#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:23:32 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199108 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242129.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_2242129 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.0772 _cell_length_b 13.0582 _cell_length_c 13.8966 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7281 _cod_data_source_file sj55184sup3.hkl _cod_data_source_block 4 _shelx_title ' CJS005_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.25 _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 0 698.49 742.87 25.69 o 4 0 0 4358.35 4104.15 102.37 o 6 0 0 7567.16 7938.77 197.44 o 8 0 0 3146.97 3039.88 94.15 o 10 0 0 3385.16 3339.03 105.82 o 12 0 0 2736.59 2794.90 94.06 o 14 0 0 108.16 114.22 47.55 o 1 1 0 842.19 855.82 20.29 o 2 1 0 2523.05 2609.17 49.68 o 3 1 0 28698.19 31416.19 588.34 o 4 1 0 23.87 25.78 3.50 o 5 1 0 9846.00 10832.00 196.47 o 6 1 0 116.64 144.28 7.14 o 7 1 0 5039.81 5155.23 95.53 o 8 1 0 245.49 247.46 12.88 o 9 1 0 2181.95 2131.30 51.98 o 10 1 0 382.00 426.46 18.70 o 11 1 0 324.82 402.85 20.09 o 12 1 0 580.26 587.15 28.49 o 13 1 0 139.54 142.25 24.16 o 14 1 0 11.25 6.07 30.84 o 15 1 0 639.07 556.47 65.70 o 0 2 0 5738.77 6158.00 179.45 o 1 2 0 714.65 763.02 16.79 o 2 2 0 3622.26 3793.98 72.03 o 3 2 0 74.78 84.89 4.12 o 4 2 0 4304.77 4454.50 85.03 o 5 2 0 6548.14 7481.53 142.11 o 6 2 0 911.23 788.14 17.70 o 7 2 0 132.21 131.82 8.15 o 8 2 0 1148.14 1063.64 27.60 o 9 2 0 1656.39 1663.63 42.44 o 10 2 0 97.75 96.58 14.44 o 11 2 0 824.91 828.43 29.43 o 12 2 0 986.88 936.25 37.46 o 13 2 0 1630.35 1626.49 55.37 o 14 2 0 165.71 194.70 34.53 o 15 2 0 561.05 662.98 67.44 o 1 3 0 3287.04 3427.86 71.65 o 2 3 0 3221.05 3318.67 58.75 o 3 3 0 82.81 90.49 4.45 o 4 3 0 282.56 245.71 7.63 o 5 3 0 5045.16 5413.38 99.42 o 6 3 0 16.74 19.00 5.84 o 7 3 0 24.50 13.34 6.97 o 8 3 0 3307.86 3353.23 77.39 o 9 3 0 1289.75 1337.34 38.17 o 10 3 0 610.49 646.22 26.08 o 11 3 0 25.60 9.30 17.06 o 12 3 0 1611.60 1582.20 56.01 o 13 3 0 281.77 270.55 25.71 o 14 3 0 2192.88 2468.17 76.85 o 0 4 0 3649.92 3897.44 114.99 o 1 4 0 4284.87 4502.63 89.73 o 2 4 0 1330.38 1373.40 25.63 o 3 4 0 311.05 309.65 8.22 o 4 4 0 3520.16 3774.84 70.06 o 5 4 0 2873.48 2982.64 56.21 o 6 4 0 79.24 62.63 6.31 o 7 4 0 1504.53 1468.30 33.42 o 8 4 0 489.51 470.37 17.36 o 9 4 0 1087.13 1124.11 34.08 o 10 4 0 551.27 532.90 27.53 o 11 4 0 3597.44 3530.26 102.60 o 12 4 0 38.79 52.96 20.69 o 13 4 0 583.45 572.53 35.61 o 14 4 0 334.18 292.60 29.99 o 1 5 0 5503.38 5559.44 110.70 o 2 5 0 9.66 13.90 3.95 o 3 5 0 4323.11 4130.88 73.72 o 4 5 0 4531.08 4766.24 88.05 o 5 5 0 8565.86 9197.49 167.89 o 6 5 0 123.97 108.73 7.92 o 7 5 0 2793.86 2709.45 57.45 o 8 5 0 93.22 99.44 11.31 o 9 5 0 82.32 94.56 13.42 o 10 5 0 153.09 198.93 19.15 o 11 5 0 80.80 107.11 19.23 o 12 5 0 969.47 1041.47 44.44 o 13 5 0 294.23 283.21 28.16 o 14 5 0 1302.80 1324.20 56.67 o 0 6 0 11589.00 12387.00 330.81 o 1 6 0 0.90 3.53 4.67 o 2 6 0 12068.11 12917.77 234.56 o 3 6 0 27.43 15.46 4.66 o 4 6 0 952.31 872.71 18.79 o 5 6 0 37.74 34.05 6.22 o 6 6 0 4456.85 4411.52 94.52 o 7 6 0 898.48 868.87 24.54 o 8 6 0 682.49 638.52 22.46 o 9 6 0 2884.81 2839.01 77.68 o 10 6 0 1407.22 1356.52 47.60 o 11 6 0 259.90 231.39 22.44 o 12 6 0 837.94 866.92 41.51 o 13 6 0 54.97 55.28 24.76 o 14 6 0 23.25 34.32 28.12 o 1 7 0 6002.10 5947.20 114.15 o 2 7 0 363.72 363.13 11.63 o 3 7 0 3524.31 3438.23 62.62 o 4 7 0 10.62 17.86 5.88 o 5 7 0 6425.36 6841.27 131.37 o 6 7 0 32.54 28.60 8.48 o 7 7 0 2939.38 2959.50 66.31 o 8 7 0 582.51 488.34 21.81 o 9 7 0 5192.64 5329.71 138.14 o 10 7 0 354.84 359.84 24.91 o 11 7 0 619.76 609.28 35.10 o 12 7 0 44.18 33.25 22.38 o 13 7 0 298.09 274.15 31.14 o 0 8 0 5781.74 6128.28 166.60 o 1 8 0 50.96 45.97 6.84 o 2 8 0 6293.15 6441.96 129.53 o 3 8 0 1720.04 1816.13 38.23 o 4 8 0 1691.66 1551.41 33.53 o 5 8 0 60.12 58.20 8.96 o 6 8 0 1541.73 1507.37 38.96 o 7 8 0 127.82 114.01 12.92 o 8 8 0 984.62 963.17 33.94 o 9 8 0 417.20 406.08 24.10 o 10 8 0 224.04 221.80 20.80 o 11 8 0 281.23 273.36 25.08 o 12 8 0 1413.55 1404.11 58.20 o 13 8 0 73.29 71.57 25.21 o 1 9 0 235.20 191.26 11.03 o 2 9 0 165.96 173.61 10.58 o 3 9 0 234.44 206.53 11.33 o 4 9 0 350.18 320.35 13.62 o 5 9 0 833.32 753.19 21.88 o 6 9 0 2262.48 2226.88 54.95 o 7 9 0 2623.99 2574.49 66.58 o 8 9 0 496.75 485.27 24.10 o 9 9 0 9.32 2.38 13.96 o 10 9 0 63.43 72.70 17.13 o 11 9 0 214.91 200.18 21.54 o 12 9 0 736.48 725.86 53.41 o 13 9 0 367.60 370.38 55.16 o 0 10 0 33.80 40.80 13.37 o 1 10 0 30.52 22.78 8.95 o 2 10 0 6.75 4.26 8.89 o 3 10 0 383.60 391.84 15.89 o 4 10 0 606.41 590.30 19.89 o 5 10 0 1292.29 1244.71 31.76 o 6 10 0 12.92 17.51 11.18 o 7 10 0 191.82 199.57 16.11 o 8 10 0 137.71 135.15 14.47 o 9 10 0 1792.54 1822.75 55.81 o 10 10 0 46.33 51.65 27.42 o 11 10 0 1421.61 1529.24 66.93 o 12 10 0 0.98 -0.18 38.47 o 1 11 0 701.33 685.92 22.63 o 2 11 0 1117.89 1058.55 29.55 o 3 11 0 404.92 402.14 16.80 o 4 11 0 449.75 482.87 18.86 o 5 11 0 706.19 721.18 24.76 o 6 11 0 667.33 672.90 27.01 o 7 11 0 33.47 29.86 20.06 o 8 11 0 14.85 -2.18 20.70 o 9 11 0 354.13 345.21 31.01 o 10 11 0 283.53 358.61 36.50 o 11 11 0 10.45 27.74 34.24 o 0 12 0 27.12 12.64 15.74 o 1 12 0 158.28 160.20 13.78 o 2 12 0 643.00 668.71 23.52 o 3 12 0 154.89 154.72 13.08 o 4 12 0 1630.98 1667.15 42.62 o 5 12 0 141.88 123.55 17.54 o 6 12 0 1266.61 1243.78 48.49 o 7 12 0 516.58 491.79 32.20 o 8 12 0 168.22 138.55 25.95 o 9 12 0 650.76 670.33 40.33 o 10 12 0 272.80 261.24 36.59 o 11 12 0 411.19 344.76 55.78 o 1 13 0 2942.75 2920.96 67.38 o 2 13 0 90.92 78.81 12.65 o 3 13 0 722.55 726.06 25.06 o 4 13 0 161.73 168.18 18.63 o 5 13 0 276.59 300.53 23.31 o 6 13 0 92.01 97.03 22.38 o 7 13 0 448.25 419.80 32.70 o 8 13 0 542.22 467.29 35.63 o 9 13 0 417.42 437.14 37.87 o 10 13 0 33.18 -1.32 34.98 o 0 14 0 1368.83 1460.66 56.83 o 1 14 0 96.14 86.71 14.36 o 2 14 0 1150.78 1187.57 33.81 o 3 14 0 402.13 407.66 19.19 o 4 14 0 339.89 377.36 24.37 o 5 14 0 35.59 22.65 20.31 o 6 14 0 2078.17 2126.50 74.32 o 7 14 0 191.02 180.17 29.66 o 8 14 0 764.68 714.86 43.43 o 9 14 0 23.28 13.83 33.25 o 1 15 0 72.53 63.01 14.65 o 2 15 0 24.33 21.28 12.55 o 3 15 0 614.92 620.98 32.54 o 4 15 0 18.64 15.15 20.40 o 5 15 0 82.60 90.32 24.08 o 6 15 0 519.05 464.62 36.52 o 7 15 0 485.55 457.19 39.27 o 8 15 0 238.28 218.11 50.70 o 0 16 0 212.81 172.23 25.31 o 1 16 0 1.72 -1.33 14.14 o 2 16 0 640.50 633.51 31.52 o 3 16 0 78.19 63.90 22.15 o 4 16 0 133.51 125.22 24.67 o 5 16 0 9.96 6.33 27.40 o 6 16 0 30.22 50.12 32.24 o 1 17 0 4.99 1.35 21.35 o 2 17 0 3.68 19.67 22.85 o 3 17 0 244.25 229.38 27.65 o 4 17 0 50.66 51.63 29.85 o 1 0 1 56.56 51.72 2.32 o 2 0 1 3956.17 4318.81 81.64 o 3 0 1 45.32 47.52 3.37 o 4 0 1 2347.92 2346.63 47.62 o 5 0 1 208.74 189.36 7.10 o 6 0 1 356.75 414.05 11.23 o 7 0 1 17.34 32.64 6.19 o 8 0 1 4803.97 4717.35 100.90 o 9 0 1 639.06 677.89 21.79 o 10 0 1 2148.61 2356.60 54.92 o 11 0 1 191.90 178.76 15.93 o 12 0 1 1353.72 1450.24 48.64 o 13 0 1 479.17 459.31 29.30 o 14 0 1 566.83 680.34 48.31 o 15 0 1 297.08 262.21 54.88 o -15 1 1 573.03 597.53 62.80 o -14 1 1 171.15 178.11 35.05 o -13 1 1 1364.66 1419.01 59.06 o -12 1 1 699.70 717.20 30.59 o -11 1 1 1136.07 1119.88 35.86 o -10 1 1 358.46 400.92 19.34 o -9 1 1 501.64 461.15 18.35 o -8 1 1 1707.13 1660.66 41.17 o -7 1 1 2255.74 2290.85 43.67 o -6 1 1 1425.78 1402.95 28.82 o -5 1 1 8779.51 9935.94 172.63 o -4 1 1 2458.11 2557.67 44.05 o -3 1 1 4686.51 5077.59 90.09 o -2 1 1 4600.61 4969.62 92.57 o -1 1 1 5132.97 5394.74 111.24 o 0 1 1 6096.26 6613.35 192.58 o 1 1 1 5054.10 5404.94 124.44 o 2 1 1 5418.49 5737.34 104.52 o 3 1 1 4856.32 5200.87 90.14 o 4 1 1 2270.12 2341.04 43.93 o 5 1 1 8768.95 9792.56 172.59 o 6 1 1 1535.59 1501.46 29.28 o 7 1 1 2189.57 2171.83 47.17 o 8 1 1 1704.66 1683.08 39.28 o 9 1 1 372.52 355.27 16.56 o 10 1 1 370.18 395.75 18.08 o 11 1 1 1279.32 1254.25 34.53 o 12 1 1 741.83 753.52 31.94 o 13 1 1 1418.78 1446.80 54.40 o 14 1 1 281.74 299.15 34.73 o 15 1 1 463.16 557.68 77.04 o -15 2 1 164.07 154.71 62.17 o -14 2 1 218.00 226.93 32.43 o -13 2 1 1372.41 1413.81 51.06 o -12 2 1 827.11 828.20 33.18 o -11 2 1 727.22 712.92 28.62 o -10 2 1 1050.83 1128.35 34.17 o -9 2 1 1030.59 932.79 27.91 o -8 2 1 631.51 634.46 20.83 o -7 2 1 1999.92 2066.58 38.09 o -6 2 1 190.91 161.21 6.69 o -5 2 1 10029.13 10872.79 184.87 o -4 2 1 1607.22 1560.16 29.44 o -3 2 1 2526.43 2615.44 48.77 o -2 2 1 1631.63 1706.23 28.97 o 0 2 1 2069.30 2008.44 36.94 o 1 2 1 3090.44 3239.50 61.42 o 2 2 1 1357.57 1396.03 28.76 o 3 2 1 2828.19 2881.06 50.70 o 4 2 1 1665.49 1639.68 31.85 o 5 2 1 10150.23 11044.57 216.03 o 6 2 1 180.15 154.51 7.99 o 7 2 1 1660.68 1704.07 42.62 o 8 2 1 675.94 646.94 21.08 o 9 2 1 1095.59 977.64 29.70 o 10 2 1 1163.04 1277.03 36.98 o 11 2 1 597.80 623.86 29.72 o 12 2 1 774.57 817.34 35.56 o 13 2 1 1271.84 1262.34 52.35 o 14 2 1 328.78 385.00 32.81 o 15 2 1 300.32 321.94 68.76 o -14 3 1 105.07 121.17 31.28 o -13 3 1 285.52 286.62 26.11 o -12 3 1 528.40 546.49 31.16 o -11 3 1 400.14 385.80 23.23 o -10 3 1 2838.35 2771.22 70.61 o -9 3 1 565.74 522.93 22.71 o -8 3 1 2390.04 2278.66 57.33 o -7 3 1 1802.94 1801.10 39.56 o -6 3 1 6254.83 6390.64 119.43 o -5 3 1 1555.59 1538.46 27.05 o -4 3 1 3517.32 3473.90 57.29 o -3 3 1 3131.72 3367.73 66.14 o -2 3 1 6058.10 6300.61 103.19 o -1 3 1 9900.38 10666.49 190.02 o 0 3 1 57721.66 60974.39 1141.67 o 1 3 1 8954.68 9564.03 182.36 o 2 3 1 5310.94 5475.51 103.06 o 3 3 1 3555.12 3832.86 66.29 o 4 3 1 2764.77 2659.04 59.09 o 5 3 1 1316.78 1266.92 28.80 o 6 3 1 7059.83 7238.95 135.19 o 7 3 1 1834.52 1829.28 41.43 o 8 3 1 2647.31 2560.47 57.51 o 9 3 1 694.14 682.58 22.71 o 10 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46.48 o 14 4 1 113.88 154.11 30.51 o -14 5 1 195.93 205.98 29.73 o -13 5 1 343.06 298.35 28.83 o -12 5 1 318.68 305.64 26.48 o -11 5 1 677.29 722.70 34.90 o -10 5 1 150.17 151.58 16.61 o -9 5 1 886.72 881.59 29.92 o -8 5 1 1140.34 1064.75 26.34 o -7 5 1 402.85 378.48 14.32 o -6 5 1 2705.32 2634.28 49.59 o -5 5 1 2190.23 2257.03 41.24 o -4 5 1 5869.20 5963.33 105.18 o -3 5 1 1649.20 1747.81 30.23 o -2 5 1 1697.35 1669.58 30.69 o -1 5 1 342.29 355.69 9.86 o 0 5 1 3059.23 3158.87 61.22 o 1 5 1 606.70 557.43 22.58 o 2 5 1 1542.53 1473.74 31.78 o 3 5 1 1375.90 1441.58 31.07 o 4 5 1 5862.75 5913.61 105.18 o 5 5 1 1931.25 1990.23 39.49 o 6 5 1 2615.62 2492.43 54.06 o 7 5 1 408.36 365.40 15.00 o 8 5 1 811.88 745.18 26.18 o 9 5 1 706.89 682.86 29.01 o 10 5 1 52.09 61.54 16.02 o 11 5 1 764.91 781.71 35.88 o 12 5 1 424.26 440.99 28.21 o 13 5 1 383.43 430.28 31.29 o 14 5 1 223.90 226.58 30.48 o -14 6 1 640.40 675.04 45.88 o -13 6 1 519.14 536.69 45.11 o -12 6 1 1124.39 1145.61 51.31 o -11 6 1 461.68 467.14 28.25 o -10 6 1 1093.07 1125.23 43.23 o -9 6 1 967.85 933.01 32.82 o -8 6 1 486.63 492.52 20.01 o -7 6 1 572.18 527.44 18.19 o -6 6 1 2164.66 2138.44 42.08 o -5 6 1 932.58 939.80 20.82 o -4 6 1 12.46 6.92 4.36 o -3 6 1 664.69 646.64 14.41 o -2 6 1 209.33 224.20 8.10 o -1 6 1 1972.57 1965.39 40.66 o 0 6 1 4991.14 5371.73 103.00 o 1 6 1 1898.90 1912.74 37.47 o 2 6 1 162.65 184.20 7.74 o 3 6 1 657.38 616.17 14.53 o 4 6 1 5.21 5.20 5.26 o 5 6 1 935.77 935.98 22.42 o 6 6 1 2148.41 2102.05 48.27 o 7 6 1 522.99 489.02 18.18 o 8 6 1 500.99 501.85 21.48 o 9 6 1 1127.64 1093.47 39.44 o 10 6 1 1245.51 1264.36 47.04 o 11 6 1 377.42 396.64 26.85 o 12 6 1 1259.47 1272.30 48.83 o 13 6 1 453.23 434.46 33.31 o 14 6 1 709.67 816.22 45.46 o -13 7 1 822.33 868.97 50.84 o -12 7 1 128.26 141.66 22.02 o -11 7 1 951.79 927.15 43.23 o -10 7 1 1239.39 1244.61 49.85 o -9 7 1 1765.82 1780.70 60.28 o -8 7 1 333.59 318.61 16.94 o -7 7 1 559.42 544.20 20.24 o -6 7 1 881.14 857.24 22.12 o -5 7 1 695.05 669.92 17.18 o -4 7 1 140.17 150.80 7.61 o -3 7 1 2213.30 2366.05 45.32 o -2 7 1 12.42 9.81 4.46 o -1 7 1 330.52 340.13 11.28 o 0 7 1 198.32 195.38 8.47 o 1 7 1 296.98 300.97 11.43 o 2 7 1 21.46 20.01 5.68 o 3 7 1 2378.53 2512.81 45.55 o 4 7 1 91.06 92.71 7.92 o 5 7 1 665.24 608.13 18.41 o 6 7 1 801.50 808.03 23.91 o 7 7 1 514.90 509.99 21.48 o 8 7 1 251.03 255.45 17.08 o 9 7 1 2033.12 2098.17 57.32 o 10 7 1 1390.37 1356.98 44.14 o 11 7 1 752.04 752.00 37.79 o 12 7 1 143.27 142.75 24.01 o 13 7 1 898.68 968.17 46.69 o -13 8 1 204.38 158.06 42.75 o -12 8 1 755.23 812.48 55.06 o -11 8 1 121.60 149.89 31.28 o -10 8 1 1092.35 1090.21 42.46 o -9 8 1 66.65 57.52 12.63 o -8 8 1 116.81 110.45 12.07 o -7 8 1 1788.86 1711.49 41.95 o -6 8 1 556.33 556.08 17.66 o -5 8 1 2366.75 2352.64 48.66 o -4 8 1 479.85 471.14 13.98 o -3 8 1 1466.41 1420.61 30.08 o -2 8 1 1574.93 1564.23 32.18 o -1 8 1 222.41 187.65 9.55 o 0 8 1 384.85 346.51 12.44 o 1 8 1 305.32 277.55 10.51 o 2 8 1 1334.74 1272.07 32.03 o 3 8 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