#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:56:13 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199216 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242258.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_2242258 _cell_angle_alpha 90.000 _cell_angle_beta 110.504 _cell_angle_gamma 90.000 _cell_length_a 13.4116 _cell_length_b 11.4214 _cell_length_c 15.4413 _exptl_crystal_F_000 1428.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file wm5395Isup2.hkl _cod_data_source_block I _shelx_title ' 5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.86 _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 2 0 0 26168.88 24529.94 174.27 o 3 0 0 1059.28 1100.19 20.27 o 4 0 0 1248.69 1289.80 27.14 o 5 0 0 467.93 469.81 17.56 o 6 0 0 391.89 463.10 21.17 o 7 0 0 4666.54 4507.28 79.25 o 8 0 0 6624.78 6746.28 145.14 o 9 0 0 485.76 516.52 41.93 o 10 0 0 417.68 369.72 73.89 o 11 0 0 578.59 570.15 110.19 o 12 0 0 133.37 197.07 33.84 o 13 0 0 161.95 168.49 46.46 o 14 0 0 6.73 6.13 20.63 o 15 0 0 37.14 84.00 33.04 o 16 0 0 126.44 124.57 36.80 o 2 1 0 1801.87 1752.26 18.63 o 3 1 0 2241.02 2155.04 23.61 o 4 1 0 12.56 21.11 9.46 o 5 1 0 1894.04 1789.48 24.90 o 6 1 0 102.48 102.44 13.44 o 7 1 0 37.78 45.53 15.74 o 8 1 0 240.98 262.79 22.32 o 9 1 0 490.19 543.58 28.68 o 10 1 0 18.70 43.63 19.30 o 11 1 0 0.80 17.54 19.35 o 12 1 0 371.19 370.24 27.42 o 13 1 0 107.05 113.10 25.44 o 14 1 0 24.99 26.51 19.74 o 15 1 0 0.92 5.75 17.67 o 16 1 0 13.41 22.50 24.25 o 0 2 0 2853.80 2807.00 38.03 o 1 2 0 111.85 144.56 10.33 o 2 2 0 1918.22 1989.17 22.21 o 3 2 0 4282.54 4065.45 66.55 o 4 2 0 1166.34 1214.99 21.82 o 5 2 0 1041.11 1021.39 17.73 o 6 2 0 5221.35 5124.73 71.98 o 7 2 0 2.33 13.40 9.76 o 8 2 0 498.16 471.36 22.12 o 9 2 0 2898.84 2937.09 54.95 o 10 2 0 1410.73 1493.51 70.57 o 11 2 0 3.56 -3.36 15.57 o 12 2 0 301.77 322.24 31.66 o 13 2 0 50.99 57.21 19.97 o 14 2 0 1331.79 1360.89 48.13 o 15 2 0 102.01 45.39 38.62 o 16 2 0 123.07 109.25 23.44 o 1 3 0 6077.55 5825.60 50.84 o 2 3 0 754.43 743.36 12.73 o 3 3 0 54.36 31.08 7.65 o 4 3 0 4.56 7.12 5.27 o 5 3 0 7211.73 7008.27 50.71 o 6 3 0 825.79 795.75 22.82 o 7 3 0 5675.26 5625.31 84.36 o 8 3 0 4.29 20.93 15.88 o 9 3 0 1182.18 1145.66 33.16 o 10 3 0 23.03 39.80 16.51 o 11 3 0 343.75 453.99 39.36 o 12 3 0 1775.19 1907.90 52.20 o 13 3 0 1783.53 1874.86 76.99 o 14 3 0 539.64 614.38 40.61 o 15 3 0 730.74 597.13 38.02 o 0 4 0 769.06 748.43 17.05 o 1 4 0 4382.63 4098.45 37.21 o 2 4 0 244.24 242.60 11.65 o 3 4 0 4344.37 5057.63 34.03 o 4 4 0 553.84 556.29 14.90 o 5 4 0 1524.00 1641.37 24.54 o 6 4 0 130.75 110.88 18.98 o 7 4 0 535.50 507.86 21.08 o 8 4 0 55.24 69.57 19.56 o 9 4 0 0.24 7.33 16.25 o 10 4 0 174.79 195.62 25.10 o 11 4 0 171.99 221.77 25.66 o 12 4 0 172.92 145.70 42.33 o 13 4 0 5.70 29.40 18.11 o 14 4 0 397.47 350.56 46.56 o 15 4 0 204.52 131.96 36.44 o 1 5 0 675.55 548.06 15.44 o 2 5 0 2688.21 2761.61 37.40 o 3 5 0 9580.49 9641.09 92.21 o 4 5 0 2376.30 2384.80 31.33 o 5 5 0 2085.33 1993.16 32.24 o 6 5 0 416.71 433.87 15.96 o 7 5 0 7334.76 7536.54 78.52 o 8 5 0 426.03 441.81 53.97 o 9 5 0 1198.31 1375.02 57.94 o 10 5 0 32.01 17.67 18.44 o 11 5 0 1296.59 1305.99 41.82 o 12 5 0 136.38 115.62 21.62 o 13 5 0 2229.11 2336.83 71.78 o 14 5 0 97.64 109.68 29.63 o 15 5 0 500.71 532.01 49.83 o 0 6 0 8203.50 8129.45 114.25 o 1 6 0 527.68 542.78 16.24 o 2 6 0 48.89 28.50 15.29 o 3 6 0 6839.05 7342.34 100.66 o 4 6 0 2970.86 2696.78 54.92 o 5 6 0 556.80 571.32 19.82 o 6 6 0 726.40 761.64 35.00 o 7 6 0 84.24 85.63 15.67 o 8 6 0 752.35 763.82 35.60 o 9 6 0 49.75 66.08 19.60 o 10 6 0 4.63 41.99 19.83 o 11 6 0 8.85 37.40 24.58 o 12 6 0 471.10 514.81 33.00 o 13 6 0 123.55 57.66 37.58 o 14 6 0 390.91 246.83 87.32 o 1 7 0 104.87 102.78 16.54 o 2 7 0 2872.13 2948.34 44.54 o 3 7 0 202.40 162.89 17.46 o 4 7 0 655.79 686.70 23.18 o 5 7 0 2952.26 3068.15 55.79 o 6 7 0 0.03 16.02 11.43 o 7 7 0 672.99 674.12 20.85 o 8 7 0 0.92 27.35 16.98 o 9 7 0 4.22 33.99 15.28 o 10 7 0 29.90 25.19 17.59 o 11 7 0 47.02 59.74 20.24 o 12 7 0 31.38 28.25 22.04 o 13 7 0 20.07 37.50 23.11 o 14 7 0 68.25 32.39 21.51 o 0 8 0 2083.57 2162.17 101.82 o 1 8 0 188.92 177.06 26.15 o 2 8 0 6766.28 6921.50 91.51 o 3 8 0 0.21 18.38 6.20 o 4 8 0 1165.85 1136.93 25.95 o 5 8 0 790.91 851.61 27.32 o 6 8 0 3744.97 3754.11 70.20 o 7 8 0 488.80 493.55 44.49 o 8 8 0 112.36 148.82 33.56 o 9 8 0 392.93 375.68 28.83 o 10 8 0 2912.47 3202.96 114.25 o 11 8 0 6.23 25.89 26.80 o 12 8 0 85.51 116.41 46.99 o 13 8 0 275.98 229.82 72.21 o 1 9 0 1177.48 1151.86 38.94 o 2 9 0 915.52 893.12 32.63 o 3 9 0 13.89 26.86 10.95 o 4 9 0 472.06 482.20 29.94 o 5 9 0 71.07 44.45 17.21 o 6 9 0 2006.77 1948.48 49.00 o 7 9 0 74.31 88.66 18.88 o 8 9 0 1400.83 1380.22 67.89 o 9 9 0 1014.98 1113.67 78.70 o 10 9 0 15.25 50.40 26.32 o 11 9 0 529.79 463.11 74.14 o 12 9 0 329.17 372.26 58.37 o 0 10 0 5447.36 5754.91 329.27 o 1 10 0 242.94 232.69 21.34 o 2 10 0 682.23 725.27 43.06 o 3 10 0 41.40 48.17 15.49 o 4 10 0 4505.98 4410.20 81.86 o 5 10 0 859.45 926.39 33.71 o 6 10 0 468.29 443.87 50.05 o 7 10 0 505.51 496.19 97.74 o 8 10 0 473.68 440.07 51.16 o 9 10 0 50.87 65.07 27.67 o 10 10 0 112.30 45.19 27.43 o 11 10 0 0.68 26.84 24.74 o 12 10 0 170.41 176.20 39.53 o 1 11 0 2521.38 2402.61 73.60 o 2 11 0 6.02 31.20 12.47 o 3 11 0 2426.69 2518.78 48.32 o 4 11 0 378.25 327.35 41.40 o 5 11 0 346.70 323.19 59.51 o 6 11 0 0.54 21.51 28.73 o 7 11 0 27.00 23.71 24.42 o 8 11 0 187.77 124.42 32.79 o 9 11 0 326.61 355.25 54.68 o 10 11 0 24.16 40.07 28.57 o 0 12 0 30.70 87.71 35.29 o 1 12 0 32.88 30.11 14.91 o 2 12 0 220.32 270.04 50.33 o 3 12 0 104.71 113.02 28.74 o 4 12 0 1011.51 1025.32 62.31 o 5 12 0 575.72 566.90 75.64 o 6 12 0 542.50 566.95 48.77 o 7 12 0 14.86 81.31 33.92 o 8 12 0 7.36 -27.18 27.18 o 9 12 0 300.53 304.18 64.36 o 1 13 0 884.12 950.68 53.33 o 2 13 0 7.02 39.54 17.80 o 3 13 0 1843.49 1850.42 59.11 o 4 13 0 3.53 35.60 22.08 o 5 13 0 511.21 546.27 65.03 o 6 13 0 13.84 29.62 21.64 o 7 13 0 1023.05 1015.76 71.25 o 0 14 0 465.54 650.38 85.54 o 1 14 0 13.75 35.54 40.97 o 2 14 0 83.43 54.77 24.42 o 3 14 0 248.71 190.21 55.92 o 4 14 0 1426.60 1566.51 59.40 o 5 14 0 23.86 31.59 19.06 o -16 1 1 100.59 143.58 34.36 o -15 1 1 306.99 258.25 49.66 o -14 1 1 448.65 508.22 60.57 o -13 1 1 1177.22 1197.52 47.11 o -12 1 1 758.55 756.65 35.24 o -11 1 1 1430.47 1485.16 51.02 o -10 1 1 735.85 740.23 32.48 o -9 1 1 174.41 186.33 28.28 o -8 1 1 310.89 353.09 25.03 o -7 1 1 2342.75 2340.00 40.21 o -6 1 1 7.97 28.32 9.86 o -5 1 1 16064.80 16314.09 126.32 o -4 1 1 9263.93 9013.17 114.90 o -3 1 1 34142.23 34231.18 177.52 o -2 1 1 64.69 61.40 7.64 o 1 1 1 13667.75 13351.10 67.52 o 2 1 1 5195.97 4969.85 62.08 o 3 1 1 849.88 773.23 17.43 o 4 1 1 1020.57 968.62 17.99 o 5 1 1 4551.06 4209.89 31.94 o 6 1 1 2034.76 2061.00 36.47 o 7 1 1 9207.39 9306.21 116.42 o 8 1 1 593.86 552.35 22.58 o 9 1 1 508.65 507.08 38.85 o 10 1 1 1.35 -11.44 16.54 o 11 1 1 708.23 726.21 46.82 o 12 1 1 172.01 177.71 24.01 o 13 1 1 97.70 152.78 26.88 o 14 1 1 440.57 435.30 31.12 o 15 1 1 126.93 94.08 22.69 o -16 2 1 61.54 65.95 25.84 o -15 2 1 58.15 80.42 25.16 o -14 2 1 1073.11 901.50 48.58 o -13 2 1 12.43 20.42 17.41 o -12 2 1 453.98 448.21 30.68 o -11 2 1 26.20 48.59 19.51 o -10 2 1 1440.66 1506.89 43.40 o -9 2 1 0.63 25.87 18.44 o -8 2 1 1381.08 1328.53 32.63 o -7 2 1 1283.70 1290.13 31.50 o -6 2 1 17034.63 16467.43 117.84 o -5 2 1 2720.82 2594.62 35.50 o -4 2 1 6108.40 6193.39 57.97 o -3 2 1 11527.99 11372.00 77.57 o -2 2 1 484.99 477.92 11.13 o -1 2 1 3586.40 3596.62 40.59 o 0 2 1 1120.97 1163.32 18.93 o 1 2 1 444.32 468.78 11.89 o 2 2 1 14560.96 13734.99 116.92 o 3 2 1 97.88 102.48 8.79 o 4 2 1 12.24 16.56 7.24 o 5 2 1 702.66 713.16 16.53 o 6 2 1 5778.38 5475.64 51.09 o 7 2 1 12.71 32.69 11.80 o 8 2 1 1486.49 1516.60 32.56 o 9 2 1 39.73 57.70 20.20 o 10 2 1 1215.59 1287.34 47.34 o 11 2 1 235.05 226.60 30.50 o 12 2 1 1154.22 1176.02 50.70 o 13 2 1 369.37 397.94 43.12 o 14 2 1 411.33 384.70 42.55 o 15 2 1 85.04 77.74 22.74 o -16 3 1 46.07 48.70 22.31 o -15 3 1 18.24 41.27 22.40 o -14 3 1 201.68 219.06 30.27 o -13 3 1 311.49 342.01 41.45 o -12 3 1 16.37 41.86 24.02 o -11 3 1 90.01 97.41 19.10 o -10 3 1 61.41 51.00 19.22 o -9 3 1 149.79 199.99 27.21 o -8 3 1 3604.73 3850.06 69.98 o -7 3 1 643.11 615.20 21.65 o -6 3 1 1.01 -3.74 9.24 o -5 3 1 181.65 197.13 21.04 o -4 3 1 664.11 743.13 15.45 o -3 3 1 755.37 695.12 15.62 o -2 3 1 311.48 285.00 9.35 o -1 3 1 4268.07 4041.89 42.82 o 0 3 1 1102.19 1050.68 12.56 o 1 3 1 84.44 78.85 8.19 o 2 3 1 291.16 250.78 9.39 o 3 3 1 840.69 848.01 11.22 o 4 3 1 331.31 371.48 11.51 o 5 3 1 326.88 315.63 15.91 o 6 3 1 2091.96 2070.88 33.75 o 7 3 1 1812.75 1896.32 32.48 o 8 3 1 186.28 170.87 20.99 o 9 3 1 686.26 679.51 33.71 o 10 3 1 453.62 462.35 27.20 o 11 3 1 194.23 179.25 26.05 o 12 3 1 190.67 229.86 34.76 o 13 3 1 335.45 394.53 51.88 o 14 3 1 60.09 47.21 20.05 o 15 3 1 72.50 44.55 19.05 o -15 4 1 851.15 808.31 83.67 o -14 4 1 644.83 652.76 59.94 o -13 4 1 649.62 654.95 37.71 o -12 4 1 2259.28 2414.40 50.89 o -11 4 1 180.32 157.70 35.21 o -10 4 1 41.60 54.47 20.17 o -9 4 1 31.10 41.42 18.23 o -8 4 1 5351.65 5632.44 79.35 o -7 4 1 10.50 22.82 9.82 o -6 4 1 15374.26 16488.79 201.26 o -5 4 1 1290.41 1229.29 19.86 o -4 4 1 2900.57 2944.82 28.25 o -3 4 1 289.85 342.18 10.69 o -2 4 1 2375.42 2159.32 22.18 o -1 4 1 99.30 151.45 13.45 o 0 4 1 3506.08 3373.43 35.09 o 1 4 1 2109.73 2072.17 18.76 o 2 4 1 14083.34 14155.32 130.36 o 3 4 1 60.61 57.96 9.28 o 4 4 1 12582.80 13309.49 92.06 o 5 4 1 6.30 10.63 8.12 o 6 4 1 3594.55 3587.68 59.58 o 7 4 1 508.48 537.15 21.28 o 8 4 1 6209.34 6505.63 77.87 o 9 4 1 993.69 1091.28 33.45 o 10 4 1 1266.95 1329.23 48.29 o 11 4 1 1611.44 1673.63 47.77 o 12 4 1 756.77 766.74 33.02 o 13 4 1 752.43 773.34 49.88 o 14 4 1 50.78 79.72 25.37 o 15 4 1 549.77 464.29 41.20 o -15 5 1 33.91 78.76 29.53 o -14 5 1 21.46 31.02 17.86 o -13 5 1 28.98 56.63 23.62 o -12 5 1 692.86 720.62 37.35 o -11 5 1 119.28 151.46 25.91 o -10 5 1 104.02 162.32 27.13 o -9 5 1 157.14 123.81 27.27 o -8 5 1 49.76 56.39 16.27 o -7 5 1 1471.40 1371.71 68.02 o -6 5 1 73.13 105.21 12.32 o -5 5 1 1.58 19.40 8.54 o -4 5 1 121.30 137.44 16.00 o -3 5 1 1335.89 1441.73 21.52 o -2 5 1 470.59 507.34 22.84 o -1 5 1 2147.02 2112.56 34.62 o 0 5 1 15.96 57.84 9.61 o 1 5 1 3475.14 3422.68 45.72 o 2 5 1 6398.71 7185.64 65.26 o 3 5 1 1119.22 1052.62 18.47 o 4 5 1 34.87 15.90 5.83 o 5 5 1 156.10 179.44 16.49 o 6 5 1 1211.59 1430.05 50.05 o 7 5 1 468.01 453.66 30.91 o 8 5 1 6.07 23.00 10.93 o 9 5 1 326.21 293.96 30.49 o 10 5 1 203.04 208.03 24.66 o 11 5 1 401.27 487.98 38.22 o 12 5 1 27.33 38.21 17.55 o 13 5 1 80.02 66.98 29.13 o 14 5 1 10.66 13.80 19.99 o 15 5 1 14.91 -1.56 26.87 o -15 6 1 100.11 75.70 46.19 o -14 6 1 41.03 60.83 33.89 o -13 6 1 27.89 29.98 20.87 o -12 6 1 602.65 582.39 49.26 o -11 6 1 38.03 30.96 13.50 o -10 6 1 631.34 664.05 42.66 o -9 6 1 413.41 423.15 35.21 o -8 6 1 3631.57 3768.03 77.26 o -7 6 1 188.84 237.45 27.07 o -6 6 1 1879.67 1825.52 39.35 o -5 6 1 77.01 116.80 18.39 o -4 6 1 10.75 27.83 11.09 o -3 6 1 141.47 178.81 19.51 o -2 6 1 308.64 408.94 14.66 o -1 6 1 46.47 55.88 10.47 o 0 6 1 1755.94 1517.79 33.85 o 1 6 1 459.04 419.35 25.84 o 2 6 1 4192.50 3981.89 41.89 o 3 6 1 80.31 91.85 20.25 o 4 6 1 6309.90 6259.38 101.74 o 5 6 1 1032.70 1026.69 28.60 o 6 6 1 853.95 918.16 20.82 o 7 6 1 2045.08 2199.55 80.53 o 8 6 1 18.14 12.25 9.01 o 9 6 1 699.84 672.87 35.31 o 10 6 1 367.78 402.60 28.88 o 11 6 1 111.50 128.53 28.02 o 12 6 1 2075.71 2261.98 95.78 o 13 6 1 280.10 274.07 71.95 o 14 6 1 876.10 783.75 98.25 o -14 7 1 499.97 295.40 54.29 o -13 7 1 4.69 39.75 25.75 o -12 7 1 174.43 148.57 29.09 o -11 7 1 4.58 32.06 16.29 o -10 7 1 205.69 248.14 37.05 o -9 7 1 863.30 910.05 44.55 o -8 7 1 144.29 132.70 23.93 o -7 7 1 2283.12 2222.52 91.26 o -6 7 1 645.00 664.06 24.75 o -5 7 1 2362.98 2389.71 38.85 o -4 7 1 122.93 132.36 17.92 o -3 7 1 2786.80 2591.49 44.53 o -2 7 1 183.41 197.75 17.80 o -1 7 1 692.03 646.75 25.27 o 0 7 1 960.15 1075.42 27.18 o 1 7 1 3256.76 2957.37 48.30 o 2 7 1 91.96 102.90 18.37 o 3 7 1 1648.75 1531.62 26.73 o 4 7 1 315.52 378.70 26.44 o 5 7 1 3097.71 3114.72 46.70 o 6 7 1 830.96 779.74 41.89 o 7 7 1 1335.87 1492.06 28.86 o 8 7 1 50.48 54.36 14.37 o 9 7 1 118.50 147.67 27.51 o 10 7 1 1003.86 1024.39 101.24 o 11 7 1 301.21 283.79 47.14 o 12 7 1 252.97 182.15 60.75 o 13 7 1 374.79 394.13 54.62 o 14 7 1 344.89 261.64 59.70 o -14 8 1 9.94 24.29 27.48 o -13 8 1 43.93 33.20 31.65 o -12 8 1 48.32 43.90 25.36 o -11 8 1 458.37 460.32 67.81 o -10 8 1 130.53 104.42 25.33 o -9 8 1 370.39 330.97 55.82 o -8 8 1 156.64 155.77 35.34 o -7 8 1 10.48 29.53 14.66 o -6 8 1 25.56 23.63 15.42 o -5 8 1 49.46 47.43 14.61 o -4 8 1 45.29 44.75 18.29 o -3 8 1 435.32 467.56 27.27 o -2 8 1 682.45 647.99 30.55 o -1 8 1 146.51 153.86 26.52 o 0 8 1 311.82 313.11 27.88 o 1 8 1 123.48 104.18 25.24 o 2 8 1 3.85 28.16 9.06 o 3 8 1 174.76 212.93 35.69 o 4 8 1 1515.45 1594.67 30.73 o 5 8 1 4837.42 4692.64 68.87 o 6 8 1 149.08 122.81 24.93 o 7 8 1 749.57 703.60 43.52 o 8 8 1 248.78 223.44 24.39 o 9 8 1 158.96 117.03 41.88 o 10 8 1 228.49 300.50 42.98 o 11 8 1 25.30 36.03 33.80 o 12 8 1 16.24 6.42 24.05 o 13 8 1 80.42 103.25 42.47 o -13 9 1 722.12 648.49 72.99 o -12 9 1 75.56 48.20 20.83 o -11 9 1 1971.96 2073.00 78.62 o -10 9 1 262.16 187.40 68.87 o -9 9 1 3465.01 3648.78 90.04 o -8 9 1 619.76 616.35 32.71 o -7 9 1 1113.64 1104.41 75.23 o -6 9 1 224.37 240.78 32.85 o -5 9 1 4951.67 5233.06 98.89 o -4 9 1 0.05 42.95 14.88 o -3 9 1 2512.72 2421.17 69.71 o -2 9 1 166.11 178.02 34.23 o -1 9 1 1859.63 1921.53 78.23 o 0 9 1 0.30 15.33 16.96 o 1 9 1 2716.04 2577.31 69.42 o 2 9 1 940.98 940.12 23.30 o 3 9 1 1883.60 1901.86 57.93 o 4 9 1 23.12 6.33 7.64 o 5 9 1 2924.84 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