#------------------------------------------------------------------------------ #$Date: 2019-06-22 07:08:22 +0300 (Sat, 22 Jun 2019) $ #$Revision: 216491 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242982.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_2242982 _cell_angle_alpha 90.000 _cell_angle_beta 92.701 _cell_angle_gamma 90.000 _cell_length_a 14.1941 _cell_length_b 12.3135 _cell_length_c 16.2485 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file nk2249I-2CHCl3sup2.hkl _cod_data_source_block I-2CHCl3 _shelx_title ' SCD18_179_Fr1_2_P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 561.08 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 3 0 0 148610.84 134163.02 9166.83 o 4 0 0 21807.81 19924.19 843.17 o 5 0 0 66589.73 66526.35 2776.96 o 6 0 0 1710.49 2104.93 176.02 o 7 0 0 33387.53 33914.43 1439.78 o 8 0 0 2314.13 2408.51 148.44 o 9 0 0 2701.17 3003.95 169.07 o 10 0 0 63.27 72.93 44.39 o 11 0 0 1582.07 2060.53 236.25 o 12 0 0 9047.13 10094.52 2344.88 o 13 0 0 630.28 769.79 214.03 o 14 0 0 138.45 545.36 383.65 o 15 0 0 84.67 124.38 37.69 o 16 0 0 295.18 299.65 131.58 o 17 0 0 462.31 552.95 179.15 o 2 1 0 2497.93 2448.36 219.65 o 3 1 0 29.18 76.88 46.45 o 4 1 0 6236.41 5930.33 194.53 o 5 1 0 3058.06 2770.38 111.55 o 6 1 0 45280.97 41784.36 1225.20 o 7 1 0 801.24 789.55 61.49 o 8 1 0 1830.06 1765.71 112.36 o 9 1 0 5.86 -28.91 52.74 o 10 1 0 441.03 546.09 54.92 o 11 1 0 2514.36 2533.85 95.80 o 12 1 0 52.71 70.67 34.13 o 13 1 0 579.75 758.94 211.58 o 14 1 0 77.45 146.37 42.71 o 15 1 0 6.92 -9.84 21.07 o 16 1 0 19.82 28.53 46.68 o 17 1 0 40.65 27.66 15.10 o 0 2 0 6983.77 7508.77 352.95 o 1 2 0 6.05 -21.76 14.51 o 2 2 0 6740.66 6678.45 226.93 o 3 2 0 3845.91 3907.97 140.38 o 4 2 0 10741.51 10828.16 341.83 o 5 2 0 3271.46 3190.35 117.40 o 6 2 0 204.57 254.70 50.19 o 7 2 0 15371.66 14463.31 461.42 o 8 2 0 2859.20 2852.94 117.02 o 9 2 0 2925.66 2757.67 153.36 o 10 2 0 9151.43 9104.52 300.91 o 11 2 0 304.71 229.69 34.00 o 12 2 0 2563.37 2624.61 177.96 o 13 2 0 21.09 40.26 67.55 o 14 2 0 737.54 820.82 295.65 o 15 2 0 688.17 676.16 292.91 o 16 2 0 232.07 280.74 30.98 o 17 2 0 138.01 702.88 200.82 o 1 3 0 51019.00 52390.07 1663.68 o 2 3 0 11849.82 12456.65 444.03 o 3 3 0 12813.51 13385.59 475.78 o 4 3 0 3061.35 2907.36 112.04 o 5 3 0 5542.26 5717.62 172.92 o 6 3 0 31273.52 30271.12 875.69 o 7 3 0 4302.82 4448.74 156.63 o 8 3 0 6228.99 6159.40 242.72 o 9 3 0 3381.97 3354.36 122.72 o 10 3 0 1627.79 1584.80 100.47 o 11 3 0 6898.29 6961.10 685.50 o 12 3 0 2.17 -35.47 23.65 o 13 3 0 2622.37 2984.86 592.31 o 14 3 0 663.89 816.10 202.29 o 15 3 0 636.08 707.91 235.24 o 16 3 0 318.79 376.02 154.23 o 17 3 0 155.14 193.84 113.04 o 0 4 0 56520.75 55342.27 2485.75 o 1 4 0 15694.71 15995.19 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36888.74 37107.09 1148.58 o 3 6 0 28306.29 28694.98 884.89 o 4 6 0 11720.42 11891.88 412.82 o 5 6 0 8727.12 8886.85 331.83 o 6 6 0 30.58 45.81 34.83 o 7 6 0 13889.83 13657.60 450.46 o 8 6 0 1331.37 1457.87 64.91 o 9 6 0 7393.43 7298.27 289.39 o 10 6 0 7801.81 7901.09 461.60 o 11 6 0 2.48 -33.43 30.66 o 12 6 0 1286.40 1351.86 234.34 o 13 6 0 20.28 45.44 16.09 o 14 6 0 578.35 594.96 162.34 o 15 6 0 328.40 334.28 159.26 o 16 6 0 87.66 81.51 15.10 o 1 7 0 6665.32 6793.43 233.02 o 2 7 0 1730.20 1903.11 78.76 o 3 7 0 317.77 366.65 43.81 o 4 7 0 3045.18 3348.81 128.88 o 5 7 0 2030.09 2018.92 89.00 o 6 7 0 270.87 282.71 72.16 o 7 7 0 59.51 46.25 27.92 o 8 7 0 33.51 64.72 97.48 o 9 7 0 175.94 235.92 100.23 o 10 7 0 9.96 -58.36 45.76 o 11 7 0 8.57 -4.32 25.17 o 12 7 0 7.99 5.97 66.47 o 13 7 0 12.06 13.90 21.97 o 14 7 0 7.18 8.09 18.31 o 15 7 0 0.50 12.67 11.48 o 0 8 0 3658.42 3626.85 186.32 o 1 8 0 250.41 302.88 50.34 o 2 8 0 13758.23 13807.95 452.10 o 3 8 0 7195.34 7052.82 239.21 o 4 8 0 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297.18 282.76 24.89 o 11 10 0 46.14 58.91 14.48 o 12 10 0 23.07 9.63 10.56 o 13 10 0 30.45 9.51 10.07 o 1 11 0 2699.27 2598.18 93.66 o 2 11 0 550.76 553.85 31.95 o 3 11 0 2271.91 2298.60 83.57 o 4 11 0 1169.39 1137.05 54.41 o 5 11 0 855.42 783.92 42.02 o 6 11 0 2791.34 2757.49 105.99 o 7 11 0 24.53 28.71 16.00 o 8 11 0 1128.43 1147.42 67.18 o 9 11 0 349.75 374.91 27.02 o 10 11 0 174.58 149.97 17.15 o 11 11 0 600.13 541.50 30.08 o 12 11 0 0.06 -6.71 7.42 o 0 12 0 1752.36 1820.45 94.99 o 1 12 0 51.04 44.60 14.19 o 2 12 0 1553.89 1511.98 56.66 o 3 12 0 926.86 970.87 41.70 o 4 12 0 72.26 86.62 18.76 o 5 12 0 727.69 738.37 36.71 o 6 12 0 116.91 136.94 18.59 o 7 12 0 275.58 312.06 29.22 o 8 12 0 26.34 23.41 15.23 o 9 12 0 425.87 413.57 31.49 o 10 12 0 211.86 212.32 16.73 o 1 13 0 164.54 189.50 16.48 o 2 13 0 92.27 88.14 11.67 o 3 13 0 1.82 8.07 9.04 o 4 13 0 25.23 19.02 12.81 o 5 13 0 75.13 68.68 11.29 o 6 13 0 134.14 141.53 14.90 o 7 13 0 12.74 7.93 15.32 o 8 13 0 97.72 113.71 14.78 o 9 13 0 17.00 27.59 8.78 o 0 14 0 898.61 888.76 47.49 o 1 14 0 317.80 282.04 15.89 o 2 14 0 121.50 115.60 10.43 o 3 14 0 99.29 109.56 10.97 o 4 14 0 89.64 99.25 10.39 o 5 14 0 392.13 399.08 23.56 o 6 14 0 0.02 9.39 7.22 o 1 15 0 274.80 254.55 15.10 o 2 15 0 93.74 96.84 10.98 o -17 1 1 68.71 125.75 107.12 o -16 1 1 614.30 674.79 142.33 o -15 1 1 16.73 31.17 37.23 o -14 1 1 1111.67 1302.31 347.38 o -13 1 1 286.98 230.97 33.91 o -12 1 1 3092.03 3283.48 140.96 o -11 1 1 4401.59 4380.34 164.70 o -10 1 1 50.61 81.27 28.71 o -9 1 1 6490.06 6586.00 214.11 o -8 1 1 5389.23 5471.62 192.34 o -6 1 1 9861.24 8843.55 265.21 o -5 1 1 11019.08 10895.28 336.25 o -4 1 1 17829.35 17397.31 520.67 o -3 1 1 207.44 322.56 66.82 o -2 1 1 40373.04 41790.28 1342.56 o -1 1 1 2801.52 2915.17 185.11 o 1 1 1 34055.24 34683.16 1327.21 o 2 1 1 2053.52 2102.12 81.98 o 3 1 1 29129.38 28255.93 1109.27 o 4 1 1 41.33 125.39 35.04 o 5 1 1 30832.07 28261.68 842.31 o 6 1 1 12647.16 11815.44 371.33 o 7 1 1 1919.04 1782.83 90.42 o 8 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