#------------------------------------------------------------------------------ #$Date: 2011-03-06 09:53:09 +0200 (Sun, 06 Mar 2011) $ #$Revision: 13721 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/8102982.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_8102982 loop_ _publ_author_name 'Martina Weisser' 'Sonja Tragl' 'Hans-J\"urgen Meyer' _publ_section_title ; Crystal structure of lithium hexachlorotungstate(V), LiWCl6 ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 5 _journal_volume 223 _journal_year 2008 _chemical_formula_structural LiWCl6 _chemical_formula_sum 'Cl6 Li W' _chemical_formula_weight 403.49 _chemical_name_systematic ; lithium hexachlorotungstate(V) ; _space_group_IT_number 146 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 12 _cell_length_a 12.4567(11) _cell_length_b 12.4567(11) _cell_length_c 17.3080(17) _cell_measurement_reflns_used 2000 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.69 _cell_measurement_theta_min 3.02 _cell_volume 2325.9(4) _computing_cell_refinement 'STOE IPDS-Software' _computing_data_collection 'STOE IPDS-Software' _computing_data_reduction 'STOE IPDS-Software' _computing_molecular_graphics 'Diamond 2.1e' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method phi _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0775 _diffrn_reflns_av_sigmaI/netI 0.0367 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 9388 _diffrn_reflns_theta_full 25.69 _diffrn_reflns_theta_max 25.69 _diffrn_reflns_theta_min 3.02 _exptl_absorpt_coefficient_mu 16.856 _exptl_absorpt_correction_T_max 0.2131 _exptl_absorpt_correction_T_min 0.0999 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'X-Red/X-Shape, Fa. STOE' _exptl_crystal_colour green _exptl_crystal_density_diffrn 3.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2148 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _refine_diff_density_max 2.049 _refine_diff_density_min -1.301 _refine_diff_density_rms 0.204 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.217 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 98 _refine_ls_number_reflns 1952 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.217 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0386 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+25.3961P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1068 _refine_ls_wR_factor_ref 0.1092 _reflns_number_gt 1752 _reflns_number_total 1952 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file 409938.cff _[local]_cod_data_source_block liwcl6 _[local]_cod_cif_authors_sg_H-M R3 _[local]_cod_chemical_formula_sum_orig 'Cl6 Li1 W1' _cod_database_code 8102982 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W -0.01492(6) 0.49312(6) 1.00009(4) 0.0245(2) Uani 1 9 b d . . . W2 W 0.0000 0.0000 1.00106(7) 0.0391(7) Uani 1 3 a d S . . Cl1 Cl 0.1592(11) 0.5028(12) 0.9224(3) 0.038(2) Uani 1 9 b d . . . Cl2 Cl 0.1503(9) 0.6485(10) 1.0748(3) 0.0292(16) Uani 1 9 b d . . . Cl3 Cl 0.0077(10) 0.6523(11) 0.9195(3) 0.038(2) Uani 1 9 b d . . . Cl4 Cl -0.0069(12) 0.3478(12) 1.0772(3) 0.039(2) Uani 1 9 b d . . . Cl7 Cl 0.0056(10) 0.1579(10) 0.9198(3) 0.0308(16) Uani 1 9 b d . . . Cl8 Cl -0.1549(10) -0.0012(11) 1.0774(3) 0.0333(18) Uani 1 9 b d . . . Cl5 Cl -0.1637(12) 0.4891(11) 1.0790(4) 0.045(2) Uani 1 9 b d . . . Cl6 Cl -0.1543(10) 0.3555(11) 0.9180(3) 0.039(2) Uani 1 9 b d . . . Li2 Li 0.168(2) 0.333(2) 1.004(2) 0.025(6) Uani 1 9 b d . . . Li1 Li 0.3333 0.6667 1.019(6) 0.09(3) Uani 1 3 a d S . . 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 W1 0.0135(3) 0.0273(6) 0.0273(3) 0.0024(3) 0.0010(4) 0.0061(3) W2 0.0381(10) 0.0381(10) 0.0411(8) 0.000 0.000 0.0191(5) Cl1 0.034(4) 0.045(5) 0.033(3) -0.001(3) 0.006(3) 0.018(3) Cl2 0.020(3) 0.033(4) 0.025(2) 0.003(2) -0.002(2) 0.007(3) Cl3 0.037(4) 0.049(5) 0.037(3) 0.011(3) -0.006(3) 0.028(4) Cl4 0.046(5) 0.050(5) 0.035(3) 0.010(3) 0.001(3) 0.034(4) Cl7 0.036(3) 0.030(4) 0.030(2) 0.004(2) -0.002(2) 0.020(3) Cl8 0.032(4) 0.039(4) 0.035(3) -0.004(3) -0.006(2) 0.021(3) Cl5 0.044(5) 0.045(4) 0.045(3) 0.003(3) 0.008(3) 0.020(4) Cl6 0.031(4) 0.037(4) 0.041(3) -0.005(3) -0.012(3) 0.010(3) Li2 0.014(11) 0.006(9) 0.052(18) -0.007(10) 0.001(9) 0.002(8) Li1 0.09(4) 0.09(4) 0.08(6) 0.000 0.000 0.05(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle_publ_flag Cl6 W1 Cl5 93.0(4) . . ? Cl6 W1 Cl4 95.1(5) . . ? Cl5 W1 Cl4 89.4(4) . . ? Cl6 W1 Cl3 89.4(4) . . ? Cl5 W1 Cl3 97.4(4) . . ? Cl4 W1 Cl3 171.7(4) . . ? Cl6 W1 Cl2 173.1(3) . . ? Cl5 W1 Cl2 93.2(3) . . ? Cl4 W1 Cl2 88.0(4) . . ? Cl3 W1 Cl2 86.9(4) . . ? Cl6 W1 Cl1 91.0(3) . . ? Cl5 W1 Cl1 175.6(3) . . ? Cl4 W1 Cl1 88.4(4) . . ? Cl3 W1 Cl1 84.5(3) . . ? Cl2 W1 Cl1 82.9(4) . . ? Cl8 W2 Cl8 91.1(3) 3 . ? Cl8 W2 Cl8 91.1(3) 3 2 ? Cl8 W2 Cl8 91.1(3) . 2 ? Cl8 W2 Cl7 177.7(3) 3 2 ? Cl8 W2 Cl7 88.8(3) . 2 ? Cl8 W2 Cl7 91.3(4) 2 2 ? Cl8 W2 Cl7 91.3(4) 3 3 ? Cl8 W2 Cl7 177.7(3) . 3 ? Cl8 W2 Cl7 88.8(3) 2 3 ? Cl7 W2 Cl7 88.9(3) 2 3 ? Cl8 W2 Cl7 88.8(3) 3 . ? Cl8 W2 Cl7 91.3(4) . . ? Cl8 W2 Cl7 177.7(3) 2 . ? Cl7 W2 Cl7 88.9(3) 2 . ? Cl7 W2 Cl7 88.9(3) 3 . ? W1 Cl1 Li2 93.3(7) . . ? W1 Cl1 Li1 93.0(12) . . ? Li2 Cl1 Li1 86.2(13) . . ? Li1 Cl2 W1 104.8(17) . . ? Li1 Cl2 Li2 95.0(16) . 3_565 ? W1 Cl2 Li2 96.5(6) . 3_565 ? W1 Cl3 Li2 96.7(7) . 3_565 ? W1 Cl4 Li2 98.1(8) . . ? W2 Cl7 Li2 93.0(8) . . ? W2 Cl8 Li2 96.4(7) . 2 ? Cl8 Li2 Cl2 97.3(12) 3 2_665 ? Cl8 Li2 Cl7 81.8(8) 3 . ? Cl2 Li2 Cl7 171.5(12) 2_665 . ? Cl8 Li2 Cl3 93.4(9) 3 2_665 ? Cl2 Li2 Cl3 79.0(7) 2_665 2_665 ? Cl7 Li2 Cl3 92.6(11) . 2_665 ? Cl8 Li2 Cl1 173.9(11) 3 . ? Cl2 Li2 Cl1 88.5(9) 2_665 . ? Cl7 Li2 Cl1 92.8(11) . . ? Cl3 Li2 Cl1 89.6(11) 2_665 . ? Cl8 Li2 Cl4 97.2(11) 3 . ? Cl2 Li2 Cl4 98.3(11) 2_665 . ? Cl7 Li2 Cl4 90.2(8) . . ? Cl3 Li2 Cl4 169.4(14) 2_665 . ? Cl1 Li2 Cl4 80.1(7) . . ? Cl2 Li1 Cl2 105(3) . 3_565 ? Cl2 Li1 Cl2 105(3) . 2_665 ? Cl2 Li1 Cl2 105(3) 3_565 2_665 ? Cl2 Li1 Cl1 89.2(7) . 3_565 ? Cl2 Li1 Cl1 79.0(6) 3_565 3_565 ? Cl2 Li1 Cl1 164(4) 2_665 3_565 ? Cl2 Li1 Cl1 79.0(6) . . ? Cl2 Li1 Cl1 164(4) 3_565 . ? Cl2 Li1 Cl1 89.2(7) 2_665 . ? Cl1 Li1 Cl1 85(3) 3_565 . ? Cl2 Li1 Cl1 164(4) . 2_665 ? Cl2 Li1 Cl1 89.2(7) 3_565 2_665 ? Cl2 Li1 Cl1 79.0(6) 2_665 2_665 ? Cl1 Li1 Cl1 85(3) 3_565 2_665 ? Cl1 Li1 Cl1 85(3) . 2_665 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 Cl6 2.235(9) . ? W1 Cl5 2.282(11) . ? W1 Cl4 2.290(10) . ? W1 Cl3 2.323(10) . ? W1 Cl2 2.381(9) . ? W1 Cl1 2.503(10) . ? W2 Cl8 2.332(10) 3 ? W2 Cl8 2.332(10) . ? W2 Cl8 2.332(10) 2 ? W2 Cl7 2.390(9) 2 ? W2 Cl7 2.390(9) 3 ? W2 Cl7 2.390(9) . ? Cl1 Li2 2.59(3) . ? Cl1 Li1 2.69(6) . ? Cl2 Li1 2.38(4) . ? Cl2 Li2 2.52(3) 3_565 ? Cl3 Li2 2.57(3) 3_565 ? Cl4 Li2 2.61(3) . ? Cl7 Li2 2.56(3) . ? Cl8 Li2 2.48(3) 2 ? Li2 Cl8 2.48(3) 3 ? Li2 Cl2 2.52(3) 2_665 ? Li2 Cl3 2.57(3) 2_665 ? Li1 Cl2 2.38(4) 3_565 ? Li1 Cl2 2.38(4) 2_665 ? Li1 Cl1 2.69(6) 3_565 ? Li1 Cl1 2.69(6) 2_665 ? 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 Cl6 W1 Cl1 Li2 -93.0(7) . . . . ? Cl5 W1 Cl1 Li2 62(6) . . . . ? Cl4 W1 Cl1 Li2 2.0(7) . . . . ? Cl3 W1 Cl1 Li2 177.7(7) . . . . ? Cl2 W1 Cl1 Li2 90.2(7) . . . . ? Cl6 W1 Cl1 Li1 -179.4(13) . . . . ? Cl5 W1 Cl1 Li1 -24(6) . . . . ? Cl4 W1 Cl1 Li1 -84.3(12) . . . . ? Cl3 W1 Cl1 Li1 91.4(13) . . . . ? Cl2 W1 Cl1 Li1 3.8(12) . . . . ? Cl6 W1 Cl2 Li1 -32(4) . . . . ? Cl5 W1 Cl2 Li1 173.4(17) . . . . ? Cl4 W1 Cl2 Li1 84.1(17) . . . . ? Cl3 W1 Cl2 Li1 -89.3(16) . . . . ? Cl1 W1 Cl2 Li1 -4.5(17) . . . . ? Cl6 W1 Cl2 Li2 65(4) . . . 3_565 ? Cl5 W1 Cl2 Li2 -89.7(9) . . . 3_565 ? Cl4 W1 Cl2 Li2 -179.0(9) . . . 3_565 ? Cl3 W1 Cl2 Li2 7.6(8) . . . 3_565 ? Cl1 W1 Cl2 Li2 92.4(8) . . . 3_565 ? Cl6 W1 Cl3 Li2 178.3(8) . . . 3_565 ? Cl5 W1 Cl3 Li2 85.4(7) . . . 3_565 ? Cl4 W1 Cl3 Li2 -59(2) . . . 3_565 ? Cl2 W1 Cl3 Li2 -7.4(7) . . . 3_565 ? Cl1 W1 Cl3 Li2 -90.6(8) . . . 3_565 ? Cl6 W1 Cl4 Li2 88.8(7) . . . . ? Cl5 W1 Cl4 Li2 -178.2(8) . . . . ? Cl3 W1 Cl4 Li2 -33(2) . . . . ? Cl2 W1 Cl4 Li2 -85.0(8) . . . . ? Cl1 W1 Cl4 Li2 -2.0(7) . . . . ? Cl8 W2 Cl7 Li2 -2.1(7) 3 . . . ? Cl8 W2 Cl7 Li2 89.0(7) . . . . ? Cl8 W2 Cl7 Li2 -88(8) 2 . . . ? Cl7 W2 Cl7 Li2 177.7(7) 2 . . . ? Cl7 W2 Cl7 Li2 -93.4(7) 3 . . . ? Cl8 W2 Cl8 Li2 179.8(8) 3 . . 2 ? Cl8 W2 Cl8 Li2 -89.1(8) 2 . . 2 ? Cl7 W2 Cl8 Li2 2.2(7) 2 . . 2 ? Cl7 W2 Cl8 Li2 -3(9) 3 . . 2 ? Cl7 W2 Cl8 Li2 91.0(7) . . . 2 ? W2 Cl7 Li2 Cl8 2.0(7) . . . 3 ? W2 Cl7 Li2 Cl2 86(10) . . . 2_665 ? W2 Cl7 Li2 Cl3 95.0(8) . . . 2_665 ? W2 Cl7 Li2 Cl1 -175.3(7) . . . . ? W2 Cl7 Li2 Cl4 -95.2(9) . . . . ? W1 Cl1 Li2 Cl8 61(13) . . . 3 ? Li1 Cl1 Li2 Cl8 154(13) . . . 3 ? W1 Cl1 Li2 Cl2 -100.5(7) . . . 2_665 ? Li1 Cl1 Li2 Cl2 -7.7(15) . . . 2_665 ? W1 Cl1 Li2 Cl7 87.9(7) . . . . ? Li1 Cl1 Li2 Cl7 -179.3(14) . . . . ? W1 Cl1 Li2 Cl3 -179.4(8) . . . 2_665 ? Li1 Cl1 Li2 Cl3 -86.7(15) . . . 2_665 ? W1 Cl1 Li2 Cl4 -1.8(6) . . . . ? Li1 Cl1 Li2 Cl4 91.0(14) . . . . ? W1 Cl4 Li2 Cl8 -172.6(8) . . . 3 ? W1 Cl4 Li2 Cl2 89.0(10) . . . 2_665 ? W1 Cl4 Li2 Cl7 -90.8(9) . . . . ? W1 Cl4 Li2 Cl3 15(8) . . . 2_665 ? W1 Cl4 Li2 Cl1 2.0(7) . . . . ? W1 Cl2 Li1 Cl2 168(2) . . . 3_565 ? Li2 Cl2 Li1 Cl2 70(3) 3_565 . . 3_565 ? W1 Cl2 Li1 Cl2 -82(3) . . . 2_665 ? Li2 Cl2 Li1 Cl2 180(2) 3_565 . . 2_665 ? W1 Cl2 Li1 Cl1 89.7(11) . . . 3_565 ? Li2 Cl2 Li1 Cl1 -8.4(18) 3_565 . . 3_565 ? W1 Cl2 Li1 Cl1 4.2(15) . . . . ? Li2 Cl2 Li1 Cl1 -93.9(10) 3_565 . . . ? W1 Cl2 Li1 Cl1 20(6) . . . 2_665 ? Li2 Cl2 Li1 Cl1 -78(6) 3_565 . . 2_665 ? W1 Cl1 Li1 Cl2 -3.9(13) . . . . ? Li2 Cl1 Li1 Cl2 -97.1(14) . . . . ? W1 Cl1 Li1 Cl2 -109(6) . . . 3_565 ? Li2 Cl1 Li1 Cl2 158(6) . . . 3_565 ? W1 Cl1 Li1 Cl2 101.3(16) . . . 2_665 ? Li2 Cl1 Li1 Cl2 8.2(17) . . . 2_665 ? W1 Cl1 Li1 Cl1 -93.9(13) . . . 3_565 ? Li2 Cl1 Li1 Cl1 172.9(13) . . . 3_565 ? W1 Cl1 Li1 Cl1 -179.6(11) . . . 2_665 ? Li2 Cl1 Li1 Cl1 87.2(12) . . . 2_665 ?