#------------------------------------------------------------------------------ #$Date: 2020-12-25 07:25:16 +0200 (Fri, 25 Dec 2020) $ #$Revision: 260148 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243713.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_2243713 _cell_angle_alpha 90.000 _cell_angle_beta 94.163 _cell_angle_gamma 90.000 _cell_length_a 18.9581 _cell_length_b 6.6461 _cell_length_c 22.4043 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.6964 _cod_data_source_file zv2003Isup2.hkl _cod_data_source_block I _shelx_title ' exp_56 in I2 # 5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 561.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-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 1 -9 0 72.28 72.42 14.42 o 3 -9 0 87.86 79.41 14.53 o 5 -9 0 1.41 12.01 13.16 o 7 -9 0 151.88 118.58 21.17 o 0 -8 0 2217.47 2206.51 212.66 o 2 -8 0 1497.17 1500.01 63.55 o 4 -8 0 46.36 46.70 12.12 o 6 -8 0 19.51 21.74 11.23 o 8 -8 0 34.98 59.66 18.27 o 10 -8 0 19.84 26.61 15.33 o 12 -8 0 59.63 51.22 16.27 o 14 -8 0 13.36 7.03 19.60 o 1 -7 0 296.50 267.18 16.06 o 3 -7 0 350.00 347.17 21.22 o 5 -7 0 136.13 122.74 14.04 o 7 -7 0 447.73 515.50 26.94 o 9 -7 0 66.54 56.58 14.69 o 11 -7 0 241.20 256.00 18.58 o 13 -7 0 76.23 78.50 12.16 o 15 -7 0 550.11 460.65 27.15 o 17 -7 0 218.14 232.62 42.46 o 0 -6 0 5530.17 6370.02 282.57 o 2 -6 0 5925.39 6423.24 290.32 o 4 -6 0 44.51 43.78 10.84 o 6 -6 0 984.33 967.16 38.33 o 8 -6 0 216.02 242.41 14.99 o 10 -6 0 600.40 600.86 29.83 o 12 -6 0 0.62 -1.40 11.31 o 14 -6 0 69.10 74.61 11.45 o 16 -6 0 265.37 189.80 38.10 o 18 -6 0 41.17 14.34 20.34 o 20 -6 0 365.02 318.61 45.00 o 1 -5 0 266.99 249.64 15.66 o 3 -5 0 653.82 725.47 28.70 o 5 -5 0 47.48 53.07 8.50 o 7 -5 0 501.98 579.59 24.16 o 9 -5 0 687.65 717.89 29.39 o 11 -5 0 126.70 122.71 12.02 o 13 -5 0 235.59 229.00 14.51 o 15 -5 0 187.31 191.27 15.69 o 17 -5 0 342.84 371.15 23.22 o 19 -5 0 18.61 28.11 16.67 o 21 -5 0 257.21 248.80 24.43 o 0 -4 0 55493.80 62995.77 2403.02 o 2 -4 0 9426.27 10960.79 381.48 o 4 -4 0 1931.05 2032.86 53.30 o 6 -4 0 1055.34 930.88 31.83 o 8 -4 0 148.40 157.71 9.14 o 10 -4 0 683.79 771.35 26.31 o 12 -4 0 522.37 537.25 20.11 o 14 -4 0 145.15 137.83 10.89 o 16 -4 0 572.48 646.31 28.89 o 18 -4 0 220.91 236.49 25.12 o 20 -4 0 380.31 377.10 27.18 o 22 -4 0 202.11 199.28 22.02 o 24 -4 0 118.16 100.73 27.22 o 1 -3 0 1531.48 1603.56 40.83 o 3 -3 0 1497.37 1657.63 51.74 o 5 -3 0 576.31 586.71 14.49 o 7 -3 0 1780.38 1878.11 43.87 o 9 -3 0 4.71 5.50 4.37 o 11 -3 0 174.06 168.32 8.82 o 13 -3 0 79.60 91.88 7.06 o 15 -3 0 501.51 523.48 24.64 o 17 -3 0 116.54 120.82 14.84 o 19 -3 0 7.74 -4.35 21.05 o 21 -3 0 199.89 234.20 21.13 o 23 -3 0 32.56 39.52 16.42 o 25 -3 0 63.34 47.27 32.84 o 0 -2 0 315359.00 316903.66 7788.07 o 2 -2 0 25806.69 25865.36 518.26 o 4 -2 0 4766.34 4617.05 91.33 o 6 -2 0 3504.10 3099.05 63.83 o 8 -2 0 4679.59 4880.07 96.17 o 10 -2 0 337.38 377.29 17.55 o 12 -2 0 273.06 267.36 12.65 o 14 -2 0 2906.56 2913.28 103.92 o 16 -2 0 489.42 515.14 27.45 o 18 -2 0 2226.14 2286.73 106.04 o 20 -2 0 379.09 369.67 28.57 o 22 -2 0 565.79 610.86 35.11 o 24 -2 0 1040.94 1077.88 53.95 o 1 -1 0 413.03 406.91 26.77 o 3 -1 0 6515.11 6402.90 167.98 o 5 -1 0 1891.00 1927.82 51.01 o 7 -1 0 14.00 17.74 2.16 o 9 -1 0 3655.46 4115.40 134.86 o 11 -1 0 1028.41 1067.97 40.21 o 13 -1 0 66.10 69.49 5.22 o 15 -1 0 510.68 558.20 51.65 o 17 -1 0 418.31 385.97 24.33 o 19 -1 0 74.23 70.69 13.87 o 21 -1 0 574.72 508.41 44.65 o 23 -1 0 89.16 89.26 16.40 o 25 -1 0 71.91 56.72 16.42 o 2 0 0 1064.48 1416.05 169.72 o 4 0 0 46186.68 57121.76 1313.47 o 6 0 0 27975.02 34692.64 757.05 o 8 0 0 1623.49 2261.13 55.07 o 10 0 0 6147.75 8173.12 196.97 o 12 0 0 9187.85 11195.19 328.14 o 14 0 0 2663.85 3433.43 133.63 o 16 0 0 255.86 398.50 19.96 o 18 0 0 849.56 919.82 82.34 o 20 0 0 587.72 604.93 110.68 o 22 0 0 1610.76 1714.18 97.38 o 24 0 0 539.94 682.19 50.28 o 26 0 0 86.76 87.66 17.58 o 1 1 0 413.01 358.11 13.29 o 3 1 0 6514.86 6224.58 166.81 o 5 1 0 1891.03 1922.57 53.27 o 7 1 0 14.01 18.45 2.21 o 9 1 0 3655.84 4182.25 97.39 o 11 1 0 1028.41 1148.80 30.93 o 13 1 0 66.06 69.52 7.81 o 15 1 0 510.55 561.25 30.75 o 17 1 0 418.18 425.00 52.44 o 19 1 0 74.19 108.11 24.11 o 21 1 0 574.69 530.70 30.76 o 23 1 0 89.13 68.82 18.17 o 25 1 0 71.89 44.78 18.98 o 0 2 0 315367.12 302428.38 8830.98 o 2 2 0 25796.42 26565.89 603.69 o 4 2 0 4774.42 4551.38 155.59 o 6 2 0 3502.14 3010.98 73.51 o 8 2 0 4684.60 4752.40 120.07 o 10 2 0 338.54 428.61 14.41 o 12 2 0 274.88 277.51 20.04 o 14 2 0 2907.50 3071.53 136.80 o 16 2 0 489.89 533.06 28.52 o 18 2 0 2224.84 2107.25 142.26 o 20 2 0 379.60 339.50 95.81 o 22 2 0 566.47 573.89 88.18 o 24 2 0 1040.89 952.01 75.48 o 26 2 0 85.60 112.14 29.39 o 1 3 0 1531.38 1442.64 70.63 o 3 3 0 1497.57 1602.04 47.54 o 5 3 0 576.56 567.37 15.60 o 7 3 0 1780.20 1864.45 76.81 o 9 3 0 4.74 6.65 3.93 o 11 3 0 173.78 165.31 12.10 o 13 3 0 79.48 83.29 10.24 o 15 3 0 501.84 476.27 27.13 o 17 3 0 116.27 99.76 22.32 o 19 3 0 7.79 -0.29 13.97 o 21 3 0 199.60 205.81 31.39 o 23 3 0 32.34 47.92 32.30 o 25 3 0 63.24 60.24 26.85 o 0 4 0 55498.51 62561.45 4806.22 o 2 4 0 9421.28 11480.03 427.95 o 4 4 0 1935.52 2029.63 72.98 o 6 4 0 1054.51 876.67 82.56 o 8 4 0 149.10 151.56 10.19 o 10 4 0 682.44 713.85 62.78 o 12 4 0 524.34 501.25 55.88 o 14 4 0 146.08 153.54 23.09 o 16 4 0 573.30 499.95 37.59 o 18 4 0 219.28 229.69 31.21 o 20 4 0 380.12 389.39 45.73 o 22 4 0 202.77 237.70 35.93 o 24 4 0 118.19 227.54 37.74 o 1 5 0 267.02 255.84 29.03 o 3 5 0 652.74 707.28 43.96 o 5 5 0 47.44 47.76 10.08 o 7 5 0 501.35 520.78 35.80 o 9 5 0 687.96 784.95 65.68 o 11 5 0 126.47 120.12 22.14 o 13 5 0 235.08 178.91 26.85 o 15 5 0 187.37 191.97 27.94 o 17 5 0 342.27 449.27 46.81 o 19 5 0 18.55 32.30 26.13 o 21 5 0 256.85 326.25 43.18 o 2 6 0 5923.70 6321.32 493.18 o 4 6 0 45.49 14.15 17.78 o 6 6 0 985.22 990.71 81.29 o 8 6 0 216.24 211.93 29.76 o 10 6 0 599.02 672.81 59.88 o 12 6 0 0.61 15.03 13.98 o 14 6 0 69.58 127.38 26.49 o 5 7 0 136.26 121.57 23.95 o 7 7 0 447.66 448.18 49.72 o 9 7 0 66.53 68.22 21.77 o 11 7 0 240.82 209.38 23.74 o 13 7 0 76.13 123.39 27.22 o 15 7 0 550.41 515.32 52.62 o 17 7 0 217.68 231.53 38.10 o 6 8 0 19.56 29.39 20.69 o 8 8 0 34.91 51.53 21.77 o 10 8 0 19.74 13.43 22.86 o 12 8 0 59.77 51.39 18.87 o 14 8 0 13.47 -14.52 24.68 o -6 -9 1 90.21 90.08 17.35 o -4 -9 1 25.07 29.60 12.84 o -2 -9 1 69.04 57.85 14.17 o 0 -9 1 1.11 16.58 13.22 o 2 -9 1 67.67 49.83 14.19 o 4 -9 1 72.42 50.72 16.29 o 6 -9 1 39.04 39.28 13.24 o -13 -8 1 101.32 65.62 14.10 o -11 -8 1 11.88 19.01 16.30 o -9 -8 1 140.29 171.75 38.43 o -7 -8 1 32.39 40.84 18.52 o -5 -8 1 116.22 154.57 16.55 o -3 -8 1 105.87 125.74 15.45 o -1 -8 1 238.21 311.16 21.07 o 1 -8 1 675.84 673.39 33.99 o 3 -8 1 61.91 50.15 11.76 o 5 -8 1 217.92 239.41 19.10 o 7 -8 1 45.61 63.19 13.97 o 9 -8 1 88.53 96.29 17.55 o 11 -8 1 101.56 114.49 21.60 o 13 -8 1 0.01 10.23 17.89 o -16 -7 1 1.78 26.89 21.13 o -14 -7 1 60.70 78.58 12.34 o -12 -7 1 35.98 11.44 13.72 o -10 -7 1 227.18 191.66 16.85 o -8 -7 1 271.31 334.62 24.06 o -6 -7 1 260.95 237.73 21.21 o -4 -7 1 178.51 154.88 25.82 o -2 -7 1 299.43 260.70 18.23 o 0 -7 1 40.42 42.32 10.44 o 2 -7 1 249.03 220.89 15.41 o 4 -7 1 135.81 146.43 14.53 o 6 -7 1 9.52 15.58 11.23 o 8 -7 1 15.57 18.33 11.36 o 10 -7 1 41.99 47.77 20.32 o 12 -7 1 123.55 147.70 15.83 o 14 -7 1 138.01 111.51 19.64 o 16 -7 1 824.94 700.39 51.06 o -19 -6 1 42.15 7.68 35.20 o -17 -6 1 151.69 186.69 35.56 o -15 -6 1 127.13 130.44 17.02 o -13 -6 1 288.70 291.65 19.25 o -11 -6 1 384.44 400.67 22.74 o -9 -6 1 70.07 53.08 11.63 o -7 -6 1 100.20 80.83 12.31 o -5 -6 1 63.03 93.71 10.67 o -3 -6 1 124.23 104.73 12.51 o -1 -6 1 711.85 721.03 27.32 o 1 -6 1 1057.61 1038.17 39.90 o 3 -6 1 163.26 192.59 14.52 o 5 -6 1 452.85 495.46 28.91 o 7 -6 1 159.31 143.25 12.01 o 9 -6 1 476.22 541.85 25.51 o 11 -6 1 109.42 102.19 13.27 o 13 -6 1 26.33 31.00 9.96 o 15 -6 1 21.29 27.97 12.64 o 17 -6 1 103.11 117.28 23.61 o 19 -6 1 98.41 45.16 22.17 o -22 -5 1 54.57 37.34 21.22 o -20 -5 1 58.62 53.03 17.16 o -18 -5 1 46.46 76.84 18.71 o -16 -5 1 123.96 113.83 13.80 o -14 -5 1 24.96 26.11 8.67 o -12 -5 1 357.49 369.52 18.05 o -10 -5 1 368.23 381.35 20.98 o -8 -5 1 655.15 751.08 29.92 o -6 -5 1 1516.69 1713.32 63.03 o -4 -5 1 373.83 353.68 16.93 o -2 -5 1 1031.30 1028.11 36.91 o 0 -5 1 1376.16 1333.36 44.75 o 2 -5 1 522.23 496.84 23.98 o 4 -5 1 357.05 334.05 16.58 o 6 -5 1 1511.13 1468.33 55.13 o 8 -5 1 237.09 203.42 12.74 o 10 -5 1 542.21 563.92 24.28 o 12 -5 1 130.94 110.37 10.70 o 14 -5 1 340.36 401.15 19.10 o 16 -5 1 1712.28 1699.12 119.94 o 18 -5 1 171.19 164.56 16.88 o 20 -5 1 373.70 331.47 26.96 o 22 -5 1 105.45 96.91 22.16 o -23 -4 1 41.95 46.49 17.76 o -21 -4 1 81.78 110.11 18.11 o -19 -4 1 6.93 -4.80 16.27 o -17 -4 1 58.52 62.72 10.71 o -15 -4 1 42.48 41.33 10.50 o -13 -4 1 265.11 230.59 13.11 o -11 -4 1 270.60 272.11 12.73 o -9 -4 1 746.54 714.83 25.26 o -7 -4 1 64.21 79.65 7.84 o -5 -4 1 295.99 287.57 13.51 o -3 -4 1 218.40 164.24 10.31 o -1 -4 1 1021.25 1069.32 31.51 o 1 -4 1 2725.40 2676.19 80.42 o 3 -4 1 11.99 3.30 5.14 o 5 -4 1 116.40 142.70 7.75 o 7 -4 1 184.99 206.49 10.26 o 9 -4 1 398.04 464.49 18.12 o 11 -4 1 493.74 507.17 19.65 o 13 -4 1 68.22 48.85 8.02 o 15 -4 1 137.04 158.25 12.82 o 17 -4 1 36.70 21.41 36.65 o 19 -4 1 143.98 164.03 32.30 o 21 -4 1 3.99 8.26 15.95 o 23 -4 1 63.37 41.32 17.56 o -24 -3 1 858.49 836.00 57.77 o -22 -3 1 222.41 239.36 29.03 o -20 -3 1 395.05 348.27 24.99 o -18 -3 1 123.81 106.81 15.67 o -16 -3 1 434.86 398.19 23.91 o -14 -3 1 454.18 537.93 20.24 o -12 -3 1 760.95 788.01 27.00 o -10 -3 1 2276.14 2354.13 76.64 o -8 -3 1 3160.19 3562.80 102.89 o -6 -3 1 726.75 708.93 16.69 o -4 -3 1 1355.52 1519.91 34.55 o -2 -3 1 2782.58 2846.25 72.00 o 0 -3 1 1273.12 1270.84 39.98 o 2 -3 1 3673.84 4178.50 180.88 o 4 -3 1 1597.10 1574.95 31.36 o 6 -3 1 4054.93 4149.58 91.63 o 8 -3 1 1227.53 1060.29 32.03 o 10 -3 1 657.33 689.41 20.36 o 12 -3 1 485.78 543.86 18.28 o 14 -3 1 417.99 418.46 16.64 o 16 -3 1 1516.79 1627.90 75.38 o 18 -3 1 333.31 385.74 30.51 o 20 -3 1 185.55 197.88 23.94 o 22 -3 1 247.28 266.63 34.45 o 24 -3 1 1538.90 1660.36 93.05 o -25 -2 1 48.11 41.02 20.34 o -23 -2 1 33.59 37.93 15.19 o -21 -2 1 103.48 74.89 14.04 o -19 -2 1 28.04 37.66 11.52 o -17 -2 1 12.05 9.65 10.23 o -15 -2 1 6.26 10.95 9.33 o -13 -2 1 52.62 57.60 5.81 o -11 -2 1 75.81 58.87 4.86 o -9 -2 1 488.03 529.50 12.35 o -7 -2 1 130.49 101.09 5.33 o -5 -2 1 340.46 337.35 8.56 o -3 -2 1 302.98 256.50 6.20 o -1 -2 1 113.36 110.77 3.50 o 1 -2 1 2725.02 2756.22 87.15 o 3 -2 1 317.10 227.36 6.64 o 5 -2 1 67.56 48.56 2.43 o 7 -2 1 4.98 5.33 2.19 o 9 -2 1 257.57 259.56 9.21 o 11 -2 1 388.18 414.92 19.37 o 13 -2 1 151.29 142.35 9.55 o 15 -2 1 304.58 297.70 15.01 o 17 -2 1 38.40 23.01 12.08 o 19 -2 1 95.81 93.66 14.89 o 21 -2 1 89.71 79.43 17.62 o 23 -2 1 3.62 17.02 20.62 o 25 -2 1 103.10 125.29 18.88 o -26 -1 1 53.90 64.64 25.77 o -24 -1 1 2437.09 2641.33 120.14 o -22 -1 1 230.59 276.96 21.90 o -20 -1 1 12.54 3.44 12.48 o -18 -1 1 209.10 208.78 24.50 o -16 -1 1 75.62 98.91 10.54 o -14 -1 1 3161.49 4122.55 175.67 o -12 -1 1 1672.59 1731.62 48.60 o -10 -1 1 9972.92 12322.75 365.34 o -8 -1 1 2901.58 3558.68 83.69 o -6 -1 1 6109.59 7585.51 184.24 o -4 -1 1 49958.17 54345.79 1321.74 o -2 -1 1 4105.54 4211.90 85.98 o 0 -1 1 5851.63 5988.87 126.18 o 2 -1 1 48510.26 49121.07 1100.52 o 4 -1 1 2240.15 2346.27 59.76 o 6 -1 1 1381.25 1258.00 27.65 o 8 -1 1 1367.81 1443.73 47.48 o 10 -1 1 2144.94 2431.45 103.90 o 12 -1 1 1870.92 2172.02 72.76 o 14 -1 1 2768.58 2825.48 99.73 o 16 -1 1 6.01 10.10 10.84 o 18 -1 1 183.03 197.41 17.45 o 20 -1 1 213.20 206.28 21.76 o 22 -1 1 2365.93 2469.99 138.34 o 24 -1 1 2469.54 2775.07 125.33 o 26 -1 1 709.97 737.45 68.18 o -25 0 1 56.87 58.10 16.26 o -23 0 1 55.11 53.50 15.27 o -21 0 1 8.46 -8.47 12.55 o -19 0 1 84.49 74.12 14.39 o -17 0 1 55.75 53.04 10.08 o -15 0 1 2.38 2.86 7.30 o -13 0 1 120.17 117.46 6.19 o -11 0 1 40.13 42.36 3.65 o -9 0 1 16.20 15.87 2.45 o -7 0 1 93.75 74.19 3.09 o -5 0 1 18.48 19.12 2.08 o -3 0 1 12.60 19.59 1.35 o 3 0 1 0.51 4.97 1.61 o 5 0 1 94.50 98.74 4.59 o 7 0 1 182.17 174.29 6.73 o 9 0 1 17.46 14.23 2.46 o 11 0 1 70.01 66.82 3.56 o 13 0 1 168.91 164.81 13.31 o 15 0 1 48.53 59.10 13.29 o 17 0 1 67.47 68.66 11.99 o 19 0 1 82.46 79.09 13.50 o 21 0 1 1.84 -1.18 18.33 o 23 0 1 31.50 16.90 14.35 o 25 0 1 6.40 -5.54 14.90 o -26 1 1 54.31 63.87 25.77 o -24 1 1 2437.91 2551.61 388.30 o -22 1 1 230.95 269.70 53.89 o -20 1 1 12.26 13.04 12.32 o -18 1 1 208.33 200.06 23.20 o -16 1 1 75.53 110.04 13.93 o -14 1 1 3163.62 4164.62 185.50 o -12 1 1 1674.33 1815.78 53.28 o -10 1 1 9970.98 12539.69 300.03 o -8 1 1 2902.60 3633.70 80.25 o -6 1 1 6107.00 7457.67 164.25 o -4 1 1 49960.69 55404.45 1360.61 o -2 1 1 4105.93 4139.91 101.58 o 0 1 1 5850.38 5856.35 193.26 o 2 1 1 48512.62 42318.02 2969.24 o 4 1 1 2239.07 2542.28 77.50 o 6 1 1 1375.28 1313.77 30.43 o 8 1 1 1370.92 1346.15 34.41 o 10 1 1 2145.07 2326.27 64.51 o 12 1 1 1873.55 2459.97 89.28 o 14 1 1 2768.31 2926.60 112.39 o 16 1 1 6.19 17.47 10.25 o 18 1 1 182.33 196.20 16.69 o 20 1 1 214.64 220.31 22.56 o 22 1 1 2365.94 2347.57 164.94 o 24 1 1 2467.59 2611.20 338.22 o 26 1 1 709.72 763.66 116.13 o -25 2 1 48.04 37.38 25.40 o -23 2 1 33.58 13.91 17.19 o -21 2 1 103.44 123.26 18.08 o -19 2 1 28.06 12.01 14.23 o -17 2 1 11.98 12.31 9.49 o -15 2 1 6.29 8.68 7.51 o -13 2 1 52.52 64.33 10.00 o -11 2 1 75.86 70.56 4.65 o -9 2 1 487.64 495.77 28.10 o -7 2 1 130.27 91.73 4.16 o -5 2 1 340.23 346.15 11.64 o -3 2 1 303.26 233.19 9.75 o -1 2 1 113.57 138.64 6.68 o 1 2 1 2724.88 2861.80 58.35 o 3 2 1 316.37 256.44 12.35 o 5 2 1 67.23 44.31 2.84 o 7 2 1 5.00 4.17 2.54 o 9 2 1 257.63 245.56 8.72 o 11 2 1 387.89 429.17 26.45 o 13 2 1 151.35 145.45 9.91 o 15 2 1 304.54 309.32 16.23 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