#------------------------------------------------------------------------------ #$Date: 2016-05-18 04:00:02 +0300 (Wed, 18 May 2016) $ #$Revision: 182996 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020519.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_2020519 _cell_angle_alpha 90.000 _cell_angle_beta 94.193 _cell_angle_gamma 90.000 _cell_length_a 16.0866 _cell_length_b 8.7150 _cell_length_c 18.7454 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file uk3125IIsup3.hkl _cod_data_source_block II _shelx_title ' scan_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.50 _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 35034.39 30461.87 823.35 o 4 0 0 3862.28 3736.53 72.51 o 6 0 0 1858.54 1668.73 54.09 o 8 0 0 6287.77 6482.64 179.91 o 10 0 0 1039.90 952.88 43.04 o 12 0 0 1661.86 1660.97 64.12 o 14 0 0 302.86 304.75 34.81 o 16 0 0 158.21 142.13 31.08 o 18 0 0 343.54 429.09 49.67 o 1 1 0 16245.81 15682.30 231.35 o 2 1 0 63.62 51.00 3.04 o 3 1 0 3946.89 3841.63 52.04 o 4 1 0 333.85 365.85 9.10 o 5 1 0 261.84 243.62 7.89 o 6 1 0 220.66 207.76 7.92 o 7 1 0 2780.09 2827.17 48.72 o 8 1 0 57.65 89.04 7.69 o 9 1 0 6198.62 6219.96 135.04 o 10 1 0 122.53 96.17 11.52 o 11 1 0 75.24 42.40 11.12 o 12 1 0 4.72 3.06 10.11 o 13 1 0 2.28 14.75 12.49 o 14 1 0 243.51 228.74 21.19 o 15 1 0 1.28 -3.89 13.55 o 16 1 0 1268.05 1340.72 52.66 o 17 1 0 87.59 83.08 21.38 o 18 1 0 365.99 417.92 35.32 o 19 1 0 104.94 77.09 52.07 o 0 2 0 859.86 764.97 16.70 o 1 2 0 7231.46 7567.95 91.37 o 2 2 0 6594.89 6639.93 87.68 o 3 2 0 7820.86 8130.34 111.91 o 4 2 0 8359.31 8761.53 126.98 o 5 2 0 3464.25 3810.69 62.85 o 6 2 0 5399.90 5745.90 103.04 o 7 2 0 642.78 649.02 19.44 o 8 2 0 292.98 297.57 15.78 o 9 2 0 2982.74 3118.70 83.86 o 10 2 0 27.53 20.65 9.69 o 11 2 0 906.08 888.92 35.26 o 12 2 0 1.22 -2.68 10.49 o 13 2 0 127.08 180.48 18.46 o 14 2 0 101.73 99.16 16.59 o 15 2 0 734.85 741.17 38.15 o 16 2 0 20.26 8.23 16.27 o 17 2 0 482.38 533.03 36.81 o 18 2 0 41.43 28.77 21.17 o 1 3 0 22.86 27.09 3.03 o 2 3 0 177.87 196.42 6.20 o 3 3 0 13859.62 13844.78 188.89 o 4 3 0 1439.56 1502.42 28.55 o 5 3 0 15783.50 16068.80 295.93 o 6 3 0 1923.74 1985.83 40.28 o 7 3 0 9487.07 9532.80 166.81 o 8 3 0 1030.80 1085.84 38.39 o 9 3 0 2470.42 2492.85 57.09 o 10 3 0 23.35 9.58 9.12 o 11 3 0 1679.03 1754.60 46.66 o 12 3 0 26.80 32.28 17.36 o 13 3 0 221.15 249.03 26.32 o 14 3 0 65.17 84.63 16.22 o 15 3 0 101.54 109.66 18.90 o 16 3 0 286.56 303.35 31.44 o 17 3 0 12.60 21.84 23.65 o 18 3 0 52.68 34.03 29.88 o 0 4 0 3303.27 3107.61 68.60 o 1 4 0 17.67 33.64 3.73 o 2 4 0 2588.37 2419.29 33.97 o 3 4 0 280.99 257.72 11.45 o 4 4 0 10517.27 10774.32 187.20 o 5 4 0 451.00 493.66 19.10 o 6 4 0 697.95 751.65 28.07 o 7 4 0 208.64 210.28 9.87 o 8 4 0 828.46 783.52 39.51 o 9 4 0 39.36 32.21 7.87 o 10 4 0 1803.68 1729.67 64.28 o 11 4 0 27.79 34.41 11.34 o 12 4 0 773.98 772.08 43.33 o 13 4 0 572.72 544.90 33.66 o 14 4 0 203.38 245.64 41.09 o 15 4 0 116.02 118.58 31.04 o 16 4 0 229.44 227.89 33.86 o 17 4 0 43.48 64.98 28.72 o 1 5 0 818.75 874.38 18.52 o 2 5 0 254.70 297.57 9.58 o 3 5 0 226.29 231.44 9.33 o 4 5 0 1332.32 1366.35 33.48 o 5 5 0 243.20 203.94 13.10 o 6 5 0 906.51 877.94 33.47 o 7 5 0 214.93 222.51 29.28 o 8 5 0 21.43 33.89 12.87 o 9 5 0 70.94 83.10 16.79 o 10 5 0 77.38 94.61 20.99 o 11 5 0 9.26 11.59 13.84 o 12 5 0 403.07 370.57 42.66 o 13 5 0 14.94 2.44 15.97 o 14 5 0 320.40 307.12 54.49 o 15 5 0 2.04 19.31 21.40 o 16 5 0 390.32 397.91 44.68 o 0 6 0 4123.91 4206.91 104.99 o 1 6 0 89.78 87.10 7.15 o 2 6 0 2320.77 2256.12 40.30 o 3 6 0 88.82 88.09 7.45 o 4 6 0 664.78 677.78 21.13 o 5 6 0 55.69 47.44 9.74 o 6 6 0 421.46 400.92 23.19 o 7 6 0 1360.21 1386.75 100.83 o 8 6 0 148.84 138.15 17.61 o 9 6 0 654.13 720.73 55.64 o 10 6 0 8.79 30.66 15.76 o 11 6 0 464.10 420.26 32.80 o 12 6 0 15.72 28.97 23.46 o 13 6 0 119.23 99.03 23.85 o 14 6 0 76.35 42.96 22.88 o 15 6 0 57.09 97.90 29.14 o 1 7 0 1411.42 1343.65 30.81 o 2 7 0 4.07 1.70 6.00 o 3 7 0 1200.56 1199.36 30.38 o 4 7 0 227.45 219.01 12.62 o 5 7 0 1942.48 2001.98 49.92 o 6 7 0 4.47 15.47 11.74 o 7 7 0 880.55 885.10 50.07 o 8 7 0 273.75 221.61 18.67 o 9 7 0 556.95 543.74 31.76 o 10 7 0 30.85 27.17 19.15 o 11 7 0 470.67 487.52 40.44 o 12 7 0 0.21 -9.82 21.44 o 13 7 0 138.21 178.45 32.15 o 14 7 0 66.08 55.12 26.88 o 0 8 0 492.81 486.55 23.13 o 1 8 0 1.65 3.26 8.10 o 2 8 0 6.20 -3.78 7.59 o 3 8 0 15.85 19.31 8.85 o 4 8 0 3.11 5.39 8.79 o 5 8 0 208.79 244.20 24.30 o 6 8 0 15.52 21.96 14.32 o 7 8 0 4.72 -1.29 16.23 o 8 8 0 242.47 229.93 28.69 o 9 8 0 161.38 185.67 22.80 o 10 8 0 340.34 262.31 26.38 o 11 8 0 650.13 572.25 41.25 o 12 8 0 765.13 654.46 42.61 o 1 9 0 2.53 -0.01 8.22 o 2 9 0 149.52 152.43 14.56 o 3 9 0 141.50 162.80 22.50 o 4 9 0 223.07 200.99 18.56 o 5 9 0 66.73 83.96 14.86 o 6 9 0 200.64 208.22 35.84 o 7 9 0 94.65 110.89 19.83 o 8 9 0 5.92 -1.13 15.28 o 9 9 0 19.95 7.23 16.87 o 0 10 0 18.57 32.91 15.23 o 1 10 0 0.25 -9.72 10.92 o 2 10 0 283.67 294.14 20.46 o 3 10 0 29.12 5.46 15.03 o 4 10 0 310.24 363.55 50.14 o 5 10 0 126.86 153.51 35.84 o -19 0 1 553.13 650.68 79.80 o -17 0 1 1066.64 1141.48 113.95 o -15 0 1 1079.38 1093.16 55.84 o -13 0 1 774.51 779.42 79.46 o -11 0 1 216.21 203.85 21.22 o -9 0 1 49.26 88.70 16.87 o -7 0 1 2692.04 2672.78 62.59 o -5 0 1 541.96 493.39 16.83 o -3 0 1 4414.74 4174.39 86.95 o 3 0 1 16194.51 16404.85 397.59 o 5 0 1 79.76 55.08 6.89 o 7 0 1 815.50 856.96 24.78 o 9 0 1 180.08 141.98 17.99 o 11 0 1 1741.45 1689.65 64.45 o 13 0 1 845.68 880.55 54.94 o 15 0 1 47.76 79.39 25.80 o 17 0 1 1702.54 1736.03 91.57 o 19 0 1 873.35 933.25 109.56 o -19 1 1 118.12 131.74 25.89 o -18 1 1 196.91 229.60 27.80 o -17 1 1 341.25 316.03 27.67 o -16 1 1 69.54 90.34 18.33 o -15 1 1 261.23 253.70 21.31 o -14 1 1 200.74 203.08 18.37 o -13 1 1 609.68 658.37 29.05 o -12 1 1 303.21 285.54 18.52 o -11 1 1 431.31 436.96 21.43 o -10 1 1 46.71 61.61 10.22 o -9 1 1 38.48 20.80 8.36 o -8 1 1 182.54 223.73 11.01 o -7 1 1 6265.77 6172.00 103.79 o -6 1 1 552.20 613.42 14.04 o -5 1 1 3062.37 2850.46 42.92 o -4 1 1 497.93 490.71 16.32 o -3 1 1 31324.83 30257.40 447.18 o -2 1 1 729.64 712.37 13.51 o -1 1 1 11228.85 10816.85 152.08 o 0 1 1 5335.91 4892.68 201.08 o 1 1 1 33054.71 31945.89 425.21 o 2 1 1 1186.95 1220.25 18.91 o 3 1 1 1721.82 1699.44 26.24 o 4 1 1 5555.48 5361.01 75.51 o 5 1 1 3711.14 3590.40 52.88 o 6 1 1 1369.65 1424.09 25.01 o 7 1 1 4263.53 4558.22 78.71 o 8 1 1 4836.48 5153.15 95.70 o 9 1 1 3971.62 4016.21 91.81 o 10 1 1 389.80 429.01 22.48 o 11 1 1 3136.13 3368.54 82.30 o 12 1 1 400.18 384.33 23.39 o 13 1 1 627.55 654.73 31.75 o 14 1 1 76.22 50.87 16.84 o 15 1 1 117.07 100.69 18.84 o 16 1 1 3.20 12.74 17.67 o 17 1 1 51.25 81.05 22.55 o 18 1 1 398.60 357.71 34.56 o -18 2 1 249.45 244.12 27.09 o -17 2 1 41.57 37.25 17.58 o -16 2 1 228.15 253.01 24.54 o -15 2 1 64.37 54.90 17.16 o -14 2 1 176.78 185.50 19.39 o -13 2 1 566.46 523.61 35.54 o -12 2 1 1027.40 1040.20 34.25 o -11 2 1 18.74 8.05 10.22 o -10 2 1 3184.54 3128.59 64.62 o -9 2 1 53.51 46.50 7.73 o -8 2 1 4781.43 5050.40 87.49 o -7 2 1 0.58 0.88 5.47 o -6 2 1 7168.21 7352.76 120.88 o -5 2 1 2806.94 3390.88 48.28 o -4 2 1 1102.69 1351.84 21.51 o -3 2 1 51409.64 51931.90 661.84 o -2 2 1 4354.45 4317.83 55.40 o -1 2 1 877.97 804.36 12.53 o 0 2 1 172.77 139.99 5.38 o 1 2 1 167.26 169.28 5.08 o 2 2 1 66890.25 63337.81 721.38 o 3 2 1 21650.11 21885.75 270.35 o 4 2 1 14805.29 15171.42 205.32 o 5 2 1 552.73 636.57 14.39 o 6 2 1 7582.88 7737.84 127.25 o 7 2 1 604.09 733.21 19.35 o 8 2 1 3933.31 4004.27 87.95 o 9 2 1 90.58 97.56 10.25 o 10 2 1 2830.07 2982.77 74.05 o 11 2 1 8.35 -6.22 10.56 o 12 2 1 623.85 670.55 30.64 o 13 2 1 9.78 9.43 12.79 o 14 2 1 538.96 492.31 31.35 o 15 2 1 799.39 854.13 43.51 o 16 2 1 19.45 30.07 17.43 o 17 2 1 64.70 39.33 21.34 o 18 2 1 16.59 28.92 22.16 o -18 3 1 112.18 84.11 28.52 o -17 3 1 54.06 12.06 27.92 o -16 3 1 397.43 426.23 29.89 o -15 3 1 94.53 60.18 16.53 o -14 3 1 1462.39 1420.26 47.91 o -13 3 1 42.24 14.43 12.36 o -12 3 1 684.99 702.99 31.08 o -11 3 1 608.78 617.23 38.73 o -10 3 1 1034.42 974.07 38.61 o -9 3 1 429.30 415.40 27.15 o -8 3 1 964.48 848.96 29.96 o -7 3 1 2649.91 2943.25 61.68 o -6 3 1 102.82 84.42 7.33 o -5 3 1 81.22 97.25 8.45 o -4 3 1 2816.04 3107.79 55.27 o -3 3 1 3481.66 3288.04 48.40 o -2 3 1 180.13 209.22 5.79 o -1 3 1 90.89 75.21 4.40 o 0 3 1 580.03 596.18 11.28 o 1 3 1 694.44 701.73 12.07 o 2 3 1 185.32 181.87 5.02 o 3 3 1 1212.53 1183.35 20.95 o 4 3 1 2043.78 2311.80 43.00 o 5 3 1 2.40 12.43 5.59 o 6 3 1 1579.70 1824.11 32.39 o 7 3 1 47.33 55.56 6.81 o 8 3 1 1623.78 1771.44 43.11 o 9 3 1 445.86 410.91 29.03 o 10 3 1 944.40 961.94 31.55 o 11 3 1 413.22 414.07 37.40 o 12 3 1 117.78 136.26 16.92 o 13 3 1 395.48 389.50 25.66 o 14 3 1 372.49 372.85 30.66 o 15 3 1 41.24 23.70 16.98 o 16 3 1 299.06 359.04 30.80 o 17 3 1 2.26 -20.84 22.19 o 18 3 1 179.91 184.69 33.40 o -17 4 1 186.99 221.46 49.81 o -16 4 1 34.97 50.31 24.77 o -15 4 1 532.70 504.27 36.11 o -14 4 1 484.35 401.53 31.42 o -13 4 1 407.87 413.78 37.46 o -12 4 1 214.36 214.61 20.97 o -11 4 1 163.83 167.73 16.70 o -10 4 1 130.52 143.80 13.44 o -9 4 1 499.14 523.49 19.86 o -8 4 1 23.31 28.30 7.47 o -7 4 1 2413.51 2484.96 50.20 o -6 4 1 58.98 77.74 10.69 o -5 4 1 2215.20 2418.95 53.12 o -4 4 1 55.65 59.39 7.97 o -3 4 1 168.08 190.08 8.21 o -2 4 1 424.94 396.14 9.89 o -1 4 1 662.39 717.12 12.76 o 0 4 1 2231.07 2107.84 31.98 o 1 4 1 568.99 657.44 12.45 o 2 4 1 2402.35 2314.50 31.85 o 3 4 1 1.13 1.52 3.50 o 4 4 1 10252.14 10664.00 201.22 o 5 4 1 1233.24 1348.19 37.36 o 6 4 1 2541.49 2775.66 72.85 o 7 4 1 154.42 148.29 12.53 o 8 4 1 4813.91 4970.49 84.80 o 9 4 1 562.74 573.99 24.00 o 10 4 1 224.54 236.87 12.86 o 11 4 1 113.17 134.37 12.04 o 12 4 1 1.78 -5.52 10.98 o 13 4 1 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38.16 o 14 5 1 25.55 24.20 20.17 o 15 5 1 25.51 22.98 25.18 o 16 5 1 90.09 105.47 30.38 o -15 6 1 38.35 23.97 23.71 o -14 6 1 41.95 -0.13 27.29 o -13 6 1 124.76 78.63 22.87 o -12 6 1 157.44 200.06 27.31 o -11 6 1 296.87 228.52 62.34 o -10 6 1 576.20 636.17 33.81 o -9 6 1 1226.76 1142.30 44.35 o -8 6 1 2614.66 2449.49 87.68 o -7 6 1 61.67 75.43 17.44 o -6 6 1 980.54 997.28 42.11 o -5 6 1 25.46 23.59 9.96 o -4 6 1 514.34 468.25 23.21 o -3 6 1 31.18 33.51 5.20 o -2 6 1 1761.40 1740.02 32.74 o -1 6 1 209.95 217.87 9.85 o 0 6 1 669.91 625.95 21.29 o 1 6 1 181.52 206.00 9.42 o 2 6 1 1297.33 1306.36 27.08 o 3 6 1 24.91 18.57 5.88 o 4 6 1 340.53 314.89 17.25 o 5 6 1 26.66 15.67 10.97 o 6 6 1 258.15 285.79 31.84 o 7 6 1 96.85 90.84 12.92 o 8 6 1 494.73 404.68 44.41 o 9 6 1 595.20 524.89 52.78 o 10 6 1 176.26 196.04 26.04 o 11 6 1 4.11 -10.33 15.40 o 12 6 1 71.77 67.75 20.26 o 13 6 1 191.05 195.97 34.49 o 14 6 1 103.31 75.71 27.29 o 15 6 1 51.32 46.15 28.08 o -14 7 1 61.24 42.03 24.52 o -13 7 1 0.34 2.99 21.21 o -12 7 1 210.50 173.12 40.96 o -11 7 1 12.54 44.10 20.86 o -10 7 1 272.63 232.23 27.94 o -9 7 1 0.27 8.59 16.35 o -8 7 1 35.36 47.39 20.49 o -7 7 1 15.77 20.43 12.02 o -6 7 1 5.29 0.23 11.09 o -5 7 1 67.88 40.59 13.56 o -4 7 1 161.77 176.82 13.11 o -3 7 1 126.05 113.40 11.39 o -2 7 1 353.22 368.86 13.77 o -1 7 1 228.56 237.55 11.63 o 0 7 1 303.90 288.57 11.41 o 1 7 1 77.02 72.90 7.95 o 2 7 1 84.53 99.88 9.48 o 3 7 1 2.20 9.70 7.21 o 4 7 1 30.26 28.92 7.99 o 5 7 1 4.59 -4.75 11.81 o 6 7 1 530.79 506.96 35.76 o 7 7 1 350.64 391.47 28.77 o 8 7 1 489.43 471.68 35.82 o 9 7 1 43.83 43.44 14.03 o 10 7 1 51.13 52.37 16.00 o 11 7 1 26.39 7.13 15.56 o 12 7 1 198.95 183.80 27.54 o 13 7 1 36.17 44.71 25.26 o 14 7 1 129.31 180.56 62.22 o -12 8 1 466.98 373.99 31.10 o -11 8 1 44.43 58.79 18.46 o -10 8 1 581.96 550.08 34.30 o -9 8 1 0.45 -1.30 13.79 o -8 8 1 199.78 162.04 34.05 o -7 8 1 103.41 118.58 20.65 o -6 8 1 711.74 790.81 49.76 o -5 8 1 108.46 101.46 12.85 o -4 8 1 922.19 976.39 28.63 o -3 8 1 250.02 244.14 14.59 o -2 8 1 1412.80 1452.36 37.45 o -1 8 1 77.37 77.47 8.87 o 0 8 1 1273.52 1385.67 32.38 o 1 8 1 15.47 2.97 7.95 o 2 8 1 685.71 730.48 31.00 o 3 8 1 0.28 2.11 7.64 o 4 8 1 811.43 822.90 26.75 o 5 8 1 115.32 117.74 19.49 o 6 8 1 872.31 899.15 36.92 o 7 8 1 295.03 263.69 22.01 o 8 8 1 737.61 769.89 40.22 o 9 8 1 526.11 429.87 75.18 o 10 8 1 18.13 7.81 16.33 o 11 8 1 437.25 422.72 34.49 o 12 8 1 10.61 7.11 17.85 o -9 9 1 131.87 100.13 26.29 o -8 9 1 6.56 1.05 16.15 o -7 9 1 468.48 445.00 40.77 o -6 9 1 13.64 27.48 37.88 o -5 9 1 452.22 441.21 27.17 o -4 9 1 5.17 -0.75 10.08 o -3 9 1 535.40 573.88 25.38 o -2 9 1 45.16 35.03 11.57 o -1 9 1 564.09 580.36 22.70 o 0 9 1 85.80 90.83 11.01 o 1 9 1 56.01 81.11 10.79 o 2 9 1 16.99 10.94 10.07 o 3 9 1 106.80 109.11 21.18 o 4 9 1 22.42 19.03 12.05 o 5 9 1 38.33 71.39 22.39 o 6 9 1 14.58 9.15 14.68 o 7 9 1 606.65 582.92 54.84 o 8 9 1 3.66 28.47 17.34 o 9 9 1 199.49 190.66 34.28 o -5 10 1 7.29 -10.82 24.35 o -4 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