#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:04:03 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/03/2240323.hkl $ #------------------------------------------------------------------------------ # # 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_2240323 _cell_angle_alpha 100.280 _cell_angle_beta 90.461 _cell_angle_gamma 100.884 _cell_length_a 6.6505 _cell_length_b 9.3580 _cell_length_c 11.0060 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file lh57433sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' proc1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -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 1 0 0 104.43 93.95 5.70 o 2 0 0 71.11 62.40 4.92 o 3 0 0 936.79 923.60 17.89 o 4 0 0 1629.07 1550.23 23.46 o 5 0 0 713.37 731.15 17.50 o 6 0 0 354.66 351.83 13.37 o 7 0 0 132.91 127.50 13.61 o 8 0 0 75.14 77.58 11.24 o -8 1 0 172.43 155.84 12.97 o -7 1 0 232.73 234.21 11.68 o -6 1 0 1.91 2.22 7.11 o -5 1 0 80.51 78.25 7.67 o -4 1 0 333.07 346.73 11.94 o -3 1 0 2984.21 2953.84 39.70 o -2 1 0 3084.41 3007.66 40.60 o -1 1 0 1240.42 1219.07 23.47 o 0 1 0 1.06 1.57 2.73 o 1 1 0 4369.45 4316.03 117.86 o 2 1 0 7016.26 7038.15 73.35 o 3 1 0 1317.73 1265.19 24.73 o 4 1 0 52.10 40.17 6.14 o 5 1 0 37.47 46.12 7.16 o 6 1 0 59.99 64.59 9.98 o 7 1 0 543.83 485.40 32.55 o 8 1 0 312.68 299.19 20.63 o -8 2 0 103.68 123.96 11.86 o -7 2 0 154.17 147.15 11.69 o -6 2 0 59.95 64.54 8.90 o -5 2 0 314.86 315.40 11.94 o -4 2 0 131.42 128.39 7.71 o -3 2 0 1.52 1.03 4.64 o -2 2 0 148.00 146.64 7.44 o -1 2 0 5930.03 6127.82 70.68 o 0 2 0 195.04 205.24 9.48 o 1 2 0 138.21 130.27 8.03 o 2 2 0 491.55 556.53 14.10 o 3 2 0 56.40 86.06 8.99 o 4 2 0 879.06 900.00 26.22 o 5 2 0 689.53 637.10 121.23 o 6 2 0 308.94 255.17 31.01 o 7 2 0 18.05 15.30 10.77 o 8 2 0 87.76 87.91 18.70 o -8 3 0 260.24 259.23 16.60 o -7 3 0 147.40 146.10 9.60 o -6 3 0 1114.81 1104.51 27.89 o -5 3 0 131.16 129.30 8.12 o -4 3 0 920.92 924.11 19.40 o -3 3 0 1193.16 1182.50 24.86 o -2 3 0 593.01 584.75 15.52 o -1 3 0 7.64 13.38 3.94 o 0 3 0 634.25 626.76 17.79 o 1 3 0 2138.30 2204.75 54.27 o 2 3 0 365.61 315.12 14.31 o 3 3 0 316.46 316.17 10.31 o 4 3 0 0.27 2.43 6.43 o 5 3 0 311.55 289.28 12.31 o 6 3 0 249.92 236.31 15.67 o 7 3 0 184.85 186.97 13.86 o -8 4 0 1.28 0.38 10.45 o -7 4 0 189.16 216.24 14.13 o -6 4 0 963.52 997.92 26.71 o -5 4 0 739.27 768.14 20.58 o -4 4 0 16.39 19.28 7.87 o -3 4 0 636.27 671.75 15.93 o -2 4 0 1117.81 1079.23 23.53 o -1 4 0 3713.23 3707.80 120.71 o 0 4 0 815.53 810.78 27.45 o 1 4 0 78.88 94.35 7.90 o 2 4 0 535.40 545.55 14.73 o 3 4 0 434.72 416.73 15.76 o 4 4 0 784.25 801.40 22.22 o 5 4 0 549.88 550.31 21.20 o 6 4 0 83.78 78.41 12.53 o 7 4 0 76.45 76.02 17.69 o -8 5 0 244.60 255.00 16.67 o -7 5 0 0.46 -1.80 9.22 o -6 5 0 186.86 189.35 10.76 o -5 5 0 924.57 919.62 31.99 o -4 5 0 933.61 927.22 20.81 o -3 5 0 4770.48 4976.33 51.59 o -2 5 0 57.16 68.41 8.02 o -1 5 0 347.51 362.26 13.28 o 0 5 0 1268.62 1247.47 37.21 o 1 5 0 1453.01 1422.62 52.01 o 2 5 0 526.18 532.48 15.87 o 3 5 0 111.11 114.39 7.85 o 4 5 0 138.28 142.64 10.49 o 5 5 0 7.60 11.02 8.54 o 6 5 0 450.51 435.18 18.52 o -8 6 0 35.60 46.92 10.43 o -7 6 0 300.09 310.56 13.50 o -6 6 0 452.34 459.41 20.14 o -5 6 0 1.95 1.09 6.75 o -4 6 0 1.25 0.89 6.90 o -3 6 0 590.42 607.34 17.11 o -2 6 0 1078.84 1107.94 27.04 o -1 6 0 1205.59 1222.27 23.82 o 0 6 0 76.62 82.35 7.14 o 1 6 0 33.49 37.08 7.08 o 2 6 0 303.26 314.12 12.46 o 3 6 0 397.55 427.91 17.14 o 4 6 0 379.76 402.38 17.25 o 5 6 0 65.13 69.70 9.10 o 6 6 0 1.75 -1.81 13.08 o -7 7 0 127.57 127.18 10.43 o -6 7 0 110.24 105.71 10.67 o -5 7 0 138.62 145.48 10.27 o -4 7 0 621.07 634.02 19.04 o -3 7 0 9.35 6.47 6.33 o -2 7 0 28.52 30.68 6.57 o -1 7 0 895.53 975.47 25.87 o 0 7 0 640.69 660.76 34.47 o 1 7 0 487.21 513.46 40.04 o 2 7 0 30.16 30.50 6.92 o 3 7 0 15.82 15.26 7.76 o 4 7 0 520.45 552.41 26.08 o 5 7 0 80.68 89.97 10.09 o -7 8 0 41.55 48.58 12.99 o -6 8 0 17.89 18.82 10.40 o -5 8 0 0.02 -2.40 7.50 o -4 8 0 184.53 176.67 9.67 o -3 8 0 268.01 276.22 12.89 o -2 8 0 603.71 623.61 25.13 o -1 8 0 849.79 912.21 53.75 o 0 8 0 368.77 388.80 27.24 o 1 8 0 542.38 580.04 65.77 o 2 8 0 816.85 873.97 64.72 o 3 8 0 149.46 157.87 19.27 o 4 8 0 1.19 -4.24 10.74 o 5 8 0 2.93 -12.23 22.72 o -6 9 0 3.64 0.94 10.13 o -5 9 0 343.61 325.35 18.80 o -4 9 0 170.53 184.16 11.49 o -3 9 0 4.79 4.01 7.91 o -2 9 0 75.49 69.18 8.17 o -1 9 0 646.51 659.02 55.00 o 0 9 0 358.95 386.91 38.55 o 1 9 0 54.06 62.08 9.37 o 2 9 0 143.14 158.74 14.39 o 3 9 0 929.54 1132.91 106.52 o 4 9 0 27.63 38.01 12.06 o -6 10 0 10.05 11.76 10.19 o -5 10 0 3.35 1.12 9.71 o -4 10 0 140.23 131.98 10.82 o -3 10 0 216.55 226.15 17.78 o -2 10 0 158.82 149.84 21.86 o -1 10 0 1.90 0.10 8.33 o 0 10 0 52.46 47.81 11.16 o 1 10 0 148.80 165.52 12.22 o 2 10 0 21.06 19.08 12.56 o 3 10 0 280.59 287.22 41.81 o -4 11 0 3.82 7.32 16.50 o -3 11 0 3.26 1.89 16.61 o -2 11 0 69.91 68.55 29.93 o -1 11 0 95.30 117.93 23.95 o 0 11 0 66.00 80.22 23.35 o 1 11 0 0.45 9.28 19.16 o 1 -12 1 1.35 1.50 22.75 o 2 -12 1 0.21 11.37 30.83 o -1 -11 1 18.66 19.76 19.46 o 0 -11 1 116.33 135.59 24.84 o 1 -11 1 348.65 427.73 54.78 o 2 -11 1 731.46 796.31 72.14 o 3 -11 1 147.28 157.82 18.65 o 4 -11 1 0.34 3.14 13.50 o 5 -11 1 101.97 123.38 16.67 o -3 -10 1 25.40 24.94 13.50 o -2 -10 1 296.38 285.64 49.65 o -1 -10 1 375.37 442.70 55.74 o 0 -10 1 40.35 40.86 12.29 o 1 -10 1 0.04 -0.42 9.08 o 2 -10 1 35.10 40.78 9.76 o 3 -10 1 771.70 797.65 24.51 o 4 -10 1 127.97 132.62 10.75 o 5 -10 1 65.23 56.79 10.89 o 6 -10 1 13.76 19.50 11.51 o -4 -9 1 99.84 123.50 28.59 o -3 -9 1 9.96 9.97 12.34 o -2 -9 1 664.58 736.91 74.40 o -1 -9 1 122.08 127.90 13.29 o 0 -9 1 282.82 289.08 18.12 o 1 -9 1 415.89 415.75 34.69 o 2 -9 1 185.68 189.16 12.00 o 3 -9 1 0.17 -1.12 7.94 o 4 -9 1 22.92 19.58 8.58 o 5 -9 1 47.96 44.19 8.99 o 6 -9 1 541.51 524.36 24.85 o -5 -8 1 1.74 11.80 18.69 o -4 -8 1 25.90 31.50 11.73 o -3 -8 1 31.58 34.12 10.19 o -2 -8 1 512.68 559.79 40.70 o -1 -8 1 243.84 270.44 25.08 o 0 -8 1 193.63 199.38 13.27 o 1 -8 1 47.00 46.31 8.10 o 2 -8 1 268.43 263.63 12.58 o 3 -8 1 578.28 572.75 18.09 o 4 -8 1 83.03 74.52 8.25 o 5 -8 1 6.64 3.94 8.11 o 6 -8 1 0.72 4.60 9.51 o 7 -8 1 201.57 206.64 14.33 o -5 -7 1 345.88 377.32 31.11 o -4 -7 1 345.13 392.39 16.53 o -3 -7 1 226.29 243.23 13.21 o -2 -7 1 197.66 208.32 10.28 o -1 -7 1 523.62 555.64 34.27 o 0 -7 1 1120.28 1117.93 44.41 o 1 -7 1 481.50 501.26 19.61 o 2 -7 1 2.42 4.10 6.82 o 3 -7 1 48.57 52.98 7.30 o 4 -7 1 68.93 63.52 8.10 o 5 -7 1 303.97 311.90 14.26 o 6 -7 1 328.07 329.83 17.70 o 7 -7 1 2.92 8.59 10.43 o -6 -6 1 43.33 47.14 15.41 o -5 -6 1 6.50 5.58 7.85 o -4 -6 1 218.72 225.14 13.03 o -3 -6 1 1490.51 1595.50 53.21 o -2 -6 1 1707.04 1842.76 65.30 o -1 -6 1 716.85 790.11 30.50 o 0 -6 1 2337.22 2415.47 51.63 o 1 -6 1 188.12 183.55 9.96 o 2 -6 1 828.44 800.78 22.98 o 3 -6 1 1096.39 1135.78 25.47 o 4 -6 1 177.28 184.24 10.38 o 5 -6 1 0.58 0.58 7.39 o 6 -6 1 9.82 12.49 7.92 o 7 -6 1 491.48 521.99 16.36 o 8 -6 1 278.65 299.02 18.28 o -7 -5 1 33.36 31.82 14.06 o -6 -5 1 183.19 182.88 27.54 o -5 -5 1 845.38 824.08 49.34 o -4 -5 1 283.87 300.19 12.71 o -3 -5 1 26.27 25.53 6.71 o -2 -5 1 467.16 497.93 14.11 o -1 -5 1 1738.45 1718.32 49.41 o 0 -5 1 2787.24 2792.12 84.16 o 1 -5 1 111.29 103.25 7.99 o 2 -5 1 3.82 6.49 5.85 o 3 -5 1 19.44 32.76 7.57 o 4 -5 1 1024.17 1111.31 22.55 o 5 -5 1 1357.39 1443.65 44.66 o 6 -5 1 835.27 856.59 29.02 o 7 -5 1 70.59 65.59 10.46 o 8 -5 1 17.56 22.18 11.39 o -7 -4 1 82.99 102.85 14.23 o -6 -4 1 2.19 1.97 11.20 o -5 -4 1 2.84 3.97 8.21 o -4 -4 1 450.31 423.41 16.29 o -3 -4 1 1924.67 1871.86 36.16 o -2 -4 1 756.83 785.18 20.00 o -1 -4 1 421.36 443.43 17.88 o 0 -4 1 898.91 882.87 20.36 o 1 -4 1 203.25 197.36 9.30 o 2 -4 1 3193.82 3280.20 48.98 o 3 -4 1 154.09 148.25 8.23 o 4 -4 1 239.65 254.02 10.43 o 5 -4 1 34.25 28.89 7.26 o 6 -4 1 1348.27 1399.42 35.36 o 7 -4 1 95.69 100.33 10.54 o 8 -4 1 245.98 254.77 15.28 o -7 -3 1 104.90 92.68 13.64 o -6 -3 1 18.86 25.34 8.86 o -5 -3 1 896.20 854.69 32.26 o -4 -3 1 3.53 2.81 5.43 o -3 -3 1 512.08 533.50 15.42 o -2 -3 1 1821.48 1735.51 65.63 o -1 -3 1 2477.29 2508.12 54.98 o 0 -3 1 993.79 957.52 25.27 o 1 -3 1 42.70 51.55 5.56 o 2 -3 1 2242.49 2299.03 34.97 o 3 -3 1 882.47 875.01 20.01 o 4 -3 1 1494.23 1454.55 23.22 o 5 -3 1 80.23 82.03 8.17 o 6 -3 1 46.20 44.44 7.68 o 7 -3 1 147.01 144.18 10.47 o 8 -3 1 73.74 82.91 10.95 o -8 -2 1 231.91 244.18 17.22 o -7 -2 1 78.18 68.08 12.41 o -6 -2 1 36.87 34.75 8.93 o -5 -2 1 515.84 493.54 20.68 o -4 -2 1 1117.23 820.75 52.08 o -3 -2 1 3949.62 3962.92 62.56 o -2 -2 1 107.96 141.52 7.22 o -1 -2 1 2155.16 2269.45 43.17 o 0 -2 1 724.31 726.83 19.73 o 1 -2 1 2666.37 2626.05 39.78 o 2 -2 1 1410.98 1347.95 24.12 o 3 -2 1 264.43 271.55 10.41 o 4 -2 1 455.07 445.84 12.52 o 5 -2 1 2361.80 2328.55 35.97 o 6 -2 1 121.52 124.70 10.27 o 7 -2 1 69.75 69.18 10.17 o 8 -2 1 48.51 47.51 12.84 o -8 -1 1 55.78 51.61 15.36 o -7 -1 1 107.41 93.06 11.69 o -6 -1 1 1257.62 1084.79 52.58 o -5 -1 1 295.98 307.75 11.92 o -4 -1 1 340.86 372.48 11.68 o -3 -1 1 13.33 12.08 3.67 o -2 -1 1 4874.06 4888.20 93.78 o -1 -1 1 2946.35 2829.68 117.85 o 0 -1 1 1155.49 1079.96 50.89 o 1 -1 1 426.55 387.75 11.73 o 2 -1 1 1931.30 1907.08 29.59 o 3 -1 1 1449.29 1295.73 23.11 o 4 -1 1 992.28 1005.66 17.97 o 5 -1 1 1933.35 1875.56 29.42 o 6 -1 1 644.35 634.47 18.56 o 7 -1 1 276.10 277.00 12.58 o 8 -1 1 166.01 177.27 13.13 o -8 0 1 31.84 22.13 11.39 o -7 0 1 1.46 1.02 8.09 o -6 0 1 293.00 284.92 11.78 o -5 0 1 510.17 516.81 14.95 o -4 0 1 781.35 750.18 16.65 o -3 0 1 1210.39 1208.17 22.70 o -2 0 1 61.31 53.69 5.32 o -1 0 1 123.95 138.49 7.60 o 1 0 1 12198.36 10799.68 105.53 o 2 0 1 3451.05 3383.33 42.37 o 3 0 1 137.90 138.90 6.67 o 4 0 1 620.28 637.68 15.87 o 5 0 1 725.45 730.27 17.22 o 6 0 1 664.03 682.53 18.64 o 7 0 1 81.30 83.49 13.17 o 8 0 1 4.68 6.25 12.76 o -8 1 1 37.32 41.01 10.82 o -7 1 1 164.36 167.94 10.24 o -6 1 1 543.12 558.08 17.75 o -5 1 1 104.84 109.64 8.80 o -4 1 1 219.30 189.83 9.35 o -3 1 1 4566.29 4536.75 57.83 o -2 1 1 874.14 853.42 18.11 o -1 1 1 632.33 606.65 14.62 o 0 1 1 10.76 36.24 7.30 o 1 1 1 954.57 907.24 37.11 o 2 1 1 461.74 459.71 12.47 o 3 1 1 2887.40 3035.80 63.86 o 4 1 1 193.21 180.34 9.09 o 5 1 1 134.50 132.65 9.48 o 6 1 1 442.64 431.38 16.60 o 7 1 1 207.00 217.01 17.18 o 8 1 1 9.21 11.42 13.80 o -8 2 1 4.63 7.64 9.30 o -7 2 1 87.76 91.90 9.10 o -6 2 1 813.55 810.62 22.39 o -5 2 1 925.51 934.37 21.21 o -4 2 1 1034.55 1073.62 21.28 o -3 2 1 32.61 32.66 5.51 o -2 2 1 2580.52 2472.82 35.87 o -1 2 1 19682.80 17501.84 167.35 o 0 2 1 120.79 114.55 7.74 o 1 2 1 378.47 364.07 13.21 o 2 2 1 97.41 103.89 6.61 o 3 2 1 1040.49 1047.00 31.46 o 4 2 1 820.13 783.75 35.74 o 5 2 1 469.57 453.68 26.94 o 6 2 1 191.59 183.31 14.29 o 7 2 1 0.03 2.54 10.72 o 8 2 1 13.26 3.54 14.12 o -8 3 1 128.27 127.63 11.37 o -7 3 1 176.03 186.10 11.53 o -6 3 1 883.45 894.64 23.14 o -5 3 1 1149.56 1174.16 24.53 o -4 3 1 1652.15 1662.67 26.00 o -3 3 1 1331.86 1253.19 24.97 o -2 3 1 1901.16 1865.26 30.42 o -1 3 1 441.86 445.74 14.01 o 0 3 1 964.80 1027.23 27.26 o 1 3 1 1992.13 1909.55 36.00 o 2 3 1 3569.83 3513.81 110.33 o 3 3 1 21.91 9.40 6.57 o 4 3 1 206.76 204.22 10.18 o 5 3 1 101.30 105.62 9.29 o 6 3 1 1005.01 874.77 47.44 o 7 3 1 124.26 121.73 13.45 o -8 4 1 19.40 20.12 9.54 o -7 4 1 48.43 50.55 9.81 o -6 4 1 35.17 32.73 8.33 o -5 4 1 1374.37 1426.65 33.96 o -4 4 1 366.98 356.37 12.22 o -3 4 1 128.00 125.67 7.19 o -2 4 1 1361.15 1361.48 26.57 o -1 4 1 1189.73 1139.85 23.35 o 0 4 1 287.40 275.12 12.66 o 1 4 1 445.81 461.59 13.25 o 2 4 1 179.95 197.00 9.96 o 3 4 1 1591.31 1629.48 36.25 o 4 4 1 776.86 775.57 26.85 o 5 4 1 332.74 336.45 16.29 o 6 4 1 20.68 24.98 10.08 o 7 4 1 28.96 17.61 15.82 o -8 5 1 24.57 29.93 10.02 o -7 5 1 28.58 39.43 10.86 o -6 5 1 29.37 28.05 8.71 o -5 5 1 82.71 76.27 8.89 o -4 5 1 703.44 706.61 17.92 o -3 5 1 487.17 498.60 15.01 o -2 5 1 475.31 493.03 14.19 o -1 5 1 24.92 29.63 5.99 o 0 5 1 373.04 381.63 15.89 o 1 5 1 977.55 985.24 19.86 o 2 5 1 778.35 783.17 19.59 o 3 5 1 194.42 192.39 10.87 o 4 5 1 3.53 10.35 7.83 o 5 5 1 606.14 618.82 27.84 o 6 5 1 17.61 29.87 11.23 o -8 6 1 163.06 173.19 12.62 o -7 6 1 46.23 56.92 10.38 o -6 6 1 987.14 1025.58 38.15 o -5 6 1 70.07 79.35 9.14 o -4 6 1 203.15 211.85 9.64 o -3 6 1 118.57 111.50 9.12 o -2 6 1 1761.12 1762.34 51.99 o -1 6 1 190.87 194.65 12.15 o 0 6 1 141.46 144.84 10.30 o 1 6 1 92.96 97.04 7.23 o 2 6 1 250.12 262.31 11.02 o 3 6 1 969.83 996.65 34.56 o 4 6 1 340.44 337.85 16.50 o 5 6 1 8.04 7.72 8.93 o 6 6 1 8.81 10.32 11.01 o -7 7 1 114.57 124.40 11.88 o -6 7 1 424.44 432.58 20.59 o -5 7 1 762.60 787.06 26.45 o -4 7 1 1068.99 1135.04 39.14 o -3 7 1 3.45 1.40 7.79 o -2 7 1 17.62 17.50 6.05 o -1 7 1 36.55 34.90 6.32 o 0 7 1 1067.47 1118.00 46.98 o 1 7 1 761.76 749.86 33.57 o 2 7 1 188.20 193.42 15.31 o 3 7 1 15.43 20.07 7.49 o 4 7 1 71.56 79.26 9.53 o 5 7 1 347.01 365.23 28.00 o -7 8 1 450.05 466.98 23.44 o -6 8 1 6.46 11.19 10.28 o -5 8 1 0.46 -0.04 7.96 o -4 8 1 110.08 117.03 9.01 o -3 8 1 509.49 548.20 17.63 o -2 8 1 394.68 409.09 17.82 o -1 8 1 21.29 22.45 6.73 o 0 8 1 765.14 788.58 66.78 o 1 8 1 96.70 99.05 9.15 o 2 8 1 520.65 540.15 39.49 o 3 8 1 630.65 695.41 65.21 o 4 8 1 134.25 140.25 12.89 o 5 8 1 0.03 -1.16 11.13 o -6 9 1 124.54 133.94 15.29 o -5 9 1 202.33 228.71 18.61 o -4 9 1 18.73 16.87 8.20 o -3 9 1 0.62 0.07 7.29 o -2 9 1 6.06 6.75 7.01 o -1 9 1 190.33 200.25 24.54 o 0 9 1 345.02 355.56 52.55 o 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