#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000001.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_2000001 _chemical_formula_sum 'C4 H6 Cl4 N2 Zr' _[local]_cod_chemical_formula_sum_orig 'C4 H6 Cl4 N2 Zr1' _journal_volume 26 _journal_year 1989 _journal_page_first 289 _journal_name_full 'Eur.J.Solid State Inorg.Chem.' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name "J.Guery" "M.Leblanc" "C.Jacoboni" _chemical_melting_point 443.15 _cell_volume 1118.947 _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 1.84 _refine_ls_R_factor_gt 0.032 _refine_ls_wR_factor_gt 0.032 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,-1/2-y,-1/2+z _cell_length_a 6.1203(2) _cell_length_b 13.7779(8) _cell_length_c 13.4435(7) _cell_angle_alpha 90 _cell_angle_beta 99.229(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 Zr 1.56 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zr1 Zr -0.07872(4) 0.14220(2) 0.26133(2) Cl1 Cl 0.05559(13) 0.13691(7) 0.10135(6) Cl2 Cl 0.14130(13) 0.01024(6) 0.33225(7) Cl3 Cl 0.13643(13) 0.27913(6) 0.32274(7) Cl4 Cl -0.30146(15) 0.14544(7) 0.39272(7) N1 N -0.3477(4) 0.2455(2) 0.1762(2) C1 C -0.4798(4) 0.2958(2) 0.1353(2) C2 C -0.6484(5) 0.3598(2) 0.0833(2) H1 H -0.8087(5) 0.3264(2) 0.0797(2) H2 H -0.6168(5) 0.3730(2) 0.0081(2) H3 H -0.6452(5) 0.4278(2) 0.1233(2) N2 N -0.3427(4) 0.0333(2) 0.1852(2) C3 C -0.4735(4) -0.0198(2) 0.1489(2) C4 C -0.6407(5) -0.0870(2) 0.1017(3) H4 H -0.8001(5) -0.0515(2) 0.0900(3) H5 H -0.6464(5) -0.1493(2) 0.1498(3) H6 H -0.6004(5) -0.1102(2) 0.0301(3)