#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:19:16 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242798.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_2242798 _cell_angle_alpha 90.000 _cell_angle_beta 110.691 _cell_angle_gamma 90.000 _cell_length_a 22.3350 _cell_length_b 10.9454 _cell_length_c 18.7210 _exptl_crystal_F_000 1852.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file su5465Isup2.hkl _cod_data_source_block I _shelx_title ' SHELX IN SPACE GROUP C 2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 648.82 _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 2 0 0 43542.91 39499.89 740.11 o 4 0 0 1807.64 1142.64 91.96 o 6 0 0 9177.37 9499.98 259.12 o 8 0 0 25128.66 25121.13 539.90 o 10 0 0 24267.42 26311.79 819.56 o 12 0 0 2847.46 3095.57 250.31 o 14 0 0 103.88 141.32 156.94 o 16 0 0 4733.21 4805.88 265.44 o 18 0 0 2993.45 3525.54 409.15 o 20 0 0 1495.41 1625.38 392.12 o 22 0 0 1235.83 1735.97 439.98 o 1 1 0 7502.38 6680.54 79.88 o 3 1 0 1614.85 1744.97 40.01 o 5 1 0 694.74 865.32 67.36 o 7 1 0 4155.98 4184.55 102.00 o 9 1 0 448.14 435.90 90.67 o 11 1 0 442.11 374.20 96.16 o 13 1 0 952.89 961.91 98.58 o 15 1 0 1364.17 1308.71 142.70 o 17 1 0 2170.75 1858.97 130.33 o 19 1 0 93.29 296.51 163.89 o 21 1 0 0.76 15.36 222.26 o 23 1 0 220.79 47.35 245.56 o 25 1 0 72.09 693.05 354.76 o 0 2 0 33014.73 31174.16 427.69 o 2 2 0 17136.96 16621.40 146.42 o 4 2 0 343.03 273.24 42.68 o 6 2 0 8108.10 7728.86 108.35 o 8 2 0 63.97 71.39 65.95 o 10 2 0 165.79 360.34 86.57 o 12 2 0 2713.34 2660.29 107.07 o 14 2 0 3901.82 3932.38 178.75 o 16 2 0 289.04 289.23 148.63 o 18 2 0 1632.51 1544.99 179.35 o 20 2 0 38.38 207.20 219.69 o 22 2 0 51.52 0.00 242.39 o 24 2 0 778.75 732.07 279.22 o 1 3 0 4540.40 4004.12 88.96 o 3 3 0 27931.93 27414.48 243.64 o 5 3 0 12392.28 12131.78 130.53 o 7 3 0 7631.40 6998.64 119.69 o 9 3 0 24469.32 24320.51 282.73 o 11 3 0 14.77 0.00 80.87 o 13 3 0 6067.40 5680.91 192.63 o 15 3 0 6563.80 6655.47 290.33 o 17 3 0 7788.61 7386.01 415.94 o 19 3 0 241.34 103.43 253.05 o 21 3 0 49.52 155.25 238.74 o 23 3 0 572.78 824.16 278.31 o 0 4 0 2881.55 2770.13 121.74 o 2 4 0 11558.13 11535.23 187.42 o 4 4 0 9869.41 9821.66 127.39 o 6 4 0 1138.61 1085.76 76.31 o 8 4 0 2935.43 3194.44 105.55 o 10 4 0 645.58 738.08 101.46 o 12 4 0 1758.75 1767.06 136.64 o 14 4 0 526.11 642.50 135.40 o 16 4 0 48.56 160.16 145.63 o 18 4 0 1.09 0.00 241.69 o 20 4 0 164.19 0.00 199.31 o 22 4 0 6.06 788.57 275.61 o 24 4 0 179.86 7.27 331.29 o 1 5 0 13873.19 13731.25 196.06 o 3 5 0 236.02 10.23 65.62 o 5 5 0 277.90 235.17 65.37 o 7 5 0 235.69 96.82 72.22 o 9 5 0 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6390.97 327.29 o 6 8 0 476.87 192.98 85.68 o 8 8 0 811.47 830.47 133.74 o 10 8 0 1357.40 1485.46 217.52 o 12 8 0 153.37 290.97 180.22 o 14 8 0 956.16 650.44 261.50 o 16 8 0 782.84 636.98 233.61 o 18 8 0 1532.47 1934.21 341.96 o 20 8 0 8.15 543.28 396.77 o 1 9 0 2569.73 2627.09 175.18 o 3 9 0 909.19 788.90 132.48 o 5 9 0 18.15 225.93 124.96 o 7 9 0 58.82 137.43 170.47 o 9 9 0 704.93 817.68 230.11 o 11 9 0 1.95 0.00 232.83 o 13 9 0 146.32 216.80 223.06 o 15 9 0 26.98 197.48 290.12 o 17 9 0 239.91 649.28 310.39 o 0 10 0 45.92 4.14 236.24 o 2 10 0 4993.36 6005.94 512.80 o 4 10 0 4790.97 4047.85 686.61 o 6 10 0 242.35 63.52 269.98 o 8 10 0 2692.28 2112.80 318.83 o 10 10 0 62.39 30.91 307.09 o 12 10 0 423.93 438.44 271.42 o 14 10 0 389.64 851.09 358.59 o 16 10 0 1.74 0.00 420.48 o 1 11 0 1609.43 2143.21 317.32 o 3 11 0 108.95 21.80 621.34 o 5 11 0 897.40 785.50 290.69 o 7 11 0 4.43 72.03 261.68 o 9 11 0 1122.06 767.32 515.74 o 11 11 0 393.40 563.85 343.31 o 13 11 0 595.91 769.78 378.17 o 0 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160.78 256.75 o -22 2 1 470.47 400.19 237.93 o -20 2 1 1589.66 1496.28 233.01 o -18 2 1 51.75 81.09 161.74 o -16 2 1 501.73 404.86 146.93 o -14 2 1 2757.31 2727.49 155.84 o -12 2 1 27214.96 25892.24 383.62 o -10 2 1 661.78 514.61 86.89 o -8 2 1 7896.65 7785.56 122.20 o -6 2 1 3801.42 3615.94 72.55 o -4 2 1 28150.89 27554.78 229.99 o -2 2 1 2674.69 2759.02 62.73 o 0 2 1 6870.15 6339.14 79.38 o 2 2 1 6557.86 6358.51 85.27 o 4 2 1 3464.15 3425.71 73.79 o 6 2 1 1631.07 1729.35 62.71 o 8 2 1 3623.44 4177.57 114.21 o 10 2 1 5948.02 5604.99 158.96 o 12 2 1 2625.67 2750.05 245.84 o 14 2 1 2262.16 2354.45 162.31 o 16 2 1 1400.27 1347.99 283.64 o 18 2 1 1679.90 2024.05 194.40 o 20 2 1 135.25 901.14 242.60 o 22 2 1 85.41 0.00 303.36 o 24 2 1 1046.28 812.67 363.93 o -25 3 1 114.48 183.43 288.89 o -23 3 1 253.56 625.82 265.17 o -21 3 1 42.49 0.00 227.98 o -19 3 1 2496.41 2312.79 286.26 o -17 3 1 6.49 199.48 159.53 o -15 3 1 2.15 0.00 141.54 o -13 3 1 467.40 469.28 111.60 o -11 3 1 470.92 453.06 82.77 o -9 3 1 7.64 50.31 67.88 o -7 3 1 5146.08 5070.35 94.75 o -5 3 1 19245.17 18101.90 169.93 o -3 3 1 125512.04 124725.41 998.61 o -1 3 1 20071.20 19724.02 199.73 o 1 3 1 3240.11 3148.75 82.79 o 3 3 1 14441.85 14193.55 140.85 o 5 3 1 1696.57 1636.05 61.01 o 7 3 1 264.74 215.72 63.95 o 9 3 1 636.82 779.18 82.10 o 11 3 1 379.70 361.88 94.68 o 13 3 1 2993.34 3040.04 173.34 o 15 3 1 839.57 835.58 156.78 o 17 3 1 101.00 106.16 146.58 o 19 3 1 119.85 26.36 186.91 o 21 3 1 17.90 0.00 249.19 o 23 3 1 160.95 0.00 333.88 o -24 4 1 32.36 253.06 337.35 o -22 4 1 1028.57 1067.25 274.85 o -20 4 1 211.30 537.11 243.75 o -18 4 1 259.24 0.00 180.82 o -16 4 1 1653.80 1467.49 185.85 o -14 4 1 12982.40 13786.57 513.59 o -12 4 1 1687.60 1372.34 113.16 o -10 4 1 811.78 809.82 94.90 o -8 4 1 25989.61 26636.45 288.62 o -6 4 1 13431.70 13019.32 149.71 o -4 4 1 4069.57 3958.63 80.88 o -2 4 1 1874.79 2204.67 95.73 o 0 4 1 4659.40 4299.63 83.14 o 2 4 1 42.05 61.74 57.08 o 4 4 1 1833.35 1676.82 64.13 o 6 4 1 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