(4) 0.4974(4) 0.035(2) Uani 1.00 d . . . C13 C 0.3888(4) 0.4820(4) 0.7345(4) 0.034(2) Uani 1.00 d . . . C14 C 0.3408(4) 0.4111(5) 0.7909(4) 0.045(2) Uani 1.00 d . . . C15 C 0.4937(4) 0.4580(5) 0.7568(4) 0.049(2) Uani 1.00 d . . . C16 C 0.3723(4) 0.5958(5) 0.7598(4) 0.044(2) Uani 1.00 d . . . C17 C 0.3387(4) 0.6378(4) 0.5657(4) 0.036(2) Uani 1.00 d . . . C18 C 0.3939(5) 0.7239(5) 0.5628(4) 0.052(2) Uani 1.00 d . . . C19 C 0.3552(7) 0.8218(5) 0.5394(5) 0.074(3) Uani 1.00 d . . . C20 C 0.2599(7) 0.8317(5) 0.5172(5) 0.081(3) Uani 1.00 d . . . C21 C 0.2041(5) 0.7458(6) 0.5199(5) 0.069(3) Uani 1.00 d . . . C22 C 0.2433(4) 0.6487(5) 0.5451(4) 0.047(2) Uani 1.00 d . . . C23 C 0.2071(4) 0.5106(4) 0.3280(3) 0.032(2) Uani 1.00 d . . . C24 C 0.2568(4) 0.5704(4) 0.2811(4) 0.039(2) Uani 1.00 d . . . C25 C 0.2204(4) 0.6648(5) 0.2466(4) 0.046(2) Uani 1.00 d . . . C26 C 0.1347(4) 0.6998(4) 0.2592(4) 0.044(2) Uani 1.00 d . . . C27 C 0.0861(4) 0.6376(6) 0.3063(4) 0.053(2) Uani 1.00 d . . . C28 C 0.1207(4) 0.5429(5) 0.3397(4) 0.044(2) Uani 1.00 d . . . C29 C 0.0943(5) 0.8025(5) 0.2212(6) 0.073(3) Uani 1.00 d . . . C30 C 0.0507(7) 0.0054(9) 0.4897(8) 0.126(4) Uiso 1.00 d . . . C31 C 0.0216(8) 0.0184(9) 0.4046(8) 0.133(4) Uiso 1.00 d . . . C32 C 0.088(1) 0.044(1) 0.3632(10) 0.068(4) Uiso 0.50 d P . . C100 C 0.3633 0.1866 0.5869 0.0025 Uiso 0.00 d P . . C101 C 0.1227 0.3304 0.6011 0.0025 Uiso 0.00 d P . . H1 H 0.4862 0.2790 0.6013 0.0482 Uiso 1.00 calc . . . H2 H 0.3844 0.2282 0.4617 0.0481 Uiso 1.00 calc . . . H3 H 0.2543 0.1168 0.4950 0.0572 Uiso 1.00 calc . . . H4 H 0.2762 0.1012 0.6559 0.0604 Uiso 1.00 calc . . . H5 H 0.4158 0.2083 0.7210 0.0526 Uiso 1.00 calc . . . H6 H 0.1493 0.4724 0.6742 0.0431 Uiso 1.00 calc . . . H7 H 0.0952 0.4590 0.5135 0.0465 Uiso 1.00 calc . . . H8 H 0.0785 0.2681 0.4745 0.0591 Uiso 1.00 calc . . . H9 H 0.1217 0.1643 0.6094 0.0547 Uiso 1.00 calc . . . H10 H 0.1685 0.2871 0.7333 0.0466 Uiso 1.00 calc . . . H11 H 0.4485 0.5428 0.6059 0.0394 Uiso 1.00 calc . . . H12 H 0.4273 0.4265 0.5016 0.0421 Uiso 1.00 calc . . . H13 H 0.3812 0.5245 0.4538 0.0421 Uiso 1.00 calc . . . H14 H 0.3508 0.3400 0.7782 0.0539 Uiso 1.00 calc . . . H15 H 0.3661 0.4244 0.8497 0.0539 Uiso 1.00 calc . . . H16 H 0.2758 0.4253 0.7796 0.0539 Uiso 1.00 calc . . . H17 H 0.5255 0.5004 0.7227 0.0588 Uiso 1.00 calc . . . H18 H 0.5167 0.4725 0.8158 0.0588 Uiso 1.00 calc . . . H19 H 0.5038 0.3864 0.7457 0.0588 Uiso 1.00 calc . . . H20 H 0.3073 0.6094 0.7500 0.0525 Uiso 1.00 calc . . . H21 H 0.3985 0.6060 0.8188 0.0525 Uiso 1.00 calc . . . H22 H 0.4009 0.6422 0.7261 0.0525 Uiso 1.00 calc . . . H23 H 0.4597 0.7167 0.5769 0.0625 Uiso 1.00 calc . . . H24 H 0.3943 0.8810 0.5389 0.0886 Uiso 1.00 calc . . . H25 H 0.2327 0.8977 0.5000 0.0974 Uiso 1.00 calc . . . H26 H 0.1383 0.7527 0.5045 0.0832 Uiso 1.00 calc . . . H27 H 0.2043 0.5901 0.5481 0.0566 Uiso 1.00 calc . . . H28 H 0.3158 0.5473 0.2723 0.0463 Uiso 1.00 calc . . . H29 H 0.2548 0.7058 0.2139 0.0552 Uiso 1.00 calc . . . H30 H 0.0274 0.6607 0.3160 0.0641 Uiso 1.00 calc . . . H31 H 0.0853 0.5004 0.3704 0.0527 Uiso 1.00 calc . . . H32 H 0.0371 0.7897 0.1827 0.0874 Uiso 1.00 calc . . . H33 H 0.0838 0.8473 0.2659 0.0874 Uiso 1.00 calc . . . H34 H 0.1369 0.8346 0.1911 0.0874 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 0.0245(3) 0.0265(3) 0.0303(3) -0.0008(2) 0.0124(2) 0.0005(2) S1 0.0526(9) 0.0309(8) 0.0302(8) -0.0015(7) 0.0144(7) -0.0014(6) O1 0.067(3) 0.042(2) 0.038(2) 0.018(2) 0.028(2) 0.005(2) O2 0.074(3) 0.041(3) 0.035(2) -0.021(2) 0.010(2) -0.003(2) N1 0.027(2) 0.036(3) 0.025(2) -0.001(2) 0.009(2) 0.001(2) N2 0.029(2) 0.030(3) 0.027(2) -0.003(2) 0.009(2) -0.002(2) C1 0.038(3) 0.036(3) 0.051(4) 0.015(3) 0.018(3) 0.008(3) C2 0.043(4) 0.038(3) 0.044(4) 0.012(3) 0.022(3) 0.000(3) C3 0.051(4) 0.030(3) 0.061(5) 0.005(3) 0.009(3) -0.010(3) C4 0.055(4) 0.034(4) 0.071(5) 0.015(3) 0.035(4) 0.018(3) C5 0.042(4) 0.047(4) 0.044(4) 0.018(3) 0.014(3) 0.007(3) C6 0.025(3) 0.039(3) 0.048(4) -0.000(2) 0.017(3) -0.002(3) C7 0.021(3) 0.047(4) 0.051(4) 0.002(3) 0.014(3) 0.014(3) C8 0.032(4) 0.067(5) 0.048(4) -0.016(3) 0.008(3) -0.010(3) C9 0.036(3) 0.035(4) 0.072(5) -0.009(3) 0.026(3) -0.002(3) C10 0.028(3) 0.052(4) 0.043(4) 0.002(3) 0.022(3) 0.015(3) C11 0.021(3) 0.044(4) 0.034(3) -0.010(2) 0.007(2) 0.002(3) C12 0.035(3) 0.033(3) 0.042(4) -0.001(3) 0.019(3) 0.003(3) C13 0.030(3) 0.034(3) 0.038(3) -0.000(3) 0.007(3) 0.002(3) C14 0.048(4) 0.050(4) 0.038(4) -0.005(3) 0.011(3) 0.002(3) C15 0.034(3) 0.051(4) 0.060(4) 0.002(3) 0.004(3) -0.000(3) C16 0.043(4) 0.049(4) 0.040(4) -0.003(3) 0.009(3) -0.010(3) C17 0.045(4) 0.032(3) 0.031(3) -0.008(3) 0.012(3) -0.003(3) C18 0.064(5) 0.045(4) 0.050(4) -0.017(3) 0.017(3) 0.000(3) C19 0.111(7) 0.041(4) 0.063(5) -0.032(5) 0.001(5) 0.008(4) C20 0.127(8) 0.030(4) 0.077(6) -0.002(5) -0.001(5) 0.003(4) C21 0.080(6) 0.041(4) 0.081(5) 0.014(4) 0.001(4) -0.008(4) C22 0.051(4) 0.037(4) 0.052(4) -0.003(3) 0.008(3) -0.002(3) C23 0.037(3) 0.033(3) 0.026(3) -0.002(3) 0.008(2) -0.001(2) C24 0.033(3) 0.038(3) 0.050(4) 0.001(3) 0.019(3) 0.005(3) C25 0.040(3) 0.038(4) 0.064(4) 0.005(3) 0.022(3) 0.013(3) C26 0.039(4) 0.038(4) 0.054(4) 0.006(3) 0.010(3) 0.005(3) C27 0.035(4) 0.070(5) 0.060(5) 0.013(3) 0.018(3) 0.006(4) C28 0.038(3) 0.052(4) 0.045(4) -0.002(3) 0.017(3) 0.013(3) C29 0.054(4) 0.053(5) 0.116(7) 0.018(4) 0.027(4) 0.014(4) 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 N1 2.080(4) . . yes ZR1 N2 2.174(4) . . yes ZR1 C1 2.566(5) . . yes ZR1 C2 2.561(5) . . yes ZR1 C3 2.549(6) . . yes ZR1 C4 2.548(6) . . yes ZR1 C5 2.531(6) . . yes ZR1 C6 2.524(5) . . yes ZR1 C7 2.568(5) . . yes ZR1 C8 2.602(6) . . yes ZR1 C9 2.572(5) . . yes ZR1 C10 2.517(5) . . yes ZR1 C100 2.2584(5) . . yes ZR1 C101 2.2619(5) . . yes S1 O1 1.450(4) . . yes S1 O2 1.436(4) . . yes S1 N2 1.592(4) . . yes S1 C23 1.766(5) . . yes N1 C11 1.476(6) . . yes N1 C13 1.487(6) . . yes N2 C12 1.481(6) . . yes C1 C2 1.388(8) . . yes C1 C5 1.391(8) . . yes C2 C3 1.397(8) . . yes C3 C4 1.403(9) . . yes C4 C5 1.390(9) . . yes C6 C7 1.406(8) . . yes C6 C10 1.420(8) . . yes C7 C8 1.404(8) . . yes C8 C9 1.386(8) . . yes C9 C10 1.394(8) . . yes C11 C12 1.528(7) . . yes C11 C17 1.518(8) . . yes C13 C14 1.539(8) . . yes C13 C15 1.538(7) . . yes C13 C16 1.543(8) . . yes C17 C18 1.373(8) . . yes C17 C22 1.377(8) . . yes C18 C19 1.395(10) . . yes C19 C20 1.38(1) . . yes C20 C21 1.38(1) . . yes C21 C22 1.394(9) . . yes C23 C24 1.372(7) . . yes C23 C28 1.377(7) . . yes C24 C25 1.389(8) . . yes C25 C26 1.383(8) . . yes C26 C27 1.382(9) . . yes C26 C29 1.516(8) . . yes C27 C28 1.379(8) . . yes C30 C30 1.59(2) . 3_556 yes C30 C31 1.35(1) . . yes C31 C32 1.32(2) . . yes C1 H1 0.950 . . no C2 H2 0.950 . . no C3 H3 0.950 . . no C4 H4 0.950 . . no C5 H5 0.950 . . no C6 H6 0.950 . . no C7 H7 0.950 . . no C8 H8 0.950 . . no C9 H9 0.950 . . no C10 H10 0.950 . . no C11 H11 0.950 . . no C12 H12 0.950 . . no C12 H13 0.950 . . no C14 H14 0.950 . . no C14 H15 0.950 . . no C14 H16 0.950 . . no C15 H17 0.950 . . no C15 H18 0.950 . . no C15 H19 0.950 . . no C16 H20 0.950 . . no C16 H21 0.950 . . no C16 H22 0.950 . . no C18 H23 0.950 . . no C19 H24 0.950 . . no C20 H25 0.950 . . no C21 H26 0.950 . . no C22 H27 0.950 . . no C24 H28 0.950 . . no C25 H29 0.950 . . no C27 H30 0.950 . . no C28 H31 0.950 . . no C29 H32 0.950 . . no C29 H33 0.950 . . no C29 H34 0.950 . . no