#------------------------------------------------------------------------------ #$Date: 2017-03-05 08:33:12 +0200 (Sun, 05 Mar 2017) $ #$Revision: 193931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242057.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_2242057 _cell_angle_alpha 90.000 _cell_angle_beta 115.503 _cell_angle_gamma 90.000 _cell_length_a 16.0754 _cell_length_b 11.8602 _cell_length_c 18.4947 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8119 _cod_data_source_file lh5836Isup2.hkl _cod_data_source_block I _shelx_title ' DC4_SQ IPDS -120DEGC DC4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.40 _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 0 183.28 102.04 140.59 o 4 0 0 31.72 79.07 111.30 o 6 0 0 2785.92 3068.39 148.44 o 8 0 0 6529.88 8343.32 1415.61 o 10 0 0 2.69 -11.39 96.81 o 12 0 0 4.26 20.07 84.14 o 14 0 0 304.75 324.70 124.47 o 16 0 0 7.06 64.67 151.41 o 1 1 0 2600.01 2828.38 736.12 o 2 1 0 2355.74 2383.62 162.60 o 3 1 0 70966.61 77770.71 1363.65 o 4 1 0 758.71 752.98 81.77 o 5 1 0 2088.24 2106.12 83.37 o 6 1 0 235.92 203.21 66.44 o 7 1 0 907.58 1177.51 164.91 o 8 1 0 1703.00 1897.64 94.33 o 9 1 0 172.02 112.71 65.69 o 10 1 0 1169.77 1147.03 100.23 o 11 1 0 1325.41 1313.79 63.50 o 12 1 0 581.88 561.46 71.85 o 13 1 0 1051.73 1197.90 85.44 o 14 1 0 18.31 11.83 80.84 o 15 1 0 183.89 101.39 76.41 o 16 1 0 150.77 167.48 108.05 o 17 1 0 9.92 -34.26 99.09 o 0 2 0 876.88 655.38 192.76 o 1 2 0 1991.73 2259.93 170.57 o 2 2 0 423.26 401.03 110.87 o 3 2 0 1857.27 1803.87 209.58 o 4 2 0 8213.83 9739.99 541.84 o 5 2 0 4449.51 4612.46 194.60 o 6 2 0 2643.12 2266.78 295.58 o 7 2 0 2132.91 2118.94 165.61 o 8 2 0 1809.58 1557.70 303.36 o 9 2 0 5.80 30.44 65.96 o 10 2 0 71.93 82.50 69.10 o 11 2 0 3288.78 3290.33 264.73 o 12 2 0 1498.51 1462.56 70.35 o 13 2 0 99.77 129.48 87.52 o 14 2 0 321.89 251.49 88.67 o 15 2 0 60.77 13.38 97.20 o 16 2 0 11.65 -3.71 100.45 o 17 2 0 127.34 105.42 130.69 o 1 3 0 1.86 28.00 105.60 o 2 3 0 4314.67 4794.46 761.51 o 3 3 0 8611.35 7819.31 582.20 o 4 3 0 8408.27 8665.22 505.18 o 5 3 0 2450.02 2148.18 455.43 o 6 3 0 2017.87 1695.45 209.57 o 7 3 0 10816.80 11482.08 197.60 o 8 3 0 1799.81 1962.78 84.10 o 9 3 0 268.20 223.60 71.20 o 10 3 0 3308.54 3411.61 99.63 o 11 3 0 2193.37 2194.13 71.33 o 12 3 0 1006.17 1134.60 76.59 o 13 3 0 45.34 48.73 87.97 o 14 3 0 551.11 502.48 90.31 o 15 3 0 17.99 -11.78 100.05 o 16 3 0 135.83 182.59 103.76 o 17 3 0 1.15 83.85 133.01 o 0 4 0 5.96 24.80 115.35 o 1 4 0 2657.57 2370.57 209.49 o 2 4 0 385.21 448.61 96.03 o 3 4 0 519.97 457.72 85.73 o 4 4 0 151.48 167.79 91.30 o 5 4 0 408.10 515.06 102.46 o 6 4 0 2425.14 2456.23 128.65 o 7 4 0 449.23 487.69 90.07 o 8 4 0 2160.47 2037.58 195.47 o 9 4 0 251.11 264.44 71.04 o 10 4 0 778.58 924.13 73.23 o 11 4 0 692.33 739.65 105.61 o 12 4 0 0.48 64.12 89.96 o 13 4 0 0.14 -88.77 90.76 o 14 4 0 2.41 -31.58 74.24 o 15 4 0 121.73 65.45 98.81 o 16 4 0 22.86 135.22 103.59 o 17 4 0 190.12 139.68 128.41 o 1 5 0 951.55 904.81 91.90 o 2 5 0 56.66 105.08 98.70 o 3 5 0 126.74 123.12 103.60 o 4 5 0 983.27 960.07 154.69 o 5 5 0 1097.25 1088.51 139.30 o 6 5 0 839.07 1054.95 114.96 o 7 5 0 9.59 -32.28 99.53 o 8 5 0 487.06 509.07 96.97 o 9 5 0 119.52 130.79 93.21 o 10 5 0 1.59 -13.37 78.87 o 11 5 0 8.43 50.28 102.31 o 12 5 0 282.66 330.11 100.52 o 13 5 0 116.64 130.20 100.33 o 14 5 0 262.74 218.20 114.60 o 15 5 0 28.91 37.12 109.21 o 16 5 0 10.49 -9.07 134.46 o 0 6 0 138.56 82.64 169.02 o 1 6 0 539.02 355.26 125.18 o 2 6 0 2191.34 2171.23 150.15 o 3 6 0 3489.58 3975.19 141.25 o 4 6 0 352.00 455.52 183.17 o 5 6 0 442.68 567.95 125.85 o 6 6 0 495.80 322.09 206.85 o 7 6 0 939.28 1085.71 164.29 o 8 6 0 310.09 394.87 92.24 o 9 6 0 0.30 12.61 86.25 o 10 6 0 252.52 205.38 110.81 o 11 6 0 1092.33 1175.24 101.80 o 12 6 0 60.10 64.32 95.66 o 13 6 0 34.05 -11.20 105.10 o 14 6 0 370.69 291.55 111.92 o 15 6 0 47.35 -31.77 129.11 o 16 6 0 0.04 -65.39 141.00 o 1 7 0 1523.83 1695.88 166.89 o 2 7 0 557.90 576.25 102.00 o 3 7 0 1002.23 1110.63 97.13 o 4 7 0 50.13 9.22 108.79 o 5 7 0 34.46 78.43 120.20 o 6 7 0 0.14 -102.78 121.00 o 7 7 0 186.26 169.44 122.44 o 8 7 0 60.90 187.56 119.81 o 9 7 0 162.67 246.13 125.28 o 10 7 0 12.97 21.77 119.11 o 11 7 0 0.12 -39.78 130.15 o 12 7 0 424.39 311.31 97.42 o 13 7 0 8.78 48.11 129.94 o 14 7 0 154.78 193.42 118.65 o 15 7 0 247.24 179.40 145.50 o 0 8 0 25.73 1.99 136.56 o 1 8 0 543.26 628.70 105.61 o 2 8 0 980.23 932.00 131.03 o 3 8 0 854.23 948.62 109.34 o 4 8 0 10.34 20.23 107.01 o 5 8 0 13.16 9.14 120.27 o 6 8 0 28.60 2.96 86.00 o 7 8 0 1424.78 1360.52 109.29 o 8 8 0 11.90 -98.44 151.27 o 9 8 0 346.50 378.77 154.23 o 10 8 0 93.17 142.44 153.04 o 11 8 0 244.60 294.58 126.08 o 12 8 0 50.56 109.69 152.40 o 13 8 0 20.45 -18.28 154.00 o 14 8 0 99.45 285.45 171.70 o 1 9 0 457.69 410.79 97.15 o 2 9 0 200.81 217.05 98.78 o 3 9 0 850.68 911.44 110.00 o 4 9 0 8.21 8.30 108.63 o 5 9 0 60.63 -64.95 123.44 o 6 9 0 2.60 33.83 106.24 o 7 9 0 59.20 121.59 151.93 o 8 9 0 71.30 90.14 152.04 o 9 9 0 815.92 933.86 156.82 o 10 9 0 37.42 -118.29 154.00 o 11 9 0 375.38 290.53 154.40 o 12 9 0 2.91 -29.14 132.01 o 13 9 0 0.95 -122.42 122.42 o 14 9 0 2.25 -234.02 234.02 o 0 10 0 2.25 66.80 139.62 o 1 10 0 808.96 809.45 112.63 o 2 10 0 137.86 72.73 121.54 o 3 10 0 608.36 649.61 104.84 o 4 10 0 285.58 232.58 144.54 o 5 10 0 807.85 878.53 159.99 o 6 10 0 1099.50 1132.26 133.96 o 7 10 0 0.00 -29.23 155.29 o 8 10 0 37.30 78.03 126.02 o 9 10 0 16.09 20.38 153.88 o 10 10 0 0.20 9.71 109.24 o 11 10 0 106.12 67.25 112.00 o 12 10 0 632.48 539.72 176.46 o 1 11 0 169.06 173.90 126.94 o 2 11 0 688.10 719.24 110.45 o 3 11 0 1.85 0.23 116.79 o 4 11 0 133.84 145.85 157.30 o 5 11 0 3.46 -36.49 156.93 o 6 11 0 0.95 -62.66 157.58 o 7 11 0 16.19 -133.31 155.31 o 8 11 0 3.67 96.46 239.25 o 9 11 0 387.63 263.88 158.49 o 10 11 0 56.38 88.79 120.06 o 11 11 0 6.08 -189.54 189.54 o 0 12 0 0.34 41.72 132.49 o 1 12 0 1665.59 1668.32 206.81 o 2 12 0 4.72 30.49 108.70 o 3 12 0 37.35 53.17 117.28 o 4 12 0 66.80 95.37 190.75 o 5 12 0 3.60 -26.79 194.11 o 6 12 0 18.38 13.84 202.77 o 7 12 0 233.69 211.02 157.65 o 8 12 0 191.89 115.41 147.38 o 9 12 0 11.72 55.72 190.19 o 10 12 0 64.62 -1.73 164.25 o 1 13 0 166.05 236.34 118.09 o 2 13 0 127.67 161.31 123.73 o 3 13 0 105.87 91.57 133.31 o 4 13 0 191.39 212.90 160.26 o 5 13 0 14.13 93.08 158.53 o 6 13 0 7.96 42.17 176.72 o 7 13 0 593.89 695.25 194.80 o 8 13 0 10.29 -168.69 242.05 o 0 14 0 211.37 142.05 208.98 o 1 14 0 78.26 46.52 153.40 o 2 14 0 6.63 -9.53 156.20 o 3 14 0 70.77 111.40 174.31 o 4 14 0 76.91 106.71 166.86 o -17 0 1 50.80 97.58 151.83 o -15 0 1 1263.60 1300.55 131.16 o -13 0 1 0.05 40.45 106.32 o -11 0 1 2530.68 2808.84 152.86 o -9 0 1 338.42 243.44 126.51 o -7 0 1 74.84 92.39 104.15 o -5 0 1 23489.31 23912.68 1246.10 o -3 0 1 9775.05 9350.21 286.72 o 1 0 1 2155.62 1515.21 115.92 o 3 0 1 49783.03 54119.06 1479.66 o 5 0 1 26331.54 26120.88 484.07 o 7 0 1 1052.76 1271.84 180.62 o 9 0 1 707.52 670.95 101.94 o 11 0 1 2419.88 2100.21 519.35 o 13 0 1 37.69 66.72 105.82 o 15 0 1 149.90 229.12 150.67 o 17 0 1 500.75 356.94 222.48 o -18 1 1 65.42 89.43 108.42 o -17 1 1 152.09 107.41 95.26 o -16 1 1 125.46 158.56 99.58 o -15 1 1 99.05 7.39 88.57 o -14 1 1 957.90 974.91 79.58 o -13 1 1 177.68 187.26 88.02 o -12 1 1 29.42 79.68 64.72 o -11 1 1 606.31 680.15 72.76 o -10 1 1 194.96 137.63 76.87 o -9 1 1 375.81 453.47 91.50 o -8 1 1 317.27 411.68 84.78 o -7 1 1 884.54 879.52 84.76 o -6 1 1 54.53 32.17 74.12 o -5 1 1 3411.03 3278.10 102.46 o -4 1 1 4993.30 4898.88 149.52 o -3 1 1 558.62 338.68 119.52 o -2 1 1 0.58 12.95 124.67 o -1 1 1 4.62 -0.06 162.67 o 0 1 1 5387.61 5755.40 651.24 o 1 1 1 20.81 42.62 108.50 o 2 1 1 17612.10 19254.74 943.69 o 3 1 1 13170.31 12714.89 282.61 o 4 1 1 795.75 876.84 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0 4 1 444.39 478.50 88.27 o 1 4 1 11360.38 12788.45 1691.51 o 2 4 1 288.33 264.83 91.99 o 3 4 1 0.75 29.75 84.13 o 4 4 1 4631.66 5849.35 560.52 o 5 4 1 1.69 -26.46 106.22 o 6 4 1 2403.04 2385.15 254.09 o 7 4 1 1907.43 1963.30 101.00 o 8 4 1 116.65 107.36 69.29 o 9 4 1 1110.27 1110.30 67.11 o 10 4 1 3625.93 4069.15 80.56 o 11 4 1 373.09 345.98 81.60 o 12 4 1 45.49 71.16 80.31 o 13 4 1 701.28 646.24 90.46 o 14 4 1 26.46 78.54 98.98 o 15 4 1 96.28 34.77 112.13 o 16 4 1 162.37 163.44 121.96 o -17 5 1 2.00 55.83 148.52 o -16 5 1 146.44 143.92 96.62 o -15 5 1 7.28 -24.87 109.49 o -14 5 1 277.88 205.06 95.29 o -13 5 1 23.37 71.15 93.99 o -12 5 1 62.63 119.41 107.92 o -11 5 1 37.35 74.03 89.47 o -10 5 1 32.51 15.78 75.55 o -9 5 1 57.28 72.70 99.43 o -8 5 1 937.98 886.64 107.85 o -7 5 1 790.48 747.86 109.08 o -6 5 1 20.31 -80.27 93.55 o -5 5 1 1218.53 1118.43 149.87 o -4 5 1 367.87 279.45 102.00 o -3 5 1 5900.20 5352.17 156.97 o -2 5 1 2966.12 3104.99 130.81 o -1 5 1 10.39 -1.60 89.54 o 0 5 1 73.29 94.80 89.05 o 1 5 1 59.57 63.47 98.20 o 2 5 1 68.68 72.45 86.88 o 3 5 1 484.93 478.00 88.37 o 4 5 1 101.12 156.48 107.30 o 5 5 1 2044.12 2291.03 158.09 o 6 5 1 0.52 20.22 72.63 o 7 5 1 402.05 335.51 84.47 o 8 5 1 101.12 115.82 92.85 o 9 5 1 399.54 495.95 90.55 o 10 5 1 919.36 938.57 70.27 o 11 5 1 120.90 164.49 98.63 o 12 5 1 24.94 18.92 81.89 o 13 5 1 645.95 605.44 88.23 o 14 5 1 44.46 19.74 104.54 o 15 5 1 10.45 -0.20 111.68 o 16 5 1 10.24 -92.11 151.14 o -16 6 1 13.98 34.26 140.78 o -15 6 1 173.22 104.97 121.45 o -14 6 1 92.15 13.11 123.73 o -13 6 1 0.01 -21.49 104.64 o -12 6 1 14.54 15.12 122.76 o -11 6 1 367.70 440.55 124.76 o -10 6 1 161.26 137.02 86.38 o -9 6 1 244.95 160.77 83.56 o -8 6 1 341.43 346.57 99.84 o -7 6 1 42.79 4.74 119.60 o -6 6 1 138.02 110.92 122.44 o -5 6 1 136.72 126.61 123.94 o -4 6 1 996.32 1007.17 140.54 o -3 6 1 0.52 10.66 111.39 o -2 6 1 135.45 154.95 111.46 o -1 6 1 2177.60 2805.74 199.95 o 0 6 1 597.03 615.81 111.68 o 1 6 1 225.19 188.43 115.43 o 2 6 1 24.24 49.01 97.19 o 3 6 1 2849.61 2735.60 299.66 o 4 6 1 6.54 5.11 96.05 o 5 6 1 6.24 15.59 82.30 o 6 6 1 1451.53 1513.35 87.54 o 7 6 1 921.53 907.21 81.34 o 8 6 1 365.87 388.86 98.63 o 9 6 1 18.91 17.12 82.26 o 10 6 1 78.78 96.69 103.30 o 11 6 1 270.89 197.18 93.88 o 12 6 1 298.51 255.59 104.65 o 13 6 1 644.53 632.77 127.53 o 14 6 1 121.71 -29.15 114.69 o 15 6 1 139.73 181.58 119.94 o -15 7 1 36.99 107.16 136.11 o -14 7 1 1.41 135.77 134.94 o -13 7 1 3.73 47.81 133.82 o -12 7 1 48.24 -15.65 99.48 o -11 7 1 11.18 -128.74 154.40 o -10 7 1 177.39 126.35 153.32 o -9 7 1 57.30 110.72 121.30 o -8 7 1 443.35 298.80 125.30 o -7 7 1 52.01 44.96 98.06 o -6 7 1 61.18 62.90 120.34 o -5 7 1 40.09 55.67 118.81 o -4 7 1 83.07 164.60 122.70 o -3 7 1 1079.11 983.31 102.56 o -2 7 1 65.19 84.61 99.42 o -1 7 1 731.24 779.98 106.17 o 0 7 1 379.01 396.42 108.18 o 1 7 1 132.62 193.30 95.85 o 2 7 1 34.36 109.35 96.00 o 3 7 1 38.44 105.66 83.00 o 4 7 1 1926.95 2143.77 118.35 o 5 7 1 238.95 266.27 85.99 o 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