#------------------------------------------------------------------------------ #$Date: 2022-09-23 05:06:54 +0300 (Fri, 23 Sep 2022) $ #$Revision: 278104 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244177.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_2244177 _cell_angle_alpha 90.000 _cell_angle_beta 94.485 _cell_angle_gamma 90.000 _cell_length_a 27.9044 _cell_length_b 11.1207 _cell_length_c 9.0648 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file yk2176IIsup5.hkl _cod_data_source_block II _shelx_title ' m22116 space group P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 719.41 _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 19.83 23.52 3.60 o 4 0 0 7312.33 6472.06 136.29 o 5 0 0 1066.87 962.05 23.72 o 6 0 0 9409.16 8257.73 173.98 o 7 0 0 1220.92 1157.49 29.60 o 8 0 0 10961.62 10957.94 231.14 o 9 0 0 137.59 158.38 12.28 o 10 0 0 43154.65 42859.50 891.69 o 11 0 0 7989.94 7895.76 186.21 o 12 0 0 33221.62 35240.11 786.51 o 13 0 0 3807.74 4007.81 91.34 o 14 0 0 12020.05 12961.76 294.08 o 15 0 0 192.80 208.41 21.56 o 16 0 0 3667.68 3482.03 88.58 o 17 0 0 6219.29 6475.38 144.56 o 18 0 0 16722.08 17704.05 401.50 o 19 0 0 4444.43 4595.57 117.17 o 20 0 0 895.70 938.52 44.98 o 21 0 0 2380.26 2486.50 83.78 o 22 0 0 6725.41 6878.74 183.28 o 23 0 0 7392.03 7646.04 221.27 o 24 0 0 4344.29 4597.53 145.92 o 25 0 0 1182.45 1274.36 73.14 o 26 0 0 186.56 119.30 58.04 o 27 0 0 5241.01 5386.36 221.43 o 28 0 0 6557.57 6933.03 271.92 o 29 0 0 6064.67 6913.20 507.76 o 30 0 0 2461.97 2647.91 145.60 o 31 0 0 12.21 98.20 75.14 o 32 0 0 4976.12 5033.19 215.85 o 33 0 0 1260.31 1489.55 141.90 o 34 0 0 393.68 470.59 125.44 o 35 0 0 4855.06 4779.07 256.09 o 36 0 0 2392.36 2430.36 149.60 o 1 1 0 7343.52 7049.85 423.45 o 2 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91.44 o 31 2 0 412.64 498.07 48.32 o 32 2 0 4603.81 4786.45 164.15 o 33 2 0 1116.62 1065.38 83.79 o 34 2 0 63.22 93.42 67.69 o 35 2 0 16.90 32.95 59.36 o 1 3 0 11480.09 11707.39 313.05 o 2 3 0 26438.27 26561.64 702.79 o 3 3 0 2882.42 2927.01 62.19 o 4 3 0 2571.83 2732.34 55.48 o 5 3 0 7563.51 7480.41 151.26 o 6 3 0 6.51 4.72 10.10 o 7 3 0 14329.91 14746.02 312.16 o 8 3 0 8365.16 8187.95 157.55 o 9 3 0 52.69 72.57 10.93 o 10 3 0 7979.40 7952.17 154.04 o 11 3 0 1746.31 1643.78 38.28 o 12 3 0 1789.25 1911.05 47.73 o 13 3 0 10828.55 10816.48 208.37 o 14 3 0 11527.12 11636.95 214.12 o 15 3 0 195.53 200.47 17.08 o 16 3 0 3606.89 3506.06 72.74 o 17 3 0 12724.15 12716.89 214.75 o 18 3 0 2.52 -13.84 16.67 o 19 3 0 5879.64 5575.30 105.99 o 20 3 0 1388.07 1369.05 41.50 o 21 3 0 430.91 465.62 29.80 o 22 3 0 6888.92 6868.13 150.71 o 23 3 0 767.90 829.87 42.52 o 24 3 0 162.62 175.65 33.09 o 25 3 0 4647.60 4752.46 126.93 o 26 3 0 496.38 480.21 43.99 o 27 3 0 22.01 26.50 34.77 o 28 3 0 2693.98 2720.89 85.24 o 29 3 0 1170.67 1200.33 71.49 o 30 3 0 170.29 93.07 50.23 o 31 3 0 427.08 413.66 52.40 o 32 3 0 2241.15 2222.95 125.78 o 33 3 0 1658.85 1670.89 117.55 o 34 3 0 503.14 481.81 86.63 o 35 3 0 421.69 299.98 82.31 o 0 4 0 37457.03 37240.12 1567.97 o 1 4 0 250.57 292.30 22.34 o 2 4 0 31630.02 33557.96 886.91 o 3 4 0 299.75 333.77 16.43 o 4 4 0 17010.72 17511.77 347.77 o 5 4 0 968.43 920.38 24.29 o 6 4 0 26940.17 26230.12 518.40 o 7 4 0 2732.88 2755.71 70.77 o 8 4 0 14742.39 15033.24 301.19 o 9 4 0 128.42 138.32 16.86 o 10 4 0 16430.82 15539.47 295.30 o 11 4 0 4009.93 3843.79 83.87 o 12 4 0 15521.22 15135.90 274.97 o 13 4 0 2916.81 2823.45 60.92 o 14 4 0 1090.48 1038.91 29.91 o 15 4 0 1147.83 1185.09 32.87 o 16 4 0 10501.35 10538.61 196.82 o 17 4 0 4419.93 4175.27 86.71 o 18 4 0 7299.76 6939.74 149.19 o 19 4 0 2226.22 2249.12 60.22 o 20 4 0 111.98 158.03 23.71 o 21 4 0 938.15 939.54 43.42 o 22 4 0 1728.84 1805.89 65.50 o 23 4 0 3355.43 3425.45 100.23 o 24 4 0 101.27 83.50 37.91 o 25 4 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0 169.98 165.16 42.81 o 25 5 0 3374.05 3305.79 123.21 o 26 5 0 2438.05 2356.71 119.22 o 27 5 0 291.11 309.73 68.29 o 28 5 0 1702.82 1727.50 108.87 o 29 5 0 79.51 119.31 62.04 o 30 5 0 42.13 87.92 66.79 o 31 5 0 1793.01 1856.36 118.22 o 32 5 0 535.21 557.81 79.97 o 33 5 0 196.07 131.97 87.31 o 0 6 0 236.55 417.13 86.68 o 1 6 0 1062.71 749.11 40.88 o 2 6 0 929.53 1031.78 35.26 o 3 6 0 36677.27 37950.48 917.67 o 4 6 0 708.54 724.75 29.45 o 5 6 0 13072.67 13806.44 295.15 o 6 6 0 21.39 37.74 16.53 o 7 6 0 16194.95 16875.86 383.52 o 8 6 0 1516.80 1461.03 51.71 o 9 6 0 11994.46 11900.33 255.82 o 10 6 0 1950.94 1997.40 51.38 o 11 6 0 378.70 362.62 24.97 o 12 6 0 181.70 217.47 25.42 o 13 6 0 9266.24 9244.22 192.05 o 14 6 0 5166.30 4888.58 108.29 o 15 6 0 25027.83 24696.92 522.72 o 16 6 0 2786.33 2693.88 69.00 o 17 6 0 522.72 607.94 35.60 o 18 6 0 131.46 100.16 22.00 o 19 6 0 12918.81 12755.31 324.34 o 20 6 0 7994.49 7671.35 190.50 o 21 6 0 684.09 701.00 63.68 o 22 6 0 717.41 752.31 59.25 o 23 6 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238.75 55.79 o 25 7 0 1679.01 1705.01 96.37 o 26 7 0 94.09 78.33 97.79 o 27 7 0 808.90 734.51 86.02 o 28 7 0 520.22 365.93 80.50 o 29 7 0 25.18 77.06 85.09 o 30 7 0 15.68 28.12 73.84 o 31 7 0 2008.40 1994.84 137.66 o 0 8 0 22597.64 22776.64 794.12 o 1 8 0 54.93 44.58 27.84 o 2 8 0 4449.28 4320.98 112.33 o 3 8 0 7.76 13.19 18.82 o 4 8 0 8534.94 8246.94 210.71 o 5 8 0 535.43 537.78 40.33 o 6 8 0 16944.79 16538.70 410.59 o 7 8 0 1505.63 1476.86 57.20 o 8 8 0 2808.94 2698.27 82.61 o 9 8 0 18.36 6.97 23.24 o 10 8 0 12306.39 12470.86 291.67 o 11 8 0 2783.28 2718.11 81.03 o 12 8 0 18074.68 18430.69 504.08 o 13 8 0 1049.43 1057.65 70.74 o 14 8 0 1329.31 1327.14 54.93 o 15 8 0 267.03 310.69 26.58 o 16 8 0 114.36 118.34 24.90 o 17 8 0 5139.71 5015.43 152.07 o 18 8 0 20806.67 21152.36 742.76 o 19 8 0 449.67 477.71 42.56 o 20 8 0 917.31 892.46 48.45 o 21 8 0 244.43 257.33 31.16 o 22 8 0 4770.86 4627.91 139.23 o 23 8 0 3519.72 3444.68 126.22 o 24 8 0 2305.64 2406.07 122.47 o 25 8 0 1093.48 1061.97 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