#------------------------------------------------------------------------------ #$Date: 2015-05-24 11:56:48 +0300 (Sun, 24 May 2015) $ #$Revision: 137317 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/99/1519939.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_1519939 loop_ _publ_author_name 'Pietikainen, Jarkko' 'Laitinen, Risto S.' 'Valkonen, Jussi' _publ_section_title ; Preparation and Crystal Structure of [(Me3Si)2N]2TeCl2. ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 963 _journal_page_last 967 _journal_volume 53 _journal_year 1999 _chemical_formula_sum 'C12 H36 Cl2 N2 Si4 Te' _chemical_formula_weight 519.29 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 91.05(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.517(2) _cell_length_b 11.667(2) _cell_length_c 24.376(5) _cell_volume 2421.8(9) _diffrn_ambient_temperature 173 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.644 _exptl_crystal_density_diffrn 1.424 _exptl_crystal_F_000 1056 _refine_ls_number_parameters 202 _refine_ls_number_reflns 2150 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_gt 0.0917 _cod_data_source_file Acta-Chem-Scand-1999-53-963-967.cif _cod_data_source_block 1 _cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 1519939 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te1 Te Uiso 0.25050(10) 0.46030(10) 0.06590(10) 1.000 0.0200(10) . . . . Cl1 Cl Uiso -0.0406(3) 0.4225(2) 0.06230(10) 1.000 0.0300(10) . . . . Cl2 Cl Uiso 0.5418(3) 0.4966(2) 0.07240(10) 1.000 0.0310(10) . . . . Si1 Si Uiso 0.4323(3) 0.2653(2) 0.14580(10) 1.000 0.0310(10) . . . . Si2 Si Uiso 0.2123(3) 0.1940(2) 0.04950(10) 1.000 0.0290(10) . . . . Si3 Si Uiso 0.2865(3) 0.7040(2) 0.12000(10) 1.000 0.0280(10) . . . . Si4 Si Uiso 0.0815(3) 0.5332(3) 0.18390(10) 1.000 0.0320(10) . . . . N1 N Uiso 0.2892(8) 0.3036(6) 0.0934(3) 1.000 0.022(2) . . . . N2 N Uiso 0.2160(8) 0.5626(6) 0.1303(3) 1.000 0.023(2) . . . . C11 C Uiso 0.6266(10) 0.2232(9) 0.1160(4) 1.000 0.044(3) . . . . C12 C Uiso 0.3493(12) 0.1390(8) 0.1838(4) 1.000 0.042(3) . . . . C13 C Uiso 0.4722(12) 0.3801(8) 0.1970(4) 1.000 0.038(3) . . . . C21 C Uiso 0.3576(12) 0.0752(8) 0.0407(5) 1.000 0.049(3) . . . . C22 C Uiso 0.0293(12) 0.1291(8) 0.0760(4) 1.000 0.045(3) . . . . C23 C Uiso 0.1823(11) 0.2502(8) -0.0214(4) 1.000 0.039(3) . . . . C31 C Uiso 0.3089(12) 0.7337(8) 0.0459(4) 1.000 0.034(3) . . . . C32 C Uiso 0.1402(12) 0.8125(8) 0.1436(4) 1.000 0.044(3) . . . . C33 C Uiso 0.4747(12) 0.7300(9) 0.1581(4) 1.000 0.046(3) . . . . C41 C Uiso 0.0470(12) 0.3765(9) 0.1983(4) 1.000 0.043(3) . . . . C42 C Uiso -0.1151(11) 0.6017(9) 0.1719(4) 1.000 0.043(3) . . . . C43 C Uiso 0.1734(12) 0.5948(9) 0.2485(4) 1.000 0.043(3) . . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Te1 Cl2 178.34(14) . . . yes Cl1 Te1 N1 90.5(2) . . . yes Cl1 Te1 N2 88.5(2) . . . yes Cl2 Te1 N1 88.6(2) . . . yes Cl2 Te1 N2 90.5(2) . . . yes N1 Te1 N2 108.2(3) . . . yes N1 Si1 C11 112.2(4) . . . yes N1 Si1 C12 106.7(4) . . . yes N1 Si1 C13 114.2(4) . . . yes C11 Si1 C12 109.0(5) . . . yes C11 Si1 C13 107.2(5) . . . yes C12 Si1 C13 107.4(4) . . . yes N1 Si2 C21 111.3(4) . . . yes N1 Si2 C22 112.6(4) . . . yes N1 Si2 C23 110.3(4) . . . yes C21 Si2 C22 107.4(4) . . . yes C21 Si2 C23 103.5(5) . . . yes C22 Si2 C23 111.4(4) . . . yes N2 Si3 C31 110.7(4) . . . yes N2 Si3 C32 110.8(4) . . . yes N2 Si3 C33 111.8(4) . . . yes C31 Si3 C32 104.7(4) . . . yes C31 Si3 C33 110.7(5) . . . yes C32 Si3 C33 107.9(5) . . . yes N2 Si4 C41 115.2(4) . . . yes N2 Si4 C42 112.8(4) . . . yes N2 Si4 C43 106.0(4) . . . yes C41 Si4 C42 107.5(5) . . . yes C41 Si4 C43 106.1(5) . . . yes C42 Si4 C43 108.9(5) . . . yes Te1 N1 Si1 125.2(4) . . . yes Te1 N1 Si2 113.8(4) . . . yes Si1 N1 Si2 118.9(4) . . . yes Te1 N2 Si3 112.9(4) . . . yes Te1 N2 Si4 124.4(4) . . . yes Si3 N2 Si4 120.3(4) . . . yes 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 Te1 Cl1 2.518(3) . . yes Te1 Cl2 2.519(3) . . yes Te1 N1 1.973(7) . . yes Te1 N2 1.998(7) . . yes Si1 N1 1.805(8) . . yes Si1 C11 1.885(9) . . yes Si1 C12 1.885(10) . . yes Si1 C13 1.858(10) . . yes Si2 N1 1.784(8) . . yes Si2 C21 1.873(10) . . yes Si2 C22 1.859(10) . . yes Si2 C23 1.862(10) . . yes Si3 N2 1.775(7) . . yes Si3 C31 1.853(10) . . yes Si3 C32 1.874(10) . . yes Si3 C33 1.863(10) . . yes Si4 N2 1.787(8) . . yes Si4 C41 1.886(11) . . yes Si4 C42 1.874(10) . . yes Si4 C43 1.888(10) . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 Te1 N1 Si1 -140.2(4) . . . . no Cl1 Te1 N1 Si2 56.9(4) . . . . no Cl2 Te1 N1 Si1 38.4(4) . . . . no Cl2 Te1 N1 Si2 -124.5(4) . . . . no N2 Te1 N1 Si1 -51.7(5) . . . . no N2 Te1 N1 Si2 145.4(4) . . . . no Cl1 Te1 N2 Si3 -123.2(3) . . . . no Cl1 Te1 N2 Si4 39.4(4) . . . . no Cl2 Te1 N2 Si3 58.1(3) . . . . no Cl2 Te1 N2 Si4 -139.3(4) . . . . no N1 Te1 N2 Si3 146.9(4) . . . . no N1 Te1 N2 Si4 -50.6(5) . . . . no C11 Si1 N1 Te1 -92.7(6) . . . . no C11 Si1 N1 Si2 69.4(6) . . . . no C12 Si1 N1 Te1 148.0(5) . . . . no C12 Si1 N1 Si2 -49.9(6) . . . . no C13 Si1 N1 Te1 29.6(6) . . . . no C13 Si1 N1 Si2 -168.3(5) . . . . no C21 Si2 N1 Te1 135.4(5) . . . . no C21 Si2 N1 Si1 -28.7(6) . . . . no C22 Si2 N1 Te1 -104.0(5) . . . . no C22 Si2 N1 Si1 91.9(5) . . . . no C23 Si2 N1 Te1 21.1(5) . . . . no C23 Si2 N1 Si1 -143.0(5) . . . . no C31 Si3 N2 Te1 19.8(5) . . . . no C31 Si3 N2 Si4 -143.6(5) . . . . no C32 Si3 N2 Te1 135.5(4) . . . . no C32 Si3 N2 Si4 -27.8(6) . . . . no C33 Si3 N2 Te1 -104.0(5) . . . . no C33 Si3 N2 Si4 92.6(5) . . . . no C41 Si4 N2 Te1 29.7(6) . . . . no C41 Si4 N2 Si3 -169.0(5) . . . . no C42 Si4 N2 Te1 -94.3(6) . . . . no C42 Si4 N2 Si3 67.1(6) . . . . no C43 Si4 N2 Te1 146.7(5) . . . . no C43 Si4 N2 Si3 -52.0(6) . . . . no