#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:25:07 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213115 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242817.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_2242817 _cell_angle_alpha 90.000 _cell_angle_beta 105.155 _cell_angle_gamma 90.000 _cell_length_a 9.6417 _cell_length_b 13.6040 _cell_length_c 12.1740 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7673 _cod_data_source_file wm5479Isup2.hkl _cod_data_source_block I _shelx_title ' m22cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3940.27 4550.88 201.39 o 4 0 0 25577.54 26788.77 946.65 o 6 0 0 1288.13 1281.83 48.82 o 8 0 0 1596.82 1542.87 84.46 o 10 0 0 1007.52 993.30 59.66 o 12 0 0 1524.18 1472.49 85.80 o 1 1 0 2080.75 2120.40 62.95 o 2 1 0 44.30 48.13 2.56 o 3 1 0 42628.58 45859.94 1429.03 o 4 1 0 9411.67 9957.51 315.72 o 5 1 0 978.87 1166.20 32.89 o 6 1 0 7200.82 6772.30 169.97 o 7 1 0 25.05 17.97 2.68 o 8 1 0 2313.44 2250.52 68.72 o 9 1 0 280.94 297.81 17.04 o 10 1 0 1658.68 1507.36 63.34 o 11 1 0 779.86 753.55 34.59 o 12 1 0 76.79 87.82 28.82 o 0 2 0 6974.78 6880.01 208.18 o 1 2 0 10892.64 12163.50 301.57 o 2 2 0 27201.53 30122.25 923.70 o 3 2 0 10333.66 10895.57 588.52 o 4 2 0 188.05 188.88 7.60 o 5 2 0 9051.81 9247.16 446.40 o 6 2 0 122.79 123.04 7.07 o 7 2 0 10131.61 9882.66 460.38 o 8 2 0 220.81 209.12 10.69 o 9 2 0 5392.65 5126.64 288.19 o 10 2 0 282.30 252.26 16.78 o 11 2 0 285.58 296.21 18.89 o 12 2 0 0.61 -5.36 7.37 o 1 3 0 30046.58 32460.76 755.72 o 2 3 0 193.52 200.08 7.09 o 3 3 0 3966.66 3962.80 133.71 o 4 3 0 3692.18 4064.10 208.09 o 5 3 0 4523.38 4837.80 241.52 o 6 3 0 5408.03 5563.39 327.03 o 7 3 0 870.64 914.65 39.92 o 8 3 0 341.50 366.04 17.41 o 9 3 0 307.69 344.24 32.81 o 10 3 0 763.29 773.21 83.79 o 11 3 0 1036.69 1053.02 92.47 o 0 4 0 21509.39 20154.27 611.81 o 1 4 0 1297.47 1448.06 33.12 o 2 4 0 22806.31 24323.14 822.15 o 3 4 0 142.15 119.54 5.39 o 4 4 0 2221.11 2139.45 86.24 o 5 4 0 2259.48 2478.50 146.27 o 6 4 0 260.55 280.80 16.26 o 7 4 0 1211.77 1201.31 88.56 o 8 4 0 230.48 249.58 12.20 o 9 4 0 417.41 415.56 62.34 o 10 4 0 2164.52 2181.41 270.76 o 11 4 0 155.20 142.10 19.44 o 1 5 0 1318.94 1200.78 51.39 o 2 5 0 2000.48 1916.49 45.61 o 3 5 0 2811.13 3014.07 88.10 o 4 5 0 8008.13 8251.22 345.77 o 5 5 0 551.46 558.64 23.93 o 6 5 0 8260.41 8689.45 515.77 o 7 5 0 13.42 11.72 3.34 o 8 5 0 2941.88 3165.68 258.87 o 9 5 0 187.40 193.99 14.67 o 10 5 0 1551.69 1463.11 84.46 o 11 5 0 117.20 118.64 18.77 o 0 6 0 5583.73 5865.17 179.50 o 1 6 0 3969.16 3824.38 195.44 o 2 6 0 4714.30 4615.70 182.55 o 3 6 0 6635.32 6733.22 389.67 o 4 6 0 851.92 819.11 36.16 o 5 6 0 3366.14 3521.70 196.74 o 6 6 0 30.65 22.12 6.03 o 7 6 0 7206.32 7688.95 528.08 o 8 6 0 338.08 359.54 18.07 o 9 6 0 1062.36 1095.16 108.55 o 10 6 0 339.40 270.80 26.14 o 11 6 0 340.64 342.45 32.84 o 1 7 0 13022.98 12169.92 393.09 o 2 7 0 49.53 56.34 5.03 o 3 7 0 9317.49 9023.29 683.07 o 4 7 0 1103.10 1203.79 78.97 o 5 7 0 883.56 966.86 66.87 o 6 7 0 1295.88 1354.04 106.60 o 7 7 0 91.82 111.55 10.66 o 8 7 0 21.63 24.18 6.11 o 9 7 0 462.41 461.70 40.22 o 10 7 0 165.33 157.52 20.78 o 0 8 0 5144.10 5086.38 146.79 o 1 8 0 1169.53 1265.97 28.72 o 2 8 0 9022.75 8305.48 484.59 o 3 8 0 226.51 235.23 18.38 o 4 8 0 622.16 631.72 45.10 o 5 8 0 5076.97 4830.03 641.74 o 6 8 0 1284.75 1327.20 231.59 o 7 8 0 1407.65 1405.26 193.04 o 8 8 0 376.88 384.74 49.90 o 9 8 0 467.34 472.10 62.67 o 10 8 0 494.22 465.78 38.21 o 1 9 0 46.04 67.70 6.30 o 2 9 0 2627.68 2402.38 126.70 o 3 9 0 258.33 234.58 21.18 o 4 9 0 9222.16 8448.78 1217.78 o 5 9 0 244.98 232.85 33.85 o 6 9 0 4169.28 3986.75 666.54 o 7 9 0 23.76 11.70 5.63 o 8 9 0 4842.79 4715.23 906.13 o 9 9 0 96.80 75.42 9.48 o 10 9 0 865.52 755.35 54.29 o 0 10 0 6866.14 7327.02 371.98 o 1 10 0 825.53 857.80 21.07 o 2 10 0 2010.56 1947.17 65.26 o 3 10 0 1084.32 957.54 80.19 o 4 10 0 2648.66 2430.86 396.11 o 5 10 0 3251.78 2959.23 542.90 o 6 10 0 7.97 14.41 5.69 o 7 10 0 1541.06 1536.20 324.05 o 8 10 0 185.01 183.54 50.27 o 9 10 0 428.74 451.31 105.24 o 1 11 0 9831.33 10197.56 294.41 o 2 11 0 185.60 177.54 17.68 o 3 11 0 3771.09 3529.41 282.31 o 4 11 0 3.21 10.72 6.70 o 5 11 0 1713.03 1669.90 347.18 o 6 11 0 494.33 444.32 91.16 o 7 11 0 3.03 4.13 5.80 o 8 11 0 4.52 -0.16 5.80 o 9 11 0 289.09 229.66 70.72 o 0 12 0 4254.64 4501.20 229.91 o 1 12 0 59.17 50.68 7.05 o 2 12 0 349.25 365.59 16.51 o 3 12 0 2653.46 2511.90 153.37 o 4 12 0 1672.31 1727.55 223.84 o 5 12 0 2000.45 1912.17 285.17 o 6 12 0 0.50 -4.08 5.15 o 7 12 0 1944.31 1816.35 508.01 o 8 12 0 50.28 27.48 8.06 o 1 13 0 472.09 481.70 23.46 o 2 13 0 1253.07 1256.64 97.19 o 3 13 0 549.95 527.28 31.40 o 4 13 0 2525.92 2586.08 325.06 o 5 13 0 123.72 133.04 29.83 o 6 13 0 2550.87 2511.57 510.02 o 7 13 0 0.11 2.63 6.11 o 8 13 0 1188.77 1174.32 350.53 o 0 14 0 3167.28 3324.30 173.60 o 1 14 0 281.00 297.02 17.52 o 2 14 0 2205.77 2371.74 137.38 o 3 14 0 1.80 1.02 4.48 o 4 14 0 976.78 1219.79 69.71 o 5 14 0 833.17 841.59 130.71 o 6 14 0 101.68 130.99 41.89 o 7 14 0 142.93 156.53 51.28 o 1 15 0 2290.47 2402.50 105.54 o 2 15 0 180.34 170.56 21.11 o 3 15 0 1134.90 1192.77 129.70 o 4 15 0 606.49 711.78 46.25 o 5 15 0 180.98 315.04 28.15 o 6 15 0 507.26 667.54 61.00 o 0 16 0 207.62 171.59 20.78 o 1 16 0 207.81 216.58 16.31 o 2 16 0 200.49 215.64 16.82 o 3 16 0 873.10 865.59 113.61 o 4 16 0 167.67 207.79 23.46 o 1 17 0 386.21 365.19 22.26 o 2 17 0 407.88 369.93 33.51 o 3 17 0 528.14 510.69 40.89 o -11 0 1 240.76 214.49 22.12 o -9 0 1 2758.74 2585.04 136.74 o -7 0 1 11112.51 10628.26 375.09 o -5 0 1 12809.05 12722.85 516.31 o -3 0 1 61439.61 66961.89 2437.77 o -1 0 1 5750.47 6377.27 673.54 o 1 0 1 480.78 388.70 24.13 o 3 0 1 1147.27 1116.31 41.47 o 5 0 1 12620.90 12190.45 434.58 o 7 0 1 6746.84 6535.07 233.43 o 9 0 1 5661.54 5357.09 273.48 o 11 0 1 277.38 246.67 24.13 o -12 1 1 27.15 14.75 6.16 o -11 1 1 1135.87 1095.77 46.68 o -10 1 1 468.36 437.89 22.69 o -9 1 1 1547.41 1486.97 67.70 o -8 1 1 1245.96 1160.81 75.41 o -7 1 1 331.99 298.18 10.51 o -6 1 1 10512.48 10557.40 327.37 o -5 1 1 1725.08 1698.78 50.29 o -4 1 1 2522.76 2487.07 80.77 o -3 1 1 1749.45 1829.04 53.74 o -2 1 1 10319.13 11399.87 289.92 o -1 1 1 17809.84 18152.10 675.20 o 0 1 1 61.81 48.26 2.84 o 1 1 1 4820.38 5504.12 194.79 o 2 1 1 393.19 464.43 14.70 o 3 1 1 15835.55 16525.52 477.65 o 4 1 1 7585.23 8023.73 233.22 o 5 1 1 694.97 601.99 20.09 o 6 1 1 4295.16 4027.05 102.49 o 7 1 1 275.69 253.88 9.87 o 8 1 1 1584.15 1542.26 42.18 o 9 1 1 400.36 402.97 20.84 o 10 1 1 1269.18 1221.07 50.13 o 11 1 1 594.05 565.96 28.20 o -12 2 1 1842.51 1809.04 172.23 o -11 2 1 28.99 14.77 5.63 o -10 2 1 2739.18 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