#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241064.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_2241064 _cell_angle_alpha 79.600 _cell_angle_beta 85.158 _cell_angle_gamma 87.994 _cell_length_a 8.8469 _cell_length_b 11.2365 _cell_length_c 14.7528 _exptl_crystal_F_000 763.90 _reflns_d_resolution_high 0.8260 _cod_data_source_file hb7403Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1-multi in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.56 _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 22.33 34.06 6.52 o 2 0 0 18200.05 17926.62 216.36 o 3 0 0 76.46 121.48 11.81 o 4 0 0 1115.80 1310.42 39.89 o 5 0 0 1735.68 1767.24 41.70 o 6 0 0 3838.71 3676.31 88.53 o 7 0 0 8.75 227.64 50.03 o 8 0 0 153.70 122.58 58.20 o 9 0 0 444.99 485.68 71.26 o 10 0 0 12.21 57.60 76.77 o -10 1 0 0.66 -106.70 106.70 o -9 1 0 115.25 40.23 65.36 o -8 1 0 148.43 141.85 87.65 o -7 1 0 6603.00 6148.75 214.01 o -6 1 0 535.97 530.59 47.35 o -5 1 0 1844.44 1869.42 56.85 o -4 1 0 4197.92 4106.61 56.96 o -3 1 0 3007.13 3075.16 52.85 o -2 1 0 2994.40 2915.36 40.83 o -1 1 0 1321.86 1348.07 19.94 o 0 1 0 29.76 32.85 3.98 o 1 1 0 684.28 700.88 30.86 o 2 1 0 5576.86 5652.25 75.99 o 3 1 0 1026.73 1064.78 36.24 o 4 1 0 3673.66 3534.58 60.79 o 5 1 0 433.53 516.00 60.44 o 6 1 0 216.89 274.89 82.31 o 7 1 0 2757.14 2599.87 86.88 o 8 1 0 2418.90 2208.38 99.62 o 9 1 0 7.09 80.81 67.71 o 10 1 0 89.80 -34.72 78.01 o -10 2 0 5.25 -79.69 111.99 o -9 2 0 45.01 -72.78 92.94 o -8 2 0 37.66 -22.73 54.34 o -7 2 0 1364.46 1407.02 70.37 o -6 2 0 5816.57 5721.44 109.58 o -5 2 0 6859.77 6106.84 107.28 o -4 2 0 373.02 372.89 34.03 o -3 2 0 5067.64 5113.85 70.19 o -2 2 0 11545.26 12415.65 151.89 o -1 2 0 1887.70 2008.82 29.54 o 0 2 0 643.73 909.40 44.34 o 1 2 0 1.20 13.70 9.96 o 2 2 0 308.98 286.78 16.76 o 3 2 0 118.50 291.93 23.71 o 4 2 0 4606.91 4570.77 155.91 o 5 2 0 2302.89 2162.30 55.32 o 6 2 0 1869.63 1877.47 110.66 o 7 2 0 0.01 170.89 50.60 o 8 2 0 2280.35 2379.95 93.22 o 9 2 0 177.10 124.59 85.27 o 10 2 0 30.90 -2.40 94.54 o -10 3 0 1.74 34.21 111.51 o -9 3 0 264.38 294.54 99.65 o -8 3 0 0.84 -14.53 80.88 o -7 3 0 354.37 396.10 47.67 o -6 3 0 443.16 581.40 46.93 o -5 3 0 4991.48 4830.45 76.47 o -4 3 0 1042.28 922.64 34.31 o -3 3 0 34.08 17.12 13.53 o -2 3 0 3.55 41.86 14.42 o -1 3 0 22372.56 23699.83 283.75 o 0 3 0 1686.66 1886.71 65.13 o 1 3 0 76488.02 76973.81 1036.51 o 2 3 0 966.80 993.55 35.94 o 3 3 0 1085.79 892.15 31.13 o 4 3 0 1371.35 1274.43 61.72 o 5 3 0 872.50 954.93 48.38 o 6 3 0 2714.34 2891.76 163.82 o 7 3 0 1458.80 1502.81 97.20 o 8 3 0 55.12 19.78 74.18 o 9 3 0 224.26 326.40 180.02 o 10 3 0 39.75 -49.03 97.74 o -10 4 0 42.99 27.63 111.83 o -9 4 0 227.57 203.75 97.84 o -8 4 0 92.59 57.59 116.90 o -7 4 0 993.74 1081.67 96.38 o -6 4 0 2585.95 2727.51 74.55 o -5 4 0 908.32 787.91 37.11 o -4 4 0 3000.95 3101.40 59.53 o -3 4 0 586.45 620.84 27.45 o -2 4 0 154.50 189.42 20.12 o -1 4 0 5738.46 5412.58 73.87 o 0 4 0 28103.13 27832.79 333.94 o 1 4 0 1499.97 1543.56 39.41 o 2 4 0 4042.79 3629.68 70.55 o 3 4 0 13730.73 12453.27 189.39 o 4 4 0 75.75 66.38 23.34 o 5 4 0 478.39 538.52 60.46 o 6 4 0 430.57 488.62 49.64 o 7 4 0 28.17 -1.28 67.23 o 8 4 0 144.58 208.90 82.71 o 9 4 0 468.82 535.50 102.45 o 10 4 0 28.34 82.49 238.66 o -9 5 0 3.21 -115.89 181.52 o -8 5 0 44.80 138.80 159.47 o -7 5 0 382.32 394.58 74.82 o -6 5 0 588.79 611.71 92.17 o -5 5 0 2066.70 2291.14 81.03 o -4 5 0 3699.17 3400.36 82.78 o -3 5 0 4411.45 4752.04 73.04 o -2 5 0 156.36 153.85 17.38 o -1 5 0 8313.75 8703.88 114.18 o 0 5 0 1635.19 1634.96 35.76 o 1 5 0 3940.60 4213.09 75.82 o 2 5 0 1952.35 1772.47 51.68 o 3 5 0 5.75 66.84 29.85 o 4 5 0 2180.33 2139.07 66.24 o 5 5 0 59.79 60.17 41.23 o 6 5 0 451.70 479.09 51.95 o 7 5 0 1220.59 1299.36 185.73 o 8 5 0 262.81 316.59 89.96 o 9 5 0 325.46 343.71 99.66 o -9 6 0 5.43 -103.68 103.68 o -8 6 0 132.99 99.82 86.89 o -7 6 0 25.34 128.06 75.99 o -6 6 0 620.59 709.83 74.05 o -5 6 0 3180.94 3422.65 88.00 o -4 6 0 2591.58 2614.91 57.56 o -3 6 0 7604.87 7498.88 106.80 o -2 6 0 2148.83 2099.76 46.64 o -1 6 0 1929.03 1964.19 43.84 o 0 6 0 9528.29 9094.05 121.04 o 1 6 0 2286.26 2100.47 83.93 o 2 6 0 10423.85 10172.72 161.22 o 3 6 0 284.18 329.71 37.86 o 4 6 0 654.96 673.91 50.59 o 5 6 0 2484.50 2410.55 108.87 o 6 6 0 602.66 612.80 138.32 o 7 6 0 1016.63 1249.96 124.04 o 8 6 0 483.79 598.74 98.74 o 9 6 0 5.70 164.66 102.00 o -8 7 0 365.27 423.50 96.07 o -7 7 0 5.33 95.94 123.69 o -6 7 0 1571.02 1465.95 102.77 o -5 7 0 2493.25 2585.33 85.91 o -4 7 0 260.25 306.43 52.75 o -3 7 0 5480.30 5508.22 88.53 o -2 7 0 11.03 -25.73 28.35 o -1 7 0 5462.42 5269.79 86.86 o 0 7 0 2288.19 2199.80 49.73 o 1 7 0 11920.88 11099.13 172.95 o 2 7 0 1989.49 1897.85 94.48 o 3 7 0 920.20 963.27 60.16 o 4 7 0 1440.44 1562.40 72.28 o 5 7 0 1297.30 1350.92 74.21 o 6 7 0 1156.47 1116.47 93.52 o 7 7 0 3.80 -79.22 172.79 o 8 7 0 1.03 -91.56 91.56 o 9 7 0 1.64 8.24 105.63 o -8 8 0 110.85 111.76 97.25 o -7 8 0 173.93 283.60 167.39 o -6 8 0 216.54 239.84 90.01 o -5 8 0 3.10 12.59 51.90 o -4 8 0 38.26 11.20 58.48 o -3 8 0 788.86 868.21 60.38 o -2 8 0 1058.53 972.92 46.16 o -1 8 0 1014.60 1019.77 46.00 o 0 8 0 448.98 491.66 37.04 o 1 8 0 246.39 328.29 37.80 o 2 8 0 281.87 334.30 42.36 o 3 8 0 2715.31 2791.53 84.19 o 4 8 0 432.84 466.53 53.58 o 5 8 0 83.94 -9.55 51.82 o 6 8 0 230.96 295.47 65.14 o 7 8 0 146.05 102.78 88.51 o 8 8 0 38.39 -140.46 140.46 o -7 9 0 2.50 66.35 91.47 o -6 9 0 488.24 463.95 88.75 o -5 9 0 100.32 171.51 112.14 o -4 9 0 2460.85 2494.91 121.39 o -3 9 0 53.14 147.97 49.19 o -2 9 0 1078.90 1088.97 86.34 o -1 9 0 202.94 376.08 39.57 o 0 9 0 2548.64 2491.73 79.58 o 1 9 0 5.61 169.08 71.63 o 2 9 0 840.41 898.19 68.81 o 3 9 0 171.82 175.84 51.64 o 4 9 0 84.60 28.53 54.19 o 5 9 0 866.21 785.76 69.56 o 6 9 0 144.32 139.98 65.76 o 7 9 0 483.33 769.04 130.88 o 8 9 0 45.58 -38.76 158.35 o -6 10 0 6.96 46.65 91.72 o -5 10 0 348.12 270.87 84.70 o -4 10 0 1193.67 1142.64 99.98 o -3 10 0 478.68 454.72 73.08 o -2 10 0 5113.58 4819.66 144.33 o -1 10 0 87.34 100.60 63.50 o 0 10 0 3569.26 3708.99 93.65 o 1 10 0 464.80 517.56 52.93 o 2 10 0 1183.14 1022.96 75.26 o 3 10 0 268.46 248.56 58.44 o 4 10 0 297.51 337.21 65.21 o 5 10 0 53.26 56.77 65.59 o 6 10 0 349.93 361.33 95.68 o 7 10 0 291.51 474.36 168.47 o -5 11 0 0.29 -78.50 109.48 o -4 11 0 332.74 350.28 87.66 o -3 11 0 0.22 4.22 75.93 o -2 11 0 96.41 174.10 75.77 o -1 11 0 46.54 36.88 71.66 o 0 11 0 80.71 61.45 73.50 o 1 11 0 358.36 421.13 58.34 o 2 11 0 383.60 515.61 63.66 o 3 11 0 34.31 -36.94 62.65 o 4 11 0 715.22 890.04 79.32 o 5 11 0 528.52 689.66 81.19 o 6 11 0 7.61 45.57 99.17 o -4 12 0 101.99 98.23 92.13 o -3 12 0 496.07 577.47 96.60 o -2 12 0 130.21 273.30 88.16 o -1 12 0 0.35 6.47 82.24 o 0 12 0 4.21 270.43 86.33 o 1 12 0 335.00 301.56 145.83 o 2 12 0 307.91 405.64 70.38 o 3 12 0 62.11 116.13 139.59 o 4 12 0 160.65 168.68 77.74 o -2 13 0 294.26 317.15 98.48 o -1 13 0 1998.16 2402.58 145.71 o 0 13 0 20.16 3.07 94.52 o 1 13 0 588.17 760.54 165.38 o 2 13 0 182.52 357.87 101.12 o -1 -13 1 0.08 140.19 96.52 o 0 -13 1 192.83 217.96 97.69 o 1 -13 1 159.82 342.22 126.55 o -4 -12 1 992.71 952.08 88.43 o -3 -12 1 0.01 -70.63 70.63 o -2 -12 1 505.37 439.77 71.85 o -1 -12 1 18.32 48.95 61.80 o 0 -12 1 2148.06 2372.72 141.16 o 1 -12 1 117.74 105.84 84.86 o 2 -12 1 216.39 220.01 101.21 o 3 -12 1 360.37 408.76 92.92 o 4 -12 1 136.39 102.42 92.76 o -5 -11 1 308.20 289.51 81.44 o -4 -11 1 54.09 88.92 68.40 o -3 -11 1 373.60 288.74 66.42 o -2 -11 1 9.53 -19.26 57.56 o -1 -11 1 46.28 133.63 55.92 o 0 -11 1 1202.45 1202.73 77.58 o 1 -11 1 882.53 1168.05 100.71 o 2 -11 1 1752.24 1430.46 112.39 o 3 -11 1 83.52 109.91 78.78 o 4 -11 1 558.76 528.49 187.36 o 5 -11 1 81.80 8.04 107.39 o -7 -10 1 47.66 201.73 185.97 o -6 -10 1 423.50 551.40 92.64 o -5 -10 1 20.15 54.65 67.37 o -4 -10 1 0.52 18.74 60.68 o -3 -10 1 4.06 -54.52 54.52 o -2 -10 1 406.79 440.75 56.94 o -1 -10 1 129.62 34.19 47.70 o 0 -10 1 95.80 168.72 60.17 o 1 -10 1 295.65 279.87 45.91 o 2 -10 1 1578.91 1488.79 249.01 o 3 -10 1 103.20 53.81 66.88 o 4 -10 1 477.73 518.64 79.07 o 5 -10 1 10.51 44.35 78.83 o 6 -10 1 593.83 577.32 98.00 o -7 -9 1 109.85 146.32 167.50 o -6 -9 1 59.48 88.90 79.55 o -5 -9 1 2783.00 3132.89 206.99 o -4 -9 1 117.17 96.71 54.21 o -3 -9 1 1825.76 1620.62 80.70 o -2 -9 1 280.99 351.58 49.15 o -1 -9 1 592.20 720.77 55.22 o 0 -9 1 2251.24 2173.46 70.68 o 1 -9 1 4822.93 4667.66 98.91 o 2 -9 1 228.39 203.28 39.40 o 3 -9 1 716.60 828.92 72.88 o 4 -9 1 370.88 369.83 58.31 o 5 -9 1 104.15 87.73 74.65 o 6 -9 1 454.38 365.86 86.88 o 7 -9 1 371.52 274.26 94.78 o -8 -8 1 0.23 -98.06 130.03 o -7 -8 1 41.63 105.78 91.43 o -6 -8 1 2031.91 2438.14 127.41 o -5 -8 1 163.80 155.53 56.03 o -4 -8 1 3565.49 3341.77 96.81 o -3 -8 1 377.61 391.36 48.76 o -2 -8 1 98.21 99.75 65.96 o -1 -8 1 164.02 226.72 37.16 o 0 -8 1 2275.04 2134.93 64.17 o 1 -8 1 421.07 481.54 37.23 o 2 -8 1 567.34 732.84 41.57 o 3 -8 1 1061.40 1061.19 50.47 o 4 -8 1 94.39 3.62 49.23 o 5 -8 1 64.66 61.85 67.76 o 6 -8 1 370.65 273.26 80.57 o 7 -8 1 3.84 65.94 123.81 o 8 -8 1 19.05 89.78 97.37 o -9 -7 1 0.58 -89.19 101.99 o -8 -7 1 1.52 -48.76 100.25 o -7 -7 1 5.59 29.55 83.39 o -6 -7 1 200.37 171.21 80.22 o -5 -7 1 27.91 81.86 50.85 o -4 -7 1 875.41 1015.59 66.31 o -3 -7 1 875.67 992.53 61.51 o -2 -7 1 594.87 535.36 55.12 o -1 -7 1 686.17 607.66 44.35 o 0 -7 1 284.44 312.72 25.42 o 1 -7 1 1404.69 1339.20 44.62 o 2 -7 1 1938.45 1861.77 49.79 o 3 -7 1 5119.81 5217.08 92.65 o 4 -7 1 6995.49 7068.43 109.52 o 5 -7 1 36.45 -10.25 60.97 o 6 -7 1 12.34 179.67 70.66 o 7 -7 1 149.49 150.01 81.80 o 8 -7 1 33.07 114.86 128.37 o -9 -6 1 155.97 228.18 122.07 o -8 -6 1 44.49 -68.23 89.61 o -7 -6 1 17.61 30.13 149.96 o -6 -6 1 1320.51 1374.56 115.79 o -5 -6 1 9.36 180.25 46.78 o -4 -6 1 4894.01 4663.16 101.86 o -3 -6 1 656.35 678.70 49.06 o -2 -6 1 420.04 490.62 35.58 o -1 -6 1 5079.46 5177.00 93.65 o 0 -6 1 28.32 28.44 18.76 o 1 -6 1 10614.34 10032.34 133.47 o 2 -6 1 4005.06 4002.06 67.52 o 3 -6 1 146.60 274.77 25.92 o 4 -6 1 2247.94 2288.87 63.41 o 5 -6 1 84.48 60.37 31.03 o 6 -6 1 1694.32 1420.93 102.99 o 7 -6 1 363.51 430.48 80.72 o 8 -6 1 826.17 929.41 101.15 o 9 -6 1 141.32 290.31 104.73 o -9 -5 1 104.77 54.13 96.44 o -8 -5 1 19.68 35.01 84.63 o -7 -5 1 50.06 92.06 75.61 o -6 -5 1 1611.24 1828.21 81.01 o -5 -5 1 5225.99 5552.24 165.50 o -4 -5 1 75.88 357.07 39.96 o -3 -5 1 8089.24 7633.34 178.52 o -2 -5 1 6131.74 5836.65 102.21 o -1 -5 1 2946.07 2897.31 60.72 o 0 -5 1 3188.60 3115.82 51.86 o 1 -5 1 3366.09 3337.54 55.12 o 2 -5 1 63.95 168.61 18.57 o 3 -5 1 278.70 345.37 23.72 o 4 -5 1 2132.75 2002.89 49.56 o 5 -5 1 365.29 379.99 30.90 o 6 -5 1 317.00 329.50 40.28 o 7 -5 1 375.32 545.16 77.36 o 8 -5 1 55.47 -27.10 83.55 o 9 -5 1 2.62 34.90 98.03 o -10 -4 1 291.78 181.09 171.33 o -9 -4 1 568.62 568.05 139.34 o -8 -4 1 11.20 9.81 80.69 o -7 -4 1 288.55 324.06 81.47 o -6 -4 1 2.60 85.28 45.45 o -5 -4 1 1266.76 1173.95 52.59 o -4 -4 1 406.64 381.22 46.77 o -3 -4 1 5700.76 5290.67 96.99 o -2 -4 1 977.00 1078.47 40.76 o -1 -4 1 2585.42 2268.93 48.89 o 0 -4 1 3429.30 3847.85 56.78 o 1 -4 1 112.70 316.58 19.27 o 2 -4 1 2340.85 2159.64 40.84 o 3 -4 1 7472.95 7644.48 103.91 o 4 -4 1 2491.58 2429.44 52.37 o 5 -4 1 4193.24 4166.69 71.70 o 6 -4 1 999.62 1086.24 58.31 o 7 -4 1 293.11 447.55 81.90 o 8 -4 1 12.42 32.18 79.66 o 9 -4 1 78.27 220.73 100.71 o 10 -4 1 140.52 150.80 159.78 o -10 -3 1 246.91 348.62 104.89 o -9 -3 1 203.85 195.22 88.20 o -8 -3 1 589.95 593.09 86.55 o -7 -3 1 129.45 100.67 52.21 o -6 -3 1 1133.82 1156.89 85.11 o -5 -3 1 108.87 183.92 30.80 o -4 -3 1 180.36 209.39 25.24 o -3 -3 1 999.06 847.57 41.17 o -2 -3 1 1741.59 1469.55 41.46 o -1 -3 1 13224.70 12852.14 183.45 o 0 -3 1 9504.14 9092.05 114.04 o 1 -3 1 1618.37 1760.01 31.53 o 2 -3 1 11204.95 11780.18 149.21 o 3 -3 1 13856.94 14438.15 214.09 o 4 -3 1 5833.59 6146.75 87.42 o 5 -3 1 6147.21 5802.21 87.34 o 6 -3 1 119.06 241.35 37.96 o 7 -3 1 3270.29 3262.70 88.22 o 8 -3 1 798.88 943.34 119.37 o 9 -3 1 93.81 163.09 97.09 o 10 -3 1 42.61 -110.58 110.58 o -10 -2 1 110.96 32.25 142.24 o -9 -2 1 190.55 135.12 156.92 o -8 -2 1 297.14 329.71 62.06 o -7 -2 1 70.51 100.22 51.92 o -6 -2 1 3933.06 4093.05 97.71 o -5 -2 1 3761.02 3692.96 71.88 o -4 -2 1 12789.48 12589.73 166.41 o -3 -2 1 3021.49 2673.60 49.88 o -2 -2 1 19066.60 17246.84 300.31 o -1 -2 1 283.07 279.95 15.09 o 0 -2 1 2437.24 2885.67 39.84 o 1 -2 1 25295.13 28710.45 501.55 o 2 -2 1 341.73 621.74 19.69 o 3 -2 1 4207.48 4190.10 59.99 o 4 -2 1 157.51 228.30 20.41 o 5 -2 1 10.31 67.49 26.93 o 6 -2 1 1270.02 1279.62 61.05 o 7 -2 1 239.73 420.13 47.75 o 8 -2 1 70.89 106.51 53.83 o 9 -2 1 2.41 -63.23 63.23 o 10 -2 1 0.46 -82.14 108.74 o -10 -1 1 0.16 -18.09 129.91 o -9 -1 1 1058.73 1104.54 86.60 o -8 -1 1 286.74 348.14 62.00 o -7 -1 1 620.60 647.82 120.81 o -6 -1 1 1199.01 1168.16 64.55 o -5 -1 1 2.63 5.31 25.01 o -4 -1 1 1084.61 1256.67 39.85 o -3 -1 1 12.22 3.74 15.09 o -2 -1 1 28237.57 26497.62 319.38 o -1 -1 1 6583.59 6571.90 175.52 o 0 -1 1 195.88 279.49 8.06 o 1 -1 1 24804.01 28545.88 426.16 o 2 -1 1 1009.21 913.60 26.57 o 3 -1 1 2404.14 2629.04 55.94 o 4 -1 1 7865.54 7486.72 119.83 o 5 -1 1 720.10 746.08 50.13 o 6 -1 1 922.32 876.71 55.04 o 7 -1 1 57.89 147.52 46.06 o 8 -1 1 560.54 558.92 60.49 o 9 -1 1 191.64 141.80 67.12 o 10 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