#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010891.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010891_Fobs loop_ _publ_author_name 'G\"obel, Ole' _publ_section_title ; Rerefinement of K~2~[TiF~6~] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 521 _journal_page_last 522 _journal_volume 56 _journal_year 2000 _space_group_IT_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 5.7354 _cell_length_b 5.7354 _cell_length_c 4.6635 _exptl_crystal_F_000 114.00 _reflns_d_resolution_high 0.4655 _[local]_cod_data_source_file br1278Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K2TiF6 bei RT, P-3m1 (RG. 164)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' 'x, x-y, z' '-x+y, y, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 222.97 231.04 4.25 o -1 2 0 986.33 993.05 17.33 o 0 2 0 246.47 275.54 4.76 o -1 3 0 7.37 6.13 0.17 o 0 3 0 551.53 548.38 10.08 o -2 4 0 2277.42 2321.27 44.94 o -1 4 0 53.47 52.61 0.48 o 0 4 0 26.02 26.81 0.46 o -2 5 0 83.64 82.85 0.68 o -1 5 0 277.36 277.43 2.48 o 0 5 0 0.36 0.45 0.33 o -3 6 0 217.49 215.84 1.97 o -2 6 0 5.26 5.04 0.20 o -1 6 0 2.68 2.66 0.19 o 0 6 0 408.95 406.92 4.83 o -3 7 0 0.03 0.56 0.29 o -2 7 0 133.86 131.79 1.12 o -1 7 0 19.70 20.18 0.25 o 0 7 0 25.96 23.72 0.50 o -4 8 0 227.30 227.49 2.85 o -3 8 0 7.49 7.98 0.24 o -2 8 0 0.12 0.93 0.32 o -1 8 0 76.89 74.12 0.86 o 0 8 0 0.13 2.07 0.56 o -4 9 0 16.97 16.49 0.28 o -3 9 0 61.55 60.91 0.79 o -2 9 0 0.09 0.82 0.41 o -1 9 0 0.60 1.15 0.43 o 0 9 0 31.71 31.45 0.86 o -5 10 0 43.36 42.46 0.84 o -4 10 0 0.64 0.66 0.47 o -3 10 0 1.86 2.24 0.67 o -2 10 0 51.29 50.31 0.70 o -1 10 0 5.11 5.38 0.64 o 0 10 0 1.72 1.88 0.88 o -5 11 0 0.36 1.38 0.69 o -4 11 0 22.13 21.57 0.53 o -3 11 0 6.16 8.26 0.64 o -2 11 0 6.96 5.97 0.65 o -1 11 0 14.13 13.69 0.46 o -6 12 0 21.00 19.65 0.93 o -5 12 0 2.27 3.38 0.69 o -4 12 0 1.42 0.90 0.75 o 0 0 1 254.48 236.34 1.90 o -1 1 1 1466.03 1486.09 61.58 o 0 1 1 112.83 116.32 1.22 o -2 2 1 1011.55 1119.01 36.56 o -1 2 1 18.51 16.83 0.30 o 0 2 1 4083.70 3807.13 156.85 o -3 3 1 6.22 7.38 0.19 o -2 3 1 531.78 524.93 6.05 o -1 3 1 109.63 109.49 0.92 o 0 3 1 115.45 116.09 1.85 o -4 4 1 1151.15 1170.00 26.27 o -3 4 1 27.19 25.49 0.44 o -2 4 1 69.62 70.24 0.80 o -1 4 1 486.74 494.73 5.01 o 0 4 1 174.73 169.69 4.29 o -5 5 1 31.19 30.17 0.50 o -4 5 1 44.83 45.26 0.62 o -3 5 1 419.42 418.79 4.53 o -2 5 1 5.82 6.17 0.17 o -1 5 1 0.17 0.57 0.31 o 0 5 1 154.60 155.30 2.80 o -6 6 1 15.50 16.10 0.36 o -5 6 1 164.82 163.07 1.49 o -4 6 1 46.34 46.42 0.70 o -3 6 1 7.78 7.66 0.21 o -2 6 1 496.70 498.22 5.20 o -1 6 1 12.36 12.47 0.24 o 0 6 1 20.32 19.82 0.42 o -7 7 1 128.80 124.30 2.70 o -6 7 1 1.83 1.19 0.48 o -5 7 1 0.61 0.71 0.43 o -4 7 1 106.14 106.38 1.35 o -3 7 1 14.54 14.35 0.32 o -2 7 1 37.01 35.88 0.68 o -1 7 1 151.37 147.76 1.23 o 0 7 1 1.06 1.09 0.57 o -8 8 1 0.78 0.40 0.92 o -7 8 1 11.11 11.07 0.62 o -6 8 1 159.33 157.61 1.88 o -5 8 1 3.34 3.50 0.41 o -4 8 1 12.26 12.51 0.28 o -3 8 1 106.80 104.17 1.38 o -2 8 1 4.57 4.24 0.36 o -1 8 1 1.13 1.49 0.55 o 0 8 1 90.49 87.16 2.05 o -9 9 1 0.13 0.88 1.29 o -8 9 1 35.30 34.81 0.69 o -7 9 1 7.54 6.59 0.46 o -6 9 1 16.18 16.47 0.42 o -5 9 1 85.30 83.27 1.55 o -4 9 1 1.12 1.34 0.58 o -3 9 1 0.15 0.98 0.52 o -2 9 1 34.02 34.15 0.48 o -1 9 1 4.50 3.62 0.70 o 0 9 1 13.47 13.05 0.76 o -10 10 1 25.81 27.64 2.06 o -9 10 1 1.30 2.72 0.96 o -8 10 1 4.43 4.99 0.87 o -7 10 1 34.40 33.84 1.11 o -6 10 1 0.07 1.50 0.62 o -5 10 1 3.72 3.72 0.52 o -4 10 1 58.01 58.54 1.23 o -3 10 1 2.95 3.97 0.95 o -2 10 1 6.57 5.44 1.08 o -1 10 1 30.66 30.87 1.14 o 0 10 1 0.17 0.69 1.56 o -10 11 1 4.66 4.46 1.12 o -9 11 1 21.09 21.61 0.85 o -8 11 1 1.02 0.67 1.09 o -7 11 1 0.26 1.52 0.98 o -6 11 1 17.08 15.90 0.59 o -5 11 1 4.03 3.03 0.89 o -4 11 1 9.60 9.34 0.64 o -3 11 1 26.72 26.60 0.69 o -2 11 1 1.16 2.28 1.04 o -1 11 1 0.65 1.42 1.05 o -8 12 1 16.41 16.65 0.87 o -7 12 1 1.37 3.04 0.86 o -6 12 1 3.28 4.89 0.68 o -5 12 1 15.62 15.32 0.62 o -4 12 1 0.35 1.51 1.02 o 0 0 2 1343.50 1235.86 13.98 o -1 1 2 0.89 1.74 0.20 o 0 1 2 979.63 918.93 23.30 o -2 2 2 1240.04 1286.86 31.58 o -1 2 2 39.96 37.64 0.39 o 0 2 2 811.08 850.95 5.23 o -3 3 2 12.99 11.38 0.38 o -2 3 2 31.01 31.19 0.44 o -1 3 2 880.21 932.51 11.68 o 0 3 2 30.43 31.09 0.63 o -4 4 2 236.69 241.05 2.28 o -3 4 2 389.56 394.96 4.00 o -2 4 2 230.51 237.12 1.73 o -1 4 2 2.27 3.21 0.19 o 0 4 2 456.85 461.88 6.08 o -5 5 2 361.89 369.89 8.07 o -4 5 2 8.65 8.08 0.20 o -3 5 2 0.28 0.68 0.33 o -2 5 2 180.56 187.30 1.81 o -1 5 2 3.11 2.98 0.27 o 0 5 2 36.15 36.17 1.04 o -6 6 2 22.60 23.71 0.46 o -5 6 2 13.83 14.43 0.25 o -4 6 2 244.77 245.02 2.72 o -3 6 2 3.04 3.02 0.28 o -2 6 2 104.76 107.01 1.79 o -1 6 2 228.69 226.61 3.51 o 0 6 2 20.59 20.19 0.45 o -7 7 2 0.37 1.35 0.70 o -6 7 2 80.52 80.92 1.04 o -5 7 2 1.05 0.77 0.48 o -4 7 2 23.10 23.18 0.34 o -3 7 2 214.02 213.65 1.97 o -2 7 2 5.19 5.36 0.31 o -1 7 2 1.35 1.43 0.48 o 0 7 2 46.19 45.89 1.61 o -8 8 2 60.43 60.91 1.05 o -7 8 2 1.99 2.28 0.47 o -6 8 2 31.66 33.56 0.54 o -5 8 2 89.76 90.19 1.28 o -4 8 2 7.05 7.74 0.33 o -3 8 2 4.60 4.92 0.41 o -2 8 2 83.79 82.96 1.39 o -1 8 2 0.79 1.60 0.46 o 0 8 2 22.85 22.31 0.55 o -9 9 2 1.19 0.00 1.47 o -8 9 2 9.17 9.81 0.38 o -7 9 2 75.59 75.45 1.12 o -6 9 2 2.80 2.01 0.57 o -5 9 2 0.85 1.61 0.59 o -4 9 2 33.02 32.77 0.79 o -3 9 2 0.76 1.61 0.60 o -2 9 2 13.79 13.05 0.54 o -1 9 2 58.37 57.86 0.89 o 0 9 2 3.42 3.33 1.44 o -10 10 2 6.09 7.89 2.03 o -9 10 2 17.94 16.92 0.80 o -8 10 2 0.03 1.97 0.95 o -7 10 2 5.60 5.97 0.65 o -6 10 2 37.49 37.45 1.27 o -5 10 2 1.14 1.92 0.92 o -4 10 2 14.66 16.53 0.70 o -3 10 2 41.14 42.64 0.89 o -2 10 2 0.02 0.72 1.00 o -1 10 2 2.04 2.87 1.02 o 0 10 2 13.90 14.80 0.82 o -9 11 2 0.84 2.38 1.00 o -8 11 2 11.68 11.04 1.25 o -7 11 2 1.00 1.54 1.04 o -6 11 2 7.48 7.52 0.71 o -5 11 2 34.04 33.79 0.72 o -4 11 2 2.63 2.35 1.07 o -3 11 2 1.32 1.99 1.02 o -2 11 2 7.22 5.95 1.19 o -7 12 2 12.92 12.77 0.61 o -6 12 2 0.26 0.33 1.12 o -5 12 2 2.31 2.78 0.99 o 0 0 3 233.30 208.17 6.05 o -1 1 3 0.69 1.45 0.28 o 0 1 3 14.47 13.86 0.28 o -2 2 3 738.94 780.70 5.25 o -1 2 3 725.75 729.65 8.50 o 0 2 3 125.22 128.52 1.61 o -3 3 3 639.76 649.72 9.16 o -2 3 3 6.21 5.89 0.25 o -1 3 3 8.08 9.52 0.17 o 0 3 3 308.59 314.18 3.80 o -4 4 3 34.38 37.79 0.82 o -3 4 3 15.48 16.89 0.31 o -2 4 3 137.60 141.26 1.78 o -1 4 3 0.84 0.62 0.33 o 0 4 3 259.76 266.53 2.53 o -5 5 3 7.06 8.94 0.30 o -4 5 3 176.01 177.79 2.28 o -3 5 3 5.21 5.21 0.26 o -2 5 3 19.32 20.57 0.30 o -1 5 3 323.28 324.65 3.46 o 0 5 3 8.11 7.64 0.46 o -6 6 3 66.64 65.08 1.24 o -5 6 3 0.60 0.85 0.44 o -4 6 3 121.55 124.90 1.49 o -3 6 3 192.47 197.18 2.93 o -2 6 3 9.51 10.09 0.28 o -1 6 3 10.29 10.06 0.26 o 0 6 3 60.27 59.85 1.12 o -7 7 3 0.96 1.31 0.84 o -6 7 3 12.34 12.57 0.31 o -5 7 3 169.25 169.12 2.39 o -4 7 3 4.36 3.87 0.42 o -3 7 3 7.65 7.48 0.46 o -2 7 3 63.02 62.92 1.05 o -1 7 3 1.19 1.74 0.51 o 0 7 3 11.30 11.91 0.45 o -8 8 3 25.05 26.42 1.24 o -7 8 3 48.42 49.56 1.00 o -6 8 3 0.79 1.23 0.50 o -5 8 3 9.88 10.29 0.41 o -4 8 3 43.71 45.09 0.81 o -3 8 3 0.04 1.24 0.54 o -2 8 3 39.22 37.95 0.54 o -1 8 3 75.88 75.16 1.48 o 0 8 3 0.05 0.75 0.95 o -9 9 3 38.85 39.20 2.59 o -8 9 3 2.01 3.12 0.78 o -7 9 3 4.65 5.19 0.49 o -6 9 3 29.89 30.18 0.46 o -5 9 3 0.36 1.06 0.62 o -4 9 3 8.94 9.61 0.40 o -3 9 3 69.20 68.65 1.55 o -2 9 3 5.26 5.81 0.54 o -1 9 3 5.67 4.19 1.04 o 0 9 3 12.99 14.22 0.79 o -10 10 3 0.27 0.86 1.49 o -9 10 3 4.82 4.02 0.97 o -8 10 3 15.82 15.79 0.64 o -7 10 3 0.69 1.86 0.98 o -6 10 3 16.10 16.31 1.08 o -5 10 3 33.73 35.22 1.19 o -4 10 3 0.19 1.31 0.99 o -3 10 3 5.61 6.18 1.05 o -2 10 3 13.25 14.21 0.58 o -1 10 3 0.01 1.38 0.95 o 0 10 3 6.75 5.81 1.00 o -9 11 3 0.08 0.22 1.05 o -8 11 3 4.26 5.31 1.05 o -7 11 3 25.98 25.07 0.98 o -6 11 3 2.92 1.27 1.18 o -5 11 3 3.58 3.32 1.06 o -4 11 3 9.27 10.11 0.83 o -3 11 3 0.01 2.03 0.94 o -2 11 3 3.18 4.56 0.87 o 0 0 4 447.57 421.26 10.86 o -1 1 4 521.06 498.94 4.61 o 0 1 4 3.92 4.06 0.45 o -2 2 4 0.03 0.32 0.44 o -1 2 4 38.68 39.79 0.71 o 0 2 4 27.71 27.07 0.47 o -3 3 4 43.45 44.38 0.84 o -2 3 4 284.93 283.21 2.09 o -1 3 4 22.12 22.08 0.30 o 0 3 4 20.86 21.65 0.54 o -4 4 4 32.61 31.76 0.61 o -3 4 4 2.39 2.73 0.33 o -2 4 4 180.79 185.58 1.27 o -1 4 4 258.60 258.52 2.20 o 0 4 4 0.08 0.62 0.56 o -5 5 4 13.37 12.42 0.41 o -4 5 4 18.19 19.21 0.29 o -3 5 4 224.39 224.86 2.20 o -2 5 4 1.17 1.17 0.39 o -1 5 4 32.82 31.58 0.56 o 0 5 4 101.22 101.49 2.00 o -6 6 4 54.03 57.11 0.94 o -5 6 4 98.65 99.83 1.09 o -4 6 4 0.16 1.21 0.47 o -3 6 4 23.49 23.66 0.35 o -2 6 4 28.45 28.27 0.46 o -1 6 4 4.91 4.96 0.43 o 0 6 4 49.75 50.19 0.83 o -7 7 4 72.06 73.55 1.30 o -6 7 4 0.73 0.83 0.56 o -5 7 4 22.04 22.96 0.39 o -4 7 4 65.40 64.32 0.97 o -3 7 4 6.47 7.59 0.45 o -2 7 4 8.61 8.55 0.34 o -1 7 4 82.39 82.49 1.27 o 0 7 4 4.33 4.42 0.63 o -8 8 4 0.74 1.98 1.38 o -7 8 4 9.67 9.52 0.44 o -6 8 4 18.20 17.50 0.39 o -5 8 4 0.05 0.72 0.59 o -4 8 4 31.48 31.48 0.47 o -3 8 4 58.68 57.60 0.71 o -2 8 4 1.33 1.36 0.65 o -1 8 4 15.05 14.20 0.38 o 0 8 4 13.11 13.84 1.52 o -9 9 4 7.64 6.92 0.92 o -8 9 4 19.45 19.44 0.63 o -7 9 4 0.93 2.58 0.94 o -6 9 4 6.16 5.61 0.62 o -5 9 4 46.19 46.84 1.65 o -4 9 4 3.25 3.87 0.83 o -3 9 4 13.53 12.82 0.54 o -2 9 4 20.90 20.60 0.64 o -1 9 4 0.52 0.79 1.01 o 0 9 4 2.61 3.29 1.46 o -9 10 4 0.75 1.28 1.06 o -8 10 4 9.34 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0.55 o -7 7 5 24.54 24.47 0.60 o -6 7 5 38.46 37.94 0.53 o -5 7 5 4.19 4.01 0.52 o -4 7 5 10.44 10.48 0.39 o -3 7 5 47.96 49.58 0.65 o -2 7 5 0.83 0.70 0.62 o -1 7 5 29.13 27.37 0.53 o 0 7 5 33.48 33.12 1.08 o -8 8 5 8.78 10.01 2.36 o -7 8 5 0.09 1.40 0.88 o -6 8 5 13.72 13.82 0.56 o -5 8 5 30.09 29.37 0.60 o -4 8 5 3.56 4.09 0.62 o -3 8 5 20.24 19.69 0.43 o -2 8 5 12.61 12.29 0.55 o -1 8 5 0.58 2.41 0.93 o 0 8 5 7.15 5.31 1.61 o -9 9 5 0.12 0.13 1.58 o -8 9 5 5.19 6.79 0.82 o -7 9 5 17.44 18.08 0.64 o -6 9 5 0.87 1.17 1.07 o -5 9 5 18.13 18.47 0.71 o -4 9 5 22.04 22.69 0.74 o -3 9 5 0.65 2.19 0.98 o -2 9 5 2.84 2.50 0.88 o -1 9 5 12.35 14.80 0.57 o 0 9 5 1.63 3.67 1.61 o -8 10 5 1.60 0.89 1.15 o -7 10 5 6.78 7.49 0.80 o -6 10 5 6.99 6.96 0.78 o -5 10 5 0.01 1.11 1.01 o -4 10 5 5.34 6.49 0.88 o -3 10 5 10.05 11.88 1.15 o -2 10 5 2.06 0.71 1.10 o 0 0 6 30.50 32.15 1.07 o -1 1 6 9.96 10.37 0.37 o 0 1 6 60.05 57.25 1.01 o -2 2 6 20.83 21.22 0.49 o -1 2 6 75.11 75.70 0.87 o 0 2 6 15.51 14.86 0.42 o -3 3 6 50.36 51.24 0.83 o -2 3 6 3.28 3.18 0.40 o -1 3 6 70.85 66.82 0.85 o 0 3 6 73.35 69.67 1.32 o -4 4 6 8.71 8.84 0.43 o -3 4 6 41.50 40.66 0.62 o -2 4 6 25.37 24.91 0.39 o -1 4 6 3.76 3.85 0.43 o 0 4 6 14.29 13.28 0.47 o -5 5 6 45.54 44.88 1.03 o -4 5 6 45.20 45.50 0.60 o -3 5 6 3.57 3.42 0.53 o -2 5 6 20.60 20.06 0.40 o -1 5 6 30.59 31.33 0.78 o 0 5 6 0.09 1.75 0.81 o -6 6 6 14.60 14.73 0.86 o -5 6 6 0.21 1.06 0.63 o -4 6 6 10.84 10.58 0.36 o -3 6 6 28.38 27.96 0.44 o -2 6 6 5.57 5.29 0.46 o -1 6 6 33.08 31.44 0.47 o 0 6 6 16.65 15.81 0.58 o -7 7 6 0.25 1.64 1.34 o -6 7 6 11.47 11.65 0.60 o -5 7 6 15.53 16.50 0.62 o -4 7 6 0.01 0.74 0.65 o -3 7 6 31.63 30.57 0.46 o -2 7 6 30.35 30.74 0.70 o -1 7 6 0.24 0.09 1.01 o 0 7 6 5.37 4.79 0.90 o -8 8 6 4.46 3.35 1.53 o -7 8 6 12.27 13.33 0.93 o -6 8 6 2.83 4.20 0.83 o -5 8 6 14.71 16.01 0.58 o -4 8 6 11.90 11.98 0.81 o -3 8 6 0.02 0.57 1.00 o -2 8 6 4.90 3.40 1.10 o -1 8 6 7.79 8.07 0.71 o 0 8 6 1.95 3.33 1.46 o -8 9 6 0.28 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