#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240653.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_2240653 _cell_angle_alpha 90.000 _cell_angle_beta 90.208 _cell_angle_gamma 90.000 _cell_length_a 3.7978 _cell_length_b 10.5567 _cell_length_c 18.0366 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7314 _cod_data_source_file wm5143Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gl608_2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 3655.68 3990.19 110.90 o 4 0 0 1408.81 1512.02 105.40 o 1 1 0 2687.02 3047.69 47.49 o 2 1 0 1209.14 1345.65 37.20 o 3 1 0 450.37 513.42 35.88 o 4 1 0 806.20 841.18 55.85 o 0 2 0 6479.97 4877.03 110.27 o 1 2 0 8220.17 9316.27 77.73 o 2 2 0 1365.64 1359.19 39.20 o 3 2 0 471.26 498.98 28.66 o 4 2 0 219.30 244.11 31.02 o 1 3 0 547.45 591.62 13.68 o 2 3 0 2.05 7.33 4.71 o 3 3 0 1000.29 1019.75 40.34 o 4 3 0 35.42 8.86 11.62 o 0 4 0 220.90 189.72 30.52 o 1 4 0 7685.44 7954.75 80.95 o 2 4 0 36.83 25.37 4.75 o 3 4 0 730.13 739.37 33.95 o 4 4 0 41.18 23.23 14.01 o 1 5 0 2303.63 2386.52 26.53 o 2 5 0 1035.28 1169.56 34.43 o 3 5 0 469.04 451.63 26.59 o 4 5 0 114.98 116.92 23.15 o 0 6 0 6412.95 5886.07 180.14 o 1 6 0 2746.12 2492.93 72.90 o 2 6 0 936.30 954.45 24.76 o 3 6 0 684.69 653.05 31.76 o 4 6 0 152.46 139.32 23.53 o 1 7 0 26.52 22.31 4.05 o 2 7 0 1056.08 1071.18 30.10 o 3 7 0 4.96 3.60 7.14 o 4 7 0 336.90 285.91 53.46 o 0 8 0 1401.50 1289.60 90.91 o 1 8 0 502.39 426.58 21.20 o 2 8 0 1167.44 1087.31 30.87 o 3 8 0 106.47 97.25 16.91 o 4 8 0 97.40 30.02 18.15 o 1 9 0 671.81 610.30 54.52 o 2 9 0 357.99 303.19 18.01 o 3 9 0 6.42 5.55 13.28 o 0 10 0 32.20 60.41 24.90 o 1 10 0 1345.01 1289.05 105.22 o 2 10 0 239.90 225.66 24.97 o 1 11 0 148.47 163.19 32.38 o 2 11 0 6.36 -16.93 115.69 o 0 12 0 22.74 58.49 28.78 o 1 12 0 402.63 571.30 100.20 o -3 0 1 514.80 540.65 51.95 o -1 0 1 2760.52 2966.07 68.16 o 1 0 1 4356.38 4497.07 84.81 o 3 0 1 2916.49 2917.98 120.31 o -4 1 1 92.90 69.67 18.89 o -3 1 1 1503.88 1534.34 62.22 o -2 1 1 410.51 415.39 21.13 o -1 1 1 24201.10 26180.37 142.19 o 1 1 1 104.80 94.13 9.07 o 2 1 1 0.25 5.60 6.12 o 3 1 1 27.06 7.09 20.74 o 4 1 1 7.37 6.23 32.96 o -4 2 1 17.34 2.82 28.44 o -3 2 1 604.47 610.73 32.10 o -2 2 1 1087.97 1062.82 32.79 o -1 2 1 2619.17 2857.60 34.41 o 0 2 1 6750.86 5212.16 80.23 o 1 2 1 8519.59 9333.54 60.79 o 2 2 1 5113.54 5212.61 148.67 o 3 2 1 1012.46 1052.33 53.52 o 4 2 1 867.07 885.42 57.07 o -4 3 1 538.15 496.59 42.57 o -3 3 1 340.05 346.93 29.45 o -2 3 1 1576.48 1565.36 39.22 o -1 3 1 73.91 61.21 4.76 o 0 3 1 4804.33 4075.07 70.48 o 1 3 1 0.18 3.00 2.29 o 2 3 1 1892.42 2135.52 46.21 o 3 3 1 462.77 447.72 27.23 o 4 3 1 318.67 265.80 31.74 o -4 4 1 76.96 56.82 18.96 o -3 4 1 108.92 96.43 13.44 o -2 4 1 2420.82 2466.95 39.33 o -1 4 1 4.09 4.06 2.43 o 0 4 1 10146.01 9291.75 210.59 o 1 4 1 1434.01 1524.70 22.26 o 2 4 1 5458.67 5658.96 87.11 o 3 4 1 49.64 31.74 8.33 o 4 4 1 788.19 763.77 51.81 o -4 5 1 693.33 696.92 73.90 o -3 5 1 178.58 142.52 15.18 o -2 5 1 1677.71 1820.91 38.04 o -1 5 1 183.96 150.53 8.34 o 0 5 1 1426.51 1428.17 59.83 o 1 5 1 58.57 68.34 4.82 o 2 5 1 3.08 1.53 3.53 o 3 5 1 22.46 13.42 7.11 o 4 5 1 82.90 69.45 19.36 o -4 6 1 30.60 3.66 46.50 o -3 6 1 148.31 127.29 14.62 o -2 6 1 56.01 60.87 6.75 o -1 6 1 1483.32 1419.11 35.53 o 0 6 1 2891.67 2795.24 88.24 o 1 6 1 5619.02 5567.61 64.19 o 2 6 1 662.97 679.51 21.08 o 3 6 1 786.47 760.05 34.52 o 4 6 1 252.98 217.26 30.43 o -4 7 1 39.34 18.32 20.87 o -3 7 1 687.66 712.03 55.66 o -2 7 1 102.69 99.94 9.77 o -1 7 1 1091.84 1151.81 35.05 o 0 7 1 20.42 44.19 15.79 o 1 7 1 139.20 148.71 8.65 o 2 7 1 11.30 7.10 4.29 o 3 7 1 181.52 150.57 15.78 o 4 7 1 18.76 8.51 13.20 o -4 8 1 1.94 14.61 18.30 o -3 8 1 201.06 164.90 27.28 o -2 8 1 283.60 287.10 16.21 o -1 8 1 1569.72 1577.28 35.44 o 0 8 1 428.33 459.82 39.39 o 1 8 1 5631.72 5473.27 74.01 o 2 8 1 9.91 3.73 5.05 o 3 8 1 769.58 790.05 44.72 o 4 8 1 51.63 53.80 24.99 o -3 9 1 439.45 441.42 40.46 o -2 9 1 554.36 600.36 39.76 o -1 9 1 102.65 100.43 9.25 o 0 9 1 596.93 643.66 47.89 o 1 9 1 2.45 2.17 2.49 o 2 9 1 15.37 17.00 6.52 o 3 9 1 302.26 301.70 33.42 o -2 10 1 227.69 250.54 26.71 o -1 10 1 385.85 361.40 92.30 o 0 10 1 1415.70 1460.85 73.32 o 1 10 1 573.66 541.91 67.22 o 2 10 1 396.60 421.93 33.61 o -2 11 1 202.94 229.34 309.64 o -1 11 1 53.76 -5.82 33.44 o 0 11 1 97.80 100.39 22.88 o 1 11 1 2.63 21.43 19.46 o 2 11 1 46.57 39.99 79.88 o -1 12 1 23.67 7.92 25.19 o 0 12 1 830.88 805.59 59.07 o 1 12 1 124.78 199.74 55.07 o -4 0 2 0.70 17.66 21.15 o -2 0 2 385.15 505.33 40.27 o 2 0 2 3335.96 3392.34 104.62 o 4 0 2 1323.20 1348.51 99.50 o -4 1 2 697.92 785.30 54.21 o -3 1 2 245.10 230.09 25.53 o -2 1 2 3173.47 3354.08 59.37 o -1 1 2 420.54 475.34 19.88 o 0 1 2 203.95 129.02 9.45 o 1 1 2 1069.50 1245.51 32.67 o 2 1 2 536.48 594.26 25.34 o 3 1 2 7.65 -4.41 10.16 o 4 1 2 270.66 268.43 32.85 o -4 2 2 19.76 -3.33 14.84 o -3 2 2 131.84 104.12 18.24 o -2 2 2 811.71 857.85 29.77 o -1 2 2 1880.12 1940.01 28.61 o 0 2 2 3437.19 3012.24 71.12 o 1 2 2 5384.78 5673.33 48.82 o 2 2 2 4637.82 4897.43 91.16 o 3 2 2 1181.71 1201.21 54.84 o 4 2 2 455.82 475.16 42.35 o -4 3 2 345.98 357.74 37.34 o -3 3 2 4050.94 4288.76 118.66 o -2 3 2 601.30 607.21 21.97 o -1 3 2 2151.35 2353.33 28.59 o 0 3 2 2004.16 1748.52 20.03 o 1 3 2 5194.62 5690.19 44.37 o 2 3 2 1.84 -1.95 4.74 o 3 3 2 6.24 0.46 9.92 o 4 3 2 12.18 30.07 13.79 o -4 4 2 6.38 1.90 14.04 o -3 4 2 90.36 86.27 12.84 o -2 4 2 177.21 157.14 10.55 o -1 4 2 2444.30 2458.64 33.82 o 0 4 2 43.80 44.88 4.72 o 1 4 2 8624.16 8984.06 72.47 o 2 4 2 200.14 228.86 11.60 o 3 4 2 2615.33 2528.43 62.98 o 4 4 2 8.17 27.06 15.67 o -4 5 2 86.35 83.64 28.05 o -3 5 2 1004.96 1014.72 39.86 o -2 5 2 1016.03 1007.12 24.03 o -1 5 2 3017.91 2892.99 52.58 o 0 5 2 2368.93 2503.64 51.33 o 1 5 2 769.96 675.41 15.88 o 2 5 2 137.07 160.55 10.58 o 3 5 2 5.09 13.67 7.68 o 4 5 2 4.37 19.67 22.30 o -4 6 2 0.08 5.23 10.93 o -3 6 2 0.26 -8.31 8.31 o -2 6 2 706.15 686.03 24.60 o -1 6 2 741.73 830.91 16.57 o 0 6 2 1308.70 1263.17 59.19 o 1 6 2 302.93 294.91 10.59 o 2 6 2 2081.22 2011.80 36.59 o 3 6 2 600.06 581.20 31.11 o 4 6 2 565.26 572.18 56.76 o -4 7 2 428.14 421.14 37.89 o -3 7 2 147.69 146.14 19.98 o -2 7 2 1846.68 1836.19 40.31 o -1 7 2 138.85 116.62 11.57 o 0 7 2 1856.82 1828.37 73.71 o 1 7 2 5.26 0.91 2.06 o 2 7 2 108.95 102.83 8.64 o 3 7 2 0.41 -0.29 7.82 o 4 7 2 2.14 6.97 11.24 o -4 8 2 4.23 -22.13 22.13 o -3 8 2 4.33 -6.18 9.34 o -2 8 2 1411.86 1500.26 35.98 o -1 8 2 96.93 101.75 12.92 o 0 8 2 1183.22 1166.68 61.18 o 1 8 2 199.86 219.67 11.89 o 2 8 2 2445.91 2613.18 64.99 o 3 8 2 15.37 -10.96 10.96 o 4 8 2 380.80 383.26 57.28 o -3 9 2 50.24 79.02 19.98 o -2 9 2 1019.57 956.75 43.38 o -1 9 2 211.22 192.54 13.17 o 0 9 2 3035.79 2889.90 99.41 o 1 9 2 8.99 4.75 2.96 o 2 9 2 40.45 32.37 8.49 o 3 9 2 4.94 19.87 11.01 o -2 10 2 139.02 151.78 21.14 o -1 10 2 303.68 302.65 19.22 o 0 10 2 256.93 266.27 33.16 o 1 10 2 801.86 802.05 152.52 o 2 10 2 652.83 571.42 40.56 o -2 11 2 11.77 -22.93 42.24 o -1 11 2 791.74 856.23 102.31 o 0 11 2 5.15 18.18 16.54 o 1 11 2 381.53 471.36 58.09 o 2 11 2 0.05 -14.21 30.07 o -1 12 2 328.05 387.39 76.65 o 0 12 2 13.59 35.04 16.74 o 1 12 2 467.76 593.85 84.24 o -3 0 3 150.08 148.79 28.04 o -1 0 3 46026.24 47141.93 294.70 o 1 0 3 3468.14 4175.18 88.79 o 3 0 3 7416.99 7631.70 194.95 o -4 1 3 201.04 189.05 29.10 o -3 1 3 1629.07 1784.15 67.51 o -2 1 3 3297.42 3707.74 64.26 o -1 1 3 11235.75 11741.76 82.54 o 0 1 3 43.35 41.76 4.42 o 1 1 3 3036.17 3237.84 55.41 o 2 1 3 19.74 17.54 6.02 o 3 1 3 300.15 298.92 28.62 o 4 1 3 32.65 29.65 15.24 o -4 2 3 227.65 259.50 32.84 o -3 2 3 62.82 47.31 11.85 o -2 2 3 252.92 289.75 18.27 o -1 2 3 267.28 279.73 13.69 o 0 2 3 1893.67 1787.21 32.32 o 1 2 3 673.29 659.01 18.36 o 2 2 3 2027.10 2096.32 47.70 o 3 2 3 1545.31 1623.85 63.66 o 4 2 3 747.04 785.97 54.09 o -4 3 3 698.92 690.49 50.94 o -3 3 3 148.48 147.04 21.29 o -2 3 3 4929.80 5325.40 68.03 o -1 3 3 623.78 662.42 20.91 o 0 3 3 8162.08 7582.25 56.69 o 1 3 3 2754.06 3024.60 33.91 o 2 3 3 1864.82 1951.28 35.95 o 3 3 3 67.77 84.07 16.45 o 4 3 3 15.76 21.46 14.46 o -4 4 3 319.88 298.65 34.78 o -3 4 3 21.08 12.06 9.71 o -2 4 3 33.33 38.04 5.03 o -1 4 3 4.37 6.83 3.39 o 0 4 3 1880.84 1774.02 27.14 o 1 4 3 108.48 111.05 7.03 o 2 4 3 2084.10 2121.03 37.67 o 3 4 3 86.93 90.26 19.85 o 4 4 3 1158.10 1131.38 97.03 o -4 5 3 368.01 341.64 35.40 o -3 5 3 948.51 952.68 49.76 o -2 5 3 4704.24 4737.88 127.39 o -1 5 3 1279.78 1322.59 25.66 o 0 5 3 998.51 881.10 13.72 o 1 5 3 11.58 13.99 3.36 o 2 5 3 1323.51 1342.76 30.58 o 3 5 3 103.86 96.04 13.68 o 4 5 3 22.64 32.69 16.02 o -4 6 3 3.43 -15.01 15.32 o -3 6 3 184.30 142.15 22.01 o -2 6 3 16.64 6.88 4.27 o -1 6 3 881.72 857.91 19.26 o 0 6 3 1579.55 1517.18 23.64 o 1 6 3 921.57 907.38 19.84 o 2 6 3 1335.03 1345.89 30.54 o 3 6 3 964.98 1011.80 40.12 o 4 6 3 613.20 565.35 45.49 o -4 7 3 9.51 15.65 28.67 o -3 7 3 1752.59 1676.45 62.20 o -2 7 3 13.88 -0.40 6.91 o -1 7 3 2679.26 2558.86 53.82 o 0 7 3 460.54 412.67 23.52 o 1 7 3 1584.98 1592.12 36.25 o 2 7 3 141.94 157.45 11.17 o 3 7 3 148.60 118.48 15.56 o 4 7 3 0.05 -10.30 36.56 o -4 8 3 22.44 70.11 26.65 o -3 8 3 125.11 125.27 18.19 o -2 8 3 37.14 28.47 6.57 o -1 8 3 5.74 5.48 3.37 o 0 8 3 545.83 522.38 41.95 o 1 8 3 1054.04 1046.80 34.08 o 2 8 3 158.05 159.55 16.31 o 3 8 3 768.10 780.17 67.47 o 4 8 3 71.78 114.68 36.70 o -3 9 3 852.98 796.37 53.26 o -2 9 3 993.70 995.07 60.85 o -1 9 3 905.75 918.04 40.31 o 0 9 3 16.04 25.80 14.91 o 1 9 3 949.75 953.55 21.31 o 2 9 3 480.54 508.27 26.49 o 3 9 3 64.81 30.93 10.49 o -2 10 3 8.83 -5.68 10.34 o -1 10 3 89.50 76.47 12.14 o 0 10 3 655.44 593.67 47.51 o 1 10 3 179.97 165.44 29.95 o 2 10 3 569.20 574.54 251.02 o -2 11 3 748.36 1208.40 2033.40 o -1 11 3 11.96 24.38 15.84 o 0 11 3 582.61 609.66 52.44 o 1 11 3 26.88 45.60 19.97 o 2 11 3 449.85 610.38 179.11 o -1 12 3 0.24 9.18 20.18 o 0 12 3 59.55 42.88 19.10 o 1 12 3 9.96 10.56 34.32 o -4 0 4 387.97 414.26 57.61 o -2 0 4 3178.11 3515.35 111.12 o 0 0 4 375.19 267.44 30.23 o 2 0 4 1310.31 1241.58 66.14 o 4 0 4 1571.42 1568.36 108.97 o -4 1 4 363.29 478.81 43.63 o -3 1 4 276.69 307.71 30.13 o -2 1 4 15037.00 16642.85 118.58 o -1 1 4 2471.11 2395.31 38.94 o 0 1 4 9140.12 7228.38 55.49 o 1 1 4 2062.06 2123.60 36.44 o 2 1 4 8216.26 9147.91 104.16 o 3 1 4 765.79 800.70 46.47 o 4 1 4 169.32 188.51 28.73 o -4 2 4 140.69 166.39 27.07 o -3 2 4 877.13 887.68 49.19 o -2 2 4 505.79 535.13 21.59 o -1 2 4 31.93 39.55 4.44 o 0 2 4 1256.33 1107.55 21.72 o 1 2 4 2300.10 2293.73 30.38 o 2 2 4 784.30 884.36 31.96 o 3 2 4 1527.14 1524.45 63.03 o 4 2 4 314.38 318.92 47.84 o -4 3 4 98.15 97.59 21.82 o -3 3 4 1354.05 1399.69 60.64 o -2 3 4 62.69 72.45 8.69 o -1 3 4 11066.18 11567.29 96.53 o 0 3 4 744.09 792.00 18.08 o 1 3 4 1532.01 1382.24 22.61 o 2 3 4 28.74 30.13 5.94 o 3 3 4 1024.16 1071.42 52.37 o 4 3 4 62.66 85.37 20.10 o -4 4 4 88.92 61.08 36.09 o -3 4 4 558.75 553.08 38.19 o -2 4 4 49.71 53.87 7.20 o -1 4 4 25.07 31.97 4.21 o 0 4 4 2385.24 2373.43 30.64 o 1 4 4 1649.94 1797.77 26.73 o 2 4 4 22.53 21.27 5.29 o 3 4 4 1625.80 1702.29 66.33 o 4 4 4 177.57 169.60 32.63 o -4 5 4 25.62 7.01 13.08 o -3 5 4 906.27 927.95 76.95 o -2 5 4 634.79 631.72 24.97 o -1 5 4 6688.20 7009.95 57.85 o 0 5 4 806.64 694.28 14.92 o 1 5 4 3860.91 3894.38 59.87 o 2 5 4 658.38 643.26 19.86 o 3 5 4 1569.73 1599.98 64.62 o 4 5 4 18.55 -10.66 13.62 o -4 6 4 295.06 302.95 33.79 o -3 6 4 364.83 371.35 30.62 o -2 6 4 280.85 264.20 18.25 o -1 6 4 63.36 71.09 5.62 o 0 6 4 1021.37 1120.62 21.43 o 1 6 4 14.00 19.46 3.76 o 2 6 4 403.81 404.11 16.47 o 3 6 4 755.01 768.64 83.33 o 4 6 4 1236.39 1124.62 64.74 o -4 7 4 68.06 86.01 22.62 o -3 7 4 53.54 50.45 12.57 o -2 7 4 2085.39 2134.46 43.88 o -1 7 4 151.07 155.48 8.10 o 0 7 4 4505.95 4564.07 39.28 o 1 7 4 131.77 136.07 8.91 o 2 7 4 1458.15 1501.67 38.99 o 3 7 4 20.44 1.44 18.07 o 4 7 4 46.45 14.87 13.02 o -3 8 4 354.40 334.64 28.36 o -2 8 4 119.16 108.62 10.30 o -1 8 4 162.55 137.81 8.40 o 0 8 4 549.67 489.06 41.09 o 1 8 4 1.65 -2.16 2.45 o 2 8 4 619.24 684.74 23.31 o 3 8 4 156.64 174.31 24.46 o 4 8 4 657.34 652.11 79.00 o -3 9 4 235.90 245.71 31.23 o -2 9 4 28.39 11.84 7.05 o -1 9 4 2033.51 2243.39 56.39 o 0 9 4 1238.59 1215.63 65.03 o 1 9 4 663.02 707.41 20.35 o 2 9 4 143.46 168.39 14.57 o 3 9 4 203.07 187.41 22.35 o -2 10 4 0.81 -9.57 23.61 o -1 10 4 26.35 36.60 13.59 o 0 10 4 15.99 33.91 16.00 o 1 10 4 12.47 24.79 24.25 o 2 10 4 55.53 63.17 23.47 o -2 11 4 29.35 34.49 48.96 o -1 11 4 917.44 1015.64 126.90 o 0 11 4 40.34 40.73 16.18 o 1 11 4 563.51 654.51 124.55 o 2 11 4 62.89 38.30 29.64 o -1 12 4 3.94 17.61 15.79 o 0 12 4 11.74 38.63 15.96 o 1 12 4 88.92 122.82 31.17 o -3 0 5 5462.78 5954.22 180.74 o -1 0 5 2207.54 2241.99 72.00 o 1 0 5 2191.00 2535.08 83.26 o 3 0 5 1006.83 1069.44 75.50 o -4 1 5 4.31 -5.48 25.59 o -3 1 5 246.03 276.59 28.26 o -2 1 5 287.54 317.89 20.30 o -1 1 5 3293.82 3266.32 56.94 o 0 1 5 3617.88 3341.50 83.26 o 1 1 5 7997.98 8191.01 76.93 o 2 1 5 954.47 1098.08 36.88 o 3 1 5 1570.98 1590.27 65.52 o 4 1 5 129.65 109.99 23.15 o -4 2 5 312.40 346.34 38.23 o -3 2 5 594.36 642.93 42.44 o -2 2 5 987.01 1113.53 36.11 o -1 2 5 587.45 590.17 15.08 o 0 2 5 53.58 64.60 5.67 o 1 2 5 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