#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241409.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_2241409 _cell_angle_alpha 90.000 _cell_angle_beta 104.372 _cell_angle_gamma 90.000 _cell_length_a 20.3669 _cell_length_b 14.8837 _cell_length_c 7.2154 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file wm5248Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 158026.58 168531.69 2372.85 o 6 0 0 27628.58 28302.02 481.54 o 8 0 0 27202.87 28737.09 489.71 o 10 0 0 29187.99 30579.21 493.77 o 12 0 0 27057.76 27416.69 659.06 o 14 0 0 16233.17 16850.86 681.61 o 16 0 0 2647.59 2990.59 251.17 o 18 0 0 3725.67 3876.50 304.61 o 20 0 0 196.80 420.96 280.31 o 22 0 0 1296.89 1541.55 339.26 o 24 0 0 908.01 725.90 354.18 o 3 1 0 58712.68 64382.80 759.69 o 5 1 0 28078.03 28372.89 538.51 o 7 1 0 24219.52 25602.25 533.12 o 9 1 0 50020.66 55345.77 584.56 o 11 1 0 39860.81 45332.17 532.69 o 13 1 0 28707.53 30809.78 597.62 o 15 1 0 8400.28 8451.73 260.87 o 17 1 0 1278.26 1256.77 164.68 o 19 1 0 415.63 234.18 182.79 o 21 1 0 1121.02 1270.04 222.62 o 23 1 0 788.24 826.31 238.87 o 25 1 0 427.09 501.90 314.01 o 0 2 0 42908.91 46822.21 1332.74 o 2 2 0 77360.22 83576.77 831.90 o 4 2 0 37331.77 39046.35 403.24 o 6 2 0 877.70 1041.01 164.62 o 8 2 0 6258.91 5651.28 160.09 o 10 2 0 15636.83 15179.29 251.16 o 12 2 0 15571.37 16356.02 262.22 o 14 2 0 9551.78 10262.87 266.66 o 16 2 0 738.18 920.33 148.86 o 18 2 0 163.45 229.29 167.21 o 20 2 0 101.12 138.87 193.11 o 22 2 0 232.04 717.36 232.68 o 24 2 0 107.65 87.64 246.92 o 1 3 0 60500.76 61635.15 1017.14 o 3 3 0 1307.36 1204.04 61.50 o 5 3 0 19434.33 19826.24 222.46 o 7 3 0 3792.24 3426.27 125.55 o 9 3 0 4203.45 3976.44 113.79 o 11 3 0 6917.19 6651.40 384.25 o 13 3 0 4641.64 4428.31 164.68 o 15 3 0 803.63 1063.94 140.87 o 17 3 0 1315.86 1468.00 175.70 o 19 3 0 441.01 460.56 189.18 o 21 3 0 93.09 86.44 204.87 o 23 3 0 896.28 1048.36 243.04 o 25 3 0 109.00 355.44 264.53 o 0 4 0 4433.34 3756.52 240.63 o 2 4 0 58384.83 60694.99 872.35 o 6 4 0 10482.14 10335.01 168.22 o 8 4 0 3549.06 3592.24 114.29 o 10 4 0 5354.80 5452.45 281.78 o 12 4 0 5005.67 5143.63 202.89 o 14 4 0 1610.18 1819.44 148.56 o 16 4 0 3130.54 3125.40 194.25 o 18 4 0 49.70 77.56 172.23 o 20 4 0 368.89 491.87 198.25 o 22 4 0 28.99 26.61 218.18 o 24 4 0 218.53 281.21 255.89 o 1 5 0 1445.54 1723.06 82.95 o 3 5 0 19805.95 21687.04 252.94 o 5 5 0 1240.99 1411.51 52.36 o 7 5 0 5555.27 5854.82 104.43 o 9 5 0 1255.40 1448.49 84.44 o 11 5 0 210.09 255.26 89.83 o 13 5 0 391.92 396.57 98.87 o 15 5 0 1.20 136.03 138.87 o 17 5 0 1052.59 1119.10 232.66 o 19 5 0 33.86 240.56 183.06 o 21 5 0 102.92 407.43 211.14 o 23 5 0 71.81 92.33 234.84 o 0 6 0 10711.46 10035.95 278.66 o 2 6 0 14247.22 13324.93 278.18 o 4 6 0 8728.39 8253.93 134.38 o 6 6 0 1485.42 1430.39 68.00 o 8 6 0 8829.54 9044.29 143.47 o 10 6 0 4072.50 3961.25 120.70 o 12 6 0 1203.36 1000.58 104.05 o 14 6 0 789.27 600.14 124.38 o 16 6 0 15.49 75.25 251.42 o 18 6 0 173.45 388.35 176.22 o 20 6 0 3.51 -155.39 197.47 o 22 6 0 100.79 -5.08 223.97 o 24 6 0 63.86 -108.82 353.55 o 1 7 0 30509.49 28797.12 455.66 o 3 7 0 19532.35 18877.48 374.99 o 5 7 0 12745.53 11761.54 177.69 o 7 7 0 1037.80 1097.08 60.91 o 9 7 0 13634.79 13575.57 201.79 o 11 7 0 10067.06 9851.38 182.87 o 13 7 0 13044.90 11536.89 503.22 o 15 7 0 3491.58 3236.41 167.73 o 17 7 0 399.72 339.05 166.82 o 19 7 0 78.06 157.44 169.12 o 21 7 0 179.35 -37.87 219.59 o 23 7 0 156.34 73.08 339.52 o 0 8 0 70470.22 72282.45 1502.89 o 2 8 0 55213.62 56802.50 981.50 o 4 8 0 14019.36 13668.64 246.81 o 6 8 0 21437.40 21261.27 316.79 o 8 8 0 3978.48 3600.46 116.30 o 10 8 0 10145.22 9727.05 175.69 o 12 8 0 12033.32 11384.15 208.90 o 14 8 0 2713.07 2137.25 124.27 o 16 8 0 1305.05 1129.06 168.00 o 18 8 0 281.76 56.78 160.73 o 20 8 0 183.34 275.57 210.28 o 22 8 0 277.74 205.02 313.01 o 1 9 0 42957.21 44145.12 785.76 o 3 9 0 27335.66 28824.67 547.22 o 5 9 0 4395.02 4592.86 126.81 o 7 9 0 11943.69 12008.39 195.69 o 9 9 0 11182.92 11026.92 195.55 o 11 9 0 15670.79 15810.74 259.76 o 13 9 0 8408.97 8191.50 276.12 o 15 9 0 5287.89 4766.74 211.73 o 17 9 0 577.33 796.67 178.84 o 19 9 0 129.65 -360.32 463.85 o 21 9 0 189.83 -17.69 325.56 o 0 10 0 22292.72 21973.91 548.02 o 2 10 0 29349.32 29350.03 563.18 o 4 10 0 15777.56 15783.30 436.33 o 6 10 0 8112.90 8329.07 237.77 o 8 10 0 10542.54 10743.78 214.33 o 10 10 0 15314.26 15136.05 229.70 o 12 10 0 10506.98 10626.93 222.40 o 14 10 0 6417.59 6585.27 254.29 o 16 10 0 1490.98 1644.27 264.66 o 18 10 0 93.89 344.75 257.32 o 20 10 0 498.22 13.27 484.53 o 1 11 0 40646.77 39857.79 737.98 o 3 11 0 24118.09 23586.40 596.15 o 5 11 0 12385.58 12157.08 390.48 o 7 11 0 9336.24 9472.21 201.00 o 9 11 0 2868.74 3526.90 163.45 o 11 11 0 12596.48 12654.21 290.65 o 13 11 0 5127.95 5999.18 360.97 o 15 11 0 2351.19 2237.13 335.36 o 17 11 0 704.94 1195.28 274.07 o 19 11 0 274.83 521.51 309.77 o 21 11 0 166.12 19.60 396.34 o 2 12 0 17822.43 17599.98 720.81 o 4 12 0 11502.39 11532.97 594.51 o 6 12 0 7638.24 8196.77 537.89 o 8 12 0 9802.08 9755.88 285.45 o 10 12 0 6429.71 7055.59 345.49 o 12 12 0 5448.30 6281.35 358.25 o 14 12 0 2697.20 2859.27 717.54 o 16 12 0 1051.31 1388.88 413.76 o 18 12 0 381.47 1014.80 383.27 o 20 12 0 183.61 -346.25 387.63 o 1 13 0 7040.81 6504.72 481.27 o 3 13 0 6984.24 6537.38 487.80 o 5 13 0 4320.86 4141.94 422.47 o 7 13 0 3293.17 2996.48 402.87 o 9 13 0 6414.88 6248.35 332.46 o 11 13 0 2022.59 2234.76 252.14 o 13 13 0 1765.53 1680.67 266.33 o 15 13 0 971.81 1059.56 283.36 o 17 13 0 144.30 -222.12 354.96 o 2 14 0 268.94 -23.95 278.74 o 4 14 0 785.52 322.30 309.23 o 6 14 0 590.77 461.67 341.90 o 8 14 0 37.89 26.81 177.73 o 10 14 0 78.31 223.52 205.86 o 12 14 0 302.97 405.52 241.65 o 14 14 0 41.45 325.66 267.58 o 16 14 0 69.10 -21.78 359.32 o 3 15 0 332.88 389.80 326.65 o 5 15 0 2.76 -307.05 307.05 o 7 15 0 90.02 322.30 359.32 o 9 15 0 19.05 23.95 372.38 o 11 15 0 391.29 825.34 405.05 o 13 15 0 5.59 468.20 346.25 o 15 15 0 112.11 -145.90 357.14 o 4 16 0 334.29 106.71 337.54 o 6 16 0 182.77 814.45 374.56 o 8 16 0 23.23 -259.14 359.32 o 10 16 0 83.97 411.58 472.56 o 12 16 0 739.92 559.66 344.07 o 14 16 0 90.95 -357.14 357.14 o 5 17 0 279.67 971.24 391.98 o 7 17 0 357.82 215.59 437.71 o -25 1 1 0.90 -51.91 251.92 o -23 1 1 124.74 526.53 228.99 o -21 1 1 326.26 331.73 205.87 o -19 1 1 12.94 88.78 176.57 o -17 1 1 287.78 534.22 168.59 o -15 1 1 3275.36 2948.63 169.86 o -13 1 1 2683.88 2235.74 231.20 o -11 1 1 431.26 228.46 68.23 o -9 1 1 8804.01 8593.15 138.55 o -7 1 1 12003.34 12160.86 157.88 o -5 1 1 15616.26 15257.31 202.99 o -3 1 1 16296.71 15655.73 195.95 o 3 1 1 29122.45 28692.50 301.42 o 5 1 1 13326.08 13113.49 195.48 o 7 1 1 5734.45 5289.59 109.47 o 9 1 1 19872.33 20635.85 343.18 o 11 1 1 1594.91 1502.17 114.27 o 13 1 1 634.61 1172.26 273.77 o 15 1 1 46.36 262.89 141.06 o 17 1 1 26.44 224.33 165.49 o 19 1 1 413.62 725.93 192.75 o 21 1 1 145.72 225.60 213.53 o 23 1 1 3.39 68.70 243.67 o -26 2 1 25.73 96.40 295.64 o -24 2 1 9.52 237.74 245.17 o -22 2 1 344.10 478.25 222.11 o -20 2 1 42.94 235.32 190.68 o -18 2 1 7206.07 7484.13 291.75 o -16 2 1 1688.49 1738.05 164.09 o -14 2 1 3266.29 2874.85 353.61 o -12 2 1 1677.19 1305.07 102.91 o -10 2 1 3495.94 3012.88 89.83 o -8 2 1 14946.65 14521.17 197.80 o -6 2 1 39334.96 40186.09 420.27 o -4 2 1 103815.14 109618.58 1169.95 o -2 2 1 20264.10 20241.44 274.62 o 0 2 1 98358.71 102638.88 1448.43 o 2 2 1 1625.91 1618.92 78.09 o 4 2 1 33342.41 33798.22 355.50 o 6 2 1 31876.69 31123.73 338.85 o 8 2 1 18947.18 17572.58 237.75 o 10 2 1 5591.37 5096.08 148.38 o 12 2 1 2814.38 2400.82 139.45 o 14 2 1 708.05 764.97 171.62 o 16 2 1 1360.05 1443.84 167.96 o 18 2 1 2109.80 2212.88 202.58 o 20 2 1 506.94 536.81 207.05 o 22 2 1 343.43 651.25 230.96 o 24 2 1 6.83 250.32 255.87 o -25 3 1 35.95 619.19 286.32 o -23 3 1 43.45 252.87 231.35 o -21 3 1 557.02 716.84 246.11 o -19 3 1 2855.31 2914.63 215.44 o -17 3 1 10065.39 10135.81 326.32 o -15 3 1 3124.00 2942.47 283.20 o -13 3 1 5065.64 4715.84 170.19 o -11 3 1 3380.78 3280.17 134.63 o -9 3 1 17469.47 17684.95 259.68 o -7 3 1 31042.03 31205.44 480.19 o -5 3 1 77238.57 79304.27 962.96 o -3 3 1 57165.16 58777.17 845.75 o -1 3 1 34487.77 33927.02 405.39 o 1 3 1 24182.58 24485.27 369.11 o 3 3 1 3483.06 3238.45 157.93 o 5 3 1 58049.98 59781.14 655.76 o 7 3 1 38969.44 39898.55 428.54 o 9 3 1 23363.14 23843.37 429.15 o 11 3 1 2878.01 2751.41 112.38 o 13 3 1 2260.56 2147.98 153.15 o 15 3 1 1491.16 1443.66 161.82 o 17 3 1 3027.17 2601.14 196.77 o 19 3 1 2591.06 2608.05 223.72 o 21 3 1 691.62 1157.35 230.45 o 23 3 1 305.86 417.58 250.20 o -24 4 1 133.15 17.76 262.02 o -22 4 1 60.03 -109.70 213.08 o -20 4 1 1381.10 1470.05 206.39 o -18 4 1 2751.02 2821.34 204.98 o -16 4 1 9321.38 8417.91 646.24 o -14 4 1 12219.09 12450.10 266.58 o -12 4 1 3616.18 4041.71 142.04 o -10 4 1 9814.41 10303.43 182.52 o -8 4 1 34404.04 35691.64 386.17 o -6 4 1 44793.21 47006.24 547.15 o -4 4 1 73883.55 79544.19 1140.82 o -2 4 1 27172.28 27532.83 313.30 o 0 4 1 3007.52 3118.55 175.14 o 2 4 1 12341.66 12339.77 271.57 o 4 4 1 44556.87 46904.21 489.84 o 6 4 1 31313.12 31173.91 597.26 o 8 4 1 54781.95 57088.89 836.77 o 10 4 1 22010.15 23014.78 492.46 o 12 4 1 2680.39 2919.45 136.29 o 14 4 1 1809.12 1821.06 257.89 o 16 4 1 758.15 1076.02 167.00 o 18 4 1 1879.70 1749.93 201.36 o 20 4 1 1612.29 1777.30 224.04 o 22 4 1 328.07 597.44 236.18 o 24 4 1 6.01 394.27 258.25 o -25 5 1 6.97 85.65 260.85 o -23 5 1 189.70 227.69 226.59 o -21 5 1 297.57 241.62 223.96 o -19 5 1 2883.35 2893.13 240.96 o -17 5 1 6310.38 6650.89 408.93 o -15 5 1 5697.82 6096.95 190.43 o -13 5 1 6040.38 6199.87 173.99 o -11 5 1 4325.13 4432.35 139.27 o -9 5 1 17593.02 19097.34 247.89 o -7 5 1 57143.59 61869.92 637.65 o -5 5 1 120174.27 129389.87 1388.87 o -3 5 1 77885.16 82880.02 897.13 o -1 5 1 47995.67 51351.70 564.02 o 1 5 1 37168.32 39505.48 477.06 o 3 5 1 36667.95 39631.89 526.60 o 5 5 1 65179.61 70635.38 842.44 o 7 5 1 46683.35 49694.29 524.01 o 9 5 1 22721.27 23263.45 597.48 o 11 5 1 9760.29 10107.76 201.45 o 13 5 1 1188.36 1465.33 125.03 o 15 5 1 995.99 957.05 157.78 o 17 5 1 2994.66 3194.95 353.92 o 19 5 1 2764.32 3038.75 230.71 o 21 5 1 1239.98 1590.52 234.52 o 23 5 1 100.33 33.97 247.53 o -24 6 1 135.78 242.96 257.66 o -22 6 1 37.72 164.90 208.84 o -20 6 1 2398.69 1890.79 236.85 o -18 6 1 6967.21 6389.42 440.99 o -16 6 1 13091.38 13401.15 331.94 o -14 6 1 4537.42 5078.34 180.74 o -12 6 1 10953.75 11197.45 229.64 o -10 6 1 10281.76 10839.78 190.37 o -8 6 1 23971.30 24869.71 301.68 o -6 6 1 72098.68 73053.84 1676.54 o -4 6 1 73261.52 78044.07 1008.29 o -2 6 1 88514.63 95404.36 1031.76 o 0 6 1 44614.20 49026.55 543.29 o 2 6 1 36482.02 39319.25 479.37 o 4 6 1 22597.91 23299.80 303.36 o 6 6 1 76360.27 80798.63 825.72 o 8 6 1 33283.46 34532.55 480.13 o 10 6 1 19170.16 20100.30 295.88 o 12 6 1 7903.59 8477.99 262.82 o 14 6 1 4630.29 4555.02 221.20 o 16 6 1 4121.64 3627.94 214.05 o 18 6 1 3527.32 3480.87 227.77 o 20 6 1 1362.30 1838.75 229.28 o 22 6 1 300.58 517.40 291.35 o -23 7 1 11.58 439.22 253.05 o -21 7 1 287.31 -12.52 220.10 o -19 7 1 1153.97 1295.63 184.82 o -17 7 1 958.39 1156.02 165.23 o -15 7 1 7105.01 7260.00 225.34 o -13 7 1 2110.08 2115.63 116.10 o -11 7 1 9230.27 9330.28 257.59 o -9 7 1 18501.31 18887.05 296.61 o -7 7 1 39708.26 40689.60 507.60 o -5 7 1 39193.33 40573.09 500.17 o -3 7 1 48585.01 51425.03 620.40 o -1 7 1 25138.05 25929.15 331.84 o 1 7 1 12187.76 12756.34 187.44 o 3 7 1 48579.42 51950.04 626.62 o 5 7 1 24826.19 26289.72 315.73 o 7 7 1 44365.94 45243.15 560.77 o 9 7 1 19380.20 19695.88 379.18 o 11 7 1 4266.82 4255.44 196.89 o 13 7 1 672.52 491.46 119.18 o 15 7 1 884.38 851.35 156.54 o 17 7 1 640.47 807.35 186.81 o 19 7 1 1040.57 1441.97 213.35 o 21 7 1 891.07 1174.59 281.63 o 23 7 1 59.11 146.43 367.83 o -22 8 1 33.37 165.14 287.75 o -20 8 1 479.93 382.29 247.63 o -18 8 1 1072.88 1186.68 175.05 o -16 8 1 2545.68 2721.04 180.03 o -14 8 1 3222.09 3145.16 208.34 o -12 8 1 1548.19 1474.82 103.05 o -10 8 1 1102.88 1094.83 87.11 o -8 8 1 2720.01 2530.90 93.71 o -6 8 1 9463.98 9003.36 178.22 o -4 8 1 7221.21 6942.70 165.85 o -2 8 1 7565.04 7172.63 126.64 o 0 8 1 1630.69 1464.38 72.34 o 2 8 1 4618.61 4174.92 107.94 o 4 8 1 3346.84 3194.44 101.09 o 6 8 1 5053.21 4791.78 128.74 o 8 8 1 3624.38 3566.83 118.18 o 10 8 1 5068.72 4876.67 140.48 o 12 8 1 2626.31 2448.66 145.74 o 14 8 1 449.16 352.82 183.15 o 16 8 1 1130.33 1008.32 300.80 o 18 8 1 353.81 518.91 236.19 o 20 8 1 377.25 475.35 851.47 o 22 8 1 17.92 409.12 353.15 o -23 9 1 85.73 239.54 439.89 o -21 9 1 19.08 -62.11 270.60 o -19 9 1 95.47 195.57 203.01 o -17 9 1 196.91 390.00 186.25 o -15 9 1 15.68 75.33 139.04 o -13 9 1 21.89 -125.70 125.70 o -11 9 1 950.65 1122.11 87.41 o -9 9 1 53.49 34.07 72.83 o -7 9 1 2382.29 2483.46 114.72 o -5 9 1 1631.29 1703.96 109.24 o -3 9 1 1427.90 1403.83 84.69 o -1 9 1 2280.03 2324.85 95.76 o 1 9 1 2111.40 2101.39 104.83 o 3 9 1 406.99 348.24 71.84 o 5 9 1 1144.09 1072.13 87.33 o 7 9 1 1100.51 1116.84 86.93 o 9 9 1 204.52 167.98 88.04 o 11 9 1 188.62 -96.79 144.59 o 13 9 1 24.14 184.75 127.34 o 15 9 1 41.23 92.16 141.57 o 17 9 1 236.22 31.63 223.80 o 19 9 1 171.28 142.44 287.74 o 21 9 1 27.04 122.65 333.06 o -22 10 1 9.09 -265.68 402.87 o -20 10 1 6.64 130.39 269.43 o -18 10 1 13.02 350.18 439.89 o -16 10 1 4.06 162.76 180.14 o -14 10 1 313.64 501.52 169.10 o -12 10 1 14.04 154.98 92.62 o -10 10 1 1348.14 1661.50 101.01 o -8 10 1 77.84 14.09 91.09 o -6 10 1 119.63 50.36 87.06 o -4 10 1 47.12 46.73 71.87 o -2 10 1 1085.70 1156.13 80.23 o 0 10 1 806.15 807.28 81.61 o 2 10 1 434.63 350.87 86.96 o 4 10 1 596.47 746.07 91.59 o 6 10 1 130.10 271.56 90.87 o 8 10 1 1293.53 1531.08 100.89 o 10 10 1 26.84 121.77 86.26 o 12 10 1 204.23 202.65 144.37 o 14 10 1 212.62 404.40 161.47 o 16 10 1 6.69 -66.27 210.63 o 18 10 1 157.31 115.81 245.75 o 20 10 1 36.58 -276.62 315.80 o -21 11 1 13.48 21.78 383.27 o -19 11 1 186.26 277.93 622.82 o -17 11 1 278.67 358.67 245.27 o -15 11 1 205.33 403.35 247.17 o -13 11 1 201.90 384.29 133.33 o -11 11 1 67.92 7.00 117.33 o -9 11 1 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