#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060460.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_4060460 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C14 H14 Zr' _[local]_cod_chemical_formula_sum_orig 'C14 H14 Zr ' _chemical_formula_moiety 'C14 H14 Zr ' _chemical_formula_weight 273.48 _symmetry_cell_setting monoclinic _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z _cell_length_a 12.1150(4) _cell_length_b 9.2921(3) _cell_length_c 9.9839(2) _cell_angle_alpha 90 _cell_angle_beta 91.525(2) _cell_angle_gamma 90 _cell_volume 1123.52(5) _cell_formula_units_Z 4 _cell_measurement_temperature 113.2 _exptl_crystal_density_diffrn 1.617 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 0.111(2) 0.22802(2) 0.402(2) 0.01115(5) Uani 1.00 d . . . C1 C -0.018(2) 0.2994(4) 0.569(2) 0.0184(7) Uani 1.00 d . . . C2 C -0.054(2) 0.1741(4) 0.502(2) 0.0178(6) Uani 1.00 d . . . C3 C -0.041(2) 0.0782(4) 0.418(2) 0.0197(7) Uani 1.00 d . . . C4 C 0.020(2) 0.0127(4) 0.316(2) 0.0248(8) Uani 1.00 d . . . C5 C 0.063(2) 0.3053(4) 0.163(2) 0.0247(8) Uani 1.00 d . . . C6 C 0.175(2) 0.3447(5) 0.187(2) 0.0294(8) Uani 1.00 d . . . C7 C 0.176(2) 0.4525(4) 0.287(2) 0.0290(8) Uani 1.00 d . . . C8 C 0.067(2) 0.4787(4) 0.326(2) 0.0251(7) Uani 1.00 d . . . C9 C -0.003(2) 0.3877(4) 0.249(2) 0.0195(7) Uani 1.00 d . . . C10 C 0.291(2) 0.2756(5) 0.526(2) 0.0326(9) Uani 1.00 d . . . C11 C 0.225(2) 0.2007(4) 0.618(2) 0.0225(8) Uani 1.00 d . . . C12 C 0.207(2) 0.0610(4) 0.568(2) 0.0193(7) Uani 1.00 d . . . C13 C 0.263(2) 0.0478(5) 0.447(2) 0.0291(9) Uani 1.00 d . . . C14 C 0.315(2) 0.1808(6) 0.421(2) 0.0357(9) Uani 1.00 d . . . H1a H 0.004(5) 0.275(5) 0.662(6) 0.03(1) Uiso 1.00 calc . . . H1b H -0.060(4) 0.381(6) 0.563(4) 0.026(9) Uiso 1.00 calc . . . H4a H 0.047(4) -0.087(6) 0.333(5) 0.04(1) Uiso 1.00 calc . . . H4b H -0.015(5) 0.008(6) 0.219(6) 0.05(1) Uiso 1.00 calc . . . H5 H 0.0348 0.2362 0.0989 0.0299 Uiso 1.00 calc . . . H6 H 0.2359 0.3055 0.1431 0.0356 Uiso 1.00 calc . . . H7 H 0.2391 0.4990 0.3237 0.0350 Uiso 1.00 calc . . . H8 H 0.0428 0.5463 0.3907 0.0304 Uiso 1.00 calc . . . H9 H -0.0830 0.3822 0.2541 0.0237 Uiso 1.00 calc . . . H10 H 0.3116 0.3738 0.5333 0.0398 Uiso 1.00 calc . . . H11 H 0.1953 0.2381 0.6984 0.0270 Uiso 1.00 calc . . . H12 H 0.1639 -0.0130 0.6104 0.0229 Uiso 1.00 calc . . . H13 H 0.2628 -0.0360 0.3902 0.0350 Uiso 1.00 calc . . . H14 H 0.3582 0.2026 0.3458 0.0431 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 0.00808(10) 0.0129(1) 0.0125(1) 0.0003(2) 0.00034(6) 0.0020(2) C1 0.017(1) 0.022(2) 0.017(1) 0.004(1) 0.0025(9) -0.0047(10) C2 0.010(1) 0.024(2) 0.020(1) -0.002(1) 0.0047(9) 0.0004(10) C3 0.014(1) 0.025(2) 0.021(1) -0.010(1) 0.0022(10) -0.001(1) C4 0.022(2) 0.025(2) 0.028(2) -0.010(1) 0.007(1) -0.010(1) C5 0.022(1) 0.033(2) 0.018(1) 0.007(1) -0.001(1) 0.005(1) C6 0.018(1) 0.043(2) 0.027(1) 0.004(1) 0.007(1) 0.023(1) C7 0.021(1) 0.026(2) 0.040(2) -0.009(1) -0.010(1) 0.022(1) C8 0.027(1) 0.016(1) 0.031(2) 0.001(1) -0.008(1) 0.006(1) C9 0.013(1) 0.022(2) 0.023(1) 0.0048(10) -0.0038(9) 0.0067(10) C10 0.017(1) 0.035(2) 0.045(2) -0.012(1) -0.014(1) 0.019(1) C11 0.021(1) 0.023(2) 0.023(1) 0.003(1) -0.009(1) 0.004(1) C12 0.017(1) 0.019(1) 0.021(1) 0.002(1) -0.001(1) 0.007(1) C13 0.026(2) 0.040(2) 0.022(1) 0.020(1) 0.001(1) 0.000(1) C14 0.011(1) 0.057(2) 0.040(2) 0.008(1) 0.001(1) 0.027(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 C1 2.415(3) . . yes ZR1 C2 2.314(3) . . yes ZR1 C3 2.320(3) . . yes ZR1 C4 2.428(3) . . yes ZR1 C5 2.543(3) . . yes ZR1 C6 2.540(3) . . yes ZR1 C7 2.516(3) . . yes ZR1 C8 2.502(3) . . yes ZR1 C9 2.514(3) . . yes ZR1 C10 2.516(3) . . yes ZR1 C11 2.541(3) . . yes ZR1 C12 2.533(3) . . yes ZR1 C13 2.523(3) . . yes ZR1 C14 2.516(3) . . yes C1 C2 1.406(4) . . yes C2 C3 1.237(5) . . yes C3 C4 1.408(5) . . yes C5 C6 1.416(5) . . yes C5 C9 1.412(5) . . yes C6 C7 1.417(6) . . yes C7 C8 1.413(5) . . yes C8 C9 1.410(4) . . yes C10 C11 1.412(5) . . yes C10 C14 1.405(7) . . yes C11 C12 1.404(5) . . yes C12 C13 1.412(4) . . yes C13 C14 1.413(6) . . yes _cod_database_code 4060460 _journal_paper_doi 10.1021/om049288h