#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:26:30 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205310 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020911.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_2020911 _cell_angle_alpha 90.000 _cell_angle_beta 96.564 _cell_angle_gamma 90.000 _cell_length_a 12.8138 _cell_length_b 12.0884 _cell_length_c 18.2476 _exptl_crystal_F_000 1536.88 _reflns_d_resolution_high 0.7310 _cod_data_source_file ov30972sup3.hkl _cod_data_source_block 2 _shelx_title ' xsc1590_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.54 _shelx_f_squared_multiplier 1.000 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 57103.62 62183.65 1784.09 o 4 0 0 45.52 32.13 11.04 o 6 0 0 17823.38 17754.10 531.55 o 8 0 0 10836.07 10832.48 342.14 o 10 0 0 7489.90 7662.49 324.24 o 12 0 0 272.58 276.75 51.31 o 14 0 0 244.61 229.52 53.64 o 16 0 0 746.00 770.23 112.71 o 1 1 0 1056.88 1290.05 83.33 o 2 1 0 63515.29 67948.62 1510.20 o 3 1 0 260.87 327.04 18.50 o 4 1 0 52247.39 53968.39 1101.80 o 5 1 0 3709.05 3995.95 95.44 o 6 1 0 12068.67 12468.21 269.92 o 7 1 0 484.29 456.04 40.80 o 8 1 0 70.57 66.29 16.45 o 9 1 0 782.43 626.06 38.96 o 10 1 0 4929.38 4393.35 119.31 o 11 1 0 424.91 405.93 38.56 o 12 1 0 2447.22 2163.04 99.00 o 13 1 0 34.28 -2.14 24.90 o 14 1 0 1288.38 1288.95 81.82 o 15 1 0 0.25 -0.48 32.88 o 16 1 0 22.80 59.30 39.34 o 17 1 0 3.60 -59.11 67.55 o 0 2 0 91839.55 95288.53 3345.15 o 1 2 0 5654.06 6887.74 179.39 o 2 2 0 50435.75 53232.34 1187.13 o 3 2 0 717.97 660.13 28.36 o 4 2 0 211.28 195.29 28.26 o 5 2 0 69.38 68.15 11.69 o 6 2 0 18130.85 18873.12 399.97 o 7 2 0 3930.83 3749.44 96.73 o 8 2 0 18423.90 18951.63 408.35 o 9 2 0 541.44 405.29 39.98 o 10 2 0 4825.77 4576.12 122.72 o 11 2 0 100.75 120.22 25.21 o 12 2 0 53.22 30.64 31.38 o 13 2 0 8.20 -6.80 27.32 o 14 2 0 920.14 809.52 75.03 o 15 2 0 2.63 -18.85 33.88 o 16 2 0 550.91 663.92 68.13 o 17 2 0 0.51 -13.21 122.12 o 1 3 0 45408.89 50404.72 1259.16 o 2 3 0 6144.77 6886.18 216.25 o 3 3 0 359.41 401.40 24.66 o 4 3 0 66492.63 67447.52 1376.68 o 5 3 0 5127.33 5213.17 121.37 o 6 3 0 23808.64 23001.98 484.62 o 7 3 0 478.32 559.98 33.21 o 8 3 0 169.96 171.85 20.59 o 9 3 0 168.97 258.30 27.05 o 10 3 0 1693.88 1762.45 70.99 o 11 3 0 602.08 498.88 48.96 o 12 3 0 2918.80 2888.58 108.72 o 13 3 0 21.96 57.68 31.32 o 14 3 0 657.34 563.18 92.64 o 15 3 0 14.17 -20.45 39.13 o 16 3 0 10.81 40.73 38.34 o 0 4 0 17953.23 20091.46 590.50 o 1 4 0 71.52 107.47 15.08 o 2 4 0 33902.18 36544.11 921.95 o 3 4 0 864.17 966.29 38.82 o 4 4 0 415.19 464.39 25.17 o 5 4 0 2121.92 1840.12 66.72 o 6 4 0 8800.08 9241.54 207.23 o 7 4 0 1352.70 1220.83 61.25 o 8 4 0 17551.26 18356.17 399.59 o 9 4 0 423.38 382.77 34.67 o 10 4 0 4737.90 4470.87 134.33 o 11 4 0 16.43 23.96 23.53 o 12 4 0 29.92 35.65 25.62 o 13 4 0 51.39 42.73 28.57 o 14 4 0 477.56 474.21 53.90 o 15 4 0 102.57 88.28 40.46 o 16 4 0 279.90 375.76 67.90 o 1 5 0 5361.78 5451.86 136.18 o 2 5 0 21042.52 20636.15 532.04 o 3 5 0 14104.55 14144.15 373.21 o 4 5 0 33002.11 31635.47 721.94 o 5 5 0 3981.32 3913.45 96.52 o 6 5 0 8432.21 8058.66 204.57 o 7 5 0 25.92 49.67 18.32 o 8 5 0 902.17 883.36 51.08 o 9 5 0 78.87 147.70 25.84 o 10 5 0 2276.97 2078.86 100.25 o 11 5 0 783.38 768.16 55.25 o 12 5 0 2371.42 2434.67 103.70 o 13 5 0 288.89 256.40 41.91 o 14 5 0 792.38 688.92 89.12 o 15 5 0 39.03 10.13 42.52 o 16 5 0 13.08 112.07 97.70 o 0 6 0 33916.70 33919.90 994.19 o 1 6 0 7619.13 8439.54 205.73 o 2 6 0 8747.83 8376.45 232.00 o 3 6 0 4096.94 4516.89 137.11 o 4 6 0 932.11 721.47 84.57 o 5 6 0 755.59 607.03 58.46 o 6 6 0 5541.97 5202.98 143.30 o 7 6 0 3715.46 3526.68 149.51 o 8 6 0 5365.30 5338.41 151.48 o 9 6 0 558.95 487.74 41.50 o 10 6 0 2442.83 2710.22 101.16 o 11 6 0 204.75 217.53 35.85 o 12 6 0 258.99 334.63 43.77 o 13 6 0 46.63 59.82 34.44 o 14 6 0 210.11 343.85 60.67 o 15 6 0 80.15 36.90 43.97 o 1 7 0 134.79 117.67 16.61 o 2 7 0 7072.73 6346.51 185.48 o 3 7 0 5110.03 4925.58 151.09 o 4 7 0 19308.66 18991.89 502.11 o 5 7 0 3272.04 3286.99 113.04 o 6 7 0 5027.72 4574.81 169.54 o 7 7 0 1172.78 1114.80 69.06 o 8 7 0 3.26 -1.98 19.68 o 9 7 0 1313.82 1348.26 71.13 o 10 7 0 730.07 729.50 55.62 o 11 7 0 1697.93 1663.59 85.76 o 12 7 0 1024.48 911.99 79.86 o 13 7 0 289.34 374.27 60.87 o 14 7 0 497.31 574.32 77.25 o 15 7 0 7.99 48.85 93.39 o 0 8 0 5480.96 5253.70 182.13 o 1 8 0 4014.79 4167.24 119.02 o 2 8 0 5000.37 4938.18 166.03 o 3 8 0 1928.78 2026.35 85.20 o 4 8 0 383.31 482.65 71.96 o 5 8 0 263.19 274.33 34.23 o 6 8 0 2659.72 2562.58 102.24 o 7 8 0 1713.27 1796.05 89.95 o 8 8 0 2867.73 2657.11 120.69 o 9 8 0 2694.85 2475.57 124.72 o 10 8 0 1438.93 1502.33 136.17 o 11 8 0 8.95 -25.77 26.04 o 12 8 0 106.63 131.02 45.12 o 13 8 0 162.34 162.41 50.76 o 14 8 0 132.21 160.49 56.02 o 1 9 0 2394.80 2368.65 95.32 o 2 9 0 2299.38 2256.33 81.68 o 3 9 0 4173.63 4239.18 140.88 o 4 9 0 4750.35 4616.21 152.25 o 5 9 0 1705.31 1643.98 86.87 o 6 9 0 2324.11 2401.52 105.16 o 7 9 0 106.32 159.17 34.02 o 8 9 0 237.10 219.72 39.55 o 9 9 0 333.11 389.91 62.37 o 10 9 0 588.46 640.26 80.35 o 11 9 0 601.55 667.12 85.50 o 12 9 0 661.66 643.34 149.35 o 13 9 0 298.26 228.59 94.92 o 0 10 0 4792.57 4712.10 221.36 o 1 10 0 3633.05 3303.59 121.11 o 2 10 0 1702.20 1881.49 137.88 o 3 10 0 819.98 727.46 51.29 o 4 10 0 247.18 262.56 53.92 o 5 10 0 1178.59 1260.96 78.43 o 6 10 0 425.06 449.46 49.86 o 7 10 0 1316.04 1266.14 82.71 o 8 10 0 1302.06 1537.83 91.79 o 9 10 0 503.79 469.39 186.06 o 10 10 0 639.42 712.40 229.81 o 11 10 0 59.14 26.44 68.88 o 12 10 0 61.05 125.17 71.48 o 1 11 0 394.75 364.13 48.09 o 2 11 0 1916.69 1885.15 120.13 o 3 11 0 2936.38 2731.78 117.27 o 4 11 0 1653.90 1615.62 130.85 o 5 11 0 2369.84 2377.73 129.69 o 6 11 0 1224.38 1271.62 96.79 o 7 11 0 22.88 47.02 41.90 o 8 11 0 83.44 151.81 72.38 o 9 11 0 65.23 66.24 67.25 o 10 11 0 63.67 99.87 114.22 o 11 11 0 263.44 289.37 137.93 o 12 11 0 242.93 356.31 158.04 o 0 12 0 1195.61 1346.08 172.41 o 1 12 0 2069.39 2056.11 219.34 o 2 12 0 967.44 980.02 96.44 o 3 12 0 412.66 386.03 66.61 o 4 12 0 80.47 78.59 40.29 o 5 12 0 311.89 286.87 66.12 o 6 12 0 236.74 368.72 88.37 o 7 12 0 1319.24 1754.20 197.55 o 8 12 0 322.77 370.79 87.95 o 9 12 0 531.75 432.98 100.33 o 10 12 0 256.59 308.48 98.48 o 11 12 0 26.53 7.18 122.12 o 1 13 0 268.45 220.14 145.83 o 2 13 0 199.49 190.01 63.50 o 3 13 0 1255.69 1127.72 112.92 o 4 13 0 407.52 480.60 81.21 o 5 13 0 1323.23 1396.37 198.27 o 6 13 0 311.91 581.88 133.62 o 7 13 0 254.53 255.74 112.07 o 8 13 0 1.71 80.46 90.51 o 9 13 0 119.71 179.59 116.38 o 10 13 0 36.08 -86.20 110.63 o 0 14 0 238.53 176.72 91.95 o 1 14 0 1318.11 1047.18 115.34 o 2 14 0 119.33 161.63 64.81 o 3 14 0 103.30 172.46 64.81 o 4 14 0 99.07 178.16 93.39 o 5 14 0 38.09 80.46 79.02 o 6 14 0 11.49 66.09 90.51 o 7 14 0 435.22 705.44 158.04 o 8 14 0 104.99 137.93 155.17 o 1 15 0 91.70 210.75 73.13 o 2 15 0 20.99 162.35 104.88 o 3 15 0 465.96 566.08 142.24 o 4 15 0 138.43 172.41 107.76 o 5 15 0 415.26 522.97 139.36 o 6 15 0 190.08 408.03 153.73 o 1 16 0 562.95 777.13 153.73 o 2 16 0 28.57 33.05 103.45 o 3 16 0 72.18 198.27 109.19 o -17 0 1 96.99 87.64 120.69 o -15 0 1 684.83 686.90 141.89 o -13 0 1 3293.61 3241.44 156.04 o -11 0 1 318.08 273.32 45.65 o -9 0 1 792.24 905.15 80.29 o -7 0 1 20739.76 20588.25 616.69 o -5 0 1 13184.27 13020.65 336.21 o -3 0 1 19289.55 21238.12 618.98 o 3 0 1 9198.11 9543.90 285.04 o 5 0 1 13448.82 13697.08 411.63 o 7 0 1 15.98 2.62 14.90 o 9 0 1 12135.68 12261.27 387.97 o 11 0 1 4468.69 4449.14 326.86 o 13 0 1 1233.06 1096.12 143.59 o 15 0 1 34.23 58.90 50.06 o -17 1 1 339.47 400.59 97.94 o -16 1 1 3.68 -10.55 38.22 o -15 1 1 94.98 166.43 42.98 o -14 1 1 3.08 13.15 30.25 o -13 1 1 523.68 430.40 45.93 o -12 1 1 671.42 626.23 47.70 o -11 1 1 6255.14 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187.82 34.01 o -11 4 1 1591.83 1527.70 78.03 o -10 4 1 197.35 225.40 30.02 o -9 4 1 4507.65 4224.60 162.54 o -8 4 1 457.14 451.06 37.81 o -7 4 1 11645.56 11111.86 247.92 o -6 4 1 7794.92 8373.47 189.60 o -5 4 1 24826.67 24682.07 516.96 o -4 4 1 2274.25 2306.40 60.45 o -3 4 1 12489.70 11769.64 251.23 o -2 4 1 8872.70 9708.62 228.82 o -1 4 1 95.76 91.63 12.06 o 0 4 1 184.17 191.69 14.26 o 1 4 1 32383.89 35448.75 1030.99 o 2 4 1 121.04 119.38 18.87 o 3 4 1 28845.68 32307.41 819.19 o 4 4 1 2737.79 2634.92 93.84 o 5 4 1 13364.13 14553.62 311.87 o 6 4 1 608.28 509.06 51.35 o 7 4 1 1008.59 794.56 40.24 o 8 4 1 481.41 486.21 37.97 o 9 4 1 4480.41 4505.23 132.22 o 10 4 1 3190.23 3146.39 104.33 o 11 4 1 4258.81 4044.00 128.78 o 12 4 1 57.91 68.08 28.80 o 13 4 1 716.62 675.72 57.42 o 14 4 1 0.25 -12.30 30.00 o 15 4 1 6.47 -17.32 35.17 o 16 4 1 34.98 38.98 46.04 o -16 5 1 36.95 179.06 81.08 o -15 5 1 24.55 50.30 43.35 o -14 5 1 19.56 21.58 61.79 o -13 5 1 297.24 355.02 47.83 o -12 5 1 155.64 88.34 47.49 o -11 5 1 3453.55 3566.21 118.51 o -10 5 1 997.52 1038.89 95.28 o -9 5 1 9027.79 9250.75 240.48 o -8 5 1 879.61 836.23 52.02 o -7 5 1 1555.55 1473.17 61.72 o -6 5 1 289.65 343.36 39.19 o -5 5 1 3851.03 4198.96 102.80 o -4 5 1 268.89 300.42 18.94 o -3 5 1 33920.39 37730.17 956.94 o -2 5 1 8573.96 8957.08 214.66 o -1 5 1 21718.95 23737.55 541.94 o 0 5 1 1418.41 1197.67 37.89 o 1 5 1 6688.11 6462.87 158.43 o 2 5 1 781.14 869.47 49.84 o 3 5 1 385.15 324.61 30.90 o 4 5 1 169.29 188.55 26.45 o 5 5 1 10274.81 10291.31 252.04 o 6 5 1 528.91 573.18 37.33 o 7 5 1 18973.15 19250.45 456.42 o 8 5 1 1192.54 1343.46 88.24 o 9 5 1 2610.73 2458.86 88.61 o 10 5 1 96.83 135.37 28.36 o 11 5 1 203.42 213.71 33.58 o 12 5 1 305.18 263.13 40.01 o 13 5 1 691.48 751.66 60.52 o 14 5 1 310.98 367.48 49.83 o 15 5 1 346.13 464.57 56.61 o 16 5 1 23.90 24.42 94.82 o -15 6 1 350.12 336.32 86.51 o -14 6 1 216.74 222.23 51.45 o -13 6 1 788.14 655.49 70.47 o -12 6 1 395.88 414.43 51.21 o -11 6 1 518.73 604.23 50.33 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