#------------------------------------------------------------------------------ #$Date: 2018-07-20 10:04:38 +0300 (Fri, 20 Jul 2018) $ #$Revision: 209165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242568.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_2242568 _cell_angle_alpha 90.000 _cell_angle_beta 93.245 _cell_angle_gamma 90.000 _cell_length_a 5.0531 _cell_length_b 11.4478 _cell_length_c 13.2945 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file sj5558Isup2.hkl _cod_data_source_block I _shelx_title ' VS6 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 5319.75 5533.08 67.04 o 4 0 0 5132.55 5116.30 73.98 o 6 0 0 1467.74 1486.12 38.69 o 1 1 0 1436.90 1647.17 125.57 o 2 1 0 3371.55 3349.24 31.96 o 3 1 0 12745.55 12754.31 99.91 o 4 1 0 865.26 869.14 10.87 o 5 1 0 33.43 35.63 3.02 o 6 1 0 62.03 78.40 9.42 o 1 2 0 9199.71 9748.36 206.77 o 2 2 0 746.31 747.08 7.93 o 3 2 0 346.59 339.16 5.01 o 4 2 0 3794.40 3770.73 39.97 o 5 2 0 1863.82 1874.84 26.23 o 6 2 0 1605.81 1588.78 41.68 o 1 3 0 6547.69 6865.81 72.94 o 2 3 0 21400.38 21468.62 400.94 o 3 3 0 2809.10 2785.25 24.82 o 4 3 0 3300.04 3261.23 35.31 o 5 3 0 61.89 54.42 5.24 o 6 3 0 1535.19 1603.33 42.72 o 0 4 0 381.22 397.21 15.69 o 1 4 0 11975.00 11677.11 143.12 o 2 4 0 1950.26 2178.17 26.59 o 3 4 0 1147.70 1155.52 13.19 o 4 4 0 146.36 145.05 6.17 o 5 4 0 4511.64 4558.13 87.61 o 1 5 0 140.69 186.56 5.53 o 2 5 0 17278.22 17110.49 180.71 o 3 5 0 725.85 809.45 13.68 o 4 5 0 3866.16 3953.59 115.67 o 5 5 0 3.22 7.18 4.44 o 0 6 0 16417.83 17127.30 590.66 o 1 6 0 11880.74 11647.63 154.11 o 2 6 0 1208.85 1238.68 19.05 o 3 6 0 639.47 640.61 13.86 o 4 6 0 785.28 805.27 16.38 o 5 6 0 3059.13 3015.88 64.44 o 1 7 0 2082.45 2043.83 30.41 o 2 7 0 4470.33 4515.19 59.72 o 3 7 0 3470.20 3565.40 55.92 o 4 7 0 594.90 631.26 16.84 o 5 7 0 22.85 44.70 17.91 o 0 8 0 12939.83 12700.44 229.25 o 1 8 0 740.25 722.39 15.99 o 2 8 0 1851.27 1823.44 32.28 o 3 8 0 164.27 169.19 7.88 o 4 8 0 2753.78 2753.78 66.11 o 5 8 0 573.55 616.63 23.52 o 1 9 0 4622.88 4606.79 69.01 o 2 9 0 21.31 22.70 3.52 o 3 9 0 5909.38 5963.76 89.52 o 4 9 0 13.44 13.11 3.42 o 0 10 0 8411.56 8536.75 212.26 o 1 10 0 290.41 302.51 13.52 o 2 10 0 967.42 1005.95 22.45 o 3 10 0 1.99 2.35 2.13 o 4 10 0 2056.54 2086.30 40.56 o 1 11 0 1196.85 1195.91 32.26 o 2 11 0 2978.40 2919.15 49.87 o 3 11 0 1942.16 1924.45 37.67 o 0 12 0 1327.42 1301.32 49.03 o 1 12 0 2791.39 2854.57 61.76 o 2 12 0 87.24 81.89 9.24 o 3 12 0 281.51 255.87 11.70 o 1 13 0 205.26 194.23 12.67 o 2 13 0 2656.18 2680.78 61.04 o 0 14 0 660.51 616.42 33.21 o -5 0 1 5827.71 5804.93 86.18 o -3 0 1 31.16 36.32 2.74 o -1 0 1 16889.77 17938.55 443.28 o 1 0 1 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10.25 10.85 3.23 o 2 9 1 6338.48 6308.23 92.55 o 3 9 1 45.03 42.65 5.23 o 4 9 1 87.70 106.88 10.37 o -4 10 1 121.41 117.06 8.99 o -3 10 1 183.00 194.28 9.28 o -2 10 1 430.55 427.52 13.24 o -1 10 1 6511.24 6538.32 118.54 o 0 10 1 790.84 789.80 23.41 o 1 10 1 1437.99 1448.91 27.93 o 2 10 1 22.79 27.85 6.18 o 3 10 1 2845.14 2825.70 49.07 o 4 10 1 399.41 416.34 18.96 o -3 11 1 1669.96 1689.21 34.29 o -2 11 1 3302.86 3196.93 66.94 o -1 11 1 65.90 80.02 8.86 o 0 11 1 927.43 921.04 28.67 o 1 11 1 2161.38 2204.78 49.51 o 2 11 1 3045.19 3006.43 51.16 o 3 11 1 1310.31 1265.53 28.26 o -3 12 1 11.22 11.80 3.63 o -2 12 1 1093.01 1109.11 34.49 o -1 12 1 485.35 480.07 19.17 o 0 12 1 2649.23 2660.93 58.08 o 1 12 1 223.33 233.79 13.15 o 2 12 1 10.03 13.17 4.58 o 3 12 1 438.60 459.81 15.84 o -2 13 1 81.77 79.56 9.78 o -1 13 1 266.55 271.03 14.77 o 0 13 1 80.14 68.90 10.64 o 1 13 1 3236.26 3153.57 71.48 o 2 13 1 160.22 184.55 13.26 o 0 14 1 2342.89 2241.14 91.58 o -6 0 2 3885.36 4027.15 56.78 o -4 0 2 262.65 289.59 7.31 o -2 0 2 17500.88 17118.27 227.13 o 0 0 2 19490.12 20371.26 377.02 o 2 0 2 7700.15 8003.10 96.02 o 4 0 2 13485.88 13851.64 165.72 o 6 0 2 93.70 96.37 10.50 o -6 1 2 13.06 15.98 2.42 o -5 1 2 2252.48 2191.24 25.33 o -4 1 2 1341.08 1338.26 14.91 o -3 1 2 14808.88 14676.70 121.52 o -2 1 2 533.48 538.73 8.15 o -1 1 2 4076.87 4140.83 37.95 o 0 1 2 527.70 584.47 27.76 o 1 1 2 29178.21 29522.32 696.61 o 2 1 2 2531.52 2647.63 23.43 o 3 1 2 1413.76 1452.40 13.98 o 4 1 2 24.50 27.28 2.17 o 5 1 2 1721.89 1747.24 28.31 o 6 1 2 1001.40 992.63 29.69 o -6 2 2 2083.87 2086.77 30.64 o -5 2 2 1585.13 1652.05 34.02 o -4 2 2 71.14 78.29 3.61 o -3 2 2 1111.42 1085.62 11.31 o -2 2 2 6621.54 6454.25 54.46 o -1 2 2 16064.80 16792.18 150.68 o 0 2 2 5315.53 5378.95 66.22 o 1 2 2 52.68 63.84 2.77 o 2 2 2 7531.38 7728.60 61.52 o 3 2 2 6086.23 6168.07 48.24 o 4 2 2 10162.22 10266.48 109.62 o 5 2 2 192.46 209.07 9.10 o 6 2 2 159.80 165.49 11.50 o -6 3 2 125.13 135.92 9.55 o -5 3 2 937.45 969.20 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