#------------------------------------------------------------------------------ #$Date: 2016-09-24 03:59:14 +0300 (Sat, 24 Sep 2016) $ #$Revision: 186749 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/18/2241852.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_2241852 _cell_angle_alpha 90.000 _cell_angle_beta 116.428 _cell_angle_gamma 90.000 _cell_length_a 18.5025 _cell_length_b 17.8739 _cell_length_c 19.7857 _exptl_crystal_F_000 2624.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file lh5822Isup2.hkl _cod_data_source_block I _shelx_title ' 2016_05_05_DS031_1_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.83 _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 11460.67 10437.81 107.85 o 4 0 0 11.04 52.49 8.04 o 6 0 0 37279.19 34438.24 466.96 o 8 0 0 1406.57 1868.27 32.79 o 10 0 0 120.10 153.10 19.33 o 12 0 0 1549.31 1663.72 42.64 o 14 0 0 224.34 232.11 25.31 o 16 0 0 1661.50 1697.34 102.32 o 18 0 0 84.92 103.83 58.68 o 20 0 0 416.09 452.93 79.75 o 2 1 0 17611.44 17425.27 134.67 o 3 1 0 6830.12 6908.61 60.53 o 4 1 0 10.72 12.52 4.78 o 5 1 0 179.16 159.23 7.28 o 6 1 0 3506.50 3284.33 30.91 o 7 1 0 18.09 32.23 5.90 o 8 1 0 53.90 57.37 6.91 o 9 1 0 22.80 24.39 6.58 o 10 1 0 79.35 81.23 8.39 o 11 1 0 9780.14 9710.42 87.98 o 12 1 0 561.69 561.76 17.89 o 13 1 0 2542.84 2436.15 51.77 o 14 1 0 1119.29 1131.01 54.73 o 15 1 0 1419.79 1322.93 42.22 o 16 1 0 7.67 53.37 24.80 o 17 1 0 324.58 330.62 46.28 o 18 1 0 0.12 10.27 36.60 o 19 1 0 823.70 869.27 67.03 o 20 1 0 49.43 73.56 45.21 o 0 2 0 16721.84 16668.58 591.36 o 1 2 0 6614.68 6710.54 130.97 o 2 2 0 38222.86 38090.45 494.26 o 3 2 0 81558.97 82613.44 847.27 o 4 2 0 3811.36 4203.29 37.94 o 5 2 0 3257.79 3175.55 32.89 o 6 2 0 18.51 23.44 6.00 o 7 2 0 3.85 14.36 7.77 o 8 2 0 72.38 104.71 8.34 o 9 2 0 3155.37 3259.18 37.47 o 10 2 0 113.18 123.82 9.61 o 11 2 0 0.53 7.93 7.79 o 12 2 0 1004.04 989.07 28.06 o 13 2 0 512.10 472.93 29.09 o 14 2 0 321.38 336.20 26.46 o 15 2 0 490.68 425.46 38.23 o 16 2 0 122.04 153.30 28.71 o 17 2 0 325.37 411.36 57.59 o 18 2 0 595.44 608.89 46.26 o 19 2 0 0.42 27.09 40.43 o 1 3 0 678.62 649.05 26.48 o 2 3 0 25295.53 23957.26 289.09 o 3 3 0 821.91 895.64 36.08 o 4 3 0 93708.52 93318.91 788.83 o 5 3 0 2322.01 2401.21 25.54 o 6 3 0 1403.17 1590.00 20.52 o 7 3 0 1461.62 1456.35 30.03 o 8 3 0 8231.55 8879.58 78.18 o 9 3 0 1311.53 1125.94 30.69 o 10 3 0 9343.10 9037.87 81.67 o 11 3 0 597.35 750.91 18.52 o 12 3 0 1398.85 1496.20 40.18 o 13 3 0 78.65 105.09 19.08 o 14 3 0 1488.64 1450.77 45.39 o 15 3 0 88.01 72.70 20.54 o 16 3 0 31.43 35.28 20.78 o 17 3 0 4.81 -14.23 24.70 o 18 3 0 46.85 2.54 29.90 o 19 3 0 524.50 524.34 45.07 o 0 4 0 231.60 389.85 15.68 o 1 4 0 24780.75 25527.00 282.08 o 2 4 0 557.92 521.06 20.12 o 3 4 0 9342.83 9605.73 93.97 o 4 4 0 369.85 370.39 11.16 o 5 4 0 17945.49 17259.89 157.67 o 6 4 0 410.58 411.37 12.06 o 7 4 0 14984.92 15947.21 130.99 o 8 4 0 315.73 224.24 11.20 o 9 4 0 1058.88 914.51 18.44 o 10 4 0 1433.79 1426.60 23.18 o 11 4 0 1082.48 1120.75 24.23 o 12 4 0 80.86 64.63 12.52 o 13 4 0 37.28 48.43 13.66 o 14 4 0 245.34 287.79 32.69 o 15 4 0 797.24 649.41 58.86 o 16 4 0 401.08 317.66 28.09 o 17 4 0 780.73 759.23 39.22 o 18 4 0 59.03 28.28 26.99 o 19 4 0 12.94 -8.99 27.65 o 1 5 0 7227.75 7300.66 73.19 o 2 5 0 125.85 101.38 10.35 o 3 5 0 0.63 5.73 7.18 o 4 5 0 10386.39 10972.20 108.48 o 5 5 0 1775.04 1716.06 25.15 o 6 5 0 33531.77 36770.68 313.40 o 7 5 0 3163.56 3540.61 41.86 o 8 5 0 51.22 41.60 7.14 o 9 5 0 3933.05 4031.44 57.03 o 10 5 0 769.64 899.25 31.96 o 11 5 0 298.95 287.55 15.71 o 12 5 0 57.82 62.36 17.67 o 13 5 0 376.94 412.35 23.41 o 14 5 0 2327.76 2289.68 52.60 o 15 5 0 0.58 18.09 19.51 o 16 5 0 118.41 109.72 32.80 o 17 5 0 0.27 -1.62 21.92 o 18 5 0 1.63 1.97 31.46 o 19 5 0 0.08 15.83 34.23 o 0 6 0 24045.52 22874.69 378.52 o 1 6 0 2240.84 2007.86 32.10 o 2 6 0 167.66 190.82 10.71 o 3 6 0 33376.95 34191.48 499.02 o 4 6 0 341.22 454.75 19.64 o 5 6 0 6205.18 6217.13 112.30 o 6 6 0 10842.46 10925.24 92.96 o 7 6 0 4271.35 4104.13 41.84 o 8 6 0 52.74 52.90 7.45 o 9 6 0 1297.30 1333.88 25.53 o 10 6 0 852.96 902.18 22.74 o 11 6 0 160.18 160.97 12.89 o 12 6 0 113.93 128.75 15.13 o 13 6 0 950.91 1002.66 30.73 o 14 6 0 60.46 56.23 19.63 o 15 6 0 535.38 484.87 32.65 o 16 6 0 627.43 600.47 41.78 o 17 6 0 206.78 167.04 29.89 o 18 6 0 11.39 19.80 28.67 o 19 6 0 25.68 36.16 35.91 o 1 7 0 2081.95 2559.08 33.67 o 2 7 0 10270.77 9782.28 98.60 o 3 7 0 514.00 413.25 22.00 o 4 7 0 208.94 172.58 16.20 o 5 7 0 613.02 510.77 19.76 o 6 7 0 46.11 89.88 14.80 o 7 7 0 2144.65 2006.35 26.06 o 8 7 0 300.90 212.06 12.53 o 9 7 0 8.30 3.10 8.71 o 10 7 0 46.66 80.37 11.20 o 11 7 0 1065.87 1120.98 26.46 o 12 7 0 267.84 243.02 18.80 o 13 7 0 225.12 266.93 20.57 o 14 7 0 107.46 167.47 26.62 o 15 7 0 42.80 41.87 23.85 o 16 7 0 53.45 57.23 26.45 o 17 7 0 216.82 314.62 34.17 o 18 7 0 2.84 19.00 27.26 o 0 8 0 86.75 92.58 22.89 o 1 8 0 0.48 10.43 8.01 o 2 8 0 18.78 48.79 8.91 o 3 8 0 33.87 63.28 11.29 o 4 8 0 85.17 150.22 17.44 o 5 8 0 1817.88 1780.33 41.63 o 6 8 0 710.87 666.45 32.58 o 7 8 0 3131.75 3173.36 43.93 o 8 8 0 702.97 729.59 24.64 o 9 8 0 2309.92 2399.06 36.12 o 10 8 0 111.80 95.10 14.78 o 11 8 0 282.90 263.79 18.16 o 12 8 0 3.72 -1.68 14.54 o 13 8 0 387.10 446.89 34.97 o 14 8 0 1092.11 1082.09 46.52 o 15 8 0 139.92 136.48 33.23 o 16 8 0 39.18 37.81 40.83 o 17 8 0 6.52 39.02 26.62 o 18 8 0 4.24 -37.83 25.22 o 1 9 0 8471.03 8774.48 91.73 o 2 9 0 36.43 32.63 9.05 o 3 9 0 13.66 2.93 10.14 o 4 9 0 10655.82 10989.02 149.03 o 5 9 0 1626.13 1358.86 37.34 o 6 9 0 228.53 198.31 19.68 o 7 9 0 1449.82 1558.71 53.15 o 8 9 0 1.09 -8.76 15.72 o 9 9 0 463.86 437.28 27.37 o 10 9 0 1201.44 1272.48 36.34 o 11 9 0 93.99 127.18 18.21 o 12 9 0 1032.00 1075.24 36.63 o 13 9 0 24.51 38.24 16.46 o 14 9 0 378.08 376.72 34.99 o 15 9 0 790.10 922.67 47.51 o 16 9 0 1594.27 1754.16 62.07 o 17 9 0 392.99 337.20 37.11 o 18 9 0 497.66 539.66 45.45 o 0 10 0 67.01 127.20 12.31 o 1 10 0 425.52 535.65 28.28 o 2 10 0 487.08 475.69 25.45 o 3 10 0 994.16 863.36 26.86 o 4 10 0 475.07 438.96 22.90 o 5 10 0 268.82 199.85 19.31 o 6 10 0 697.85 680.14 31.80 o 7 10 0 66.00 46.28 17.03 o 8 10 0 85.27 94.38 15.84 o 9 10 0 141.75 122.53 25.41 o 10 10 0 175.89 205.31 27.80 o 11 10 0 4926.10 4748.31 75.79 o 12 10 0 2048.05 2118.83 61.13 o 13 10 0 115.49 96.03 25.57 o 14 10 0 384.06 336.03 33.68 o 15 10 0 272.61 367.85 36.23 o 16 10 0 7.02 22.57 25.93 o 17 10 0 250.57 239.97 35.08 o 1 11 0 112.45 132.25 11.48 o 2 11 0 2068.50 2361.78 37.36 o 3 11 0 49.28 89.64 13.34 o 4 11 0 91.47 107.80 14.47 o 5 11 0 1534.66 1503.18 36.83 o 6 11 0 2261.14 2277.21 54.39 o 7 11 0 3046.12 2981.46 63.97 o 8 11 0 24.44 33.72 15.13 o 9 11 0 160.42 151.51 18.79 o 10 11 0 67.47 133.12 19.50 o 11 11 0 0.27 -0.01 18.68 o 12 11 0 1490.35 1227.77 70.20 o 13 11 0 195.16 247.03 32.69 o 14 11 0 19.53 3.03 23.87 o 15 11 0 144.20 148.85 29.72 o 16 11 0 142.96 148.38 39.15 o 17 11 0 6.92 -19.59 37.25 o 0 12 0 1999.43 2504.22 64.37 o 1 12 0 1733.29 1896.00 44.09 o 2 12 0 415.96 357.99 18.93 o 3 12 0 2.98 26.67 12.36 o 4 12 0 1325.03 1275.10 34.18 o 5 12 0 331.09 416.14 25.95 o 6 12 0 6326.25 6394.88 103.09 o 7 12 0 903.94 959.11 41.04 o 8 12 0 3.37 24.85 19.87 o 9 12 0 159.87 132.85 19.41 o 10 12 0 850.66 917.21 35.62 o 11 12 0 195.98 184.22 32.07 o 12 12 0 30.68 29.01 23.59 o 13 12 0 1526.39 1627.64 57.94 o 14 12 0 199.59 173.37 30.69 o 15 12 0 3.23 -30.41 24.49 o 16 12 0 13.99 24.69 28.39 o 1 13 0 637.82 618.16 26.25 o 2 13 0 37.82 30.80 12.56 o 3 13 0 38.49 41.52 16.36 o 4 13 0 44.61 3.94 13.90 o 5 13 0 564.47 477.16 33.01 o 6 13 0 216.15 219.19 21.43 o 7 13 0 3421.59 3088.55 59.39 o 8 13 0 198.47 160.16 24.83 o 9 13 0 120.70 115.06 19.90 o 10 13 0 1385.77 1398.11 80.58 o 11 13 0 280.02 312.91 32.08 o 12 13 0 617.56 578.65 41.23 o 13 13 0 36.94 25.13 25.22 o 14 13 0 39.57 42.62 26.38 o 15 13 0 2.14 15.33 30.92 o 16 13 0 246.41 219.97 35.39 o 0 14 0 107.96 51.59 20.73 o 1 14 0 602.38 602.50 31.06 o 2 14 0 54.93 54.35 14.83 o 3 14 0 5.34 3.55 21.41 o 4 14 0 3250.58 3222.60 68.59 o 5 14 0 567.09 564.70 34.43 o 6 14 0 37.61 86.64 21.42 o 7 14 0 289.17 390.05 28.42 o 8 14 0 98.46 185.55 22.27 o 9 14 0 48.23 67.42 19.56 o 10 14 0 1.77 45.64 19.02 o 11 14 0 4078.55 3990.63 177.67 o 12 14 0 88.03 104.02 27.15 o 13 14 0 43.15 97.18 36.74 o 14 14 0 99.27 109.01 29.81 o 15 14 0 25.15 15.27 28.00 o 1 15 0 795.45 692.30 30.17 o 2 15 0 3191.39 3072.37 80.58 o 3 15 0 2344.56 2436.37 73.11 o 4 15 0 360.45 377.64 30.24 o 5 15 0 560.39 538.37 37.16 o 6 15 0 450.75 425.26 33.47 o 7 15 0 587.29 526.62 43.28 o 8 15 0 155.40 124.63 26.54 o 9 15 0 313.53 353.00 26.89 o 10 15 0 2.98 1.10 18.55 o 11 15 0 146.44 204.23 30.64 o 12 15 0 1.95 17.66 25.87 o 13 15 0 600.29 586.74 44.63 o 14 15 0 678.49 861.07 50.40 o 0 16 0 630.17 627.38 43.00 o 1 16 0 6.33 -12.30 14.64 o 2 16 0 25.15 9.95 18.16 o 3 16 0 1907.41 1677.71 51.26 o 4 16 0 1620.65 1487.34 52.34 o 5 16 0 1572.68 1570.66 51.48 o 6 16 0 1368.26 1381.26 49.21 o 7 16 0 552.61 559.59 37.04 o 8 16 0 1.10 12.59 21.42 o 9 16 0 260.39 332.96 27.78 o 10 16 0 164.87 195.35 24.98 o 11 16 0 668.86 664.35 46.28 o 12 16 0 18.27 -13.54 28.67 o 13 16 0 416.69 452.29 48.40 o 1 17 0 399.93 444.24 46.90 o 2 17 0 750.50 786.99 39.67 o 3 17 0 4.58 -11.66 24.03 o 4 17 0 476.56 529.87 36.47 o 5 17 0 770.49 834.93 61.40 o 6 17 0 738.39 656.74 39.63 o 7 17 0 10.50 14.82 21.33 o 8 17 0 1766.56 1986.49 61.07 o 9 17 0 1038.24 951.00 39.77 o 10 17 0 0.57 -13.69 22.80 o 11 17 0 79.75 55.46 26.63 o 12 17 0 0.61 -1.53 33.34 o 0 18 0 3582.83 3599.33 135.43 o 1 18 0 100.33 55.75 21.68 o 2 18 0 815.66 737.38 40.54 o 3 18 0 168.04 182.40 26.85 o 4 18 0 518.30 439.42 36.89 o 5 18 0 302.09 348.65 32.33 o 6 18 0 749.89 789.14 42.55 o 7 18 0 58.35 76.36 30.41 o 8 18 0 158.68 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0 1 56605.67 54513.62 549.31 o 5 0 1 1710.24 1824.98 32.05 o 7 0 1 8667.76 7988.82 93.26 o 9 0 1 2907.44 2628.66 43.08 o 11 0 1 4261.41 4338.74 63.25 o 13 0 1 4219.33 4055.58 78.07 o 15 0 1 1064.64 1182.72 91.79 o 17 0 1 1128.39 893.81 91.79 o 19 0 1 6.78 -25.58 55.68 o -20 1 1 26.36 74.77 44.15 o -19 1 1 259.80 280.58 80.50 o -18 1 1 1.35 -48.53 32.35 o -17 1 1 255.36 250.56 31.87 o -16 1 1 223.22 229.85 30.53 o -15 1 1 0.23 17.43 18.37 o -14 1 1 1378.12 1394.99 58.69 o -13 1 1 3449.24 3216.55 50.99 o -12 1 1 934.66 991.05 21.84 o -11 1 1 136.74 159.80 12.90 o -10 1 1 75.93 35.92 7.68 o -9 1 1 153.66 289.52 11.96 o -8 1 1 1326.15 1581.19 20.74 o -7 1 1 192.70 167.44 8.27 o -6 1 1 8166.08 8303.33 69.45 o -5 1 1 2938.50 3089.28 29.40 o -4 1 1 4112.76 4344.95 53.05 o -3 1 1 7557.15 7436.66 69.88 o -2 1 1 64.03 61.26 7.09 o 1 1 1 14.05 -6.16 4.11 o 2 1 1 39.41 7.72 3.31 o 3 1 1 31320.75 31116.89 240.37 o 4 1 1 14835.15 15034.69 120.11 o 5 1 1 10.33 0.85 5.11 o 6 1 1 104.22 104.59 6.81 o 7 1 1 32.33 2.50 6.07 o 8 1 1 161.74 211.16 10.36 o 9 1 1 179.69 202.86 11.90 o 10 1 1 1005.35 970.32 20.18 o 11 1 1 1018.14 972.21 22.21 o 12 1 1 1237.44 1156.59 23.89 o 13 1 1 487.64 456.73 30.16 o 14 1 1 461.66 455.15 29.36 o 15 1 1 630.44 682.87 41.56 o 16 1 1 9.37 -5.27 32.98 o 17 1 1 418.93 500.79 80.50 o 18 1 1 112.82 97.06 41.50 o 19 1 1 291.64 301.11 54.17 o -20 2 1 331.22 368.85 54.23 o -19 2 1 90.51 152.11 32.54 o -18 2 1 145.13 103.10 29.60 o -17 2 1 1115.91 1316.48 53.68 o -16 2 1 1205.60 1320.76 43.36 o -15 2 1 832.61 728.59 34.34 o -14 2 1 1418.98 1458.60 45.32 o -13 2 1 89.88 99.17 15.37 o -12 2 1 6115.42 6077.52 67.07 o -11 2 1 1369.87 1251.21 21.75 o -10 2 1 858.20 828.19 17.33 o -9 2 1 7411.38 7130.18 65.08 o -8 2 1 4246.70 4310.24 85.70 o -7 2 1 4414.83 4088.12 39.78 o -6 2 1 479.96 472.06 13.28 o -5 2 1 74.79 59.38 5.64 o -4 2 1 3924.11 3702.47 39.08 o -3 2 1 10227.09 11027.90 197.21 o -2 2 1 40890.60 42716.97 1143.60 o -1 2 1 15119.53 15370.88 221.69 o 0 2 1 1778.97 1934.45 20.82 o 1 2 1 2038.95 2037.44 25.66 o 2 2 1 9997.34 10061.48 87.23 o 3 2 1 25865.79 26009.47 201.90 o 4 2 1 327.63 345.78 10.10 o 5 2 1 20338.87 18970.14 151.12 o 6 2 1 362.51 322.29 11.84 o 7 2 1 21995.80 21613.62 173.81 o 8 2 1 1039.94 751.08 16.97 o 9 2 1 137.84 117.96 9.45 o 10 2 1 4149.42 4088.73 44.66 o 11 2 1 65.27 42.25 9.03 o 12 2 1 164.37 138.33 12.71 o 13 2 1 10.40 5.86 16.53 o 14 2 1 85.14 73.17 19.92 o 15 2 1 237.39 166.95 23.52 o 16 2 1 105.11 126.06 34.32 o 17 2 1 23.75 -0.17 25.33 o 18 2 1 0.13 -12.71 51.16 o 19 2 1 39.63 56.16 42.40 o -20 3 1 50.51 79.67 32.71 o -19 3 1 170.16 156.22 33.22 o -18 3 1 42.60 42.87 30.32 o -17 3 1 29.22 37.08 22.08 o -16 3 1 51.94 59.38 31.71 o -15 3 1 3131.85 3025.48 61.09 o -14 3 1 441.48 382.44 28.34 o -13 3 1 779.00 744.12 31.37 o -12 3 1 393.62 334.32 17.14 o -11 3 1 205.22 265.15 16.08 o -10 3 1 2087.79 1961.66 26.75 o -9 3 1 1475.29 1754.25 24.22 o -8 3 1 3078.62 3668.27 37.95 o -7 3 1 377.52 368.43 12.31 o -6 3 1 2.68 -0.20 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