#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100158.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_2100158 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 418 _journal_page_last 428 _chemical_formula_moiety 'C20 H16 Cl2 Zr' _chemical_formula_sum 'C20 H16 Cl2 Zr' _chemical_formula_weight 418.45 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.3870(5) _cell_length_b 10.5120(5) _cell_length_c 11.9270(5) _cell_angle_alpha 90.00 _cell_angle_beta 121.850(10) _cell_angle_gamma 90.00 _cell_volume 1638.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.696 _diffrn_ambient_temperature 100(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zr 0.0000 0.271052(11) 0.2500 0.01012(2) Uani d S 1 . . Zr Cl -0.136622(17) 0.42390(2) 0.18359(2) 0.01786(4) Uani d . 1 . . Cl C1 -0.00110(7) 0.07448(8) 0.13263(9) 0.01541(12) Uani d . 1 . . C C2 -0.09921(7) 0.13235(10) 0.05610(9) 0.01863(14) Uani d . 1 . . C C3 -0.09025(8) 0.24789(10) 0.00163(9) 0.01878(15) Uani d . 1 . . C C3A 0.01377(7) 0.26199(9) 0.04028(8) 0.01545(12) Uani d . 1 . . C C4 0.06545(10) 0.35219(10) 0.00658(10) 0.02057(16) Uani d . 1 . . C C5 0.16749(10) 0.33535(11) 0.05609(12) 0.02325(18) Uani d . 1 . . C C6 0.22272(9) 0.23071(12) 0.13963(12) 0.02224(16) Uani d . 1 . . C C7 0.17584(8) 0.14142(10) 0.17323(10) 0.01779(13) Uani d . 1 . . C C7A 0.06909(7) 0.15477(8) 0.12271(8) 0.01380(11) Uani d . 1 . . C C8 0.02332(10) -0.04865(9) 0.20705(11) 0.02108(16) Uani d . 1 . . C H2 -0.1615(16) 0.102(2) 0.040(2) 0.029(5) Uiso d . 1 . . H H3 -0.1394(15) 0.301(2) -0.047(2) 0.025(5) Uiso d . 1 . . H H4 0.0289(15) 0.4190(19) -0.0500(19) 0.020(4) Uiso d . 1 . . H H5 0.2021(18) 0.390(2) 0.038(2) 0.039(6) Uiso d . 1 . . H H6 0.2965(17) 0.222(2) 0.169(2) 0.027(5) Uiso d . 1 . . H H7 0.2130(16) 0.070(2) 0.222(2) 0.028(5) Uiso d . 1 . . H H81 0.1003(15) -0.0621(19) 0.2686(19) 0.022(4) Uiso d . 1 . . H H82 0.0010(15) -0.118(2) 0.1477(19) 0.026(5) Uiso d . 1 . . H 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 Zr 0.00990(4) 0.01098(4) 0.00911(4) 0.000 0.00476(3) 0.000 Cl 0.01714(8) 0.02022(9) 0.01815(8) 0.00735(6) 0.01064(7) 0.00518(6) C1 0.0193(3) 0.0130(3) 0.0150(3) -0.0007(2) 0.0098(3) -0.0019(2) C2 0.0166(3) 0.0210(4) 0.0153(3) -0.0029(3) 0.0063(3) -0.0051(3) C3 0.0182(3) 0.0229(4) 0.0105(2) 0.0050(3) 0.0044(2) 0.0001(2) C3A 0.0210(3) 0.0149(3) 0.0115(2) 0.0032(2) 0.0093(2) 0.0012(2) C4 0.0350(5) 0.0151(3) 0.0189(3) 0.0030(3) 0.0192(4) 0.0025(3) C5 0.0342(5) 0.0204(4) 0.0270(4) -0.0036(4) 0.0243(4) -0.0019(3) C6 0.0233(4) 0.0247(4) 0.0262(4) -0.0007(3) 0.0182(3) -0.0026(4) C7 0.0192(3) 0.0184(3) 0.0185(3) 0.0044(3) 0.0118(3) 0.0008(3) C7A 0.0178(3) 0.0128(3) 0.0125(2) 0.0019(2) 0.0091(2) 0.0003(2) C8 0.0338(5) 0.0120(3) 0.0253(4) 0.0018(3) 0.0209(4) 0.0003(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zr Cl 2 2.4230(5) ? Zr Cl . 2.4230(5) ? Zr C2 . 2.4655(12) ? Zr C2 2 2.4655(12) ? Zr C1 . 2.4910(9) ? Zr C1 2 2.4910(9) ? Zr C3 . 2.5341(12) ? Zr C3 2 2.5341(12) ? Zr C7A 2 2.5754(9) ? Zr C7A . 2.5754(9) ? Zr C3A . 2.6210(9) ? Zr C3A 2 2.6210(9) ? C1 C2 . 1.4241(15) ? C1 C7A . 1.4240(13) ? C1 C8 . 1.5008(14) ? C2 C3 . 1.4180(16) ? C3 C3A . 1.4204(15) ? C3A C4 . 1.4250(14) ? C3A C7A . 1.4415(12) ? C4 C5 . 1.3664(18) ? C5 C6 . 1.4253(18) ? C6 C7 . 1.3664(15) ? C7 C7A . 1.4269(13) ? C8 C8 2 1.530(2) ?