#------------------------------------------------------------------------------ #$Date: 2018-02-14 10:10:43 +0200 (Wed, 14 Feb 2018) $ #$Revision: 206430 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242379.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_2242379 _cell_angle_alpha 90.000 _cell_angle_beta 91.701 _cell_angle_gamma 90.000 _cell_length_a 5.7882 _cell_length_b 9.2095 _cell_length_c 20.2485 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file zl2721Isup2.hkl _cod_data_source_block I _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.24 _shelx_f_squared_multiplier 1.000 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 1 0 0 98.57 133.04 1.88 o 2 0 0 334.64 359.55 5.39 o 3 0 0 123.11 113.33 3.26 o 4 0 0 3339.77 3303.23 43.61 o 5 0 0 4652.19 4919.78 78.89 o 6 0 0 1396.02 1456.55 33.74 o 7 0 0 270.72 254.79 27.36 o 1 1 0 3886.83 3784.43 44.37 o 2 1 0 10363.64 10374.14 118.93 o 3 1 0 4690.71 4651.83 44.07 o 4 1 0 1082.85 1044.34 11.96 o 5 1 0 163.00 164.00 5.60 o 6 1 0 719.35 734.33 12.90 o 7 1 0 76.52 60.52 5.43 o 0 2 0 25.68 13.39 1.11 o 1 2 0 2.28 1.32 0.81 o 2 2 0 2.08 1.12 0.98 o 3 2 0 32.32 39.36 1.39 o 4 2 0 29.07 34.47 1.73 o 5 2 0 354.98 362.07 7.42 o 6 2 0 453.31 475.48 11.26 o 7 2 0 22.50 20.30 4.16 o 1 3 0 137.05 145.46 2.49 o 2 3 0 5209.10 5311.95 56.44 o 3 3 0 1837.70 1798.13 19.28 o 4 3 0 620.09 629.27 13.39 o 5 3 0 100.62 103.12 3.81 o 6 3 0 243.07 260.66 8.15 o 7 3 0 28.31 29.30 5.93 o 0 4 0 8368.94 8159.83 216.36 o 1 4 0 3167.86 2966.67 41.76 o 2 4 0 2551.99 2662.14 30.06 o 3 4 0 563.34 584.86 11.38 o 4 4 0 1501.88 1516.27 22.50 o 5 4 0 1389.53 1447.38 24.75 o 6 4 0 601.66 624.64 13.31 o 7 4 0 241.21 226.89 11.33 o 1 5 0 2254.73 2249.83 33.08 o 2 5 0 3196.16 3113.61 45.60 o 3 5 0 3611.21 3737.71 60.17 o 4 5 0 478.75 461.10 10.98 o 5 5 0 71.67 69.69 4.71 o 6 5 0 56.99 72.68 6.14 o 0 6 0 981.28 938.37 30.28 o 1 6 0 483.95 481.11 13.24 o 2 6 0 70.82 71.32 2.65 o 3 6 0 69.49 70.26 3.81 o 4 6 0 5.65 5.43 2.72 o 5 6 0 538.22 508.62 14.12 o 6 6 0 31.85 18.07 5.12 o 1 7 0 28.84 27.73 2.25 o 2 7 0 748.55 756.94 19.55 o 3 7 0 603.59 567.30 17.78 o 4 7 0 70.53 75.57 4.52 o 5 7 0 35.95 31.37 5.43 o 6 7 0 22.81 14.96 6.37 o 0 8 0 2559.52 2621.71 66.94 o 1 8 0 1709.43 1761.99 53.87 o 2 8 0 247.72 243.62 6.30 o 3 8 0 1.00 0.50 5.34 o 4 8 0 597.44 624.67 21.64 o 5 8 0 793.67 805.97 58.06 o 1 9 0 379.37 395.55 14.87 o 2 9 0 1004.54 997.28 26.82 o 3 9 0 469.63 479.50 19.12 o 4 9 0 456.74 471.95 21.97 o 0 10 0 10.44 5.66 10.67 o 1 10 0 173.58 128.99 7.61 o 2 10 0 1.20 11.79 4.69 o 3 10 0 7.57 8.00 7.27 o 4 10 0 13.15 2.31 10.87 o 1 11 0 97.13 91.18 9.11 o 2 11 0 146.84 113.93 11.35 o -7 1 1 9.60 8.04 4.63 o -6 1 1 1.15 6.45 3.19 o -5 1 1 268.97 271.09 5.63 o -4 1 1 1946.65 1942.97 24.30 o -3 1 1 3000.30 3009.33 27.37 o -2 1 1 87.64 95.36 2.18 o -1 1 1 1498.85 1418.05 15.42 o 0 1 1 778.59 729.78 15.12 o 1 1 1 2293.51 2356.19 26.66 o 2 1 1 3084.81 3037.54 31.02 o 3 1 1 2763.63 2817.38 25.76 o 4 1 1 56.13 51.80 1.67 o 5 1 1 381.77 381.35 7.86 o 6 1 1 47.99 48.58 4.79 o 7 1 1 417.44 400.91 14.30 o -7 2 1 1469.17 1481.15 47.03 o -6 2 1 748.97 779.25 16.01 o -5 2 1 993.67 1046.92 14.87 o -4 2 1 138.65 121.78 4.91 o -3 2 1 2090.07 2091.47 20.90 o -2 2 1 7122.97 6929.23 75.76 o -1 2 1 10043.37 9812.55 172.78 o 0 2 1 4015.24 3974.66 95.72 o 1 2 1 6957.56 6991.32 90.59 o 2 2 1 3131.84 3193.70 34.21 o 3 2 1 2447.59 2319.21 22.86 o 4 2 1 2937.78 3025.28 42.83 o 5 2 1 1751.95 1787.65 27.51 o 6 2 1 1284.04 1355.41 25.27 o 7 2 1 100.75 58.32 5.22 o -7 3 1 68.75 62.04 5.21 o -6 3 1 221.04 211.93 6.96 o -5 3 1 1163.04 1232.05 21.40 o -4 3 1 3717.71 3818.59 49.81 o -3 3 1 1152.03 1062.29 10.72 o -2 3 1 1774.49 1841.93 20.97 o -1 3 1 213.73 207.31 3.04 o 0 3 1 7444.59 7280.16 187.24 o 1 3 1 6928.27 6817.10 105.43 o 2 3 1 3112.33 3014.21 34.59 o 3 3 1 819.94 831.43 16.54 o 4 3 1 192.87 188.18 5.92 o 5 3 1 169.52 148.67 4.54 o 6 3 1 702.03 720.37 13.91 o 7 3 1 617.87 630.68 21.30 o -7 4 1 21.58 21.11 5.92 o -6 4 1 34.36 37.74 3.95 o -5 4 1 0.72 -0.12 3.56 o -4 4 1 78.40 72.58 2.96 o -3 4 1 339.46 318.53 5.46 o -2 4 1 1523.46 1599.87 19.82 o -1 4 1 350.47 416.40 6.40 o 0 4 1 247.28 259.34 4.40 o 1 4 1 248.68 278.39 4.68 o 2 4 1 365.27 401.89 5.66 o 3 4 1 1.61 1.90 1.55 o 4 4 1 6.58 6.50 2.05 o 5 4 1 77.33 65.34 4.05 o 6 4 1 6.93 9.42 4.57 o 7 4 1 15.04 3.82 5.68 o -6 5 1 30.22 21.23 5.47 o -5 5 1 515.40 514.71 13.90 o -4 5 1 652.43 638.68 13.80 o -3 5 1 957.34 948.80 18.95 o -2 5 1 1572.79 1525.13 21.12 o -1 5 1 66.95 64.54 2.23 o 0 5 1 1203.39 1196.11 19.56 o 1 5 1 3143.02 3081.65 46.95 o 2 5 1 2926.33 2879.71 46.01 o 3 5 1 660.40 661.43 10.86 o 4 5 1 565.56 500.77 10.09 o 5 5 1 727.16 719.94 17.03 o 6 5 1 327.04 365.94 16.82 o -6 6 1 653.16 681.13 25.44 o -5 6 1 730.50 765.40 21.37 o -4 6 1 21.07 21.93 3.45 o -3 6 1 211.20 208.75 7.75 o -2 6 1 1967.45 1941.30 31.20 o -1 6 1 6162.47 6248.18 115.21 o 0 6 1 3595.63 3526.19 53.26 o 1 6 1 1287.61 1312.91 56.87 o 2 6 1 43.47 41.93 2.17 o 3 6 1 1381.76 1373.01 27.61 o 4 6 1 2657.78 2856.43 69.41 o 5 6 1 1212.09 1207.78 35.78 o 6 6 1 248.61 238.93 8.74 o -6 7 1 11.42 17.44 5.70 o -5 7 1 322.92 306.17 13.49 o -4 7 1 522.05 560.98 15.90 o -3 7 1 2425.73 2476.20 71.54 o -2 7 1 142.55 131.09 3.90 o -1 7 1 497.93 507.37 11.06 o 0 7 1 806.82 857.33 16.31 o 1 7 1 1995.72 1963.74 45.42 o 2 7 1 2304.56 2371.97 47.05 o 3 7 1 884.89 927.84 25.20 o 4 7 1 48.28 46.12 3.51 o 5 7 1 53.07 53.72 7.11 o 6 7 1 140.33 124.42 9.39 o -5 8 1 20.60 29.78 6.67 o -4 8 1 90.36 85.32 6.95 o -3 8 1 88.56 80.92 6.35 o -2 8 1 358.24 341.34 8.96 o -1 8 1 180.25 187.16 5.46 o 0 8 1 101.39 104.44 4.20 o 1 8 1 96.21 94.22 3.45 o 2 8 1 0.61 -2.37 2.37 o 3 8 1 211.79 202.89 9.34 o 4 8 1 64.10 70.00 6.04 o 5 8 1 70.29 66.21 7.11 o -4 9 1 55.81 36.97 9.20 o -3 9 1 94.57 80.66 6.33 o -2 9 1 132.14 111.24 4.86 o -1 9 1 29.07 29.00 4.39 o 0 9 1 54.81 51.69 3.99 o 1 9 1 281.67 273.41 11.30 o 2 9 1 49.91 42.09 3.70 o 3 9 1 499.36 477.30 17.17 o -4 10 1 37.99 52.27 13.33 o -3 10 1 97.05 103.75 11.02 o -2 10 1 842.60 831.31 26.72 o -1 10 1 1100.27 1197.53 40.77 o 0 10 1 453.98 445.36 19.34 o 1 10 1 511.75 512.31 17.76 o 2 10 1 6.69 5.68 4.36 o 3 10 1 659.37 650.16 33.38 o 4 10 1 489.57 516.17 26.67 o -2 11 1 328.67 290.27 29.06 o -1 11 1 193.02 191.13 10.21 o 0 11 1 1300.86 1325.04 79.85 o 1 11 1 315.91 361.32 21.51 o 2 11 1 773.47 780.50 51.14 o -7 0 2 652.53 680.05 26.58 o -6 0 2 2620.88 2625.45 76.53 o -5 0 2 1758.17 1808.32 45.90 o -4 0 2 156.68 166.43 4.17 o -3 0 2 2186.67 2164.41 29.88 o -2 0 2 18154.36 17655.67 417.09 o 0 0 2 603.55 572.62 19.59 o 1 0 2 5.59 2.73 0.72 o 2 0 2 5039.15 5087.97 71.14 o 3 0 2 7198.52 7002.05 94.65 o 4 0 2 5236.70 5259.38 71.02 o 5 0 2 524.44 555.91 10.63 o 6 0 2 68.21 99.64 9.85 o 7 0 2 337.86 310.98 16.71 o -7 1 2 12.75 18.06 3.90 o -6 1 2 780.49 807.18 13.28 o -5 1 2 599.96 608.14 9.33 o -4 1 2 2241.13 2225.36 26.42 o -3 1 2 1071.31 1077.91 10.27 o -2 1 2 114.91 99.84 1.89 o -1 1 2 1707.05 1700.14 20.64 o 1 1 2 4129.90 4131.74 50.33 o 2 1 2 8567.45 8522.45 92.48 o 3 1 2 267.43 236.12 3.33 o 4 1 2 178.26 156.93 2.98 o 5 1 2 1165.86 1266.25 20.34 o 6 1 2 686.67 719.58 16.11 o 7 1 2 363.21 370.79 16.25 o -7 2 2 4.85 -1.94 4.28 o -6 2 2 13.47 15.73 2.92 o -5 2 2 38.47 37.60 2.99 o -4 2 2 123.93 125.87 2.89 o -3 2 2 87.15 79.74 1.77 o -2 2 2 7.08 2.23 1.07 o -1 2 2 298.43 326.02 3.91 o 0 2 2 2727.39 2631.69 39.98 o 1 2 2 16761.86 15708.72 795.23 o 2 2 2 202.12 223.73 2.83 o 3 2 2 1819.46 1971.88 19.97 o 4 2 2 4.92 13.43 1.95 o 5 2 2 2.80 11.20 2.75 o 6 2 2 158.87 137.41 4.69 o 7 2 2 0.07 8.53 3.99 o -7 3 2 18.05 11.91 4.22 o -6 3 2 186.80 189.21 7.68 o -5 3 2 962.92 993.09 15.91 o -4 3 2 2682.58 2739.60 36.33 o -3 3 2 47.81 39.62 1.60 o -2 3 2 59.39 68.63 1.96 o -1 3 2 2075.20 2109.96 27.12 o 0 3 2 5254.29 5194.16 119.09 o 1 3 2 873.98 784.53 16.49 o 2 3 2 2174.25 2299.38 24.53 o 3 3 2 1.98 -0.20 1.09 o 4 3 2 175.84 174.28 5.79 o 5 3 2 488.37 506.18 9.48 o 6 3 2 711.15 715.25 15.20 o 7 3 2 35.70 26.88 5.06 o -7 4 2 342.07 314.61 16.82 o -6 4 2 687.15 701.71 18.15 o -5 4 2 113.59 120.99 4.32 o -4 4 2 247.00 226.88 7.76 o -3 4 2 5291.46 5358.71 80.84 o -2 4 2 3403.07 3157.12 39.04 o -1 4 2 7142.05 7083.90 104.25 o 0 4 2 1127.60 1094.71 16.18 o 1 4 2 14.83 12.81 1.28 o 2 4 2 2646.82 2682.12 36.56 o 3 4 2 3908.66 3957.56 57.36 o 4 4 2 2293.75 2398.52 37.09 o 5 4 2 705.86 741.49 16.87 o 6 4 2 3.57 3.43 5.32 o 7 4 2 4.96 11.25 4.20 o -6 5 2 576.20 565.97 17.93 o -5 5 2 938.95 953.02 19.83 o -4 5 2 1344.61 1363.87 30.83 o -3 5 2 726.65 743.28 12.99 o -2 5 2 0.04 -0.61 1.65 o -1 5 2 1042.99 984.32 12.76 o 0 5 2 3803.78 3758.73 46.38 o 1 5 2 6307.52 6383.91 102.03 o 2 5 2 745.32 705.20 9.50 o 3 5 2 181.17 186.51 4.84 o 4 5 2 273.07 262.50 8.66 o 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1476.22 38.25 o 4 8 2 789.91 771.25 42.96 o 5 8 2 214.17 190.62 13.54 o -4 9 2 598.10 625.36 35.33 o -3 9 2 240.71 247.53 10.00 o -2 9 2 1.22 -3.77 3.77 o -1 9 2 770.84 792.60 24.26 o 0 9 2 1284.42 1280.53 31.46 o 1 9 2 2375.40 2436.94 59.97 o 2 9 2 67.60 76.12 4.11 o 3 9 2 44.82 30.96 5.63 o 4 9 2 91.29 91.94 9.07 o -4 10 2 33.05 33.14 11.62 o -3 10 2 80.37 59.21 12.30 o -2 10 2 166.38 156.42 9.09 o -1 10 2 88.71 75.67 6.96 o 0 10 2 41.92 35.68 5.32 o 1 10 2 6.81 10.91 4.05 o 2 10 2 22.69 22.36 4.92 o 3 10 2 234.65 215.46 12.83 o 4 10 2 30.35 35.83 8.47 o -2 11 2 1.23 4.64 7.70 o -1 11 2 20.44 7.69 7.20 o 0 11 2 482.53 454.60 27.98 o 1 11 2 29.23 17.61 10.70 o 2 11 2 17.73 8.62 8.53 o -7 1 3 144.22 130.94 5.81 o -6 1 3 91.74 97.94 5.36 o -5 1 3 3667.41 3727.47 51.37 o -4 1 3 582.55 569.82 7.93 o -3 1 3 179.20 191.52 2.52 o -2 1 3 2587.40 2526.17 27.20 o -1 1 3 10490.26 10248.27 240.06 o 0 1 3 830.46 886.09 11.39 o 2 1 3 1039.00 1060.93 11.06 o 3 1 3 1487.04 1546.53 14.27 o 4 1 3 1497.67 1507.93 16.47 o 5 1 3 1061.55 1113.43 25.23 o 6 1 3 428.74 452.01 11.81 o 7 1 3 38.82 32.44 5.15 o -7 2 3 396.82 390.68 11.84 o -6 2 3 13.28 10.54 3.33 o -5 2 3 183.30 188.83 7.06 o -4 2 3 4763.08 4690.01 55.96 o -3 2 3 7028.60 6887.29 68.45 o -2 2 3 7482.13 7243.00 77.96 o -1 2 3 3129.53 2989.08 36.05 o 0 2 3 653.31 655.03 11.07 o 2 2 3 2922.23 2615.46 26.40 o 3 2 3 6648.66 6773.15 69.53 o 4 2 3 888.01 884.30 14.05 o 5 2 3 47.91 37.25 2.67 o 6 2 3 403.00 431.38 9.37 o 7 2 3 561.38 511.91 23.85 o -7 3 3 342.93 336.08 12.39 o -6 3 3 1007.15 1025.62 17.51 o -5 3 3 1335.33 1393.12 20.98 o -4 3 3 117.18 106.84 4.15 o -3 3 3 45.41 55.05 1.78 o -2 3 3 2934.77 2919.01 27.50 o -1 3 3 12011.31 11709.00 159.46 o 1 3 3 70.97 71.24 3.52 o 2 3 3 20.43 18.07 1.40 o 3 3 3 1317.03 1272.78 15.15 o 4 3 3 1959.28 1934.31 32.11 o 5 3 3 1465.52 1441.67 26.80 o 6 3 3 509.11 528.86 15.83 o 7 3 3 27.27 23.64 5.81 o -7 4 3 13.66 12.07 11.88 o -6 4 3 82.11 83.05 4.94 o -5 4 3 28.22 30.47 3.25 o -4 4 3 781.22 828.93 11.67 o -3 4 3 51.05 60.11 2.46 o -2 4 3 465.39 462.43 6.87 o -1 4 3 109.19 103.19 3.80 o 0 4 3 383.21 408.78 6.03 o 1 4 3 671.92 664.24 8.91 o 2 4 3 64.08 56.34 2.73 o 3 4 3 195.44 188.95 3.86 o 4 4 3 70.07 80.11 3.23 o 5 4 3 0.62 -1.18 3.03 o 6 4 3 326.95 335.31 10.64 o 7 4 3 112.03 93.18 11.05 o -6 5 3 233.41 223.53 10.35 o -5 5 3 256.14 256.14 9.00 o -4 5 3 27.39 20.70 3.74 o -3 5 3 45.87 45.54 2.67 o -2 5 3 118.95 95.04 2.33 o -1 5 3 4636.57 4684.88 55.17 o 0 5 3 230.27 201.30 3.50 o 1 5 3 147.41 151.61 4.00 o 2 5 3 225.76 205.04 6.94 o 3 5 3 180.90 186.96 5.27 o 4 5 3 800.33 787.96 14.70 o 5 5 3 377.98 395.11 11.79 o 6 5 3 245.96 243.52 8.04 o -6 6 3 0.37 5.34 7.55 o -5 6 3 164.78 156.77 7.08 o -4 6 3 1234.93 1271.17 28.60 o -3 6 3 2579.15 2571.01 80.07 o -2 6 3 2999.20 3056.36 49.25 o -1 6 3 103.10 82.85 2.72 o 0 6 3 3.19 13.62 1.41 o 1 6 3 1955.18 1982.52 45.81 o 2 6 3 3660.88 3742.99 60.02 o 3 6 3 2223.66 2346.23 45.02 o 4 6 3 846.37 818.20 23.53 o 5 6 3 1.42 0.66 3.59 o 6 6 3 217.45 226.36 11.10 o -6 7 3 497.32 467.23 19.59 o -5 7 3 611.40 613.22 24.06 o -4 7 3 413.78 418.98 13.40 o -3 7 3 0.98 0.04 3.59 o -2 7 3 297.98 280.92 7.07 o -1 7 3 1763.67 1754.90 33.38 o 0 7 3 2950.97 2965.86 49.49 o 1 7 3 1883.36 1931.43 30.09 o 2 7 3 119.35 118.08 5.96 o 3 7 3 91.73 86.62 3.26 o 4 7 3 974.30 1005.14 35.73 o 5 7 3 359.12 396.40 23.29 o 6 7 3 383.52 330.54 23.77 o -5 8 3 2.99 4.02 4.77 o -4 8 3 176.28 169.54 8.24 o -3 8 3 169.32 180.87 7.45 o -2 8 3 52.31 43.58 3.42 o -1 8 3 20.13 15.75 2.22 o 0 8 3 15.28 17.31 2.08 o 1 8 3 1.76 1.82 2.14 o 2 8 3 397.59 411.35 9.07 o 3 8 3 117.54 116.49 7.38 o 4 8 3 1.54 -3.07 5.22 o 5 8 3 66.38 51.82 6.33 o -4 9 3 40.19 46.51 4.88 o -3 9 3 61.18 54.36 4.75 o -2 9 3 195.54 172.36 5.64 o -1 9 3 235.02 230.12 7.81 o 0 9 3 76.04 60.71 4.57 o 1 9 3 846.49 829.76 22.81 o 2 9 3 0.31 -3.47 3.64 o 3 9 3 115.31 104.39 12.59 o 4 9 3 46.80 61.11 9.98 o -4 10 3 551.00 540.48 38.70 o -3 10 3 965.29 931.51 70.89 o -2 10 3 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