#------------------------------------------------------------------------------ #$Date: 2020-01-18 07:17:41 +0200 (Sat, 18 Jan 2020) $ #$Revision: 246999 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243251.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_2243251 _cell_angle_alpha 90.000 _cell_angle_beta 104.683 _cell_angle_gamma 90.000 _cell_length_a 15.5162 _cell_length_b 6.8288 _cell_length_c 24.5631 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.6600 _cod_data_source_file tx20161_CHCl3sup4.hkl _cod_data_source_block 1_CHCl3 _shelx_title ' KJF176_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 -10 0 455.11 490.85 81.56 o 1 -10 0 228.46 339.22 45.63 o 2 -10 0 1.74 78.32 34.56 o 3 -10 0 153.85 271.75 37.44 o 4 -10 0 119.60 118.91 36.36 o 5 -10 0 166.85 215.64 37.88 o 1 -9 0 94.04 110.63 28.40 o 2 -9 0 100.43 98.35 31.02 o 3 -9 0 101.62 153.73 31.88 o 4 -9 0 472.88 493.00 34.09 o 5 -9 0 404.78 424.22 33.42 o 6 -9 0 341.51 353.35 33.19 o 7 -9 0 33.68 95.32 31.09 o 8 -9 0 41.13 116.44 35.33 o 9 -9 0 614.36 650.83 45.30 o 10 -9 0 1079.22 1096.64 63.65 o 11 -9 0 904.09 875.57 50.90 o 0 -8 0 10791.31 10833.32 323.57 o 1 -8 0 1446.07 1532.17 40.38 o 2 -8 0 122.34 107.85 18.00 o 3 -8 0 1473.19 1541.11 52.23 o 4 -8 0 1532.43 1627.93 54.36 o 5 -8 0 1001.59 1030.29 47.08 o 6 -8 0 1341.02 1366.98 52.70 o 7 -8 0 848.51 840.83 44.56 o 8 -8 0 1012.65 1002.47 48.49 o 9 -8 0 587.87 579.53 39.45 o 10 -8 0 292.60 349.84 37.25 o 11 -8 0 408.81 464.18 53.32 o 12 -8 0 445.62 495.35 47.09 o 13 -8 0 509.90 628.25 61.67 o 14 -8 0 97.03 166.31 42.28 o 1 -7 0 1382.02 1466.60 36.02 o 2 -7 0 1021.93 1020.73 30.99 o 3 -7 0 134.98 136.04 15.57 o 4 -7 0 778.02 771.33 32.69 o 5 -7 0 1603.07 1550.78 48.96 o 6 -7 0 920.28 1029.18 38.49 o 7 -7 0 824.18 830.01 35.22 o 8 -7 0 1434.75 1376.57 48.02 o 9 -7 0 893.29 913.72 46.52 o 10 -7 0 354.37 342.54 31.14 o 11 -7 0 910.00 1011.67 46.72 o 12 -7 0 194.51 212.90 30.04 o 13 -7 0 589.76 586.75 39.90 o 14 -7 0 680.44 708.52 43.07 o 15 -7 0 2681.82 2757.61 105.25 o 16 -7 0 152.33 193.66 47.61 o 0 -6 0 139.60 143.99 17.45 o 1 -6 0 3122.24 3006.17 61.11 o 2 -6 0 1361.82 1387.93 30.40 o 3 -6 0 1614.27 1631.16 34.17 o 4 -6 0 1909.15 1940.43 42.04 o 5 -6 0 2227.85 2246.79 48.22 o 6 -6 0 6814.56 6873.63 154.61 o 7 -6 0 2440.36 2471.53 65.28 o 8 -6 0 3581.04 3446.08 75.71 o 9 -6 0 2057.25 1944.39 52.42 o 10 -6 0 1535.88 1498.31 49.31 o 11 -6 0 4946.56 4894.41 114.28 o 12 -6 0 239.63 255.43 27.36 o 13 -6 0 1449.18 1465.85 60.65 o 14 -6 0 618.04 621.04 40.75 o 15 -6 0 883.16 866.33 49.29 o 16 -6 0 95.12 155.15 44.11 o 17 -6 0 931.30 919.02 58.23 o 18 -6 0 98.41 61.22 48.98 o 1 -5 0 1812.91 1771.95 35.20 o 2 -5 0 2416.54 2419.86 42.54 o 3 -5 0 887.47 841.44 21.42 o 4 -5 0 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543.66 o 6 -2 0 30613.68 31441.16 612.04 o 7 -2 0 5007.27 4885.89 90.45 o 8 -2 0 105.78 101.67 8.98 o 9 -2 0 2276.81 2129.59 41.58 o 10 -2 0 1668.78 1784.72 39.17 o 11 -2 0 32170.69 31863.36 618.16 o 12 -2 0 911.74 922.50 27.20 o 13 -2 0 8509.90 8210.54 181.75 o 14 -2 0 376.25 349.46 27.05 o 15 -2 0 1232.47 1174.97 50.17 o 16 -2 0 2855.71 2843.31 92.45 o 17 -2 0 436.38 461.81 39.73 o 18 -2 0 2735.21 2667.35 95.02 o 19 -2 0 227.19 252.72 41.97 o 20 -2 0 788.95 710.34 51.02 o 21 -2 0 209.80 281.86 46.97 o 22 -2 0 905.91 1014.02 104.57 o 1 -1 0 313.50 342.10 8.30 o 2 -1 0 10392.95 10707.35 188.67 o 3 -1 0 8902.14 9044.99 178.61 o 4 -1 0 8235.53 8428.69 154.21 o 5 -1 0 7089.64 7324.31 131.38 o 6 -1 0 3141.44 3120.83 58.83 o 7 -1 0 3443.00 3009.57 61.01 o 8 -1 0 828.99 813.09 18.36 o 9 -1 0 5093.89 5014.86 95.02 o 10 -1 0 608.74 732.39 23.02 o 11 -1 0 187.03 192.45 12.85 o 12 -1 0 660.34 710.70 26.03 o 13 -1 0 6761.47 6809.34 151.96 o 14 -1 0 305.80 241.42 21.79 o 15 -1 0 2162.26 2156.29 66.40 o 16 -1 0 711.98 803.16 39.70 o 17 -1 0 76.36 90.52 34.44 o 18 -1 0 2505.64 2491.56 85.35 o 19 -1 0 914.01 929.06 54.69 o 20 -1 0 804.57 878.80 59.94 o 21 -1 0 356.14 412.06 48.03 o 22 -1 0 2050.27 2174.62 161.43 o 1 0 0 512.21 380.59 22.65 o 2 0 0 3167.74 3084.32 103.76 o 3 0 0 204.61 270.87 8.82 o 4 0 0 7153.17 7158.17 131.48 o 5 0 0 46958.45 46413.17 896.28 o 6 0 0 22.29 44.19 7.05 o 7 0 0 32477.68 33927.43 694.44 o 8 0 0 296.21 325.77 12.81 o 9 0 0 26303.35 26905.46 520.33 o 10 0 0 8.38 28.65 11.04 o 11 0 0 20746.28 21208.60 390.34 o 12 0 0 1026.10 1060.42 28.59 o 13 0 0 2389.54 2352.96 53.77 o 14 0 0 4958.74 4990.80 103.54 o 15 0 0 133.27 140.19 25.88 o 16 0 0 16007.47 16168.79 389.60 o 17 0 0 108.50 147.75 29.94 o 18 0 0 196.18 202.51 32.71 o 19 0 0 88.50 75.11 33.63 o 20 0 0 1512.95 1586.14 76.48 o 21 0 0 3.09 3.41 49.60 o 22 0 0 2.22 76.98 59.12 o 2 1 0 7901.94 8357.39 231.01 o 3 1 0 9219.61 9417.75 178.55 o 4 1 0 8156.43 8356.94 162.66 o 5 1 0 6742.32 6888.89 147.24 o 7 1 0 4616.11 4011.43 113.87 o 9 1 0 5196.19 5086.16 100.61 o 10 1 0 739.19 869.98 23.85 o 11 1 0 176.60 170.26 13.36 o 12 1 0 679.31 645.90 24.50 o 13 1 0 6541.14 6520.99 141.79 o 14 1 0 310.23 247.66 21.32 o 15 1 0 2112.84 2098.12 57.18 o 16 1 0 695.23 709.83 34.99 o 17 1 0 81.15 119.90 27.62 o 18 1 0 2229.44 2182.24 77.19 o 19 1 0 822.24 843.42 50.28 o 20 1 0 752.61 753.82 51.16 o 21 1 0 427.51 474.99 52.89 o 22 1 0 1927.69 2032.95 104.63 o 0 2 0 29399.78 27606.22 764.89 o 1 2 0 22886.88 23458.83 537.75 o 2 2 0 3375.29 3345.15 85.80 o 3 2 0 10842.08 10596.84 221.65 o 4 2 0 25761.81 26362.20 559.68 o 5 2 0 32130.43 31555.05 595.32 o 6 2 0 34676.46 35656.38 645.74 o 7 2 0 4938.27 4769.59 95.53 o 8 2 0 125.40 119.24 10.58 o 9 2 0 1824.55 1661.82 44.60 o 10 2 0 1620.71 1667.30 39.70 o 11 2 0 32227.17 32043.36 618.66 o 12 2 0 761.97 776.75 27.89 o 13 2 0 8024.79 7878.36 170.45 o 14 2 0 340.28 329.53 25.24 o 15 2 0 1292.09 1234.47 51.10 o 16 2 0 2757.55 2766.72 83.77 o 17 2 0 297.85 311.28 32.60 o 18 2 0 2875.09 2774.32 86.83 o 19 2 0 245.73 228.83 37.47 o 20 2 0 760.45 646.69 56.38 o 21 2 0 313.96 383.78 53.48 o 22 2 0 972.84 954.45 66.39 o 1 3 0 5064.25 4964.36 113.43 o 2 3 0 12196.48 11437.46 224.60 o 4 3 0 19982.03 20793.47 484.91 o 5 3 0 13610.96 14081.90 300.04 o 6 3 0 3215.79 3119.50 70.73 o 7 3 0 5553.37 5390.24 103.44 o 8 3 0 661.42 618.99 20.68 o 9 3 0 19530.55 19541.47 422.85 o 10 3 0 615.15 642.76 28.73 o 11 3 0 8415.56 8574.85 193.74 o 12 3 0 2945.66 2851.09 69.08 o 13 3 0 531.34 524.29 26.50 o 14 3 0 555.17 582.95 33.07 o 15 3 0 3384.61 3392.92 96.56 o 16 3 0 1300.06 1304.21 55.65 o 17 3 0 386.32 412.68 36.46 o 18 3 0 4894.30 5013.33 138.06 o 19 3 0 85.57 56.66 47.17 o 20 3 0 1371.31 1381.24 84.69 o 21 3 0 113.45 108.04 53.20 o 0 4 0 27328.33 25783.52 805.85 o 1 4 0 7469.62 7288.71 143.43 o 2 4 0 8674.32 8662.16 190.08 o 3 4 0 4738.90 4634.37 113.97 o 4 4 0 14007.24 14371.50 309.82 o 5 4 0 10756.62 10542.26 218.65 o 6 4 0 3957.01 3869.78 81.71 o 7 4 0 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114.82 125.46 45.71 o 0 8 0 10699.80 11152.15 381.00 o 1 8 0 1256.95 1336.75 59.52 o 2 8 0 204.48 188.94 31.22 o 3 8 0 1503.90 1536.52 60.75 o 4 8 0 1661.63 1654.85 63.53 o 5 8 0 857.87 919.40 48.21 o 6 8 0 1165.07 1093.65 52.47 o 7 8 0 1159.04 1141.18 48.42 o 8 8 0 900.47 857.60 40.49 o 9 8 0 586.26 552.83 34.45 o 10 8 0 442.74 431.42 39.87 o 11 8 0 367.55 412.42 42.81 o 12 8 0 502.74 520.65 49.08 o 13 8 0 596.31 621.47 51.66 o 14 8 0 37.56 39.32 45.63 o 1 9 0 135.58 132.30 36.31 o 2 9 0 41.74 33.18 39.73 o 3 9 0 81.48 86.45 40.61 o 4 9 0 477.17 483.00 53.40 o 5 9 0 425.29 377.60 44.25 o 6 9 0 351.09 317.38 44.81 o 7 9 0 75.13 5.43 36.93 o 8 9 0 61.59 38.34 37.54 o 9 9 0 671.80 677.81 46.58 o 10 9 0 1036.06 915.06 66.08 o 11 9 0 927.18 801.06 64.62 o 0 10 0 297.75 285.05 82.35 o 1 10 0 227.91 255.83 57.32 o 2 10 0 1.34 -55.19 58.56 o 3 10 0 150.37 103.33 68.12 o 4 10 0 186.97 104.77 54.69 o 5 10 0 175.47 130.08 56.33 o -5 -10 1 544.34 658.83 55.88 o -4 -10 1 83.32 121.85 36.88 o -3 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