#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:47:41 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242223.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_2242223 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2867 _cell_length_b 10.8741 _cell_length_c 14.3038 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7509 _cod_data_source_file rk2435Isup2.hkl _cod_data_source_block I _shelx_title ' Av1_V1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.81 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 5453.75 6030.37 57.36 o 4 0 0 1566.55 1621.09 31.85 o 6 0 0 3117.83 3078.66 55.74 o 8 0 0 6092.37 5778.48 97.63 o 10 0 0 97.64 106.59 19.77 o 12 0 0 23.16 7.66 17.17 o 1 1 0 2144.67 2513.61 16.65 o 2 1 0 26907.05 28103.51 237.39 o 3 1 0 1529.71 1528.21 15.88 o 4 1 0 26783.56 26471.78 142.99 o 5 1 0 882.25 899.17 14.05 o 6 1 0 4715.50 4587.65 48.46 o 7 1 0 354.58 337.71 12.53 o 8 1 0 5.42 1.01 5.94 o 9 1 0 112.37 122.93 9.22 o 10 1 0 764.51 776.75 31.14 o 11 1 0 2.01 6.21 8.61 o 12 1 0 251.22 227.70 22.22 o 0 2 0 1664.31 2033.69 41.44 o 1 2 0 4120.31 4853.81 52.19 o 2 2 0 25814.90 26179.64 212.76 o 3 2 0 739.56 752.79 10.01 o 4 2 0 637.08 692.48 9.39 o 5 2 0 607.19 636.18 11.87 o 6 2 0 5062.40 5104.74 46.38 o 7 2 0 239.35 241.57 11.00 o 8 2 0 2053.85 2047.05 32.07 o 9 2 0 298.48 280.89 13.58 o 10 2 0 787.39 725.56 27.37 o 11 2 0 37.72 34.15 10.30 o 12 2 0 0.86 -13.01 13.01 o 1 3 0 1519.62 1559.98 15.76 o 2 3 0 13878.77 13790.50 83.42 o 3 3 0 3265.05 3442.12 30.74 o 4 3 0 5402.81 5214.34 40.88 o 5 3 0 2769.96 2701.85 32.04 o 6 3 0 2730.70 2684.00 26.94 o 7 3 0 381.45 367.29 12.72 o 8 3 0 58.22 61.14 9.17 o 9 3 0 18.49 14.35 5.67 o 10 3 0 78.04 101.11 11.56 o 11 3 0 48.12 50.11 14.98 o 0 4 0 16746.79 17074.16 168.11 o 1 4 0 7816.28 8083.06 54.93 o 2 4 0 2015.41 1909.73 18.91 o 3 4 0 1365.66 1439.43 17.51 o 4 4 0 20.70 24.07 3.84 o 5 4 0 17.92 11.98 3.16 o 6 4 0 1662.32 1691.35 21.71 o 7 4 0 1466.61 1374.90 25.61 o 8 4 0 993.47 1029.89 28.09 o 9 4 0 434.37 403.36 17.86 o 10 4 0 120.99 123.52 12.65 o 11 4 0 37.52 26.78 8.63 o 1 5 0 2121.48 2111.97 22.82 o 2 5 0 3585.63 3467.45 31.01 o 3 5 0 5786.07 5740.21 53.05 o 4 5 0 3304.79 3044.35 29.85 o 5 5 0 2611.54 2615.55 28.38 o 6 5 0 631.48 678.73 14.11 o 7 5 0 177.99 183.26 9.84 o 8 5 0 7.74 12.21 6.56 o 9 5 0 190.90 197.27 13.46 o 10 5 0 346.68 339.42 19.88 o 11 5 0 194.23 195.33 16.54 o 0 6 0 5382.46 5359.12 59.64 o 1 6 0 8674.59 8851.74 68.12 o 2 6 0 758.54 705.63 13.01 o 3 6 0 1074.20 1028.16 16.06 o 4 6 0 22.57 27.40 4.80 o 5 6 0 855.79 834.48 17.28 o 6 6 0 438.80 448.12 12.19 o 7 6 0 1187.48 1187.17 24.69 o 8 6 0 657.25 674.05 19.64 o 9 6 0 657.31 684.35 30.45 o 10 6 0 21.35 22.08 8.60 o 11 6 0 74.85 51.03 25.44 o 1 7 0 522.42 513.77 14.90 o 2 7 0 1087.27 1107.71 20.04 o 3 7 0 4077.90 4137.52 60.07 o 4 7 0 357.56 357.49 15.43 o 5 7 0 3690.78 3769.33 41.00 o 6 7 0 196.94 193.10 9.37 o 7 7 0 441.18 400.58 16.29 o 8 7 0 67.14 74.50 8.46 o 9 7 0 3.32 6.74 6.80 o 10 7 0 51.46 54.16 9.88 o 0 8 0 551.41 498.47 20.87 o 1 8 0 4158.54 4097.16 56.04 o 2 8 0 455.41 464.80 11.82 o 3 8 0 312.86 304.55 11.04 o 4 8 0 26.38 25.87 4.77 o 5 8 0 2.00 5.45 4.63 o 6 8 0 180.15 187.22 9.65 o 7 8 0 1066.69 1090.41 27.43 o 8 8 0 20.07 31.93 7.12 o 9 8 0 365.51 359.18 19.35 o 10 8 0 0.48 -12.33 13.83 o 1 9 0 759.57 752.37 22.85 o 2 9 0 34.27 31.81 8.20 o 3 9 0 2019.69 1975.23 39.45 o 4 9 0 197.90 178.42 12.39 o 5 9 0 1113.82 1061.95 25.57 o 6 9 0 55.84 43.63 7.09 o 7 9 0 314.87 308.75 17.25 o 8 9 0 38.39 27.69 7.72 o 9 9 0 21.34 12.77 9.62 o 0 10 0 81.27 106.39 17.45 o 1 10 0 1609.44 1643.91 36.31 o 2 10 0 353.13 364.85 17.50 o 3 10 0 311.79 301.14 16.09 o 4 10 0 158.31 152.85 12.38 o 5 10 0 197.89 215.06 13.71 o 6 10 0 44.21 39.21 8.68 o 7 10 0 444.68 475.00 25.82 o 8 10 0 0.04 6.02 7.61 o 1 11 0 105.78 105.62 13.06 o 2 11 0 35.72 49.78 8.45 o 3 11 0 658.51 684.63 23.19 o 4 11 0 231.12 207.94 16.30 o 5 11 0 579.48 593.70 22.90 o 6 11 0 72.05 59.37 10.17 o 7 11 0 10.35 20.64 9.25 o 0 12 0 75.20 67.69 18.50 o 1 12 0 515.79 537.58 27.24 o 2 12 0 76.04 75.52 10.46 o 3 12 0 91.31 83.79 16.71 o 4 12 0 6.44 6.45 6.90 o 5 12 0 41.88 40.53 7.12 o 6 12 0 23.05 9.30 19.33 o 1 13 0 110.01 110.61 14.17 o 2 13 0 15.31 24.64 8.48 o 3 13 0 160.20 150.98 14.74 o 4 13 0 64.12 54.22 13.61 o 5 13 0 91.71 115.90 23.34 o 1 0 1 3031.02 3526.49 22.83 o 2 0 1 1569.15 1787.33 20.33 o 3 0 1 1784.02 1782.97 22.83 o 4 0 1 3367.75 3414.56 31.39 o 5 0 1 2419.87 2360.43 33.18 o 6 0 1 1647.89 1605.95 25.00 o 7 0 1 3136.81 3080.18 37.36 o 8 0 1 2.57 6.65 5.08 o 9 0 1 1802.05 1840.67 34.14 o 10 0 1 25.89 18.60 6.85 o 11 0 1 65.23 62.22 9.70 o 12 0 1 102.25 86.90 19.43 o -12 1 1 6.73 10.91 10.08 o -11 1 1 364.68 400.55 24.81 o -10 1 1 204.19 196.88 13.19 o -9 1 1 69.53 77.84 8.91 o -8 1 1 468.39 463.10 15.29 o -7 1 1 633.41 597.90 16.34 o -6 1 1 608.16 598.78 12.09 o -5 1 1 7243.92 7209.81 68.16 o -4 1 1 301.42 320.35 6.67 o -3 1 1 14975.97 15442.60 178.44 o -2 1 1 7267.30 7791.58 103.75 o -1 1 1 1575.75 1747.04 11.78 o 0 1 1 1813.35 2067.78 16.21 o 1 1 1 1442.93 1557.78 10.65 o 2 1 1 7360.06 7814.93 43.06 o 3 1 1 15067.51 15379.13 119.04 o 4 1 1 256.21 269.90 5.89 o 5 1 1 7235.57 7091.41 62.18 o 6 1 1 618.22 593.91 15.28 o 7 1 1 615.05 607.53 16.77 o 8 1 1 459.77 446.79 14.67 o 9 1 1 57.50 65.04 7.22 o 10 1 1 202.05 197.35 14.61 o 11 1 1 386.79 417.88 24.00 o 12 1 1 6.66 -21.54 33.31 o -12 2 1 29.77 20.88 16.70 o -11 2 1 120.95 83.87 12.68 o -10 2 1 152.20 161.45 12.15 o -9 2 1 881.69 855.78 22.27 o -8 2 1 358.95 335.81 13.34 o -7 2 1 3035.94 2917.86 42.17 o -6 2 1 567.44 561.73 12.42 o -5 2 1 690.34 633.16 11.32 o -4 2 1 2000.59 2057.70 18.94 o -3 2 1 5094.16 5326.09 40.16 o -2 2 1 2885.95 2954.41 29.91 o -1 2 1 38602.48 39707.88 270.51 o 0 2 1 1652.00 1772.25 18.52 o 1 2 1 40326.04 41479.81 317.97 o 2 2 1 2588.77 2631.84 21.10 o 3 2 1 4972.40 5155.92 37.01 o 4 2 1 1940.85 1993.63 19.25 o 5 2 1 723.66 655.78 12.39 o 6 2 1 576.44 554.23 11.99 o 7 2 1 2985.18 2883.56 36.74 o 8 2 1 326.06 322.58 12.69 o 9 2 1 1008.18 1020.07 23.54 o 10 2 1 159.80 154.97 11.23 o 11 2 1 115.53 86.06 14.64 o 12 2 1 31.50 21.23 14.61 o -12 3 1 60.04 69.81 25.51 o -11 3 1 289.32 290.52 22.06 o -10 3 1 115.37 126.55 11.54 o -9 3 1 347.41 346.23 15.06 o -8 3 1 302.66 282.19 12.25 o -7 3 1 546.36 553.78 16.33 o -6 3 1 1099.79 1078.99 18.70 o -5 3 1 6483.39 6467.99 59.58 o -4 3 1 3214.26 3221.66 29.39 o -3 3 1 12692.94 12749.40 77.38 o -2 3 1 1761.20 1844.32 21.26 o -1 3 1 1102.47 1149.63 14.16 o 0 3 1 72.57 78.80 3.17 o 1 3 1 1090.42 1126.16 14.10 o 2 3 1 1993.42 2080.42 21.77 o 3 3 1 12467.53 12293.91 77.21 o 4 3 1 3231.73 3254.78 28.08 o 5 3 1 6738.19 6797.51 60.86 o 6 3 1 1062.20 1071.23 16.42 o 7 3 1 570.86 560.35 15.56 o 8 3 1 340.01 339.16 13.13 o 9 3 1 338.98 340.97 15.39 o 10 3 1 122.99 129.77 11.75 o 11 3 1 291.19 271.20 20.53 o 12 3 1 57.91 36.57 20.93 o -11 4 1 28.92 27.05 9.62 o -10 4 1 323.98 293.70 18.52 o -9 4 1 1000.12 1032.92 26.12 o -8 4 1 544.80 547.81 16.81 o -7 4 1 1498.30 1487.58 27.87 o -6 4 1 1012.21 1024.75 17.25 o -5 4 1 1513.67 1525.49 20.58 o -4 4 1 757.01 728.71 15.61 o -3 4 1 2390.34 2313.38 22.20 o -2 4 1 4796.39 4831.20 47.94 o -1 4 1 9380.60 9463.26 115.10 o 0 4 1 7466.69 7518.38 55.82 o 1 4 1 8978.13 8911.57 63.21 o 2 4 1 4578.66 4537.44 40.30 o 3 4 1 2659.29 2609.73 29.19 o 4 4 1 832.97 835.25 14.50 o 5 4 1 1421.27 1437.96 18.93 o 6 4 1 1047.33 1068.66 16.10 o 7 4 1 1583.48 1542.13 31.81 o 8 4 1 551.65 549.08 17.96 o 9 4 1 956.83 963.72 27.96 o 10 4 1 307.80 306.77 16.92 o 11 4 1 35.70 36.36 10.07 o -11 5 1 129.79 184.07 32.67 o -10 5 1 32.38 33.66 8.70 o 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o 2 6 1 2911.75 2899.25 27.88 o 3 6 1 1496.26 1530.70 21.18 o 4 6 1 769.17 789.34 16.82 o 5 6 1 872.02 884.33 20.03 o 6 6 1 477.18 480.03 13.35 o 7 6 1 502.71 531.98 16.50 o 8 6 1 951.21 977.06 25.69 o 9 6 1 70.08 81.64 9.46 o 10 6 1 205.74 187.71 14.49 o 11 6 1 66.39 23.55 24.52 o -10 7 1 101.13 92.72 12.42 o -9 7 1 152.99 156.24 11.80 o -8 7 1 16.16 18.16 5.74 o -7 7 1 204.96 209.54 11.30 o -6 7 1 874.36 816.09 18.26 o -5 7 1 310.59 326.69 11.35 o -4 7 1 3121.82 3091.53 41.16 o -3 7 1 1117.45 1091.35 20.02 o -2 7 1 2493.99 2580.84 45.86 o -1 7 1 901.86 867.10 16.47 o 0 7 1 602.31 581.64 12.82 o 1 7 1 979.59 983.16 17.88 o 2 7 1 2408.48 2504.94 33.45 o 3 7 1 1134.33 1138.83 23.51 o 4 7 1 3041.97 2975.59 32.90 o 5 7 1 299.88 307.82 10.94 o 6 7 1 916.74 889.95 22.52 o 7 7 1 204.11 195.96 11.80 o 8 7 1 18.12 18.72 6.45 o 9 7 1 149.51 163.31 12.37 o 10 7 1 96.51 106.39 12.96 o -10 8 1 176.01 175.66 24.93 o -9 8 1 11.31 18.82 6.86 o -8 8 1 565.39 548.28 20.37 o -7 8 1 120.75 128.78 10.13 o 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-8 10 1 225.45 249.19 18.31 o -7 10 1 15.20 21.71 7.45 o -6 10 1 243.42 260.17 13.35 o -5 10 1 129.28 126.33 11.96 o -4 10 1 136.00 120.84 11.64 o -3 10 1 153.93 156.90 11.26 o -2 10 1 771.32 725.42 24.19 o -1 10 1 148.98 142.94 11.25 o 0 10 1 1417.47 1484.51 33.92 o 1 10 1 165.43 182.23 12.77 o 2 10 1 785.28 789.84 35.37 o 3 10 1 191.31 202.13 14.98 o 4 10 1 135.90 110.28 10.83 o 5 10 1 137.56 159.98 12.16 o 6 10 1 227.84 256.25 15.46 o 7 10 1 16.98 14.15 6.87 o 8 10 1 230.05 253.81 18.65 o -7 11 1 84.18 87.00 14.52 o -6 11 1 163.98 187.87 14.20 o -5 11 1 57.73 66.22 9.22 o -4 11 1 629.91 667.18 23.33 o -3 11 1 12.37 16.34 6.57 o -2 11 1 479.93 457.92 23.89 o -1 11 1 221.29 246.27 18.18 o 0 11 1 164.12 163.79 26.29 o 1 11 1 225.51 257.64 19.02 o 2 11 1 497.86 496.59 19.38 o 3 11 1 6.60 12.15 7.14 o 4 11 1 623.50 624.21 24.69 o 5 11 1 56.74 52.33 8.82 o 6 11 1 156.98 176.52 14.15 o 7 11 1 83.04 109.56 20.82 o -6 12 1 207.27 204.22 35.67 o -5 12 1 21.79 29.06 7.88 o -4 12 1 20.17 14.69 6.35 o -3 12 1 258.92 281.14 18.70 o -2 12 1 296.17 346.36 29.93 o -1 12 1 130.19 132.77 17.68 o 0 12 1 358.22 417.91 24.44 o 1 12 1 115.94 130.21 14.74 o 2 12 1 269.89 284.68 17.66 o 3 12 1 251.91 247.49 15.28 o 4 12 1 17.29 23.29 7.52 o 5 12 1 20.21 17.03 7.34 o 6 12 1 214.40 227.89 26.41 o -5 13 1 80.47 68.94 21.11 o -4 13 1 137.32 129.39 17.79 o -3 13 1 130.69 124.91 14.29 o -2 13 1 139.15 145.08 21.87 o -1 13 1 30.26 53.65 12.36 o 0 13 1 22.76 25.52 9.82 o 1 13 1 29.50 14.51 9.16 o 2 13 1 134.00 169.60 16.18 o 3 13 1 129.96 148.84 15.07 o 4 13 1 130.20 125.71 32.08 o 5 13 1 84.32 74.96 17.51 o 0 0 2 7960.53 8868.49 99.59 o 1 0 2 9.85 15.27 1.97 o 2 0 2 15115.19 16292.24 112.86 o 3 0 2 9118.99 9035.15 106.05 o 4 0 2 128.90 129.26 6.11 o 5 0 2 3903.62 3884.70 36.70 o 6 0 2 990.85 988.00 15.52 o 7 0 2 258.71 250.11 10.85 o 8 0 2 386.43 400.47 15.69 o 9 0 2 39.62 47.58 7.77 o 10 0 2 501.43 462.36 21.42 o 11 0 2 174.15 164.22 16.98 o -12 1 2 130.89 90.83 29.66 o -11 1 2 69.59 47.20 10.93 o -10 1 2 118.75 140.09 15.02 o -9 1 2 749.57 727.09 27.06 o -8 1 2 16.57 19.31 5.33 o -7 1 2 1957.41 2011.34 32.75 o -6 1 2 1999.97 2021.40 30.52 o -5 1 2 2000.70 2013.14 21.83 o -4 1 2 4760.99 4782.13 44.31 o -3 1 2 958.94 992.11 17.32 o -2 1 2 1906.70 1946.84 23.26 o -1 1 2 9217.93 10002.74 64.30 o 0 1 2 2191.05 2306.75 16.28 o 1 1 2 9236.23 9791.08 54.42 o 2 1 2 1798.19 1832.45 17.42 o 3 1 2 990.43 982.13 15.60 o 4 1 2 4913.00 4802.04 38.84 o 5 1 2 1934.62 1918.88 27.97 o 6 1 2 2017.94 1990.79 29.22 o 7 1 2 1980.58 1960.83 29.05 o 8 1 2 19.98 17.86 5.69 o 9 1 2 775.36 702.36 22.65 o 10 1 2 118.98 130.62 17.86 o 11 1 2 70.35 41.91 11.12 o -12 2 2 43.12 48.77 22.19 o -11 2 2 212.68 210.56 16.30 o -10 2 2 247.20 243.17 18.44 o -9 2 2 403.84 395.09 18.99 o -8 2 2 1731.20 1734.17 43.01 o -7 2 2 726.68 709.12 17.44 o -6 2 2 930.51 931.91 16.21 o -5 2 2 5441.36 5342.12 44.88 o -4 2 2 600.95 590.80 10.85 o -3 2 2 6592.29 6502.41 43.93 o -2 2 2 662.86 654.68 8.15 o -1 2 2 21501.19 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