#------------------------------------------------------------------------------ #$Date: 2019-11-13 07:41:47 +0200 (Wed, 13 Nov 2019) $ #$Revision: 227696 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/31/2243198.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_2243198 _cell_angle_alpha 90.000 _cell_angle_beta 115.348 _cell_angle_gamma 90.000 _cell_length_a 22.8693 _cell_length_b 8.3212 _cell_length_c 12.5627 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8092 _cod_data_source_file lh5934Isup2.hkl _cod_data_source_block I _shelx_title ' 5308 in C2c No9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.83 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-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 4 0 0 8587.24 8395.15 159.17 o 6 0 0 1944.02 1943.39 113.76 o 8 0 0 1479.98 1624.73 122.67 o 10 0 0 3088.38 3032.72 223.05 o 12 0 0 828.77 866.97 163.65 o 14 0 0 14742.91 14124.93 432.84 o 16 0 0 3566.19 3462.96 287.62 o 18 0 0 3879.40 4294.83 430.78 o 20 0 0 896.72 638.18 212.77 o 22 0 0 6198.77 6533.83 481.05 o 24 0 0 282.64 479.03 311.16 o 1 1 0 9909.67 10590.70 227.03 o 3 1 0 1863.09 2149.85 58.32 o 5 1 0 481.74 585.27 60.07 o 7 1 0 32542.02 31763.67 283.75 o 9 1 0 1716.41 2047.43 111.33 o 11 1 0 4082.18 4233.36 172.12 o 13 1 0 5366.17 5382.54 196.96 o 15 1 0 16261.84 15809.26 333.76 o 17 1 0 10330.15 10357.77 286.84 o 19 1 0 4700.95 4409.02 228.63 o 21 1 0 5359.05 5418.35 236.33 o 23 1 0 318.98 811.33 135.26 o 25 1 0 148.17 594.99 136.10 o 0 2 0 33927.40 39657.96 772.40 o 2 2 0 13218.29 13156.49 148.26 o 4 2 0 17975.66 17866.46 159.72 o 6 2 0 1070.59 1346.21 66.27 o 8 2 0 384.71 374.16 71.65 o 10 2 0 4650.35 4328.28 136.09 o 12 2 0 4551.46 4256.66 172.24 o 14 2 0 2773.17 2896.99 168.01 o 16 2 0 1494.67 1628.20 148.09 o 18 2 0 7.90 157.03 103.71 o 20 2 0 928.26 1210.24 134.60 o 22 2 0 5.11 221.23 139.53 o 24 2 0 1125.92 1269.45 306.77 o 1 3 0 7738.91 8601.63 249.07 o 3 3 0 2490.81 2423.55 93.01 o 5 3 0 16390.26 16729.80 143.92 o 7 3 0 14486.62 14368.67 362.84 o 9 3 0 25937.40 25771.77 287.48 o 11 3 0 27359.23 26133.88 313.11 o 13 3 0 5392.50 5538.70 183.72 o 15 3 0 699.88 949.42 122.74 o 17 3 0 370.45 372.72 110.20 o 19 3 0 834.31 692.76 180.91 o 21 3 0 27.36 197.10 133.57 o 23 3 0 474.43 557.49 161.57 o 0 4 0 3679.19 4133.00 332.73 o 2 4 0 670.33 716.73 65.46 o 4 4 0 6976.87 6702.26 115.15 o 6 4 0 19560.60 18966.76 363.31 o 8 4 0 3087.50 2864.11 93.02 o 10 4 0 16168.19 15341.32 225.54 o 12 4 0 9166.00 8023.73 162.68 o 14 4 0 394.09 329.54 102.91 o 16 4 0 45.84 28.52 145.67 o 18 4 0 1137.85 1264.62 191.63 o 20 4 0 16.76 324.86 135.02 o 22 4 0 927.81 1132.85 172.71 o 1 5 0 22.97 137.23 130.64 o 3 5 0 1510.06 1814.81 76.90 o 5 5 0 1598.77 2083.38 100.66 o 7 5 0 16407.07 16193.95 250.33 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3354.27 209.54 o 14 8 0 221.16 479.13 109.41 o 1 9 0 1243.68 1637.52 116.05 o 3 9 0 5430.32 5283.67 183.24 o 5 9 0 232.28 818.16 109.83 o 7 9 0 678.00 1116.00 129.84 o 9 9 0 780.12 1161.74 117.11 o 11 9 0 1788.02 1825.22 150.60 o 2 10 0 144.45 600.24 98.29 o 4 10 0 981.18 1167.67 103.58 o -25 1 1 905.44 962.75 164.82 o -23 1 1 214.84 522.52 107.92 o -21 1 1 1866.23 1976.09 163.47 o -19 1 1 1224.04 1011.21 152.03 o -17 1 1 1196.74 1289.70 150.10 o -15 1 1 2299.92 2587.08 172.61 o -13 1 1 3941.07 4066.52 194.07 o -11 1 1 3820.80 4257.74 184.68 o -9 1 1 1384.30 1620.54 94.82 o -7 1 1 816.88 779.83 65.91 o -5 1 1 18792.62 19260.44 169.92 o -3 1 1 21265.21 21520.65 161.60 o -1 1 1 7278.28 7550.63 103.22 o 1 1 1 7322.19 7034.60 77.37 o 3 1 1 8016.17 8322.13 107.31 o 5 1 1 9009.65 8750.02 124.66 o 7 1 1 98.15 201.44 71.71 o 9 1 1 12500.55 12391.06 237.24 o 11 1 1 2264.06 2539.49 163.28 o 13 1 1 228.41 211.14 108.65 o 15 1 1 3025.89 2891.20 186.28 o 17 1 1 2037.78 2187.19 178.90 o 19 1 1 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5908.35 6239.44 145.63 o -2 4 1 1131.02 1523.99 87.04 o 0 4 1 1479.68 1850.78 89.70 o 2 4 1 4707.43 4839.49 138.43 o 4 4 1 130.44 230.78 61.65 o 6 4 1 17578.01 17757.26 486.70 o 8 4 1 952.39 1229.04 78.09 o 10 4 1 28.99 175.29 46.63 o 12 4 1 1.72 18.54 77.79 o 14 4 1 2961.77 2855.73 268.93 o 16 4 1 68.11 289.09 147.70 o 18 4 1 45.51 311.25 141.62 o 20 4 1 11.81 290.54 129.77 o 22 4 1 1160.15 1328.48 177.78 o -23 5 1 4090.36 3329.89 289.10 o -21 5 1 1445.04 1769.84 200.74 o -19 5 1 34.88 364.26 137.66 o -17 5 1 2382.60 2570.91 328.01 o -15 5 1 7193.03 6780.04 295.64 o -13 5 1 1083.37 1346.29 181.12 o -11 5 1 279.39 607.22 65.42 o -9 5 1 11892.63 11935.16 252.16 o -7 5 1 15766.98 14787.34 218.64 o -5 5 1 996.23 1481.31 81.86 o -3 5 1 5112.60 5095.17 136.05 o -1 5 1 15503.54 15613.77 225.31 o 1 5 1 1298.62 1324.82 89.29 o 3 5 1 69.08 99.75 71.78 o 5 5 1 3095.88 3015.99 108.48 o 7 5 1 7742.13 7547.51 186.83 o 9 5 1 238.23 649.12 65.79 o 11 5 1 4063.33 4094.57 252.64 o 13 5 1 4533.29 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135.83 141.50 o 10 0 2 4381.93 5143.72 268.19 o 12 0 2 492.60 365.64 165.22 o 14 0 2 111.45 191.57 179.64 o 16 0 2 156.34 50.76 216.80 o 18 0 2 15510.30 14694.58 501.04 o 20 0 2 8586.58 8212.69 387.81 o 22 0 2 4313.53 3791.49 319.41 o -25 1 2 1641.07 1492.97 178.50 o -23 1 2 911.23 1051.16 127.47 o -21 1 2 327.57 715.25 123.00 o -19 1 2 73.55 184.51 109.84 o -17 1 2 20095.91 19186.98 352.16 o -15 1 2 10611.61 9398.29 234.97 o -13 1 2 3921.15 4196.53 175.89 o -11 1 2 13281.11 12480.02 211.03 o -9 1 2 1069.23 1037.92 82.67 o -7 1 2 37849.67 39352.87 302.62 o -5 1 2 64599.85 69231.88 446.40 o -3 1 2 1881.02 2354.15 65.08 o -1 1 2 25891.04 26319.26 193.64 o 1 1 2 21405.03 21824.17 186.93 o 3 1 2 16618.22 15757.64 162.75 o 5 1 2 24179.24 23322.17 236.98 o 7 1 2 21413.26 21799.50 307.51 o 9 1 2 1963.05 2046.32 151.55 o 11 1 2 6138.14 6348.87 210.99 o 13 1 2 1686.63 1651.56 163.63 o 15 1 2 524.49 678.82 153.17 o 17 1 2 2058.31 1922.56 175.60 o 19 1 2 6496.68 6551.04 253.22 o 21 1 2 2212.04 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