#------------------------------------------------------------------------------ #$Date: 2018-01-13 07:42:49 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205154 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020878.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_2020878 _cell_angle_alpha 90.000 _cell_angle_beta 92.197 _cell_angle_gamma 90.000 _cell_length_a 8.1807 _cell_length_b 12.1678 _cell_length_c 22.9899 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8078 _cod_data_source_file fp3044Isup2.hkl _cod_data_source_block I _shelx_title ' ext28_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.93 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4094.09 4965.85 89.53 o 4 0 0 3165.35 3432.31 67.29 o 6 0 0 9751.23 9835.55 213.34 o 8 0 0 243.12 254.38 21.49 o 1 1 0 67681.09 62932.29 1281.23 o 3 1 0 1046.74 1056.52 16.99 o 5 1 0 5922.03 6386.25 85.27 o 7 1 0 3013.19 2961.52 55.80 o 9 1 0 218.97 204.58 21.70 o 0 2 0 28452.91 29097.61 503.44 o 2 2 0 2781.00 3007.74 43.06 o 4 2 0 4427.65 4040.59 59.25 o 6 2 0 844.28 802.95 19.82 o 8 2 0 819.45 698.94 29.11 o 10 2 0 171.82 168.20 34.11 o 1 3 0 2525.97 2577.22 34.74 o 3 3 0 127.52 63.74 4.29 o 5 3 0 31.75 48.61 6.14 o 7 3 0 90.50 93.42 10.96 o 9 3 0 5.62 16.92 9.81 o 0 4 0 23462.36 23615.31 411.41 o 2 4 0 1784.49 1928.61 28.21 o 4 4 0 3934.32 3917.17 58.89 o 6 4 0 54.05 80.20 8.68 o 8 4 0 307.51 246.41 19.03 o 1 5 0 33.24 10.88 2.82 o 3 5 0 12126.04 12853.24 162.99 o 5 5 0 696.76 662.36 24.53 o 7 5 0 16.81 13.77 6.65 o 9 5 0 145.35 229.26 20.94 o 0 6 0 3891.19 3842.86 67.06 o 2 6 0 2463.89 2303.51 34.43 o 4 6 0 2691.30 2532.45 89.86 o 6 6 0 524.79 454.98 17.51 o 8 6 0 52.43 20.98 10.76 o 1 7 0 2471.75 2370.90 36.18 o 3 7 0 550.79 511.58 14.01 o 5 7 0 1942.95 1922.80 39.49 o 7 7 0 720.52 799.99 31.11 o 0 8 0 807.74 739.50 23.38 o 2 8 0 1398.32 1285.49 23.55 o 4 8 0 629.49 576.31 24.41 o 6 8 0 369.10 305.25 20.28 o 8 8 0 369.20 323.04 23.84 o 1 9 0 417.69 406.12 12.67 o 3 9 0 123.46 114.26 9.78 o 5 9 0 869.16 784.02 26.11 o 7 9 0 3.20 -3.69 10.21 o 0 10 0 578.85 552.30 22.03 o 2 10 0 190.83 191.57 12.30 o 4 10 0 118.44 149.90 13.16 o 6 10 0 404.72 281.49 20.94 o 1 11 0 14.63 11.58 7.38 o 3 11 0 523.98 553.82 22.14 o 5 11 0 19.62 18.60 10.14 o 0 12 0 794.29 871.40 45.05 o 2 12 0 195.62 157.09 14.02 o 4 12 0 551.60 619.83 33.80 o 6 12 0 68.57 66.70 14.22 o 1 13 0 371.59 438.91 24.76 o 3 13 0 369.09 323.08 30.47 o 5 13 0 236.61 245.02 58.82 o 0 14 0 399.37 391.95 33.97 o 2 14 0 315.63 288.18 25.48 o -9 1 1 3.82 9.04 8.72 o -7 1 1 3910.34 4050.81 71.41 o -5 1 1 123.66 115.16 6.23 o -3 1 1 5054.44 5979.24 77.20 o -1 1 1 12840.94 13709.75 180.76 o 1 1 1 57.06 16.44 4.46 o 3 1 1 4695.44 4983.21 65.09 o 5 1 1 9496.42 10192.61 131.72 o 7 1 1 480.79 440.90 19.10 o 9 1 1 228.73 235.57 27.30 o -10 2 1 4.69 17.18 10.82 o -8 2 1 774.32 692.28 25.77 o -6 2 1 4406.88 4852.33 74.32 o -4 2 1 1368.66 1736.51 26.95 o -2 2 1 34699.59 36217.70 443.36 o 0 2 1 11822.06 11437.45 150.30 o 2 2 1 1052.42 1209.96 18.32 o 4 2 1 1154.69 941.69 18.10 o 6 2 1 4470.67 4613.88 133.13 o 8 2 1 178.62 160.95 13.79 o 10 2 1 118.90 158.86 38.37 o -9 3 1 564.40 537.59 32.72 o -7 3 1 739.92 793.96 29.42 o -5 3 1 4391.60 4686.61 70.57 o -3 3 1 1611.28 1152.96 30.75 o -1 3 1 2727.29 3342.99 44.08 o 1 3 1 1087.62 1441.93 20.87 o 3 3 1 27119.85 27849.49 367.82 o 5 3 1 2254.74 2396.16 47.71 o 7 3 1 404.30 390.17 17.76 o 9 3 1 367.71 438.84 33.51 o -8 4 1 218.59 269.88 23.34 o -6 4 1 890.52 805.32 24.56 o -4 4 1 9063.95 8743.59 131.21 o -2 4 1 42.63 31.45 3.14 o 0 4 1 441.57 480.26 9.73 o 2 4 1 12746.66 12746.78 159.91 o 4 4 1 1460.92 1256.94 23.90 o 6 4 1 362.01 278.14 12.29 o 8 4 1 262.72 319.00 21.18 o -9 5 1 383.80 361.62 24.69 o -7 5 1 242.21 176.96 12.93 o -5 5 1 4445.68 4456.14 74.76 o -3 5 1 2804.35 3328.20 46.95 o -1 5 1 1010.58 1133.41 18.79 o 1 5 1 927.04 694.45 13.53 o 3 5 1 4152.86 4519.49 61.76 o 5 5 1 804.20 771.60 18.94 o 7 5 1 247.95 298.75 22.39 o 9 5 1 0.90 5.22 10.11 o -8 6 1 99.09 112.22 14.90 o -6 6 1 21.75 24.85 7.20 o -4 6 1 3.20 11.59 4.89 o -2 6 1 874.57 862.67 16.46 o 0 6 1 1344.86 1418.25 25.14 o 2 6 1 21.35 15.34 3.42 o 4 6 1 374.25 386.17 20.61 o 6 6 1 995.63 1031.29 26.78 o 8 6 1 143.69 145.52 18.87 o -7 7 1 95.68 113.97 12.15 o -5 7 1 300.47 329.31 14.83 o -3 7 1 0.64 3.74 3.84 o -1 7 1 292.40 274.13 9.37 o 1 7 1 132.04 81.74 5.97 o 3 7 1 278.17 275.05 15.46 o 5 7 1 42.43 54.29 7.67 o 7 7 1 81.17 98.90 13.63 o -8 8 1 31.53 77.56 19.37 o -6 8 1 1090.64 1046.08 42.46 o -4 8 1 503.61 468.72 23.85 o -2 8 1 4.22 0.71 5.13 o 0 8 1 4947.60 4793.66 66.89 o 2 8 1 1950.69 1997.17 34.94 o 4 8 1 9.24 -0.60 5.37 o 6 8 1 777.77 860.11 32.08 o 8 8 1 3.78 32.59 11.58 o -7 9 1 58.36 66.20 12.87 o -5 9 1 143.02 160.58 16.33 o -3 9 1 1020.35 1011.70 35.66 o -1 9 1 1446.52 1417.12 29.04 o 1 9 1 1734.47 1645.13 31.40 o 3 9 1 1523.69 1539.87 33.47 o 5 9 1 13.03 19.23 9.38 o 7 9 1 515.72 628.11 37.84 o -6 10 1 52.75 54.76 11.80 o -4 10 1 942.56 986.35 29.68 o -2 10 1 1425.39 1335.43 37.16 o 0 10 1 97.25 95.92 8.48 o 2 10 1 1825.48 1802.32 37.97 o 4 10 1 310.37 349.26 20.10 o 6 10 1 126.38 156.89 17.06 o -5 11 1 31.48 33.38 12.42 o -3 11 1 135.74 143.49 21.46 o -1 11 1 2172.49 2212.53 49.27 o 1 11 1 63.79 68.65 8.74 o 3 11 1 5.73 0.35 6.88 o 5 11 1 585.76 592.46 28.96 o -6 12 1 10.12 -9.77 9.77 o -4 12 1 205.54 239.58 19.37 o -2 12 1 248.09 272.65 23.09 o 0 12 1 265.28 258.94 18.47 o 2 12 1 347.08 392.69 19.62 o 4 12 1 133.57 85.94 13.83 o 6 12 1 45.87 49.37 13.81 o -5 13 1 0.36 27.69 15.48 o -3 13 1 159.72 178.47 17.25 o -1 13 1 11.95 10.93 9.22 o 1 13 1 25.85 31.68 10.56 o 3 13 1 28.88 58.53 14.49 o 5 13 1 0.11 18.06 15.28 o -2 14 1 287.75 320.18 26.71 o 0 14 1 76.48 89.01 16.30 o 2 14 1 43.40 36.50 16.08 o -10 0 2 26.89 40.58 24.00 o -8 0 2 403.25 499.03 35.24 o -6 0 2 2951.94 2912.81 74.91 o -4 0 2 630.73 593.63 17.35 o -2 0 2 44074.13 44889.49 775.38 o 0 0 2 3111.61 3314.16 59.35 o 2 0 2 6928.65 8731.44 154.48 o 4 0 2 1561.45 2119.76 44.84 o 6 0 2 3972.79 4159.55 84.71 o 8 0 2 376.76 401.73 25.67 o 10 0 2 87.14 25.27 20.84 o -9 1 2 691.50 673.33 42.37 o -7 1 2 1132.40 1199.54 29.63 o -5 1 2 871.80 817.62 16.29 o -3 1 2 3672.27 3657.23 49.02 o -1 1 2 669.31 579.34 10.13 o 1 1 2 5844.59 6620.48 88.20 o 3 1 2 4281.90 4232.05 59.80 o 5 1 2 179.85 99.88 8.33 o 7 1 2 830.46 874.48 26.34 o 9 1 2 606.33 600.24 31.41 o -10 2 2 289.25 269.72 33.35 o -8 2 2 1.01 15.08 7.77 o -6 2 2 355.86 275.48 11.78 o -4 2 2 17865.15 19194.57 256.95 o -2 2 2 2766.80 3335.98 47.85 o 0 2 2 2640.16 2850.12 39.77 o 2 2 2 26188.32 29352.74 360.07 o 4 2 2 1947.14 2601.67 37.92 o 6 2 2 139.19 136.60 10.11 o 8 2 2 1528.03 1392.30 41.66 o -9 3 2 3.46 18.10 9.46 o -7 3 2 30.33 11.03 6.92 o -5 3 2 3044.50 2866.06 46.70 o -3 3 2 576.31 670.11 14.09 o -1 3 2 2011.34 1921.83 26.89 o 1 3 2 110840.70 107393.08 2364.78 o 3 3 2 1766.91 1873.82 30.24 o 5 3 2 0.00 1.55 3.70 o 7 3 2 10.07 4.78 5.81 o 9 3 2 87.84 82.52 14.27 o -8 4 2 43.64 71.61 11.10 o -6 4 2 221.64 171.83 12.48 o -4 4 2 3519.60 3389.51 56.60 o -2 4 2 1888.40 1722.15 25.63 o 0 4 2 9059.20 10431.21 131.01 o 2 4 2 7.90 27.21 3.40 o 4 4 2 901.58 872.67 18.37 o 6 4 2 260.13 228.54 13.63 o 8 4 2 267.64 305.28 21.20 o -9 5 2 1062.57 1192.66 84.84 o -7 5 2 123.99 137.41 14.65 o -5 5 2 4032.61 4039.65 75.42 o -3 5 2 3129.54 2895.64 44.36 o -1 5 2 29.13 22.90 5.71 o 1 5 2 766.57 559.15 11.48 o 3 5 2 10134.45 10428.58 133.74 o 5 5 2 182.02 153.98 9.00 o 7 5 2 1393.04 1369.38 36.45 o 9 5 2 214.96 336.40 34.22 o -8 6 2 661.39 774.56 68.86 o -6 6 2 2869.63 2785.29 54.01 o -4 6 2 2931.75 3048.21 55.34 o -2 6 2 4438.41 4639.70 63.10 o 0 6 2 22025.81 22831.73 303.45 o 2 6 2 445.95 327.53 9.36 o 4 6 2 593.08 501.86 18.28 o 6 6 2 2899.61 2648.37 56.25 o 8 6 2 91.97 131.30 18.35 o -7 7 2 378.93 426.71 20.50 o -5 7 2 2823.74 2783.89 52.45 o -3 7 2 31.52 41.87 6.15 o -1 7 2 11394.83 11344.59 145.51 o 1 7 2 13418.74 13928.81 176.78 o 3 7 2 366.80 363.84 11.55 o 5 7 2 2333.83 2294.36 49.72 o 7 7 2 1301.90 1322.61 42.25 o -8 8 2 258.06 268.37 26.39 o -6 8 2 89.54 79.34 10.69 o -4 8 2 1333.50 1235.69 28.91 o -2 8 2 1638.22 1645.94 30.70 o 0 8 2 476.71 414.65 12.21 o 2 8 2 1798.89 1888.35 33.96 o 4 8 2 2.21 -0.41 5.48 o 6 8 2 474.19 523.58 26.54 o 8 8 2 99.89 66.04 13.14 o -7 9 2 148.27 179.60 18.08 o -5 9 2 47.30 59.72 9.87 o -3 9 2 721.83 681.15 25.59 o -1 9 2 325.52 344.13 13.21 o 1 9 2 207.64 225.22 10.94 o 3 9 2 1405.80 1385.06 31.26 o 5 9 2 243.53 230.92 21.65 o 7 9 2 90.19 136.89 16.22 o -6 10 2 358.95 404.46 28.45 o -4 10 2 4.65 -1.93 9.41 o -2 10 2 430.19 406.39 24.71 o 0 10 2 805.13 701.78 24.78 o 2 10 2 46.55 57.64 8.46 o 4 10 2 134.55 116.45 14.03 o 6 10 2 19.09 80.79 13.33 o -5 11 2 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5 3 31.52 12.81 7.16 o 9 5 3 3.70 13.43 12.52 o -8 6 3 220.44 197.33 19.06 o -6 6 3 465.28 402.54 17.23 o -4 6 3 1.19 6.18 4.92 o -2 6 3 599.11 658.15 13.64 o 0 6 3 231.70 194.08 7.38 o 2 6 3 904.78 784.29 15.50 o 4 6 3 291.54 239.65 12.62 o 6 6 3 1819.11 1693.86 47.66 o 8 6 3 31.30 90.49 16.25 o -7 7 3 97.34 140.03 12.54 o -5 7 3 732.20 711.03 26.68 o -3 7 3 533.17 527.51 14.69 o -1 7 3 3318.55 3320.71 48.23 o 1 7 3 573.71 524.21 12.60 o 3 7 3 13.33 12.52 4.91 o 5 7 3 879.02 844.05 29.78 o 7 7 3 0.39 19.04 9.11 o -8 8 3 225.21 279.38 26.92 o -6 8 3 632.09 725.59 23.21 o -4 8 3 1166.78 1107.86 27.03 o -2 8 3 8340.22 8602.31 121.85 o 0 8 3 6091.79 5884.79 80.27 o 2 8 3 436.97 409.39 19.50 o 4 8 3 16.75 17.83 6.50 o 6 8 3 1122.18 1299.76 41.49 o 8 8 3 59.87 40.23 11.43 o -7 9 3 296.57 420.40 25.06 o -5 9 3 116.74 141.36 11.84 o -3 9 3 665.92 639.16 19.40 o -1 9 3 1695.98 1544.03 30.18 o 1 9 3 1946.23 1903.85 35.10 o 3 9 3 295.33 303.37 14.74 o 5 9 3 1421.81 1538.76 45.15 o 7 9 3 214.87 221.94 19.41 o -6 10 3 216.57 281.62 21.94 o -4 10 3 2088.59 2087.96 55.24 o -2 10 3 66.28 75.06 8.90 o 0 10 3 231.54 224.62 12.93 o 2 10 3 1494.91 1458.38 32.87 o 4 10 3 5.95 22.38 8.94 o 6 10 3 109.48 89.90 13.99 o -5 11 3 1030.46 1066.72 33.56 o -3 11 3 473.23 449.80 23.40 o -1 11 3 492.90 431.42 19.52 o 1 11 3 569.94 540.90 22.33 o 3 11 3 23.68 38.27 10.84 o 5 11 3 27.52 20.94 9.92 o -6 12 3 21.72 15.42 13.15 o -4 12 3 125.58 110.19 15.02 o -2 12 3 24.29 11.37 9.26 o 0 12 3 0.96 -1.33 8.04 o 2 12 3 43.81 42.28 10.31 o 4 12 3 64.85 45.65 11.89 o -5 13 3 1.46 47.22 30.00 o -3 13 3 0.03 -3.72 9.82 o -1 13 3 19.80 25.33 10.36 o 1 13 3 43.46 40.87 11.58 o 3 13 3 26.85 76.75 19.64 o -2 14 3 0.78 0.96 10.24 o 0 14 3 3.50 9.21 10.21 o 2 14 3 3.90 0.91 13.98 o -10 0 4 168.38 240.78 32.93 o -8 0 4 1680.20 1597.14 61.37 o -6 0 4 5774.23 5949.57 201.13 o -4 0 4 8530.58 9264.85 168.18 o -2 0 4 10005.97 10243.44 181.74 o 0 0 4 2401.31 2576.78 50.58 o 2 0 4 1424.32 1622.97 33.19 o 4 0 4 5044.44 5003.63 109.43 o 6 0 4 5011.97 5154.94 117.38 o 8 0 4 34.69 22.92 13.20 o -9 1 4 376.43 401.80 27.20 o -7 1 4 34.44 47.04 7.59 o -5 1 4 5939.80 6340.19 91.67 o -3 1 4 5368.41 5564.07 78.31 o -1 1 4 15197.31 16436.46 216.51 o 1 1 4 14241.71 14838.65 196.08 o 3 1 4 4915.22 5408.96 70.78 o 5 1 4 8.55 25.22 4.21 o 7 1 4 2267.94 2179.73 48.47 o 9 1 4 3.48 20.07 9.86 o -8 2 4 814.24 830.14 39.42 o -6 2 4 772.21 758.98 22.75 o -4 2 4 8778.38 9021.77 135.17 o -2 2 4 2675.49 2898.34 39.20 o 0 2 4 2447.45 2670.38 38.18 o 2 2 4 1567.88 1343.86 20.28 o 4 2 4 24.83 34.97 5.29 o 6 2 4 5.50 13.55 7.88 o 8 2 4 193.64 254.62 18.99 o -9 3 4 0.34 6.99 8.52 o -7 3 4 1125.24 1099.83 32.33 o -5 3 4 95.87 94.94 7.60 o -3 3 4 122.60 124.32 5.81 o -1 3 4 8.23 0.88 2.34 o 1 3 4 29735.52 33076.02 433.79 o 3 3 4 255.00 234.72 7.47 o 5 3 4 1464.96 1547.64 34.89 o 7 3 4 75.08 59.78 8.51 o 9 3 4 160.51 178.85 27.41 o -8 4 4 641.88 681.32 30.51 o -6 4 4 868.80 846.19 25.63 o -4 4 4 6736.91 6844.64 97.77 o -2 4 4 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