#------------------------------------------------------------------------------ #$Date: 2017-08-26 09:12:35 +0300 (Sat, 26 Aug 2017) $ #$Revision: 199968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242294.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_2242294 _cell_angle_alpha 90.000 _cell_angle_beta 95.916 _cell_angle_gamma 90.000 _cell_length_a 6.8571 _cell_length_b 4.7724 _cell_length_c 32.0010 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hg5493Isup2.hkl _cod_data_source_block I _shelx_title ' JK796 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.81 _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 0 296.88 294.09 10.83 o 2 0 0 2015.91 2135.54 62.03 o 3 0 0 3663.22 3645.21 90.05 o 4 0 0 463.76 487.83 15.41 o 5 0 0 3623.97 3602.91 119.71 o 6 0 0 1285.85 1330.21 50.84 o 7 0 0 11.49 29.25 29.19 o 8 0 0 459.46 536.52 49.59 o 1 1 0 847.37 866.09 35.36 o 2 1 0 690.77 726.70 16.14 o 3 1 0 519.27 573.58 15.20 o 4 1 0 302.24 305.60 13.24 o 5 1 0 121.94 122.00 11.28 o 6 1 0 616.61 632.26 24.03 o 7 1 0 7.30 6.85 7.75 o 0 2 0 89.34 88.42 8.54 o 1 2 0 1901.26 1825.38 39.96 o 2 2 0 1441.79 1486.16 30.12 o 3 2 0 147.11 129.18 7.14 o 4 2 0 2209.37 2233.20 48.97 o 5 2 0 261.47 246.64 11.78 o 6 2 0 791.38 840.94 35.23 o 7 2 0 286.12 286.97 39.85 o 1 3 0 248.95 262.83 11.11 o 2 3 0 11.75 18.61 6.56 o 3 3 0 51.83 67.59 10.27 o 4 3 0 152.43 161.14 9.95 o 5 3 0 72.03 50.92 6.94 o 6 3 0 30.43 21.11 9.19 o 0 4 0 1593.21 1595.88 100.60 o 1 4 0 201.70 209.49 17.97 o 2 4 0 44.29 67.54 13.71 o 3 4 0 50.66 39.19 16.36 o 4 4 0 323.58 336.15 26.74 o 5 4 0 699.57 768.66 46.40 o 1 5 0 170.54 250.52 33.85 o 2 5 0 298.37 291.15 31.02 o 3 5 0 119.47 162.04 33.06 o -8 1 1 26.77 54.26 11.36 o -7 1 1 117.31 124.90 9.59 o -6 1 1 1541.01 1542.22 46.39 o -5 1 1 257.58 263.85 15.27 o -4 1 1 633.39 575.16 19.08 o -3 1 1 1009.54 1034.79 23.94 o -2 1 1 2168.56 2233.00 42.77 o -1 1 1 4817.81 5026.46 78.33 o 0 1 1 3580.34 3467.60 155.01 o 1 1 1 821.43 871.85 28.90 o 2 1 1 856.74 788.61 17.28 o 3 1 1 303.99 291.86 9.83 o 4 1 1 1279.74 1249.85 34.75 o 5 1 1 178.27 161.12 16.78 o 6 1 1 67.18 77.44 8.37 o 7 1 1 43.26 44.53 7.29 o -7 2 1 7.07 7.01 8.24 o -6 2 1 8.99 10.38 5.78 o -5 2 1 206.31 187.97 12.29 o -4 2 1 15.85 17.09 4.09 o -3 2 1 243.25 213.16 8.91 o -2 2 1 773.53 816.78 18.17 o -1 2 1 273.63 257.73 17.08 o 0 2 1 0.37 3.54 3.03 o 1 2 1 204.60 203.25 15.46 o 2 2 1 264.00 263.12 8.19 o 3 2 1 1067.92 1105.84 26.34 o 4 2 1 14.23 18.91 4.31 o 5 2 1 107.73 87.38 7.50 o 6 2 1 91.10 108.03 10.99 o 7 2 1 56.94 55.56 8.59 o -6 3 1 28.43 24.06 8.73 o -5 3 1 241.67 259.37 13.15 o -4 3 1 527.42 505.02 18.13 o -3 3 1 417.72 412.33 19.25 o -2 3 1 1672.98 1571.34 46.57 o -1 3 1 645.37 640.24 19.28 o 0 3 1 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2 3854.27 3858.15 95.58 o 4 0 2 366.32 370.02 16.28 o 5 0 2 124.83 158.78 14.47 o 6 0 2 416.22 462.06 25.13 o 7 0 2 541.87 581.72 29.14 o 8 0 2 296.21 362.04 36.51 o -8 1 2 214.14 232.00 15.40 o -7 1 2 82.41 96.13 8.46 o -6 1 2 20.44 18.55 7.24 o -5 1 2 958.98 906.19 39.91 o -4 1 2 4.55 2.17 3.46 o -3 1 2 2159.96 2251.84 44.09 o -2 1 2 1961.49 2046.72 39.38 o -1 1 2 4875.45 5043.17 78.61 o 0 1 2 18.88 15.19 3.27 o 1 1 2 2370.03 2492.32 39.68 o 2 1 2 1931.82 1908.44 37.14 o 3 1 2 1551.66 1645.04 35.77 o 4 1 2 270.93 235.12 10.70 o 5 1 2 348.14 347.83 14.81 o 6 1 2 153.21 166.25 11.92 o 7 1 2 183.75 208.68 17.44 o -7 2 2 38.40 36.93 10.13 o -6 2 2 444.71 503.08 29.23 o -5 2 2 122.98 100.96 7.72 o -4 2 2 322.89 326.69 12.69 o -3 2 2 1376.32 1250.32 28.95 o -2 2 2 242.27 228.91 22.20 o -1 2 2 1356.74 1334.30 32.28 o 0 2 2 182.98 183.90 9.98 o 1 2 2 42.28 44.41 4.85 o 2 2 2 2132.94 2148.67 41.88 o 3 2 2 637.09 677.63 18.17 o 4 2 2 794.41 795.58 21.58 o 5 2 2 52.51 42.75 6.34 o 6 2 2 137.91 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517.10 25.27 o 4 3 3 53.28 43.45 9.00 o 5 3 3 35.09 31.67 7.52 o 6 3 3 777.45 804.99 69.39 o -5 4 3 126.05 143.52 20.79 o -4 4 3 94.64 98.49 17.30 o -3 4 3 11.40 15.41 11.46 o -2 4 3 912.61 861.29 41.27 o -1 4 3 536.87 493.49 27.12 o 0 4 3 57.61 66.70 11.50 o 1 4 3 486.25 507.58 34.13 o 2 4 3 601.15 550.88 31.29 o 3 4 3 229.20 298.93 33.49 o 4 4 3 537.27 564.57 51.31 o 5 4 3 221.21 299.44 33.93 o -3 5 3 709.30 650.29 55.89 o -2 5 3 24.92 29.98 15.81 o -1 5 3 254.22 239.62 30.85 o 0 5 3 402.57 494.13 51.83 o 1 5 3 30.20 5.62 11.12 o 2 5 3 377.06 495.42 67.07 o 3 5 3 131.89 125.23 24.17 o -8 0 4 5.68 15.26 11.73 o -7 0 4 12.84 19.32 19.30 o -6 0 4 65.70 62.93 7.33 o -5 0 4 31.48 30.45 4.17 o -4 0 4 591.77 537.91 17.31 o -3 0 4 526.26 483.19 26.65 o -2 0 4 922.17 970.30 42.62 o -1 0 4 431.24 359.12 17.76 o 0 0 4 878.54 841.67 20.59 o 1 0 4 652.01 640.49 12.79 o 2 0 4 904.29 987.90 35.90 o 3 0 4 1240.97 1415.74 35.47 o 4 0 4 647.45 856.23 51.57 o 5 0 4 1165.93 1189.63 45.73 o 6 0 4 1247.26 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260.11 303.34 26.40 o -4 4 5 147.14 164.28 17.30 o -3 4 5 1069.21 1031.49 49.45 o -2 4 5 661.91 639.95 35.04 o -1 4 5 489.90 483.26 34.04 o 0 4 5 123.68 134.68 19.23 o 1 4 5 430.81 475.04 30.45 o 2 4 5 892.06 781.54 41.69 o 3 4 5 106.93 137.07 19.08 o 4 4 5 144.20 135.49 28.51 o 5 4 5 225.24 222.18 30.21 o -3 5 5 2.52 22.80 17.18 o -2 5 5 48.37 109.02 39.15 o -1 5 5 467.52 576.11 48.48 o 0 5 5 134.30 135.34 18.42 o 1 5 5 438.04 533.51 44.63 o 2 5 5 63.09 84.91 33.46 o 3 5 5 8.79 3.49 14.65 o -8 0 6 4.96 4.61 10.14 o -7 0 6 751.54 808.60 75.93 o -6 0 6 1270.23 1282.02 62.97 o -5 0 6 202.20 197.64 16.54 o -4 0 6 392.99 404.53 13.30 o -3 0 6 1528.78 1677.83 56.84 o -2 0 6 4148.84 4134.39 130.43 o -1 0 6 4492.81 4339.62 181.82 o 0 0 6 1325.57 1390.94 33.74 o 1 0 6 1168.63 1167.06 22.01 o 2 0 6 2337.21 2520.87 47.09 o 3 0 6 1432.46 1515.12 44.36 o 4 0 6 831.71 1037.34 39.26 o 5 0 6 108.20 130.50 14.73 o 6 0 6 390.68 406.79 24.36 o 7 0 6 38.54 39.45 9.59 o -8 1 6 126.18 144.88 11.82 o -7 1 6 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