#------------------------------------------------------------------------------ #$Date: 2018-11-10 05:39:32 +0200 (Sat, 10 Nov 2018) $ #$Revision: 211894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242734.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_2242734 _cell_angle_alpha 90.000 _cell_angle_beta 94.711 _cell_angle_gamma 90.000 _cell_length_a 9.6424 _cell_length_b 11.4059 _cell_length_c 21.6672 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file hb7783b17007rsup3.hkl _cod_data_source_block b17007r _shelx_title ' b17007r in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 107455.84 98849.86 906.64 o 4 0 0 4892.88 4099.79 56.65 o 6 0 0 9376.33 9044.82 165.22 o 8 0 0 14047.27 14072.80 251.30 o 10 0 0 768.08 709.55 19.59 o 1 1 0 2241.10 2236.77 34.13 o 3 1 0 364.51 386.78 7.68 o 5 1 0 159.18 349.22 13.32 o 7 1 0 250.88 266.04 16.43 o 9 1 0 104.37 122.07 4.75 o 11 1 0 31.73 79.87 7.91 o 0 2 0 29878.11 33163.70 444.23 o 2 2 0 4920.12 5575.60 61.79 o 4 2 0 2010.56 1943.01 40.14 o 6 2 0 3661.49 3795.41 80.14 o 8 2 0 147.76 153.79 13.63 o 10 2 0 74.02 98.94 5.71 o 1 3 0 60.78 83.11 9.89 o 3 3 0 4553.55 4655.52 37.73 o 5 3 0 4815.45 5136.82 60.71 o 7 3 0 20.89 27.79 4.92 o 9 3 0 91.56 109.41 6.14 o 11 3 0 1.87 8.90 3.96 o 0 4 0 4221.86 5428.03 71.24 o 2 4 0 3998.42 4642.13 59.27 o 4 4 0 60.22 96.30 9.40 o 6 4 0 1081.05 1072.11 26.19 o 8 4 0 80.29 68.17 5.11 o 10 4 0 199.29 195.90 13.85 o 1 5 0 1962.21 2256.18 38.40 o 3 5 0 6.79 5.94 3.96 o 5 5 0 285.79 318.59 17.04 o 7 5 0 21.23 32.65 11.87 o 9 5 0 75.98 76.04 7.32 o 11 5 0 30.13 61.34 5.94 o 0 6 0 18441.14 21837.38 319.57 o 2 6 0 2574.77 3051.22 76.18 o 4 6 0 1569.03 1416.78 52.44 o 6 6 0 3565.61 3357.92 99.93 o 8 6 0 653.06 671.86 20.85 o 10 6 0 216.09 248.33 12.86 o 1 7 0 22.34 29.52 4.51 o 3 7 0 2683.33 2707.91 77.17 o 5 7 0 1956.03 2280.50 73.21 o 7 7 0 507.99 465.81 17.81 o 9 7 0 123.46 123.19 9.40 o 0 8 0 4722.93 5300.06 116.75 o 2 8 0 1630.61 1830.34 64.31 o 4 8 0 485.83 494.69 33.64 o 6 8 0 2468.01 2360.65 50.28 o 8 8 0 376.32 364.72 17.31 o 1 9 0 345.92 329.46 26.71 o 3 9 0 1167.19 1239.68 55.40 o 5 9 0 877.56 834.04 32.65 o 7 9 0 8.71 4.95 3.96 o 9 9 0 299.96 269.11 12.86 o 0 10 0 299.93 366.07 28.69 o 2 10 0 473.59 462.04 33.64 o 4 10 0 315.52 289.58 14.35 o 6 10 0 151.86 151.37 12.86 o 8 10 0 32.31 28.69 4.95 o 1 11 0 1049.97 1091.83 28.69 o 3 11 0 929.55 979.27 36.11 o 5 11 0 137.44 159.92 8.72 o 7 11 0 298.82 312.64 13.85 o 0 12 0 1970.08 2292.37 57.38 o 2 12 0 730.05 850.92 21.55 o 4 12 0 441.24 442.68 27.70 o 6 12 0 1887.18 1760.09 35.62 o 1 13 0 146.88 122.75 6.31 o 3 13 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1 1259.11 1224.52 38.48 o 10 3 1 37.81 47.26 5.94 o -11 4 1 67.88 117.74 8.90 o -9 4 1 186.39 195.58 7.63 o -7 4 1 412.75 462.60 22.54 o -5 4 1 172.72 136.90 10.13 o -3 4 1 87.75 64.71 3.91 o -1 4 1 4254.66 4566.04 63.67 o 1 4 1 181.42 159.29 11.87 o 3 4 1 1449.71 1365.50 23.14 o 5 4 1 117.68 138.56 9.10 o 7 4 1 46.89 42.86 6.47 o 9 4 1 79.26 100.57 6.60 o 11 4 1 173.68 222.61 12.86 o -10 5 1 6.26 9.89 3.96 o -8 5 1 116.26 134.16 6.40 o -6 5 1 220.23 190.95 20.78 o -4 5 1 519.07 391.79 24.73 o -2 5 1 2409.06 2382.40 61.34 o 0 5 1 5290.76 6430.42 79.75 o 2 5 1 5499.23 5680.96 109.82 o 4 5 1 653.03 585.22 20.99 o 6 5 1 238.81 215.68 22.76 o 8 5 1 2906.05 2848.94 44.67 o 10 5 1 1449.02 1477.13 39.57 o -9 6 1 57.13 44.08 5.92 o -7 6 1 398.01 473.91 37.60 o -5 6 1 1021.69 975.10 51.94 o -3 6 1 484.20 496.66 29.68 o -1 6 1 897.52 1159.16 28.28 o 1 6 1 3022.10 3882.35 59.35 o 3 6 1 22.58 6.93 3.96 o 5 6 1 535.28 534.26 30.67 o 7 6 1 11.52 32.35 10.39 o 9 6 1 329.71 342.04 27.70 o -10 7 1 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5 10 1 71.99 76.54 7.32 o 7 10 1 5.25 14.84 4.95 o -6 11 1 36.70 38.59 5.94 o -4 11 1 548.15 564.13 15.58 o -2 11 1 87.00 123.76 8.72 o 0 11 1 85.17 86.80 7.70 o 2 11 1 1790.11 1959.94 55.40 o 4 11 1 795.60 815.87 36.11 o 6 11 1 706.02 734.11 24.73 o -5 12 1 77.85 75.07 5.21 o -3 12 1 44.01 37.26 6.43 o -1 12 1 86.23 96.76 7.32 o 1 12 1 69.48 85.74 10.39 o 3 12 1 3.32 4.82 2.55 o 5 12 1 120.67 128.30 8.90 o -4 13 1 527.65 561.67 20.28 o -2 13 1 1.22 -0.49 2.10 o 0 13 1 65.69 69.27 5.60 o 2 13 1 13.40 6.22 2.37 o 4 13 1 58.69 60.67 3.80 o -1 14 1 0.96 0.99 1.98 o 1 14 1 126.38 120.70 7.91 o -10 0 2 466.36 574.12 17.83 o -8 0 2 53.12 145.44 20.78 o -6 0 2 4535.01 4595.62 101.91 o -4 0 2 9620.31 8749.55 101.43 o -2 0 2 17.34 23.49 2.55 o 0 0 2 7495.08 7767.55 109.82 o 2 0 2 19171.17 18382.54 155.53 o 4 0 2 142.35 300.93 12.59 o 6 0 2 1264.23 1234.73 47.49 o 8 0 2 3.38 15.83 8.90 o 10 0 2 223.35 269.24 11.53 o -11 1 2 199.68 223.09 16.32 o -9 1 2 2960.00 3029.60 24.44 o -7 1 2 64.59 36.74 6.62 o -5 1 2 12020.63 12105.16 98.18 o -3 1 2 4212.05 3792.02 31.02 o -1 1 2 0.83 1.98 1.48 o 1 1 2 2789.11 2766.28 57.38 o 3 1 2 26206.15 25098.91 120.02 o 5 1 2 16.60 96.89 8.36 o 7 1 2 1313.57 1355.60 39.18 o 9 1 2 170.71 162.00 8.00 o 11 1 2 107.89 147.42 9.89 o -10 2 2 615.13 714.44 15.78 o -8 2 2 398.85 396.70 21.33 o -6 2 2 3763.40 3754.01 52.53 o -4 2 2 360.91 504.52 9.09 o -2 2 2 1178.43 1227.60 25.14 o 0 2 2 1168.02 1325.92 24.49 o 2 2 2 16259.17 17192.13 203.32 o 4 2 2 2677.24 2602.26 48.22 o 6 2 2 352.92 362.33 14.83 o 8 2 2 427.96 446.61 23.43 o 10 2 2 35.74 28.40 4.27 o -11 3 2 13.96 17.81 4.95 o -9 3 2 82.93 70.04 4.33 o -7 3 2 321.67 313.12 14.83 o -5 3 2 464.00 588.37 14.91 o -3 3 2 194.76 189.88 6.26 o -1 3 2 1968.16 2015.28 36.90 o 1 3 2 4238.89 4421.16 96.46 o 3 3 2 348.02 363.97 9.12 o 5 3 2 4.12 36.25 5.88 o 7 3 2 861.59 871.90 25.82 o 9 3 2 595.01 608.70 15.97 o 11 3 2 78.44 80.14 7.91 o -10 4 2 735.13 757.16 50.95 o -8 4 2 69.02 72.85 7.84 o -6 4 2 766.29 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2 3 302.52 248.96 15.73 o -5 2 3 849.82 1094.53 20.12 o -3 2 3 11274.88 11369.90 79.73 o -1 2 3 555.85 552.73 18.30 o 1 2 3 13340.12 13847.72 258.72 o 3 2 3 17066.30 16139.87 106.86 o 5 2 3 7307.85 7385.72 79.39 o 7 2 3 19.52 29.90 7.12 o 9 2 3 856.53 908.14 19.23 o 11 2 3 117.71 106.85 8.90 o -10 3 3 732.25 708.39 27.70 o -8 3 3 2546.52 2547.50 57.01 o -6 3 3 48.80 159.75 14.12 o -4 3 3 3357.27 3376.48 41.83 o -2 3 3 12952.99 12345.32 105.63 o 0 3 3 7931.55 8865.24 104.59 o 2 3 3 9815.50 9908.45 97.77 o 4 3 3 12878.54 13186.42 102.81 o 6 3 3 1528.00 1703.32 41.91 o 8 3 3 176.42 157.40 14.35 o 10 3 3 102.66 89.05 7.00 o -11 4 3 69.63 116.75 8.90 o -9 4 3 240.58 203.41 9.25 o -7 4 3 1283.15 1262.52 38.31 o -5 4 3 4177.62 4067.61 46.75 o -3 4 3 1745.20 1724.77 34.26 o -1 4 3 9618.76 10364.64 230.52 o 1 4 3 630.25 768.74 28.69 o 3 4 3 1321.89 1257.78 30.15 o 5 4 3 1407.75 1267.69 73.71 o 7 4 3 2.49 10.14 5.47 o 9 4 3 2091.77 2326.74 33.31 o 11 4 3 300.06 247.34 12.86 o -10 5 3 52.81 45.53 4.90 o -8 5 3 138.29 101.22 6.85 o -6 5 3 0.19 10.22 4.03 o -4 5 3 902.57 997.55 22.33 o -2 5 3 1735.21 1810.92 39.57 o 0 5 3 293.07 323.54 13.29 o 2 5 3 551.26 548.11 26.71 o 4 5 3 170.91 208.76 12.93 o 6 5 3 34.69 39.57 10.88 o 8 5 3 185.76 195.00 7.84 o 10 5 3 106.88 87.06 8.90 o -9 6 3 358.80 309.14 12.00 o -7 6 3 1362.11 1345.54 61.34 o -5 6 3 14.06 17.81 5.47 o -3 6 3 3.02 0.00 4.95 o -1 6 3 2754.90 3320.42 109.33 o 1 6 3 6528.41 7362.97 94.70 o 3 6 3 1807.22 1910.76 42.05 o 5 6 3 324.02 339.35 24.73 o 7 6 3 168.98 195.63 10.20 o 9 6 3 51.28 30.92 5.94 o -10 7 3 132.11 97.95 6.93 o -8 7 3 1658.28 1496.16 34.13 o -6 7 3 669.38 561.96 37.60 o -4 7 3 423.60 418.50 30.67 o -2 7 3 15.51 32.65 8.90 o 0 7 3 0.44 10.49 3.29 o 2 7 3 44.51 58.37 9.89 o 4 7 3 718.99 713.34 37.60 o 6 7 3 71.07 93.99 17.81 o 8 7 3 498.08 443.31 16.05 o 10 7 3 17.19 13.85 2.97 o -9 8 3 2.44 2.12 2.47 o -7 8 3 1064.63 884.05 61.34 o -5 8 3 45.14 45.94 8.72 o -3 8 3 1137.92 1190.21 54.42 o -1 8 3 90.32 96.91 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