#------------------------------------------------------------------------------ #$Date: 2019-04-09 05:47:41 +0300 (Tue, 09 Apr 2019) $ #$Revision: 214561 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021563.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_2021563 _cell_angle_alpha 90.000 _cell_angle_beta 106.140 _cell_angle_gamma 90.000 _cell_length_a 16.0181 _cell_length_b 15.8775 _cell_length_c 20.0316 _exptl_crystal_F_000 2408.00 _reflns_d_resolution_high 0.8553 _cod_data_source_file sk37182sup3.hkl _cod_data_source_block 2 _shelx_title ' cupva_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.45 _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 4 0 0 12073.36 15188.90 1369.61 o 6 0 0 83452.55 113643.78 12245.88 o 8 0 0 18394.87 24794.89 1917.06 o 10 0 0 6161.63 5290.82 453.97 o 12 0 0 542.88 832.20 111.68 o 14 0 0 1559.94 2273.09 233.49 o 16 0 0 1015.14 1716.80 445.22 o 2 1 0 1435.87 1233.62 71.84 o 3 1 0 1888.43 1825.45 92.87 o 4 1 0 4244.73 3706.29 155.98 o 5 1 0 32.19 4.70 21.25 o 6 1 0 12141.80 12084.29 663.64 o 7 1 0 5.40 51.99 76.80 o 8 1 0 2553.36 1988.90 134.90 o 9 1 0 1115.78 965.59 64.47 o 10 1 0 4344.43 4454.03 233.67 o 11 1 0 94.35 24.16 41.04 o 12 1 0 3.99 22.07 36.69 o 13 1 0 728.05 653.52 75.33 o 14 1 0 615.39 718.23 84.04 o 15 1 0 3378.10 3816.78 302.12 o 16 1 0 1274.93 1280.35 175.77 o 17 1 0 0.61 7.62 83.55 o 0 2 0 68.98 66.23 14.34 o 1 2 0 63896.99 88177.04 4722.83 o 2 2 0 1862.41 1474.58 67.23 o 3 2 0 236067.22 303914.81 13337.71 o 4 2 0 1325.08 1194.23 53.89 o 5 2 0 820.96 1017.99 99.95 o 6 2 0 740.67 682.59 55.65 o 7 2 0 33315.31 39176.77 2450.04 o 8 2 0 54.56 74.72 30.61 o 9 2 0 6042.00 6813.27 313.66 o 10 2 0 38.92 70.40 33.63 o 11 2 0 2099.56 2324.24 138.70 o 12 2 0 1.74 5.28 50.77 o 13 2 0 2477.46 2993.24 226.76 o 14 2 0 77.72 35.06 54.52 o 15 2 0 477.05 755.39 88.20 o 16 2 0 1361.37 1323.27 111.89 o 17 2 0 39.63 38.69 105.21 o 1 3 0 504.81 492.26 32.79 o 2 3 0 17809.16 15527.40 683.90 o 3 3 0 17360.92 18575.92 706.39 o 4 3 0 4632.23 4030.50 158.70 o 5 3 0 806.69 848.67 116.20 o 6 3 0 8866.95 8087.36 448.74 o 7 3 0 435.53 545.39 69.01 o 8 3 0 2308.38 1681.89 88.57 o 9 3 0 6801.50 6330.05 299.03 o 10 3 0 17.30 -37.54 41.31 o 11 3 0 1831.46 1871.58 140.59 o 12 3 0 209.03 242.92 53.25 o 13 3 0 1451.96 1697.34 113.08 o 14 3 0 222.52 228.86 56.44 o 15 3 0 2497.14 2741.91 154.03 o 16 3 0 444.08 389.75 62.26 o 17 3 0 297.60 249.68 81.85 o 0 4 0 638.32 809.12 97.57 o 1 4 0 634.83 402.43 42.12 o 2 4 0 27.27 79.99 13.71 o 3 4 0 2348.85 1741.56 82.74 o 4 4 0 50181.67 62537.71 3006.13 o 5 4 0 1440.78 1408.34 72.63 o 6 4 0 27675.18 38275.19 2072.09 o 7 4 0 44.49 69.72 27.55 o 8 4 0 3635.09 4368.67 195.43 o 9 4 0 24.37 -4.32 42.76 o 10 4 0 306.79 611.21 60.37 o 11 4 0 550.98 614.24 62.79 o 12 4 0 113.81 223.84 69.21 o 13 4 0 296.74 232.18 59.90 o 14 4 0 139.48 84.46 45.27 o 15 4 0 366.76 525.56 61.22 o 16 4 0 309.74 271.01 60.75 o 17 4 0 116.92 103.64 101.38 o 1 5 0 1509.79 856.14 125.90 o 2 5 0 707.17 706.04 91.28 o 3 5 0 10656.10 8467.05 412.33 o 4 5 0 8547.23 14516.81 787.56 o 5 5 0 24067.40 21983.47 1067.59 o 6 5 0 4696.60 5610.35 290.82 o 7 5 0 799.70 805.43 46.38 o 8 5 0 4807.29 4615.06 203.81 o 9 5 0 1519.56 1343.58 82.78 o 10 5 0 49.55 97.74 36.93 o 11 5 0 100.47 145.52 43.99 o 12 5 0 5829.84 7119.72 368.53 o 13 5 0 966.45 932.00 83.65 o 14 5 0 914.19 1119.04 83.99 o 15 5 0 246.91 359.89 53.63 o 16 5 0 904.27 1043.30 111.28 o 17 5 0 48.01 -24.43 88.13 o 0 6 0 4168.99 2133.73 273.84 o 1 6 0 149.40 506.76 97.57 o 2 6 0 742.00 537.83 57.62 o 3 6 0 8239.93 9947.40 488.26 o 4 6 0 189.57 206.88 48.16 o 5 6 0 91.62 111.61 41.47 o 6 6 0 694.43 626.44 41.49 o 7 6 0 4234.76 4739.75 171.16 o 8 6 0 5591.15 5554.30 247.57 o 9 6 0 1582.09 2034.58 111.99 o 10 6 0 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74.40 46.15 o 13 10 0 272.04 234.95 51.47 o 14 10 0 428.57 255.80 65.21 o 15 10 0 587.85 610.63 116.46 o 1 11 0 1036.76 1374.21 69.73 o 2 11 0 2334.30 2107.69 95.81 o 3 11 0 298.01 443.45 90.30 o 4 11 0 72.19 74.99 28.32 o 5 11 0 206.52 278.06 36.55 o 6 11 0 0.69 -13.46 28.47 o 7 11 0 325.28 284.98 71.51 o 8 11 0 331.45 467.19 45.96 o 9 11 0 3505.78 3903.38 215.03 o 10 11 0 1711.13 1599.21 119.80 o 11 11 0 256.59 187.56 51.79 o 12 11 0 1582.06 1464.40 101.71 o 13 11 0 604.69 789.40 74.96 o 14 11 0 2172.08 1288.29 139.70 o 0 12 0 14155.15 16645.15 900.00 o 1 12 0 683.98 968.84 59.00 o 2 12 0 9786.85 10027.90 420.24 o 3 12 0 2676.84 2463.57 118.84 o 4 12 0 13153.60 12664.86 525.96 o 5 12 0 280.16 232.53 39.96 o 6 12 0 1319.76 1215.91 80.83 o 7 12 0 3.18 28.58 34.93 o 8 12 0 4952.18 4644.67 316.80 o 9 12 0 136.37 95.30 64.06 o 10 12 0 8669.90 8823.94 574.23 o 11 12 0 520.26 783.00 73.48 o 12 12 0 4759.85 4227.18 245.71 o 13 12 0 2.54 90.71 46.79 o 1 13 0 333.44 337.82 37.21 o 2 13 0 390.15 509.07 79.99 o 3 13 0 291.20 288.88 40.21 o 4 13 0 9.43 21.35 33.60 o 5 13 0 629.72 531.93 75.23 o 6 13 0 1086.48 875.20 98.71 o 7 13 0 1.32 8.69 36.11 o 8 13 0 504.00 505.73 89.04 o 9 13 0 16.28 -50.46 50.46 o 10 13 0 182.94 131.62 53.36 o 11 13 0 239.81 184.36 52.50 o 12 13 0 283.11 180.35 78.42 o 0 14 0 3445.68 4132.45 289.18 o 1 14 0 8701.53 9612.11 482.75 o 2 14 0 32.06 101.15 39.59 o 3 14 0 5460.77 5961.66 309.25 o 4 14 0 168.54 217.18 45.01 o 5 14 0 3286.95 2871.23 164.61 o 6 14 0 798.95 383.83 67.25 o 7 14 0 2368.44 2261.22 178.03 o 8 14 0 155.96 218.93 57.23 o 9 14 0 263.53 172.93 97.23 o 10 14 0 222.09 106.67 51.09 o 11 14 0 40.71 49.31 62.81 o 1 15 0 302.53 316.46 49.74 o 2 15 0 39.73 11.32 45.77 o 3 15 0 272.47 302.20 50.00 o 4 15 0 1709.16 1690.43 129.63 o 5 15 0 4059.03 4265.94 297.95 o 6 15 0 107.56 99.04 54.85 o 7 15 0 1389.15 1440.63 167.37 o 8 15 0 537.24 499.25 88.28 o 9 15 0 630.54 770.11 103.05 o 10 15 0 21.29 4.05 52.88 o 0 16 0 133.79 105.54 76.02 o 1 16 0 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