#------------------------------------------------------------------------------ #$Date: 2019-09-07 06:47:23 +0300 (Sat, 07 Sep 2019) $ #$Revision: 218064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021762.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_2021762 _cell_angle_alpha 90.000 _cell_angle_beta 90.133 _cell_angle_gamma 90.000 _cell_length_a 20.3700 _cell_length_b 15.0076 _cell_length_c 19.5451 _exptl_crystal_F_000 3384.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file yf3187exp_3309sup4.hkl _cod_data_source_block exp_3309 _shelx_title ' CF solution in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 811.99 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 411938.88 355119.66 1362.05 o 4 0 0 903.17 1231.41 80.79 o 6 0 0 50936.68 70358.06 679.10 o 8 0 0 100728.71 112867.55 961.95 o 10 0 0 47543.64 49211.91 1160.32 o 12 0 0 29316.71 35251.15 1082.93 o 14 0 0 4684.44 5736.54 479.78 o 16 0 0 3166.22 4168.14 305.74 o 18 0 0 288.81 357.38 109.11 o 20 0 0 8.77 -12.56 86.19 o 22 0 0 241.14 215.85 76.64 o 24 0 0 27.92 -32.18 44.34 o 1 1 0 3785.24 4910.17 102.73 o 3 1 0 18823.71 21594.00 200.23 o 5 1 0 4121.06 5593.15 147.17 o 7 1 0 5307.18 7163.51 125.80 o 9 1 0 2205.12 2490.89 119.52 o 11 1 0 10203.46 12628.23 443.82 o 13 1 0 1203.45 2171.00 209.59 o 15 1 0 77.85 165.10 100.58 o 17 1 0 466.63 477.35 71.51 o 19 1 0 282.39 204.99 148.77 o 21 1 0 353.29 383.27 119.89 o 23 1 0 1.15 7.59 33.11 o 0 2 0 212362.66 195591.41 1618.60 o 2 2 0 180737.63 181994.55 472.04 o 4 2 0 906.82 785.90 44.12 o 6 2 0 71624.28 76353.94 2054.92 o 8 2 0 63151.73 65368.32 1423.78 o 10 2 0 11714.22 13020.99 346.21 o 12 2 0 3525.99 3714.07 338.92 o 14 2 0 204.59 287.01 99.31 o 16 2 0 25.06 67.65 43.39 o 18 2 0 6.41 97.12 47.93 o 20 2 0 20.95 -29.46 55.63 o 22 2 0 97.50 88.04 64.20 o 24 2 0 163.71 128.30 42.54 o 1 3 0 100372.68 107983.98 1191.01 o 3 3 0 31442.41 34104.62 203.44 o 5 3 0 108707.75 113145.29 2681.48 o 7 3 0 95755.50 98896.55 2128.76 o 9 3 0 54793.55 57672.38 1190.70 o 11 3 0 15391.82 19098.36 451.98 o 13 3 0 360.42 603.97 125.22 o 15 3 0 1661.00 1727.52 201.05 o 17 3 0 2549.91 2588.49 556.01 o 19 3 0 1692.55 1523.93 535.47 o 21 3 0 1163.29 1419.65 170.88 o 23 3 0 128.41 138.92 57.09 o 0 4 0 61606.12 56913.88 302.87 o 2 4 0 8574.54 6699.35 71.67 o 4 4 0 41481.45 36534.05 232.52 o 6 4 0 760.73 826.61 42.81 o 8 4 0 17551.81 17093.04 603.80 o 10 4 0 11790.62 13666.36 517.07 o 12 4 0 357.74 203.31 65.57 o 14 4 0 8315.96 10098.81 453.15 o 16 4 0 2387.57 2688.52 192.42 o 18 4 0 8.76 70.96 53.54 o 20 4 0 140.18 105.03 68.66 o 22 4 0 321.58 359.36 83.49 o 1 5 0 13040.88 11815.38 127.69 o 3 5 0 3987.82 4175.13 55.31 o 5 5 0 51263.05 47792.98 336.24 o 7 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1002.78 793.60 81.84 o 2 8 0 54.47 76.94 25.67 o 4 8 0 32408.46 32492.18 343.51 o 6 8 0 20609.13 20598.41 345.36 o 8 8 0 75.69 51.42 48.49 o 10 8 0 844.20 500.96 88.72 o 12 8 0 7261.94 7369.69 225.36 o 14 8 0 9922.80 10662.09 272.52 o 16 8 0 5156.37 5735.07 340.37 o 18 8 0 2092.43 2410.22 205.12 o 20 8 0 7.05 -12.70 37.78 o 1 9 0 7808.29 8708.76 197.91 o 3 9 0 35455.80 35106.25 604.19 o 5 9 0 69766.77 65466.29 719.76 o 7 9 0 7748.68 6927.29 371.04 o 9 9 0 1163.70 1113.02 126.02 o 11 9 0 4675.42 4890.95 158.50 o 13 9 0 3628.64 3842.19 167.12 o 15 9 0 1010.25 999.93 103.64 o 17 9 0 79.50 90.45 71.00 o 19 9 0 227.86 193.47 57.38 o 21 9 0 298.30 257.46 40.55 o 0 10 0 426.18 329.24 64.21 o 2 10 0 3976.59 3462.30 163.32 o 4 10 0 348.97 217.62 45.51 o 6 10 0 5936.26 5840.85 246.68 o 8 10 0 4091.30 4273.42 161.79 o 10 10 0 1451.56 1308.32 90.43 o 12 10 0 29.94 6.92 33.69 o 14 10 0 360.50 479.02 74.67 o 16 10 0 612.90 621.12 122.87 o 18 10 0 30.29 72.93 55.17 o 20 10 0 18.98 28.48 26.46 o 1 11 0 3932.98 3993.37 234.17 o 3 11 0 39354.65 40549.10 537.84 o 5 11 0 21423.59 20070.56 407.96 o 7 11 0 12419.67 12062.05 300.66 o 9 11 0 1191.04 1179.50 85.78 o 11 11 0 23.44 2.38 34.88 o 13 11 0 23.43 -45.80 45.80 o 15 11 0 133.39 19.09 44.58 o 17 11 0 209.35 202.26 49.89 o 19 11 0 55.17 96.38 29.83 o 0 12 0 49116.08 45036.95 868.75 o 2 12 0 13657.61 12349.61 249.87 o 4 12 0 345.41 264.58 48.63 o 6 12 0 5006.35 5183.76 187.25 o 8 12 0 5264.77 5572.43 201.96 o 10 12 0 8512.04 8415.86 261.95 o 12 12 0 1855.20 1891.64 111.32 o 14 12 0 24.75 -19.03 45.04 o 16 12 0 8.03 -40.68 46.38 o 18 12 0 1.08 -2.77 25.93 o 1 13 0 205.87 183.66 50.93 o 3 13 0 1530.89 1552.60 102.82 o 5 13 0 11065.41 11696.63 315.90 o 7 13 0 4226.04 4659.12 227.55 o 9 13 0 2216.34 2251.61 137.77 o 11 13 0 2493.02 1998.24 125.94 o 13 13 0 435.87 442.82 76.07 o 15 13 0 22.45 42.66 45.28 o 0 14 0 8025.50 8698.04 570.57 o 2 14 0 7304.64 6501.18 288.13 o 4 14 0 3309.57 2881.94 177.84 o 6 14 0 166.71 96.27 50.04 o 8 14 0 2431.76 2268.93 135.90 o 10 14 0 1771.11 2160.53 126.70 o 12 14 0 750.87 669.33 89.31 o 14 14 0 593.40 526.51 90.63 o 1 15 0 733.41 754.92 125.30 o 3 15 0 2906.83 3073.85 254.32 o 5 15 0 1606.55 1404.94 141.21 o 7 15 0 776.88 912.73 85.78 o 9 15 0 1890.43 1533.13 103.35 o 11 15 0 1076.10 1066.11 105.71 o 13 15 0 201.76 156.31 34.10 o 0 16 0 743.44 595.75 148.18 o 2 16 0 311.34 341.77 67.20 o 4 16 0 7.31 -54.46 54.46 o 6 16 0 76.64 84.12 41.68 o 8 16 0 7.21 15.60 38.73 o 10 16 0 61.32 11.43 37.62 o 1 17 0 372.11 253.57 56.44 o 3 17 0 2116.13 2167.71 179.48 o 5 17 0 996.68 881.34 119.56 o 7 17 0 169.28 149.34 54.99 o -23 1 1 84.08 78.54 42.79 o -21 1 1 82.88 142.16 59.58 o -19 1 1 905.53 1025.02 136.24 o -17 1 1 3498.03 4286.41 635.04 o -15 1 1 4451.59 5262.31 342.88 o -13 1 1 4552.16 5461.56 326.40 o -11 1 1 220.23 158.19 79.53 o -9 1 1 8140.76 8338.15 188.10 o -7 1 1 73366.05 82741.02 1956.41 o -5 1 1 202863.92 182593.47 5029.92 o -3 1 1 18275.04 15416.97 503.74 o -1 1 1 80492.83 82764.40 535.64 o 1 1 1 336451.94 312415.25 3339.66 o 3 1 1 172541.34 153878.33 639.03 o 5 1 1 227070.64 204598.75 743.71 o 7 1 1 2979.86 2050.04 122.49 o 9 1 1 56830.95 59508.71 662.91 o 11 1 1 37662.63 41371.63 766.93 o 13 1 1 19889.96 23914.47 649.25 o 15 1 1 6858.85 9363.33 442.70 o 17 1 1 696.08 701.70 152.03 o 19 1 1 1091.83 23.55 301.39 o 21 1 1 397.31 212.46 226.66 o 23 1 1 144.42 176.00 62.88 o -24 2 1 31.09 13.81 31.76 o -22 2 1 37.09 83.71 48.32 o -20 2 1 1608.48 1984.80 142.74 o -18 2 1 1837.79 2263.49 337.90 o -16 2 1 6151.43 6962.99 888.69 o -14 2 1 5173.67 5493.00 340.73 o -12 2 1 35.41 137.07 82.26 o -10 2 1 10562.31 9724.36 483.17 o -8 2 1 31981.41 35363.30 742.46 o -6 2 1 63965.30 62152.98 2126.68 o -4 2 1 55586.36 70666.61 909.04 o -2 2 1 10882.45 11685.52 269.41 o 0 2 1 32625.60 24375.16 371.85 o 2 2 1 18343.14 17787.46 264.35 o 4 2 1 223.16 619.20 46.91 o 6 2 1 29517.71 31619.47 344.00 o 8 2 1 4793.17 5449.19 152.25 o 10 2 1 8429.98 9137.50 282.82 o 12 2 1 3823.51 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