#------------------------------------------------------------------------------ #$Date: 2019-10-05 06:59:23 +0300 (Sat, 05 Oct 2019) $ #$Revision: 219110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021787.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_2021787 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.5640 _cell_length_b 5.3970 _cell_length_c 17.1610 _exptl_crystal_F_000 2360.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file ku3252Isup2.hkl _cod_data_source_block I _shelx_title ' Compound X P n 21 a (' _shelx_refln_list_code 4 _shelx_f_calc_maximum 893.63 _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+1/2, y, -z+1/2' '-x, y+1/2, -z' 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 0 -6 0 159958.45 148567.48 4365.88 o 2 -6 0 4453.67 4451.65 718.02 o 4 -6 0 4893.25 7373.69 837.03 o 6 -6 0 26386.18 22628.03 1836.86 o 8 -6 0 15056.64 20069.26 1829.82 o 10 -6 0 1658.00 3107.63 1292.69 o 12 -6 0 18376.21 25171.13 2218.17 o 2 -5 0 1374.04 1657.75 654.18 o 4 -5 0 50505.57 50488.55 2206.63 o 6 -5 0 4336.75 4743.18 484.61 o 8 -5 0 53962.87 57149.97 1747.51 o 10 -5 0 52544.52 57452.90 1825.84 o 12 -5 0 7982.74 9517.55 957.31 o 14 -5 0 2519.87 3177.32 1296.61 o 16 -5 0 21911.51 20069.26 2031.04 o 0 -4 0 607718.25 592635.00 11988.94 o 2 -4 0 6459.25 8570.99 569.28 o 4 -4 0 5774.72 5058.91 382.60 o 6 -4 0 25536.94 27266.76 746.72 o 8 -4 0 16508.29 19991.11 893.74 o 10 -4 0 2498.62 3157.36 759.88 o 12 -4 0 15792.06 18764.76 1035.74 o 14 -4 0 24680.16 27177.98 1993.46 o 16 -4 0 5019.85 5257.19 1151.37 o 18 -4 0 2389.29 4115.33 1351.42 o 20 -4 0 65194.36 61956.95 3215.69 o 2 -3 0 5069.51 3620.10 189.07 o 4 -3 0 151667.16 150949.80 2952.58 o 6 -3 0 5822.47 5359.33 589.02 o 8 -3 0 84211.02 87926.99 1152.39 o 10 -3 0 87354.27 84901.46 1487.51 o 12 -3 0 17842.44 20879.64 958.36 o 14 -3 0 3054.96 3499.41 687.85 o 16 -3 0 51111.56 45277.95 1570.56 o 18 -3 0 5992.41 7734.79 1206.96 o 20 -3 0 3642.29 4127.07 1182.29 o 22 -3 0 11821.07 10282.83 1561.26 o 0 -2 0 797244.56 763918.19 18489.61 o 2 -2 0 451.86 197.99 98.29 o 4 -2 0 10674.68 8459.78 210.70 o 6 -2 0 157565.47 160000.41 1434.52 o 8 -2 0 31819.05 36510.70 735.84 o 10 -2 0 2008.29 1460.84 170.04 o 12 -2 0 37307.46 40493.52 854.03 o 14 -2 0 42389.39 42748.61 1782.65 o 16 -2 0 11491.11 10514.83 771.47 o 18 -2 0 1630.32 680.36 584.37 o 20 -2 0 120005.70 125903.44 3767.68 o 4 -1 0 316351.66 312154.31 2830.26 o 6 -1 0 3488.48 3402.36 141.52 o 8 -1 0 208073.41 213841.03 1854.14 o 10 -1 0 210648.55 213658.22 2297.64 o 12 -1 0 1661.76 1494.64 239.90 o 14 -1 0 1571.43 1148.60 300.06 o 16 -1 0 82839.10 83415.52 1517.26 o 18 -1 0 12963.84 11543.12 746.99 o 20 -1 0 1818.15 1840.69 599.76 o 22 -1 0 11149.87 12194.86 1426.58 o 6 0 0 109203.28 110129.98 835.81 o 8 0 0 415.52 261.19 78.18 o 10 0 0 18860.14 19234.27 288.94 o 12 0 0 64852.73 64990.62 758.71 o 14 0 0 32922.59 31882.26 582.14 o 16 0 0 83.01 -97.23 270.54 o 18 0 0 1521.25 1699.29 330.07 o 20 0 0 143770.19 145491.94 2928.11 o 22 0 0 24297.52 23056.31 1827.47 o 24 0 0 5806.50 7336.49 1470.43 o 4 1 0 312148.81 315976.50 2145.77 o 6 1 0 3388.03 3563.69 126.88 o 8 1 0 215584.98 215858.94 1705.65 o 10 1 0 212106.59 211324.05 1891.87 o 12 1 0 2180.50 2051.09 256.28 o 14 1 0 1400.22 1160.80 415.32 o 16 1 0 79038.65 80406.84 1502.63 o 18 1 0 11302.77 11277.41 644.13 o 20 1 0 2173.48 1046.77 693.98 o 22 1 0 10609.81 12870.50 1121.15 o 24 1 0 21388.12 20443.25 1146.62 o 0 2 0 798580.69 770740.62 8986.43 o 2 2 0 169.32 411.88 74.62 o 4 2 0 7900.36 8621.32 214.52 o 6 2 0 156878.30 160859.17 1836.66 o 8 2 0 36935.66 35263.50 544.92 o 10 2 0 1263.86 1642.79 233.70 o 12 2 0 40792.09 37883.57 783.42 o 14 2 0 44883.65 43318.05 889.32 o 16 2 0 10026.82 10969.78 506.23 o 18 2 0 1865.04 1231.43 561.72 o 20 2 0 117852.39 119694.59 2355.99 o 22 2 0 13076.59 13972.56 1002.12 o 24 2 0 473.03 1052.92 959.61 o 2 3 0 2836.85 3982.51 203.86 o 4 3 0 152594.09 152455.19 1646.67 o 6 3 0 5603.61 5132.04 271.90 o 8 3 0 88228.77 87184.80 1098.21 o 10 3 0 85468.65 87886.00 1214.62 o 12 3 0 21527.53 20049.70 565.25 o 14 3 0 2779.94 4288.79 636.41 o 16 3 0 49625.64 51092.16 2216.57 o 18 3 0 7161.62 6587.48 1014.40 o 20 3 0 4697.98 4852.53 822.16 o 22 3 0 10739.76 12458.04 1100.47 o 0 4 0 598382.38 595374.69 7276.38 o 2 4 0 8554.87 7588.60 327.62 o 4 4 0 3486.17 5601.09 597.39 o 6 4 0 26372.47 24655.95 713.47 o 8 4 0 22098.11 19190.89 648.46 o 10 4 0 2654.88 2217.40 334.94 o 12 4 0 18940.06 17263.41 741.91 o 14 4 0 25637.29 25370.15 1097.73 o 16 4 0 4927.32 5701.12 790.51 o 18 4 0 2533.20 2713.74 886.40 o 20 4 0 61548.79 61915.79 1931.59 o 2 5 0 2320.96 2304.27 346.73 o 4 5 0 49690.89 50812.46 1156.30 o 6 5 0 4960.17 4352.26 667.25 o 8 5 0 55196.45 56532.20 1264.96 o 10 5 0 53689.20 54011.70 1361.71 o 12 5 0 8899.66 9353.56 863.20 o 14 5 0 2305.12 2384.36 778.72 o 16 5 0 18755.91 18668.49 1250.11 o 0 6 0 150426.45 154275.45 2801.54 o 2 6 0 4033.92 6409.02 578.50 o 4 6 0 3944.56 6265.35 677.96 o 6 6 0 24252.24 24449.76 1247.98 o 8 6 0 19748.24 19201.88 976.04 o 10 6 0 1634.20 364.96 696.59 o 12 6 0 21977.26 19924.22 1258.03 o 0 -7 1 665.82 385.82 900.66 o 1 -7 1 674.84 156.27 866.71 o 1 -6 1 13348.93 15946.05 724.61 o 2 -6 1 2064.09 2004.62 553.54 o 3 -6 1 1814.35 2149.46 994.77 o 4 -6 1 1287.35 2355.40 507.87 o 5 -6 1 15504.44 17040.66 1143.09 o 6 -6 1 767.04 1403.03 815.05 o 7 -6 1 922.18 511.31 796.05 o 8 -6 1 2587.70 2446.83 818.22 o 9 -6 1 6184.44 6260.12 1053.27 o 10 -6 1 262.50 -700.62 824.54 o 11 -6 1 8878.86 9525.69 1692.80 o 12 -6 1 14366.05 12433.68 1318.23 o 13 -6 1 1752.79 1553.09 1845.48 o 0 -5 1 2644.46 2709.96 379.73 o 1 -5 1 3859.44 3788.94 488.90 o 2 -5 1 1359.79 779.21 294.65 o 3 -5 1 17932.00 19466.28 579.00 o 4 -5 1 30097.69 29613.53 686.37 o 5 -5 1 19330.59 18870.77 560.04 o 6 -5 1 1225.92 1789.69 316.45 o 7 -5 1 3390.53 3566.75 355.04 o 8 -5 1 1446.99 2959.43 512.42 o 9 -5 1 49152.90 48040.12 2087.85 o 10 -5 1 5365.44 5658.15 628.86 o 11 -5 1 9603.91 10305.91 827.99 o 12 -5 1 4260.51 5867.86 731.68 o 13 -5 1 2694.79 2033.28 685.86 o 14 -5 1 1793.81 1057.14 693.23 o 15 -5 1 14218.90 13903.36 991.22 o 16 -5 1 4618.21 3652.13 867.53 o 17 -5 1 2973.24 3094.64 1780.10 o 1 -4 1 25463.60 25139.01 478.91 o 2 -4 1 1117.90 2037.12 191.59 o 3 -4 1 653.37 633.57 225.66 o 4 -4 1 14923.33 17114.77 351.50 o 5 -4 1 46473.35 46719.37 707.07 o 6 -4 1 1101.82 1484.89 235.48 o 7 -4 1 1685.02 1799.54 223.89 o 8 -4 1 6910.38 6745.56 294.60 o 9 -4 1 38578.55 38776.80 637.58 o 10 -4 1 1763.67 1276.72 370.94 o 11 -4 1 18490.00 17894.63 697.41 o 12 -4 1 31379.57 27548.82 866.45 o 13 -4 1 8742.44 8166.04 685.83 o 14 -4 1 3390.00 2949.32 609.09 o 15 -4 1 10187.58 11294.37 831.96 o 16 -4 1 459.18 -130.86 623.64 o 17 -4 1 11719.58 13155.10 914.33 o 18 -4 1 15612.18 15629.50 1003.82 o 19 -4 1 7842.61 9575.08 959.54 o 20 -4 1 9582.20 8837.77 1606.67 o 0 -3 1 4349.31 3968.38 213.65 o 1 -3 1 6515.89 6169.28 190.26 o 2 -3 1 341.90 330.46 104.43 o 3 -3 1 29031.96 29965.03 378.23 o 4 -3 1 102632.33 101233.04 846.16 o 5 -3 1 55509.24 54480.18 601.79 o 6 -3 1 866.90 1116.56 142.75 o 7 -3 1 1818.63 1342.07 187.07 o 8 -3 1 2043.50 3075.29 157.06 o 9 -3 1 88540.72 87004.60 927.65 o 10 -3 1 28579.64 28717.93 393.67 o 11 -3 1 16868.20 15203.89 455.97 o 12 -3 1 7777.17 8455.56 472.89 o 13 -3 1 8607.97 9096.90 515.65 o 14 -3 1 5452.66 5862.32 483.05 o 15 -3 1 17053.72 16761.26 689.14 o 16 -3 1 8598.65 7518.45 672.71 o 17 -3 1 8349.43 9726.86 738.31 o 18 -3 1 10446.77 9815.95 762.47 o 19 -3 1 4733.97 3323.85 661.31 o 20 -3 1 608.06 739.59 854.17 o 21 -3 1 5343.18 5428.08 997.47 o 22 -3 1 3722.02 2965.32 1291.13 o 1 -2 1 2153.92 2569.68 89.74 o 2 -2 1 286.16 546.61 101.70 o 3 -2 1 15032.09 15622.93 181.08 o 4 -2 1 9303.76 10109.00 159.90 o 5 -2 1 127185.66 129070.08 817.33 o 6 -2 1 5637.50 5561.57 137.85 o 7 -2 1 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330.06 o 18 -1 1 16076.21 15915.71 538.82 o 19 -1 1 7279.73 7567.94 450.51 o 20 -1 1 1981.06 1878.27 491.17 o 21 -1 1 10351.24 10236.35 2072.15 o 22 -1 1 10099.74 9716.74 1447.72 o 23 -1 1 1686.66 931.74 1134.53 o 5 0 1 143800.67 146150.20 736.67 o 6 0 1 87.72 155.44 48.56 o 7 0 1 1090.55 1349.69 64.97 o 8 0 1 26737.38 27327.33 234.42 o 9 0 1 104716.23 106931.89 626.57 o 10 0 1 7227.61 7222.41 142.20 o 11 0 1 27838.33 27358.19 353.64 o 12 0 1 91683.48 93258.09 695.59 o 13 0 1 31938.48 31984.67 458.64 o 14 0 1 960.40 814.16 176.09 o 15 0 1 22574.00 23332.21 405.09 o 16 0 1 7711.83 7270.05 277.54 o 17 0 1 35442.28 36276.76 567.46 o 18 0 1 34219.49 33425.89 593.40 o 19 0 1 5911.30 5772.73 413.75 o 20 0 1 16159.54 15763.56 592.82 o 21 0 1 15.66 454.76 527.90 o 22 0 1 8247.63 8500.87 998.30 o 23 0 1 2559.93 4286.00 958.19 o 24 0 1 2045.39 4025.28 1358.46 o 25 0 1 3450.89 2951.82 1490.00 o 3 1 1 48712.44 49119.41 316.07 o 4 1 1 108337.20 111513.04 592.94 o 5 1 1 79138.71 81194.94 463.82 o 6 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o 12 2 1 64891.37 67150.05 962.72 o 13 2 1 10483.41 10379.72 297.74 o 14 2 1 2905.84 2715.14 256.39 o 15 2 1 51373.85 51169.32 719.93 o 16 2 1 1718.85 1757.83 280.67 o 17 2 1 13404.22 13296.39 477.52 o 18 2 1 34404.09 36453.08 835.40 o 19 2 1 7061.62 6961.16 506.03 o 20 2 1 22675.83 21128.17 726.95 o 21 2 1 4140.92 4144.12 580.57 o 22 2 1 5363.49 5485.00 568.53 o 23 2 1 3487.94 3379.54 605.35 o 24 2 1 1468.24 1031.00 605.42 o 0 3 1 5075.31 4725.69 208.39 o 1 3 1 5803.86 6108.27 168.19 o 2 3 1 77.64 99.27 97.72 o 3 3 1 31280.60 29525.24 324.74 o 4 3 1 99566.14 101429.73 865.22 o 5 3 1 53984.57 54922.16 576.57 o 6 3 1 1119.67 1214.73 139.47 o 7 3 1 1550.53 1353.00 130.71 o 8 3 1 4187.37 3093.27 149.56 o 9 3 1 89310.31 87443.55 876.86 o 10 3 1 30012.21 29166.13 454.98 o 11 3 1 16250.97 15998.53 364.56 o 12 3 1 8925.63 8453.75 281.91 o 13 3 1 7854.99 7941.28 381.50 o 14 3 1 5200.41 5275.63 351.48 o 15 3 1 16628.91 16507.68 604.71 o 16 3 1 7434.35 9101.97 512.36 o 17 3 1 9582.03 9293.75 765.15 o 18 3 1 10748.89 10935.44 600.97 o 19 3 1 4394.27 5031.04 520.10 o 20 3 1 1062.41 1094.73 518.53 o 21 3 1 5520.83 4732.79 671.27 o 22 3 1 3328.03 3938.33 1089.20 o 1 4 1 25635.68 24763.93 510.81 o 2 4 1 2048.35 1357.88 179.23 o 3 4 1 524.24 567.45 198.88 o 4 4 1 18411.82 16329.80 419.46 o 5 4 1 46977.28 46108.80 919.26 o 6 4 1 1217.98 891.26 239.06 o 7 4 1 2370.62 1686.64 235.82 o 8 4 1 6321.79 6610.83 333.91 o 9 4 1 38311.84 38077.43 610.64 o 10 4 1 766.59 1255.01 266.18 o 11 4 1 17168.86 16958.98 489.85 o 12 4 1 28705.45 28760.34 628.36 o 13 4 1 8162.36 7432.07 472.74 o 14 4 1 3010.08 2684.15 406.45 o 15 4 1 11152.38 10285.23 615.15 o 16 4 1 748.63 1256.14 448.72 o 17 4 1 12103.61 12939.60 699.27 o 18 4 1 14673.52 13229.32 740.89 o 19 4 1 8525.82 8607.83 1132.71 o 20 4 1 10774.58 9822.73 768.94 o 0 5 1 3143.40 2896.03 368.04 o 1 5 1 3896.71 4158.00 325.06 o 2 5 1 1157.26 1690.08 303.26 o 3 5 1 19817.35 18980.96 465.20 o 4 5 1 29054.65 30322.38 596.37 o 5 5 1 18805.55 18784.21 514.92 o 6 5 1 2137.98 1691.35 308.23 o 7 5 1 3262.25 3278.99 336.01 o 8 5 1 2155.67 2622.76 366.56 o 9 5 1 48924.71 48233.70 857.45 o 10 5 1 5722.19 5746.18 491.59 o 11 5 1 9438.84 9910.02 530.83 o 12 5 1 5225.96 5350.84 492.31 o 13 5 1 2199.09 3326.39 521.70 o 14 5 1 1495.47 1772.23 503.80 o 15 5 1 13994.87 14629.97 773.70 o 16 5 1 3409.49 5051.32 749.18 o 17 5 1 3756.20 1725.74 843.03 o 1 6 1 13946.56 16348.22 508.61 o 2 6 1 2523.47 3140.65 383.44 o 3 6 1 1572.89 2266.51 402.46 o 4 6 1 2181.67 2380.13 392.93 o 5 6 1 16360.99 15394.86 603.17 o 6 6 1 793.63 1062.73 377.62 o 7 6 1 540.68 924.70 440.64 o 8 6 1 1795.50 2268.32 521.70 o 9 6 1 5510.60 5848.66 523.59 o 10 6 1 147.02 41.63 463.08 o 11 6 1 8134.83 9145.79 679.97 o 12 6 1 12866.00 12927.15 745.22 o 13 6 1 1561.18 1101.57 978.02 o 0 7 1 1558.74 241.85 811.00 o 1 7 1 698.39 1386.92 898.11 o 0 -6 2 4732.43 4299.01 728.32 o 1 -6 2 1447.69 1347.19 471.43 o 2 -6 2 1193.50 1512.61 472.86 o 3 -6 2 205.63 -475.31 475.31 o 4 -6 2 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816.58 o 7 2 20 2629.41 2022.57 899.45 o 8 2 20 1718.72 2289.97 712.33 o 1 3 20 5289.34 6096.14 866.26 o 2 3 20 4516.85 4969.66 842.03 o 1 -2 21 13159.54 13763.46 860.14 o 2 -2 21 32493.78 30050.24 992.08 o 3 -2 21 402.12 1234.88 621.75 o 4 -2 21 5589.65 5609.54 778.46 o 0 -1 21 72.30 1272.36 761.16 o 1 -1 21 5414.70 5283.85 854.93 o 2 -1 21 25065.71 28360.40 1154.46 o 3 -1 21 21052.41 19583.71 1021.27 o 4 -1 21 1166.17 1682.75 657.55 o 5 -1 21 4584.97 5245.86 813.26 o 6 -1 21 331.49 -63.77 692.36 o 7 -1 21 4693.16 5368.62 796.34 o 1 0 21 16744.84 18015.09 1001.52 o 2 0 21 46628.04 48338.52 1386.04 o 3 0 21 95.49 -184.66 672.81 o 4 0 21 10412.42 11071.17 859.64 o 5 0 21 155.55 1105.42 784.18 o 6 0 21 1698.46 2980.25 801.47 o 7 0 21 7822.08 6963.80 785.39 o 8 0 21 1184.33 451.25 710.29 o 0 1 21 484.48 71.22 910.42 o 1 1 21 5821.10 4385.96 769.81 o 2 1 21 25555.32 26275.35 1140.27 o 3 1 21 21290.76 20968.99 1030.31 o 4 1 21 1231.70 -289.24 2041.22 o 5 1 21 4513.84 4049.65 759.99 o 6 1 21 491.52 582.84 730.14 o 7 1 21 4435.45 5835.52 992.09 o 1 2 21 13228.91 13693.23 953.20 o 2 2 21 32078.81 30887.31 1232.81 o 3 2 21 437.48 1364.70 754.45 o 4 2 21 5032.29 5623.73 803.57 o 1 -1 22 1048.91 1714.80 873.26 o 2 -1 22 1612.95 2322.23 800.77 o 0 0 22 2455.05 645.03 1015.75 o 1 0 22 4124.15 4293.76 799.26 o 2 0 22 20136.09 19932.97 1047.10 o 3 0 22 14748.50 13829.87 952.51 o 4 0 22 1813.58 2345.90 871.85 o 1 1 22 1685.12 2799.87 810.92 o 2 1 22 1898.46 174.25 756.84 o