#------------------------------------------------------------------------------ #$Date: 2016-06-11 05:09:36 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183350 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241711.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_2241711 _cell_angle_alpha 90.000 _cell_angle_beta 93.991 _cell_angle_gamma 90.000 _cell_length_a 8.3560 _cell_length_b 13.7347 _cell_length_c 11.2928 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8118 _cod_data_source_file wm5295Isup2.hkl _cod_data_source_block I _shelx_title ' Detoenyellow final ordered cycles make CN ordered' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.17 _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 15116.19 12858.95 650.25 o 4 0 0 8336.64 7872.16 397.63 o 6 0 0 13346.36 13224.42 665.51 o 8 0 0 407.98 390.31 25.81 o 10 0 0 44.00 40.17 8.29 o 1 1 0 752.64 647.06 33.40 o 2 1 0 14283.77 14816.03 743.55 o 3 1 0 660.15 615.25 33.47 o 4 1 0 17999.38 17676.16 887.22 o 5 1 0 190.78 203.60 13.56 o 6 1 0 328.66 349.18 23.14 o 7 1 0 17.11 30.73 7.80 o 8 1 0 699.32 646.67 40.20 o 9 1 0 77.60 88.24 10.58 o 10 1 0 557.47 468.18 30.14 o 0 2 0 2488.82 3098.51 155.91 o 1 2 0 629.19 669.53 34.89 o 2 2 0 1921.73 2050.11 104.51 o 3 2 0 36.12 26.60 3.68 o 4 2 0 1121.28 979.24 52.51 o 5 2 0 1375.23 1337.47 71.38 o 6 2 0 150.02 136.52 10.23 o 7 2 0 392.96 408.00 26.50 o 8 2 0 95.98 90.56 9.92 o 9 2 0 2.70 5.55 8.57 o 10 2 0 7.03 18.76 8.36 o 1 3 0 17656.32 17805.67 892.07 o 2 3 0 708.75 571.51 31.18 o 3 3 0 434.20 359.06 21.40 o 4 3 0 8547.22 8040.04 406.10 o 5 3 0 1874.58 1814.18 95.21 o 6 3 0 54.46 65.35 7.56 o 7 3 0 778.55 803.45 47.00 o 8 3 0 659.99 626.45 39.16 o 9 3 0 81.25 79.22 10.89 o 10 3 0 440.57 458.96 28.93 o 0 4 0 28618.94 27308.29 1375.93 o 1 4 0 2351.84 2513.44 127.88 o 2 4 0 803.57 769.60 41.24 o 3 4 0 10238.14 9590.40 482.75 o 4 4 0 326.23 316.85 19.87 o 5 4 0 2002.29 1985.29 104.13 o 6 4 0 2282.35 2156.18 113.63 o 7 4 0 288.82 257.92 17.76 o 8 4 0 153.36 157.19 13.11 o 9 4 0 683.05 645.15 41.83 o 1 5 0 212.27 184.01 11.90 o 2 5 0 716.67 830.82 44.71 o 3 5 0 25.03 26.67 4.58 o 4 5 0 362.38 337.49 21.57 o 5 5 0 86.04 80.02 7.73 o 6 5 0 242.17 229.65 15.64 o 7 5 0 146.43 142.24 11.93 o 8 5 0 105.93 123.62 12.00 o 9 5 0 0.73 -17.20 17.20 o 0 6 0 3594.57 4074.46 206.62 o 1 6 0 1993.64 1997.22 103.05 o 2 6 0 782.88 771.82 42.35 o 3 6 0 5764.64 5667.28 287.96 o 4 6 0 626.63 595.31 35.80 o 5 6 0 2125.41 2079.84 109.64 o 6 6 0 371.13 393.23 25.70 o 7 6 0 57.40 54.28 9.16 o 8 6 0 205.98 202.08 15.68 o 9 6 0 497.26 502.38 32.64 o 1 7 0 24357.84 23644.16 1185.79 o 2 7 0 0.05 2.32 5.48 o 3 7 0 63.24 62.23 5.51 o 4 7 0 15.33 23.14 5.86 o 5 7 0 5387.82 5247.93 268.22 o 6 7 0 27.02 29.52 7.01 o 7 7 0 1904.87 1863.54 100.73 o 8 7 0 1.96 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136.70 o 0 2 1 1720.34 2005.82 101.28 o 1 2 1 6260.28 6463.27 324.69 o 2 2 1 3909.71 4483.22 226.60 o 3 2 1 1280.22 1409.58 73.32 o 4 2 1 4533.84 4442.75 225.91 o 5 2 1 349.97 346.26 21.96 o 6 2 1 1833.34 1765.42 93.79 o 7 2 1 332.37 332.46 22.61 o 8 2 1 2.46 13.49 8.05 o 9 2 1 67.47 81.96 11.27 o 10 2 1 56.11 71.28 9.09 o -10 3 1 108.63 108.08 10.61 o -9 3 1 194.41 198.92 16.16 o -8 3 1 68.59 78.35 9.82 o -7 3 1 152.83 162.08 12.69 o -6 3 1 395.17 361.60 23.55 o -5 3 1 244.92 247.86 16.41 o -4 3 1 1436.65 1592.96 83.24 o -3 3 1 3965.99 3699.44 187.89 o -2 3 1 931.32 1028.87 53.76 o -1 3 1 1211.07 1456.86 74.64 o 0 3 1 176.42 227.78 13.70 o 1 3 1 2714.66 2874.00 145.54 o 2 3 1 2070.28 2247.82 114.88 o 3 3 1 5414.46 5378.77 272.42 o 4 3 1 1596.80 1669.13 87.34 o 5 3 1 740.78 814.90 45.85 o 6 3 1 315.50 304.47 20.46 o 7 3 1 667.03 658.95 40.65 o 8 3 1 136.90 147.07 12.59 o 9 3 1 507.35 498.15 32.85 o 10 3 1 165.89 150.26 12.49 o -10 4 1 129.74 119.66 11.24 o -9 4 1 92.81 118.10 12.00 o 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-2 3 13 35.37 39.26 7.11 o -1 3 13 27.56 28.30 6.69 o 0 3 13 72.73 74.68 8.15 o 1 3 13 159.30 152.20 11.38 o 2 3 13 29.83 30.56 7.94 o -3 4 13 0.27 -1.21 14.74 o -2 4 13 0.60 -12.83 15.47 o -1 4 13 91.32 96.29 8.88 o 0 4 13 235.03 237.11 15.19 o 1 4 13 63.88 63.09 8.01 o 2 4 13 74.44 71.35 8.91 o -2 5 13 53.60 52.34 7.67 o -1 5 13 427.09 455.11 29.69 o 0 5 13 4.76 6.73 11.00 o 1 5 13 140.41 168.22 12.14 o