#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241062.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2241062 _cell_angle_alpha 90.000 _cell_angle_beta 90.194 _cell_angle_gamma 90.000 _cell_length_a 11.7507 _cell_length_b 8.9026 _cell_length_c 17.0501 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7455 _cod_data_source_file su5192Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HG-L2_0M IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 14800.22 12574.50 1652.43 o 3 0 0 197.76 302.96 76.03 o 4 0 0 13007.66 12550.85 760.02 o 5 0 0 52679.80 50786.93 2532.70 o 6 0 0 14006.58 13675.13 711.18 o 7 0 0 3568.12 3877.72 215.25 o 8 0 0 5708.99 5915.91 350.99 o 9 0 0 8357.16 9170.78 531.01 o 10 0 0 12928.38 14985.41 926.76 o 11 0 0 5810.66 7507.65 561.08 o 12 0 0 303.05 292.40 108.82 o 13 0 0 217.68 113.26 160.29 o 14 0 0 500.14 707.08 222.50 o 15 0 0 692.41 304.18 687.83 o 1 1 0 30529.46 34143.66 2496.82 o 2 1 0 32385.58 36139.34 1594.65 o 3 1 0 32332.72 32695.00 1146.80 o 4 1 0 17876.46 17162.21 707.70 o 5 1 0 341.15 307.06 53.97 o 6 1 0 16035.82 16733.12 653.01 o 7 1 0 13548.66 13208.03 459.48 o 8 1 0 10471.09 10573.65 436.51 o 9 1 0 2013.79 2167.48 160.23 o 10 1 0 49.86 67.70 115.59 o 11 1 0 2088.21 2273.29 281.28 o 12 1 0 2377.11 2371.80 196.52 o 13 1 0 1196.76 1148.23 151.82 o 14 1 0 133.83 -14.85 215.57 o 15 1 0 1.72 154.14 146.59 o 0 2 0 435.14 731.67 94.54 o 1 2 0 17626.71 22971.07 1312.64 o 2 2 0 4826.36 5021.50 197.34 o 3 2 0 3087.19 3582.80 140.89 o 4 2 0 14685.30 15235.59 512.54 o 5 2 0 5365.22 5148.65 191.51 o 6 2 0 3555.73 3077.67 137.95 o 7 2 0 1626.50 1632.51 117.30 o 8 2 0 639.81 682.74 79.71 o 9 2 0 4010.92 4316.10 257.00 o 10 2 0 2481.41 2799.17 195.44 o 11 2 0 529.61 493.80 125.13 o 12 2 0 27.38 290.87 162.13 o 13 2 0 98.95 76.42 122.22 o 14 2 0 606.60 474.10 299.81 o 15 2 0 249.51 98.70 240.68 o 1 3 0 10426.64 11620.92 828.05 o 2 3 0 1736.99 1961.63 101.20 o 3 3 0 599.39 641.62 46.22 o 4 3 0 1105.09 1300.38 68.39 o 5 3 0 536.04 640.29 70.87 o 6 3 0 60.09 65.17 41.74 o 7 3 0 385.66 260.29 55.31 o 8 3 0 1458.87 1361.18 108.08 o 9 3 0 88.77 119.21 71.92 o 10 3 0 63.60 198.03 100.24 o 11 3 0 135.79 251.22 175.28 o 12 3 0 39.39 37.22 222.09 o 13 3 0 0.37 -122.11 122.11 o 14 3 0 3.02 -181.99 282.74 o 15 3 0 35.66 -88.96 251.56 o 0 4 0 12661.55 12520.19 983.10 o 1 4 0 3030.38 2774.88 152.21 o 2 4 0 2498.52 2860.50 158.89 o 3 4 0 108.82 172.58 32.06 o 4 4 0 443.40 443.67 43.00 o 5 4 0 2055.40 2235.97 114.58 o 6 4 0 178.24 134.95 45.08 o 7 4 0 498.43 465.90 122.10 o 8 4 0 190.25 334.65 77.41 o 9 4 0 1895.02 2173.68 157.89 o 10 4 0 1561.93 1502.44 152.24 o 11 4 0 401.37 411.10 113.71 o 12 4 0 57.34 -59.95 177.50 o 13 4 0 7.76 -52.50 209.24 o 14 4 0 22.33 2.62 236.13 o 1 5 0 2026.51 2076.81 173.05 o 2 5 0 22702.70 22445.59 1119.25 o 3 5 0 19752.36 19367.18 870.47 o 4 5 0 2188.88 2186.00 112.00 o 5 5 0 70.11 154.65 50.65 o 6 5 0 2261.12 2394.19 150.36 o 7 5 0 5628.01 6034.44 325.90 o 8 5 0 6978.73 7258.70 391.59 o 9 5 0 604.08 515.14 143.53 o 10 5 0 436.17 473.92 163.55 o 11 5 0 627.78 595.97 202.33 o 12 5 0 890.39 798.27 218.28 o 13 5 0 863.78 1094.90 261.72 o 14 5 0 120.16 119.03 160.73 o 0 6 0 15114.02 15627.52 1125.33 o 1 6 0 10730.94 10485.41 538.12 o 2 6 0 1523.13 1463.01 135.67 o 3 6 0 2694.36 2554.69 166.86 o 4 6 0 10892.99 11074.42 469.58 o 5 6 0 10661.19 10897.97 431.31 o 6 6 0 6968.26 7088.89 322.54 o 7 6 0 1392.51 1206.36 110.69 o 8 6 0 611.48 455.24 104.22 o 9 6 0 2722.71 2394.23 204.54 o 10 6 0 2017.93 2297.69 210.65 o 11 6 0 654.09 534.86 149.03 o 12 6 0 34.24 441.06 177.56 o 13 6 0 92.65 244.84 153.74 o 1 7 0 4698.65 4758.35 270.22 o 2 7 0 7230.05 7311.52 391.40 o 3 7 0 7372.44 7360.64 394.42 o 4 7 0 2411.25 2474.20 153.39 o 5 7 0 0.87 32.54 52.00 o 6 7 0 3166.92 3296.47 170.76 o 7 7 0 3886.51 3702.52 281.27 o 8 7 0 2921.03 2689.13 234.25 o 9 7 0 582.74 393.06 122.66 o 10 7 0 5.24 -67.73 109.06 o 11 7 0 397.76 104.88 153.86 o 12 7 0 551.69 237.42 147.67 o 0 8 0 3358.85 3133.91 652.20 o 1 8 0 987.98 866.92 103.60 o 2 8 0 18.74 53.66 73.17 o 3 8 0 622.66 651.01 109.91 o 4 8 0 2069.67 2334.20 164.01 o 5 8 0 2666.97 2852.53 191.96 o 6 8 0 471.76 444.97 132.20 o 7 8 0 37.82 83.22 84.45 o 8 8 0 131.92 28.11 95.95 o 9 8 0 49.87 -99.20 99.20 o 10 8 0 362.98 47.50 133.89 o 11 8 0 165.94 -3.73 136.34 o 1 9 0 37.74 77.60 95.34 o 2 9 0 317.28 318.98 106.60 o 3 9 0 18.22 -69.94 69.94 o 4 9 0 164.37 78.70 84.89 o 5 9 0 21.75 235.88 254.17 o 6 9 0 147.77 487.03 142.88 o 7 9 0 110.33 143.65 143.22 o 8 9 0 67.53 100.35 157.41 o 9 9 0 28.26 -61.42 168.96 o 10 9 0 0.06 12.08 135.27 o 0 10 0 271.59 224.71 164.42 o 1 10 0 15.20 80.38 115.09 o 2 10 0 31.23 -41.30 94.95 o 3 10 0 19.56 -24.66 123.32 o 4 10 0 114.14 108.24 143.87 o 5 10 0 361.17 143.87 169.90 o 6 10 0 19.55 45.22 167.16 o 7 10 0 4.16 -12.33 179.49 o 8 10 0 2.43 91.80 195.94 o 1 11 0 319.82 225.98 123.86 o 2 11 0 485.10 327.47 184.97 o 3 11 0 336.65 411.05 189.08 o 4 11 0 143.52 295.96 179.49 o 5 11 0 21.90 49.33 165.79 o -15 1 1 74.99 -147.79 201.57 o -14 1 1 83.08 -56.80 179.97 o -13 1 1 391.43 311.90 205.28 o -12 1 1 12.74 31.25 86.78 o -11 1 1 1765.49 2236.92 223.96 o -10 1 1 1607.76 1760.29 146.58 o -9 1 1 1111.42 1337.58 122.38 o -8 1 1 1451.89 1804.92 136.14 o -7 1 1 841.09 882.30 83.49 o -6 1 1 2309.92 1990.30 121.29 o -5 1 1 13196.02 12982.02 600.12 o -4 1 1 550.03 558.09 44.26 o -3 1 1 697.71 760.75 66.06 o -2 1 1 8204.44 9105.00 344.93 o -1 1 1 19488.31 19692.21 1128.59 o 0 1 1 6262.38 7327.70 734.41 o 1 1 1 10942.51 14912.43 856.20 o 2 1 1 932.78 1064.23 53.54 o 3 1 1 147.21 156.69 42.40 o 4 1 1 2940.98 2806.45 131.13 o 5 1 1 9908.02 9358.99 350.42 o 6 1 1 2308.08 2539.37 125.82 o 7 1 1 598.47 644.74 71.55 o 8 1 1 602.32 744.44 104.68 o 9 1 1 2692.20 2899.08 188.37 o 10 1 1 3560.93 4019.39 276.25 o 11 1 1 1123.17 1062.42 165.01 o 12 1 1 2.74 45.89 110.78 o 13 1 1 173.66 260.31 113.86 o 14 1 1 69.63 61.29 166.22 o 15 1 1 65.77 97.35 124.50 o -15 2 1 34.13 -146.63 398.70 o -14 2 1 505.60 623.28 149.36 o -13 2 1 1426.58 1136.42 176.98 o -12 2 1 4584.87 4907.01 687.05 o -11 2 1 1602.25 1755.28 163.49 o -10 2 1 24.90 141.61 77.56 o -9 2 1 1942.40 2205.76 142.65 o -8 2 1 6027.45 6126.46 257.87 o -7 2 1 7530.11 7136.23 283.95 o -6 2 1 787.41 714.74 84.38 o -5 2 1 5974.39 5930.35 217.00 o -4 2 1 40928.19 42352.34 1400.26 o -3 2 1 34838.80 35992.13 1256.54 o -2 2 1 48910.75 47581.70 1910.72 o -1 2 1 12625.39 15227.28 751.70 o 0 2 1 8367.03 9692.20 712.21 o 1 2 1 49690.46 61918.84 3532.92 o 2 2 1 19197.10 20947.03 691.73 o 3 2 1 22499.12 24868.48 820.56 o 4 2 1 3091.88 3053.02 113.61 o 5 2 1 2341.11 2446.52 111.72 o 6 2 1 23449.74 23471.01 794.36 o 7 2 1 21549.93 22545.44 816.09 o 8 2 1 5026.57 5276.32 234.22 o 9 2 1 1472.91 1624.39 127.75 o 10 2 1 492.52 554.87 100.99 o 11 2 1 2817.15 2953.85 226.21 o 12 2 1 2208.01 2280.63 329.05 o 13 2 1 523.17 491.67 262.59 o 14 2 1 34.30 4.28 132.31 o 15 2 1 26.41 -48.93 352.03 o -15 3 1 524.10 351.04 174.43 o -14 3 1 521.59 381.08 315.04 o -13 3 1 9.75 -145.96 222.69 o -12 3 1 1123.47 1212.27 240.78 o -11 3 1 2635.74 2518.76 273.45 o -10 3 1 6504.07 6789.54 526.06 o -9 3 1 7177.93 6774.98 338.15 o -8 3 1 1036.20 1067.56 94.43 o -7 3 1 4182.05 4686.21 208.74 o -6 3 1 15151.73 15214.99 524.24 o -5 3 1 26242.07 25671.82 816.27 o -4 3 1 25796.40 26015.94 868.77 o -3 3 1 848.85 989.64 58.14 o -2 3 1 22957.25 24227.66 1197.52 o -1 3 1 69833.59 74464.20 5190.18 o 0 3 1 47293.10 53273.54 3663.00 o 1 3 1 67022.44 74310.44 3854.69 o 2 3 1 898.90 920.65 57.10 o 3 3 1 14962.33 16470.13 552.88 o 4 3 1 31088.36 31716.16 1001.48 o 5 3 1 16252.11 16062.41 519.61 o 6 3 1 9772.29 9877.20 349.12 o 7 3 1 153.29 127.34 51.34 o 8 3 1 8204.95 9146.82 361.75 o 9 3 1 10633.61 11257.41 444.66 o 10 3 1 5143.80 5649.78 351.52 o 11 3 1 1356.36 1263.55 238.71 o 12 3 1 17.43 104.94 130.34 o 13 3 1 529.25 364.91 263.23 o 14 3 1 1100.15 765.57 186.26 o 15 3 1 427.38 381.79 184.91 o -14 4 1 297.40 185.57 154.96 o -13 4 1 1295.06 1226.03 367.65 o -12 4 1 590.08 331.48 208.69 o -11 4 1 798.98 740.33 147.67 o -10 4 1 6.10 -108.01 108.01 o -9 4 1 3767.49 3951.69 269.47 o -8 4 1 8705.29 8599.97 399.07 o -7 4 1 9187.65 8870.45 401.27 o -6 4 1 1514.79 1564.21 94.98 o -5 4 1 33.98 31.11 30.38 o -4 4 1 10116.15 9714.14 334.70 o -3 4 1 41225.88 39948.65 1620.86 o -2 4 1 22074.70 23434.22 1650.45 o -1 4 1 4518.49 4820.55 272.52 o 0 4 1 1798.36 1644.23 100.49 o 1 4 1 16255.93 17393.63 866.63 o 2 4 1 45222.46 45752.26 2266.44 o 3 4 1 21461.57 21631.13 885.85 o 4 4 1 1055.67 1115.95 61.56 o 5 4 1 3962.07 4085.64 151.48 o 6 4 1 3696.39 3731.43 159.99 o 7 4 1 11729.10 11118.83 454.06 o 8 4 1 3759.87 3906.42 224.15 o 9 4 1 78.83 117.79 74.55 o 10 4 1 512.04 593.31 104.74 o 11 4 1 1443.92 1547.31 166.08 o 12 4 1 1372.73 1477.88 213.89 o 13 4 1 815.41 759.89 191.01 o 14 4 1 164.72 89.71 226.05 o -14 5 1 84.52 73.77 205.28 o -13 5 1 26.47 431.79 152.58 o -12 5 1 50.80 236.27 132.87 o -11 5 1 374.21 388.05 126.23 o -10 5 1 917.86 921.32 145.69 o -9 5 1 1364.25 1135.90 150.74 o -8 5 1 8.41 -13.32 86.15 o -7 5 1 316.93 191.18 60.69 o -6 5 1 2878.52 2793.71 146.74 o -5 5 1 8278.75 8014.22 347.65 o -4 5 1 6342.49 6266.18 270.22 o -3 5 1 1600.51 1858.56 128.94 o -2 5 1 1183.16 1278.95 127.16 o -1 5 1 5511.04 5534.44 286.61 o 0 5 1 4326.22 4314.63 234.63 o 1 5 1 617.82 565.16 60.60 o 2 5 1 139.00 220.79 49.24 o 3 5 1 5335.21 6184.41 266.51 o 4 5 1 10487.94 10598.68 414.07 o 5 5 1 9223.40 9344.48 401.88 o 6 5 1 3894.00 4035.74 212.50 o 7 5 1 90.38 16.72 56.92 o 8 5 1 59.29 144.32 95.42 o 9 5 1 1215.67 1397.16 144.19 o 10 5 1 713.52 754.71 145.69 o 11 5 1 131.37 90.05 126.73 o 12 5 1 33.87 100.75 148.08 o 13 5 1 273.49 178.59 163.83 o 14 5 1 166.53 80.30 209.83 o -13 6 1 3.04 208.67 151.21 o -12 6 1 63.07 336.95 146.80 o -11 6 1 0.88 114.57 121.27 o -10 6 1 211.08 199.10 113.91 o -9 6 1 67.31 18.17 94.36 o -8 6 1 78.98 53.60 85.26 o -7 6 1 490.29 464.90 141.72 o -6 6 1 6.56 290.21 85.97 o -5 6 1 122.24 222.01 90.61 o -4 6 1 86.82 124.05 35.93 o -3 6 1 274.05 146.29 64.79 o -2 6 1 26.49 71.23 80.69 o -1 6 1 500.15 615.38 71.91 o 0 6 1 342.70 289.27 56.05 o 1 6 1 633.27 564.21 81.68 o 2 6 1 23.19 -44.87 52.21 o 3 6 1 433.42 440.49 59.68 o 4 6 1 753.22 808.21 79.76 o 5 6 1 3.05 170.71 64.52 o 6 6 1 1328.99 1421.42 108.73 o 7 6 1 25.49 6.96 54.67 o 8 6 1 55.85 20.97 63.06 o 9 6 1 30.01 -2.98 94.17 o 10 6 1 0.10 183.08 108.77 o 11 6 1 97.79 186.66 127.67 o 12 6 1 42.94 253.80 135.68 o 13 6 1 3.46 -10.75 225.26 o -12 7 1 47.68 -29.31 131.03 o -11 7 1 65.26 -122.36 122.36 o -10 7 1 214.44 148.91 125.76 o -9 7 1 344.38 275.66 116.29 o -8 7 1 5.58 145.69 93.57 o -7 7 1 132.13 252.97 191.64 o -6 7 1 28.28 84.68 66.85 o -5 7 1 63.91 57.05 55.67 o -4 7 1 464.64 404.82 103.23 o -3 7 1 17.62 41.45 65.64 o -2 7 1 2257.66 2106.90 152.50 o -1 7 1 1590.43 1496.24 145.54 o 0 7 1 999.80 944.55 97.10 o 1 7 1 2678.30 2502.13 171.34 o 2 7 1 311.53 314.91 68.40 o 3 7 1 449.71 559.98 78.55 o 4 7 1 1031.09 1093.05 91.23 o 5 7 1 29.03 2.81 52.69 o 6 7 1 13.25 199.85 57.36 o 7 7 1 97.44 225.94 62.26 o 8 7 1 684.81 724.22 119.43 o 9 7 1 406.00 296.34 109.43 o 10 7 1 195.66 181.10 126.72 o 11 7 1 64.33 105.20 141.32 o 12 7 1 20.97 60.93 141.00 o -11 8 1 55.06 132.15 138.14 o -10 8 1 50.46 26.19 113.77 o -9 8 1 439.06 451.08 159.12 o -8 8 1 1291.92 1174.94 200.34 o -7 8 1 1678.78 1696.20 324.26 o -6 8 1 805.50 958.46 168.37 o -5 8 1 3.25 124.34 97.00 o -4 8 1 1636.34 1740.94 148.87 o -3 8 1 1673.87 1547.42 160.78 o -2 8 1 2396.14 2220.47 231.37 o -1 8 1 673.82 558.93 99.48 o 0 8 1 412.75 307.95 79.16 o 1 8 1 3817.58 3438.09 383.75 o 2 8 1 4023.11 3911.61 277.04 o 3 8 1 1912.15 1920.38 138.48 o 4 8 1 1007.15 1025.26 95.98 o 5 8 1 60.34 217.71 75.04 o 6 8 1 2393.19 2613.72 220.11 o 7 8 1 1677.17 1657.51 334.81 o 8 8 1 534.52 549.32 168.14 o 9 8 1 331.97 245.76 116.79 o 10 8 1 34.66 10.93 121.99 o 11 8 1 344.43 48.75 133.34 o -10 9 1 426.56 280.25 128.41 o -9 9 1 251.11 243.21 182.94 o -8 9 1 28.16 130.39 155.79 o -7 9 1 615.52 649.41 171.62 o -6 9 1 2997.51 3294.24 371.96 o -5 9 1 3293.44 3568.40 380.87 o -4 9 1 1083.37 1459.24 353.51 o -3 9 1 50.05 136.95 95.21 o -2 9 1 247.20 201.36 103.36 o -1 9 1 2545.59 2278.92 251.99 o 0 9 1 3673.79 2664.76 273.21 o 1 9 1 452.35 260.13 105.53 o 2 9 1 238.11 209.59 102.03 o 3 9 1 801.34 814.66 192.02 o 4 9 1 2423.66 2847.90 359.28 o 5 9 1 3676.67 3569.41 295.79 o 6 9 1 1138.48 985.16 254.85 o 7 9 1 26.97 -119.21 154.83 o 8 9 1 83.70 69.88 205.53 o 9 9 1 586.59 -119.21 243.89 o 10 9 1 429.73 36.57 141.32 o -8 10 1 578.10 301.44 228.82 o -7 10 1 1216.08 739.89 265.81 o -6 10 1 209.46 119.21 172.64 o -5 10 1 1.87 -138.39 138.39 o -4 10 1 414.93 487.78 180.86 o -3 10 1 1246.39 1283.85 275.41 o -2 10 1 1094.55 763.19 226.08 o -1 10 1 321.96 308.20 177.44 o 0 10 1 121.51 86.36 124.69 o 1 10 1 973.81 590.90 145.14 o 2 10 1 1554.32 1451.33 245.26 o 3 10 1 1589.30 1114.21 154.63 o 4 10 1 315.83 200.05 154.83 o 5 10 1 34.81 160.31 154.83 o 6 10 1 556.12 245.26 200.05 o 7 10 1 635.62 554.92 231.56 o 8 10 1 464.28 417.90 234.30 o -5 11 1 239.04 -64.40 160.31 o -4 11 1 359.52 245.26 176.75 o -3 11 1 19.32 -45.22 157.57 o -2 11 1 157.57 100.02 175.38 o -1 11 1 436.34 158.94 172.64 o 0 11 1 215.26 154.26 121.26 o 1 11 1 184.68 -37.21 116.54 o 2 11 1 34.12 1.72 113.91 o 3 11 1 266.91 -75.36 134.28 o 4 11 1 511.30 121.95 161.68 o 5 11 1 204.35 -94.54 147.98 o -15 0 2 517.99 353.51 661.79 o -14 0 2 594.88 555.38 399.41 o -13 0 2 10.06 59.51 130.55 o -12 0 2 492.66 640.33 179.35 o -11 0 2 6703.56 8875.75 594.00 o -10 0 2 5894.61 6931.31 476.95 o -9 0 2 2218.21 2070.86 204.24 o -8 0 2 74.68 114.86 70.38 o -7 0 2 5972.98 6495.49 299.76 o -6 0 2 59170.08 62425.72 2536.33 o -5 0 2 34055.64 32630.51 1462.94 o -4 0 2 9240.44 9466.45 393.81 o -3 0 2 1257.24 1187.27 71.00 o -2 0 2 20971.56 18503.11 1055.02 o -1 0 2 78481.75 78886.04 5504.58 o 0 0 2 87346.52 76257.66 3754.11 o 1 0 2 26505.64 26672.77 1532.04 o 2 0 2 11039.26 11431.16 507.67 o 3 0 2 2052.82 1986.23 119.29 o 4 0 2 41750.07 40013.23 1992.50 o 5 0 2 30549.88 28289.63 1420.86 o 6 0 2 1974.20 1869.34 172.38 o 7 0 2 6544.89 6456.52 368.57 o 8 0 2 14296.62 13500.69 839.75 o 9 0 2 12031.10 11180.78 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