#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/8/8100837.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_8100837 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 _publ_section_title ; The crystal structure of cadaverine (1,5-pentanediamine) Hexachlorotellurate (IV) ; _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _[local]_cod_cif_authors_sg_H-M 'P b c a' loop_ _publ_author_name 'Bald\'e, Lamine' 'Julien, Ren\'e' 'Silvestre, Jean-Pierre' 'Jouan, Michel' _chemical_formula_sum 'C5 H16 Cl6 N2 Te' _[local]_cod_chemical_formula_sum_orig 'C5 H16 Te1 Cl6 N2' _chemical_formula_moiety 'C5 H16 Te1 Cl6 N2' _chemical_formula_structural '[Te Cl6] (C5 N2 H16)' _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x+1/2,-y+1/2,-z' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' _cell_length_a 11.680(1) _cell_angle_alpha 90.0 _cell_length_b 12.146(2) _cell_angle_beta 90.0 _cell_length_c 21.517(6) _cell_angle_gamma 90.0 _cell_volume 3052(1) _chemical_formula_weight 444.513 _cell_measurement_temperature 295K _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.93 _diffrn_ambient_temperature 295 _refine_ls_R_factor_obs 0.0268 _refine_ls_wR_factor_obs 0.0270 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Te Cl1 2.534(1) yes Te Cl2 2.536(1) yes Te Cl3 2.625(1) yes Te Cl4 2.452(1) yes Te Cl5 2.529(1) yes Te Cl6 2.516(1) yes N1 C1 1.455(9) yes N2 C5 1.534(9) yes C1 C2 1.492(8) yes C2 C3 1.492(8) yes C3 C4 1.511(8) yes C4 C5 1.519(8) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Cl1 Te Cl2 176.9(1) no Cl2 Te Cl3 90.1(1) no Cl3 Te Cl5 90.2(1) no Cl1 Te Cl3 90.9(1) no Cl2 Te Cl4 87.3(1) no Cl3 Te Cl6 90.7(1) no Cl1 Te Cl4 91.7(1) no Cl2 Te Cl5 87.3(1) no Cl4 Te Cl5 89.1(1) no Cl1 Te Cl5 89.7(1) no Cl2 Te Cl6 92.2(1) no Cl4 Te Cl6 89.9(9) no Cl1 Te Cl6 90.8(1) no Cl3 Te Cl4 177.3(1) no Cl5 Te Cl6 178.9(1) no N1 C1 C2 116(6) no C1 C2 C3 113.4(5) no C2 C3 C4 116.7(5) no C3 C4 C5 110.7(5) no N2 C5 C4 109(6) no loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Te 0.40591(2) 0.67805(2) 0.36834(1) 0.047(1) 1.000 Uani N1 0.2535(8) 1.0782(7) 0.7360(3) 0.093(7) 1.000 Uani N2 0.5632(7) 0.7023(6) 0.5664(3) 0.081(6) 1.000 Uani Cl1 0.6019(1) 0.7072(1) 0.4160(1) 0.072(1) 1.000 Uani Cl2 0.2126(1) 0.6565(1) 0.31609(6) 0.071(1) 1.000 Uani Cl3 0.4671(1) 0.48301(9) 0.32766(6) 0.063(1) 1.000 Uani Cl4 0.3410(1) 0.8599(1) 0.40313(7) 0.080(1) 1.000 Uani Cl5 0.4757(1) 0.7646(1) 0.26837(5) 0.071(1) 1.000 Uani Cl6 0.3337(2) 0.5948(1) 0.46800(6) 0.092(1) 1.000 Uani C1 0.2719(7) 1.0584(7) 0.6700(3) 0.076(7) 1.000 Uani C2 0.3649(6) 0.9791(5) 0.6540(3) 0.074(6) 1.000 Uani C3 0.3781(5) 0.9612(5) 0.5858(3) 0.070(6) 1.000 Uani C4 0.4771(5) 0.8898(5) 0.5654(3) 0.070(6) 1.000 Uani C5 0.4619(6) 0.7725(5) 0.5885(3) 0.075(6) 1.000 Uani H1n1 0.193(5) 1.108(4) 0.748(2) 0.050(1) 1.000 Uiso H2n1 0.295(8) 1.113(7) 0.746(5) 0.050(1) 1.000 Uiso H3n1 0.269(7) 1.013(6) 0.761(3) 0.050(1) 1.000 Uiso H1n2 0.547(6) 0.691(5) 0.524(4) 0.050(1) 1.000 Uiso H2n2 0.580(8) 0.650(7) 0.585(4) 0.050(1) 1.000 Uiso H3n2 0.603(8) 0.726(8) 0.554(5) 0.050(1) 1.000 Uiso H1c1 0.224(6) 1.050(7) 0.657(4) 0.050(1) 1.000 Uiso H2c1 0.297(5) 1.133(5) 0.654(3) 0.050(1) 1.000 Uiso H1c2 0.427(5) 0.992(5) 0.676(3) 0.050(1) 1.000 Uiso H2c2 0.320(4) 0.923(3) 0.678(2) 0.050(1) 1.000 Uiso H1c3 0.380(5) 1.037(5) 0.563(3) 0.050(1) 1.000 Uiso H2c3 0.317(4) 0.930(4) 0.568(2) 0.050(1) 1.000 Uiso H1c4 0.491(4) 0.890(4) 0.513(2) 0.050(1) 1.000 Uiso H2c4 0.555(5) 0.916(4) 0.581(2) 0.050(1) 1.000 Uiso H1c5 0.446(4) 0.788(4) 0.626(2) 0.050(1) 1.000 Uiso H2c5 0.512(5) 0.803(5) 0.553(3) 0.050(1) 1.000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te 0.0472(1) 0.0471(1) 0.0466(1) 0.0004(1) 0.0005(1) 0.0012(1) Cl1 0.0560(7) 0.0880(8) 0.0736(7) 0.0017(6) -0.0114(6) -0.0029(7) Cl2 0.0538(7) 0.0842(9) 0.0752(7) -0.0100(6) -0.0101(6) 0.0013(6) Cl3 0.0727(8) 0.0541(6) 0.0749(8) -0.0080(5) -0.0037(7) 0.0117(6) Cl4 0.0722(9) 0.0592(6) 0.109(1) -0.0279(7) -0.0008(8) 0.0086(7) Cl5 0.0748(8) 0.0781(7) 0.0611(7) 0.0156(6) 0.0120(6) -0.0026(7) Cl6 0.109(1) 0.112(1) 0.0548(7) 0.0067(7) 0.0103(8) -0.044(1) N1 0.104(5) 0.099(4) 0.080(4) -0.005(3) 0.000(4) 0.043(4) N2 0.091(5) 0.078(4) 0.071(3) 0.008(3) 0.000(3) 0.015(3) C1 0.062(4) 0.089(4) 0.079(4) 0.012(3) 0.010(3) 0.009(4) C2 0.073(4) 0.081(4) 0.071(3) -0.002(3) -0.012(3) 0.017(3) C3 0.059(3) 0.079(3) 0.075(4) 0.005(3) -0.006(3) -0.001(3) C4 0.072(4) 0.074(3) 0.066(3) 0.007(3) 0.002(3) -0.005(3) C5 0.085(4) 0.087(4) 0.055(3) 0.012(3) 0.007(3) -0.005(4)