#------------------------------------------------------------------------------ #$Date: 2019-02-02 05:48:10 +0200 (Sat, 02 Feb 2019) $ #$Revision: 213444 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242839.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_2242839 _cell_angle_alpha 90.000 _cell_angle_beta 111.841 _cell_angle_gamma 90.000 _cell_length_a 13.7230 _cell_length_b 6.5757 _cell_length_c 15.3224 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7800 _cod_data_source_file pk2612Isup2.hkl _cod_data_source_block I _shelx_title ' eb593_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.94 _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 1047.60 985.32 16.78 o 2 0 0 5761.88 5571.76 67.88 o 3 0 0 13741.90 13949.47 161.13 o 4 0 0 9260.38 9494.82 117.68 o 5 0 0 7182.95 7525.33 100.62 o 6 0 0 6422.00 6414.76 91.88 o 7 0 0 5313.72 5225.89 131.35 o 8 0 0 354.08 381.38 24.09 o 9 0 0 5386.36 5326.18 100.00 o 10 0 0 7165.03 7119.66 113.44 o 11 0 0 6969.13 6886.42 113.95 o 12 0 0 522.27 556.56 56.50 o 13 0 0 3244.82 3387.53 151.37 o 14 0 0 264.76 387.94 55.75 o 15 0 0 71.18 63.98 39.90 o 16 0 0 2562.05 2547.72 186.80 o 1 1 0 601.85 627.69 8.93 o 2 1 0 3765.57 3830.59 35.59 o 3 1 0 2.95 -1.06 3.26 o 4 1 0 6025.22 6048.32 62.32 o 5 1 0 72.78 82.78 7.58 o 6 1 0 1154.30 1136.26 20.49 o 7 1 0 4.23 6.87 4.99 o 8 1 0 780.73 803.92 20.91 o 9 1 0 1780.01 1748.77 31.64 o 10 1 0 158.01 137.87 14.79 o 11 1 0 404.43 415.93 23.56 o 12 1 0 95.98 122.16 16.36 o 13 1 0 344.04 349.24 27.63 o 14 1 0 337.37 347.14 38.31 o 15 1 0 786.06 795.94 79.69 o 16 1 0 5.10 -24.70 27.85 o 0 2 0 10941.87 11714.76 164.41 o 1 2 0 19514.83 19558.51 169.51 o 2 2 0 1630.72 1688.35 21.22 o 3 2 0 4220.90 4286.92 43.46 o 4 2 0 199.56 228.15 10.73 o 5 2 0 513.69 541.85 17.06 o 6 2 0 1771.31 1833.57 31.93 o 7 2 0 753.23 737.54 23.55 o 8 2 0 7.90 15.20 8.37 o 9 2 0 310.64 316.84 19.68 o 10 2 0 4372.50 4498.85 67.32 o 11 2 0 21.62 31.91 13.42 o 12 2 0 44.72 53.52 15.35 o 13 2 0 185.39 174.21 29.48 o 14 2 0 626.59 588.09 40.98 o 15 2 0 600.95 561.02 47.17 o 1 3 0 10541.70 10617.46 102.68 o 2 3 0 943.00 837.17 30.16 o 3 3 0 125.84 107.57 9.23 o 4 3 0 3835.12 3810.76 43.62 o 5 3 0 4558.35 4496.87 50.41 o 6 3 0 884.67 893.47 24.22 o 7 3 0 25.94 23.07 8.98 o 8 3 0 2252.55 2160.09 40.95 o 9 3 0 3326.10 3335.16 60.90 o 10 3 0 765.09 779.30 33.60 o 11 3 0 379.17 407.20 31.42 o 12 3 0 1839.36 2015.83 49.38 o 13 3 0 9.18 18.39 17.96 o 14 3 0 483.27 537.69 37.38 o 15 3 0 1280.02 1178.35 86.13 o 0 4 0 11620.10 11321.32 178.68 o 1 4 0 1322.20 1274.46 30.13 o 2 4 0 1219.87 1352.81 27.13 o 3 4 0 2093.45 2213.15 44.59 o 4 4 0 222.61 224.21 16.09 o 5 4 0 19.19 10.93 7.90 o 6 4 0 581.11 631.08 28.05 o 7 4 0 1168.45 1169.41 35.76 o 8 4 0 284.68 300.80 22.54 o 9 4 0 860.52 832.39 39.78 o 10 4 0 1109.37 1177.38 44.21 o 11 4 0 1455.52 1415.08 50.30 o 12 4 0 124.37 150.90 27.15 o 13 4 0 931.38 936.43 52.18 o 14 4 0 83.43 28.50 24.65 o 1 5 0 450.82 495.43 33.34 o 2 5 0 349.58 382.67 23.21 o 3 5 0 169.24 179.35 14.83 o 4 5 0 30.15 36.35 12.67 o 5 5 0 377.32 391.38 23.58 o 6 5 0 35.28 36.81 13.74 o 7 5 0 22.54 36.55 15.35 o 8 5 0 35.80 26.22 15.64 o 9 5 0 529.50 598.58 35.81 o 10 5 0 112.97 154.49 22.67 o 11 5 0 118.01 132.09 22.77 o 12 5 0 11.03 38.57 24.54 o 13 5 0 9.36 -3.46 25.28 o 0 6 0 3351.03 3545.83 136.85 o 1 6 0 9217.85 8879.91 147.32 o 2 6 0 172.75 146.78 19.93 o 3 6 0 1514.39 1596.80 62.80 o 4 6 0 458.98 485.16 33.81 o 5 6 0 0.30 11.69 18.07 o 6 6 0 1596.35 1645.89 71.63 o 7 6 0 1394.00 1456.88 74.52 o 8 6 0 121.36 157.37 31.94 o 9 6 0 687.91 713.35 40.68 o 10 6 0 3181.11 3321.21 81.87 o 11 6 0 1064.57 1019.73 55.64 o 1 7 0 235.14 244.73 27.86 o 2 7 0 562.05 648.88 40.33 o 3 7 0 3.23 -10.82 18.81 o 4 7 0 59.46 57.40 24.40 o 5 7 0 898.55 864.93 48.11 o 6 7 0 209.65 225.89 31.33 o 7 7 0 58.28 38.35 24.88 o 8 7 0 246.41 157.64 29.83 o 9 7 0 266.42 303.12 35.32 o 0 8 0 549.72 473.31 70.16 o 1 8 0 59.99 25.29 21.65 o 2 8 0 1.83 5.61 22.94 o 3 8 0 28.76 6.69 23.70 o 4 8 0 22.35 17.46 24.33 o 5 8 0 0.74 15.03 23.27 o -16 1 1 6.62 -1.05 28.12 o -15 1 1 2944.36 3258.40 91.71 o -14 1 1 1769.14 1748.68 102.26 o -13 1 1 465.12 435.86 29.69 o -12 1 1 175.12 184.18 17.99 o -11 1 1 2279.86 2289.63 45.49 o -10 1 1 556.31 551.45 21.04 o -9 1 1 112.89 118.52 11.38 o -8 1 1 3417.57 3253.90 48.68 o -7 1 1 4389.06 4625.14 59.87 o -6 1 1 19.62 33.36 5.62 o -5 1 1 6839.86 6842.81 64.57 o -4 1 1 13239.13 13430.73 112.06 o -3 1 1 1213.04 1188.05 15.82 o -2 1 1 3169.29 3418.63 32.14 o -1 1 1 8327.43 8491.01 69.38 o 0 1 1 502.71 545.71 9.71 o 1 1 1 164.29 167.21 7.81 o 2 1 1 2194.24 1986.72 24.72 o 3 1 1 806.45 687.72 16.48 o 4 1 1 1721.38 1681.59 26.34 o 5 1 1 359.96 279.80 13.70 o 6 1 1 3789.80 3762.33 49.82 o 7 1 1 1594.41 1550.02 31.04 o 8 1 1 879.12 931.02 27.72 o 9 1 1 4755.28 4641.62 68.64 o 10 1 1 1793.73 1844.65 39.86 o 11 1 1 6.80 23.73 12.09 o 12 1 1 864.61 972.54 41.93 o 13 1 1 1884.77 1985.03 54.68 o 14 1 1 4.63 30.86 22.10 o 15 1 1 31.10 44.74 28.98 o -16 2 1 2474.52 2459.73 104.57 o -15 2 1 712.08 723.61 52.29 o -14 2 1 787.83 751.72 40.21 o -13 2 1 815.05 948.96 48.55 o -12 2 1 1214.73 1141.79 38.90 o -11 2 1 5249.47 5192.59 81.52 o -10 2 1 1610.59 1673.79 38.17 o -9 2 1 11006.37 11182.54 120.39 o -8 2 1 901.39 923.94 26.25 o -7 2 1 2294.27 2305.04 37.46 o -6 2 1 4144.35 4145.48 46.43 o -5 2 1 6825.65 6877.50 79.82 o -4 2 1 1259.98 1280.48 19.58 o -3 2 1 11478.36 11649.23 99.47 o -2 2 1 814.94 777.22 12.88 o -1 2 1 21781.41 22623.00 193.93 o 0 2 1 33942.62 34523.25 269.64 o 1 2 1 21241.53 20780.73 193.38 o 2 2 1 556.99 513.76 11.62 o 3 2 1 103.81 123.85 7.14 o 4 2 1 7926.13 7464.33 77.73 o 5 2 1 100.29 133.51 10.31 o 6 2 1 309.95 360.02 20.60 o 7 2 1 4590.45 4602.80 61.23 o 8 2 1 5881.87 5681.27 73.49 o 9 2 1 175.48 208.92 17.26 o 10 2 1 4197.35 4309.34 66.83 o 11 2 1 1917.60 1972.57 58.62 o 12 2 1 292.31 290.71 23.81 o 13 2 1 641.18 611.77 32.93 o 14 2 1 951.73 923.46 49.40 o 15 2 1 20.72 34.05 32.11 o -15 3 1 32.40 15.05 25.45 o -14 3 1 35.45 73.73 22.15 o -13 3 1 9.89 10.91 17.82 o -12 3 1 186.10 175.60 23.11 o -11 3 1 151.88 204.04 19.97 o -10 3 1 2.85 7.70 11.71 o -9 3 1 7.51 -0.85 10.12 o -8 3 1 41.37 44.47 10.32 o -7 3 1 244.60 235.85 15.10 o -6 3 1 75.38 102.62 8.55 o -5 3 1 23.15 33.55 6.18 o -4 3 1 186.59 204.14 10.03 o -3 3 1 134.67 151.03 10.29 o -2 3 1 39.02 36.48 6.71 o -1 3 1 61.54 48.55 6.42 o 0 3 1 3900.29 3865.14 46.28 o 1 3 1 242.48 240.74 12.06 o 2 3 1 3268.32 3519.03 45.02 o 3 3 1 1914.45 2156.41 38.56 o 4 3 1 3982.92 4256.05 47.97 o 5 3 1 2505.85 2623.36 40.29 o 6 3 1 84.50 87.23 10.66 o 7 3 1 76.79 64.18 10.81 o 8 3 1 15.88 22.61 10.36 o 9 3 1 229.03 257.96 19.41 o 10 3 1 19.79 20.83 13.10 o 11 3 1 11.17 22.68 15.63 o 12 3 1 170.28 158.76 21.48 o 13 3 1 45.45 80.16 20.11 o 14 3 1 151.43 159.67 26.71 o -14 4 1 298.50 321.13 35.81 o -13 4 1 1048.30 966.91 52.90 o -12 4 1 61.00 43.06 22.08 o -11 4 1 262.84 328.47 27.30 o -10 4 1 6837.95 7169.32 128.55 o -9 4 1 525.78 580.62 30.79 o -8 4 1 1768.38 1706.73 42.42 o -7 4 1 578.65 604.75 27.97 o -6 4 1 5265.08 5197.97 78.82 o -5 4 1 1360.02 1363.17 29.37 o -4 4 1 939.08 976.53 31.20 o -3 4 1 3490.01 3382.23 47.56 o -2 4 1 374.69 382.71 16.66 o -1 4 1 3579.55 3744.22 48.88 o 0 4 1 12779.84 12659.27 138.32 o 1 4 1 6071.30 5938.92 69.31 o 2 4 1 188.14 187.57 12.91 o 3 4 1 483.68 499.54 20.15 o 4 4 1 448.76 416.81 18.23 o 5 4 1 1171.37 1134.75 27.18 o 6 4 1 373.56 356.43 22.38 o 7 4 1 4578.99 4692.11 74.35 o 8 4 1 668.75 713.32 33.39 o 9 4 1 0.60 26.58 14.65 o 10 4 1 1805.56 1828.96 50.69 o 11 4 1 1332.28 1422.12 51.48 o 12 4 1 44.29 40.59 20.23 o 13 4 1 388.38 508.25 41.11 o 14 4 1 243.87 241.04 40.87 o -13 5 1 71.62 48.51 26.44 o -12 5 1 18.13 -14.07 21.70 o -11 5 1 45.13 56.13 23.63 o -10 5 1 381.72 459.80 31.40 o -9 5 1 139.14 153.80 21.88 o -8 5 1 2074.58 2089.07 50.97 o -7 5 1 907.16 947.89 40.22 o -6 5 1 244.60 237.00 19.57 o -5 5 1 1576.30 1600.76 35.56 o -4 5 1 4589.14 4495.21 62.67 o -3 5 1 1625.14 1595.93 33.59 o -2 5 1 958.44 972.00 33.47 o -1 5 1 3311.53 3362.17 60.96 o 0 5 1 1123.55 1106.43 32.92 o 1 5 1 191.74 199.90 18.12 o 2 5 1 1669.55 1583.83 33.38 o 3 5 1 4452.96 4375.34 61.74 o 4 5 1 14.28 0.69 10.85 o 5 5 1 912.66 869.02 39.63 o 6 5 1 1993.87 2001.53 47.45 o 7 5 1 844.02 840.61 37.33 o 8 5 1 747.77 788.34 42.11 o 9 5 1 2922.88 2988.57 65.66 o 10 5 1 1376.58 1312.28 51.16 o 11 5 1 95.40 56.87 22.12 o 12 5 1 1148.97 1150.00 58.61 o -11 6 1 16.81 31.69 24.54 o -10 6 1 148.52 150.76 25.01 o -9 6 1 56.76 57.39 20.75 o -8 6 1 69.64 87.63 23.32 o -7 6 1 43.78 43.49 20.27 o -6 6 1 46.23 33.29 18.69 o -5 6 1 30.88 33.56 17.51 o -4 6 1 2.75 1.14 13.77 o -3 6 1 79.64 122.43 19.99 o -2 6 1 18.98 16.01 14.68 o -1 6 1 60.48 42.35 16.17 o 0 6 1 52.94 45.46 16.45 o 1 6 1 2281.06 2232.02 66.82 o 2 6 1 666.12 646.08 33.47 o 3 6 1 416.76 417.56 31.73 o 4 6 1 307.07 318.98 30.66 o 5 6 1 12.86 27.27 18.42 o 6 6 1 158.25 199.42 26.06 o 7 6 1 17.82 36.36 20.16 o 8 6 1 43.03 22.03 20.42 o 9 6 1 22.47 -9.04 18.45 o 10 6 1 63.39 86.02 23.58 o 11 6 1 116.96 97.42 25.48 o -9 7 1 82.09 85.92 27.47 o -8 7 1 159.81 183.18 31.02 o -7 7 1 510.36 507.80 40.01 o -6 7 1 94.01 89.78 26.11 o -5 7 1 509.23 522.13 38.70 o -4 7 1 1089.24 1083.15 52.55 o -3 7 1 219.44 183.97 23.81 o -2 7 1 82.57 84.06 20.08 o -1 7 1 729.26 706.10 38.42 o 0 7 1 702.67 663.33 48.73 o 1 7 1 80.07 108.48 21.53 o 2 7 1 407.11 433.78 34.14 o 3 7 1 358.04 398.03 33.97 o 4 7 1 146.72 105.87 33.68 o 5 7 1 253.11 251.40 31.78 o 6 7 1 945.08 971.75 51.88 o 7 7 1 69.96 73.61 25.88 o 8 7 1 194.90 251.25 41.49 o -5 8 1 261.07 299.72 36.50 o -4 8 1 123.44 76.55 26.69 o -3 8 1 471.69 421.90 40.35 o -2 8 1 234.42 245.24 32.27 o -1 8 1 600.57 526.99 48.73 o 0 8 1 2722.42 2631.89 68.21 o 1 8 1 1874.17 1863.06 125.24 o 2 8 1 570.49 540.87 41.77 o 3 8 1 460.45 452.76 42.35 o 4 8 1 323.73 233.12 32.86 o -16 0 2 1984.27 2089.68 177.22 o -15 0 2 915.93 957.39 83.20 o -14 0 2 65.22 13.01 32.77 o -13 0 2 634.54 653.31 66.44 o -12 0 2 75.07 54.27 15.79 o -11 0 2 429.48 471.63 30.39 o -10 0 2 6388.48 6340.50 102.68 o -9 0 2 6432.68 6051.83 95.39 o -8 0 2 7566.52 7556.49 108.49 o -7 0 2 92.86 97.63 11.69 o -6 0 2 10567.47 10231.63 148.90 o -5 0 2 7685.38 7900.57 100.79 o -4 0 2 303.29 307.60 12.08 o -3 0 2 8836.33 9393.33 109.76 o -2 0 2 94.45 98.38 4.59 o -1 0 2 1671.84 1643.45 23.40 o 0 0 2 115.03 79.81 6.91 o 1 0 2 25900.20 25672.65 324.06 o 2 0 2 22109.48 21857.98 244.98 o 3 0 2 1104.83 1017.90 23.51 o 4 0 2 2827.31 3109.84 51.39 o 5 0 2 31007.81 30854.67 353.55 o 6 0 2 960.69 1150.32 32.06 o 7 0 2 7251.27 7296.42 107.88 o 8 0 2 8191.64 7729.88 115.73 o 9 0 2 1520.53 1521.46 43.38 o 10 0 2 382.82 406.96 35.70 o 11 0 2 2988.53 2962.30 84.29 o 12 0 2 1372.34 1367.78 65.82 o 13 0 2 11.88 -7.33 35.69 o 14 0 2 1074.95 1045.35 65.70 o 15 0 2 475.27 487.07 61.16 o -16 1 2 81.73 114.54 34.14 o -15 1 2 337.43 351.83 53.76 o -14 1 2 846.57 780.37 83.71 o -13 1 2 1254.71 1158.02 43.19 o -12 1 2 11.45 14.83 13.50 o -11 1 2 14.31 15.71 10.53 o -10 1 2 1141.09 1095.79 36.02 o -9 1 2 80.84 77.72 9.39 o -8 1 2 169.06 180.96 11.24 o -7 1 2 13071.00 13179.93 117.56 o -6 1 2 687.66 659.26 15.23 o -5 1 2 679.07 693.29 13.84 o -4 1 2 5050.12 5148.78 48.64 o -3 1 2 4382.28 4542.16 42.40 o -2 1 2 370.39 386.53 8.12 o -1 1 2 1897.68 1943.37 20.51 o 0 1 2 1003.49 993.42 12.88 o 1 1 2 1384.66 1431.44 17.51 o 2 1 2 1074.63 944.48 14.99 o 3 1 2 5649.73 5429.21 51.94 o 4 1 2 8714.44 8640.86 79.05 o 5 1 2 1313.02 1222.44 20.81 o 6 1 2 782.66 735.41 18.49 o 7 1 2 850.87 846.20 20.54 o 8 1 2 213.66 196.06 15.34 o 9 1 2 3164.38 3149.05 52.04 o 10 1 2 706.29 703.23 32.22 o 11 1 2 28.96 15.63 12.44 o 12 1 2 201.26 234.83 24.71 o 13 1 2 738.46 816.76 54.53 o 14 1 2 233.42 246.37 26.76 o 15 1 2 14.00 9.24 22.13 o -16 2 2 435.17 378.13 44.24 o -15 2 2 52.81 67.72 29.86 o -14 2 2 15.08 -12.56 18.00 o -13 2 2 85.27 71.12 19.12 o -12 2 2 161.60 156.01 20.27 o -11 2 2 829.54 810.14 31.25 o -10 2 2 110.13 149.34 17.55 o -9 2 2 2231.98 2225.77 35.32 o -8 2 2 2246.69 2384.45 34.82 o -7 2 2 1287.38 1372.39 28.34 o -6 2 2 11.85 25.78 5.55 o -5 2 2 1949.43 2074.50 27.68 o -4 2 2 26.76 37.53 5.28 o -3 2 2 276.74 272.25 9.43 o -2 2 2 31.40 27.74 4.09 o -1 2 2 12.90 17.40 3.41 o 0 2 2 400.69 395.36 9.88 o 1 2 2 304.56 313.92 9.88 o 2 2 2 4560.99 4525.74 46.07 o 3 2 2 1645.43 1587.32 22.95 o 4 2 2 2349.13 2149.89 33.88 o 5 2 2 993.83 1051.83 24.20 o 6 2 2 26.20 20.75 7.73 o 7 2 2 1071.95 1142.30 30.80 o 8 2 2 1361.95 1359.40 32.92 o 9 2 2 686.46 693.78 29.24 o 10 2 2 237.85 273.31 22.64 o 11 2 2 411.11 426.75 26.18 o 12 2 2 367.03 377.95 26.18 o 13 2 2 0.26 0.88 17.00 o 14 2 2 102.39 62.62 24.23 o 15 2 2 273.16 248.79 32.81 o -15 3 2 817.47 809.80 50.06 o -14 3 2 2445.80 2429.32 63.09 o -13 3 2 2180.48 2033.44 55.51 o -12 3 2 706.11 690.07 36.12 o -11 3 2 272.10 266.93 20.92 o -10 3 2 3083.86 3118.71 53.31 o -9 3 2 77.67 65.14 12.07 o -8 3 2 1689.96 1713.40 43.94 o -7 3 2 9894.36 9802.77 94.97 o -6 3 2 4517.91 4569.34 52.07 o -5 3 2 2074.10 2091.16 29.97 o -4 3 2 7773.34 7770.14 74.76 o -3 3 2 3283.75 3251.56 37.65 o -2 3 2 12.56 4.42 3.92 o -1 3 2 3523.57 3442.02 38.59 o 0 3 2 4590.12 4638.39 48.59 o 1 3 2 3315.39 3510.90 39.94 o 2 3 2 4656.38 4418.07 48.44 o 3 3 2 12122.13 11887.55 107.79 o 4 3 2 6013.89 5976.20 62.88 o 5 3 2 464.15 520.27 20.80 o 6 3 2 9928.32 9451.08 152.18 o 7 3 2 1979.32 2024.29 39.34 o 8 3 2 146.06 143.61 15.21 o 9 3 2 2834.12 2770.84 51.52 o 10 3 2 3417.00 3422.68 60.90 o 11 3 2 165.36 135.73 19.49 o 12 3 2 769.91 782.35 37.25 o 13 3 2 1936.75 2050.83 63.60 o 14 3 2 856.00 848.88 85.19 o -14 4 2 34.41 -21.07 21.07 o -13 4 2 146.70 151.88 28.10 o -12 4 2 290.09 313.73 35.68 o -11 4 2 156.05 153.22 24.19 o -10 4 2 2349.70 2488.55 54.69 o -9 4 2 1029.91 1041.24 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