#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:03:47 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271896 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243974.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_2243974 _cell_angle_alpha 90.000 _cell_angle_beta 104.168 _cell_angle_gamma 90.000 _cell_length_a 47.7136 _cell_length_b 9.1176 _cell_length_c 22.9324 _exptl_crystal_F_000 4976.00 _reflns_d_resolution_high 0.7764 _cod_data_source_file cq2048Isup2.hkl _cod_data_source_block I _shelx_title ' ip2-2326 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1320.17 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 75178.34 72870.13 1491.14 o 8 0 0 25905.60 24183.94 1301.63 o 10 0 0 240415.67 225162.64 6951.91 o 12 0 0 13173.28 12644.08 1146.88 o 14 0 0 59170.67 51457.92 1190.68 o 16 0 0 318161.47 305603.66 7763.90 o 18 0 0 234185.09 223737.25 1783.58 o 20 0 0 577232.38 554662.12 2658.44 o 22 0 0 232958.28 227698.17 8408.94 o 24 0 0 52889.96 50795.99 1246.68 o 26 0 0 188782.88 164181.59 1542.60 o 28 0 0 228115.31 232738.84 1778.98 o 30 0 0 91463.86 91245.80 2304.40 o 32 0 0 1763.58 1659.27 894.70 o 34 0 0 77775.80 81071.04 1116.36 o 36 0 0 35695.92 37814.12 924.53 o 38 0 0 34970.41 34754.59 902.01 o 40 0 0 1743.87 2028.60 865.47 o 42 0 0 17514.87 21457.79 1820.95 o 44 0 0 234150.95 267279.41 1960.48 o 46 0 0 263.11 4210.31 1320.14 o 48 0 0 117090.38 119611.36 3748.73 o 50 0 0 7.20 733.95 818.78 o 52 0 0 120.25 516.94 939.43 o 54 0 0 240.88 280.08 956.55 o 56 0 0 466.39 759.65 985.84 o 58 0 0 3560.13 2393.55 1279.40 o 1 1 0 298216.00 279258.41 2536.44 o 3 1 0 48068.52 47491.67 1821.61 o 5 1 0 12990.75 13553.67 1145.48 o 7 1 0 90578.21 92133.27 5520.23 o 9 1 0 146072.06 139588.52 1320.97 o 11 1 0 37791.24 35103.36 919.28 o 13 1 0 50597.57 47483.89 1057.80 o 15 1 0 38220.32 38502.58 821.30 o 17 1 0 59389.20 52749.55 821.88 o 19 1 0 208045.91 192904.03 1236.97 o 21 1 0 62109.01 59959.39 781.47 o 23 1 0 209.44 77.58 569.49 o 25 1 0 12668.04 11393.75 650.77 o 27 1 0 69944.70 67885.34 3124.29 o 29 1 0 33843.66 32500.85 1412.87 o 31 1 0 297.34 350.80 569.85 o 33 1 0 17159.91 15788.81 1084.09 o 35 1 0 17988.56 19063.94 971.64 o 37 1 0 64044.71 64178.24 4365.48 o 39 1 0 7210.59 7311.95 595.59 o 41 1 0 6164.27 7376.45 621.51 o 43 1 0 21882.74 23320.50 966.29 o 45 1 0 8067.77 9400.00 671.89 o 47 1 0 28821.97 30555.96 1622.09 o 49 1 0 25.98 301.70 637.04 o 51 1 0 47.01 631.68 589.35 o 53 1 0 17946.87 17245.12 1102.60 o 55 1 0 4789.07 4109.58 740.44 o 57 1 0 8498.35 6982.27 1534.30 o 59 1 0 472.09 27.38 707.51 o 0 2 0 914521.56 965761.38 7811.31 o 2 2 0 400.50 365.37 919.10 o 4 2 0 175239.70 172094.77 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549.22 o 7 3 0 424.80 751.05 527.71 o 9 3 0 25684.68 27585.75 800.28 o 11 3 0 5636.54 6516.27 667.04 o 13 3 0 23062.77 25736.39 746.17 o 15 3 0 1848.66 1980.85 621.02 o 17 3 0 11519.21 13002.86 684.05 o 19 3 0 71041.73 75976.74 938.76 o 21 3 0 9317.07 10950.37 708.77 o 23 3 0 25354.21 24792.87 959.58 o 25 3 0 2523.92 3119.47 732.01 o 27 3 0 4188.39 5453.87 750.09 o 29 3 0 42086.81 36173.65 3619.12 o 31 3 0 4905.56 4964.81 712.75 o 33 3 0 50986.49 50874.50 829.54 o 35 3 0 291.53 783.29 725.76 o 37 3 0 19872.31 16390.65 1024.95 o 39 3 0 6959.27 7237.12 724.61 o 41 3 0 4790.78 5510.20 729.16 o 43 3 0 7.56 417.94 712.82 o 45 3 0 4519.60 4463.91 764.81 o 47 3 0 15941.21 15990.12 796.78 o 49 3 0 13112.60 12629.64 840.74 o 51 3 0 12588.38 14202.77 1633.12 o 53 3 0 6371.73 7197.21 888.91 o 55 3 0 6733.18 5701.78 842.06 o 57 3 0 3.55 -211.26 861.24 o 0 4 0 217001.58 236632.22 2581.51 o 2 4 0 31891.77 32549.39 816.53 o 4 4 0 8595.81 7038.73 1588.94 o 6 4 0 2340.94 1956.73 535.96 o 8 4 0 138901.27 158024.47 2878.87 o 10 4 0 59100.07 60696.47 1473.07 o 12 4 0 6000.26 5647.50 652.76 o 14 4 0 49605.76 48269.23 1762.97 o 16 4 0 42721.54 43571.71 992.53 o 18 4 0 11687.09 12748.50 605.81 o 20 4 0 77776.56 82800.19 920.50 o 22 4 0 25.57 503.04 550.32 o 24 4 0 8220.55 8923.53 678.57 o 26 4 0 236.45 758.62 695.29 o 28 4 0 35232.03 36962.61 802.57 o 30 4 0 17032.34 16891.28 753.43 o 32 4 0 1599.33 2122.42 731.69 o 34 4 0 8612.47 7974.27 715.35 o 36 4 0 33877.49 29634.47 2722.24 o 38 4 0 179.26 388.74 732.84 o 40 4 0 3819.87 4929.24 784.56 o 42 4 0 929.86 835.02 748.98 o 44 4 0 21280.04 20322.04 810.51 o 46 4 0 1303.54 974.55 776.15 o 48 4 0 14947.98 15863.75 1117.29 o 50 4 0 2316.93 1837.37 815.58 o 52 4 0 1487.72 1072.32 842.46 o 54 4 0 15.07 -118.06 846.47 o 1 5 0 47030.03 48740.36 849.36 o 3 5 0 40707.32 41706.07 702.57 o 5 5 0 22853.27 22121.96 3307.56 o 7 5 0 23265.85 25301.87 651.25 o 9 5 0 65282.76 66820.78 740.98 o 11 5 0 112616.65 114070.08 1236.81 o 13 5 0 11790.03 13324.15 656.57 o 15 5 0 131.57 414.89 651.04 o 17 5 0 71464.02 75409.18 2017.54 o 19 5 0 33282.79 33426.38 742.43 o 21 5 0 14970.13 14877.98 587.35 o 23 5 0 1458.55 1831.40 498.42 o 25 5 0 30023.43 28249.97 1985.57 o 27 5 0 59515.23 62110.26 801.70 o 29 5 0 83925.98 85251.99 2475.84 o 31 5 0 19756.62 19917.81 1354.47 o 33 5 0 1871.33 2034.22 670.65 o 35 5 0 14536.35 15103.39 1005.45 o 37 5 0 4109.32 4096.55 782.96 o 39 5 0 30943.32 31910.32 935.83 o 41 5 0 16400.62 16362.94 1086.19 o 43 5 0 384.70 719.73 793.89 o 45 5 0 48572.78 47475.94 2314.46 o 47 5 0 2425.62 2283.67 823.94 o 49 5 0 14392.73 16567.16 896.48 o 51 5 0 9322.07 10041.71 893.38 o 53 5 0 467.87 482.05 882.78 o 0 6 0 661.89 470.09 916.15 o 2 6 0 769.70 1278.73 590.24 o 4 6 0 131405.33 111913.21 697.85 o 6 6 0 7454.04 8619.53 533.51 o 8 6 0 399501.78 407463.12 1711.08 o 10 6 0 64457.05 69422.83 1180.46 o 12 6 0 241493.12 232795.69 8194.56 o 14 6 0 85892.70 88936.27 1903.87 o 16 6 0 159.62 705.04 638.38 o 18 6 0 90145.62 92078.13 1053.93 o 20 6 0 30691.58 30856.04 742.21 o 22 6 0 74556.72 77768.12 1095.85 o 24 6 0 20599.28 19554.64 628.47 o 26 6 0 58392.73 56589.38 2877.74 o 28 6 0 29761.48 28757.23 937.21 o 30 6 0 42202.08 41350.44 759.33 o 32 6 0 5826.27 6508.87 700.58 o 34 6 0 47924.63 48849.50 826.44 o 36 6 0 84772.59 88864.88 1820.44 o 38 6 0 18687.80 19361.08 789.55 o 40 6 0 40046.92 40948.95 1129.97 o 42 6 0 1842.15 1983.44 788.84 o 44 6 0 781.32 630.18 677.79 o 46 6 0 5533.55 5458.66 828.09 o 48 6 0 699.58 270.46 826.70 o 50 6 0 1154.21 1261.94 876.73 o 1 7 0 26292.72 26369.83 837.36 o 3 7 0 6300.68 6816.28 618.07 o 5 7 0 12871.59 11535.89 2172.46 o 7 7 0 80864.83 83576.12 1158.63 o 9 7 0 10013.77 11622.12 567.48 o 11 7 0 8422.94 8833.51 662.76 o 13 7 0 7042.35 8537.37 655.77 o 15 7 0 27165.31 26494.60 1100.72 o 17 7 0 6978.03 7511.12 666.09 o 19 7 0 9370.75 9928.75 689.20 o 21 7 0 21710.73 21416.00 777.19 o 23 7 0 7538.83 8020.58 634.33 o 25 7 0 3174.03 3511.02 646.52 o 27 7 0 8493.09 8546.40 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2946.24 3430.24 811.89 o -16 0 28 3780.15 1972.72 1410.28 o -14 0 28 5036.26 4906.75 3649.24 o -12 0 28 30.36 192.11 815.87 o -10 0 28 30484.47 23743.75 1570.54 o -8 0 28 1260.29 575.60 1152.53 o -6 0 28 2141.69 1028.33 1193.93 o -4 0 28 4423.14 4626.15 1240.67 o -2 0 28 10112.75 3405.51 1246.02 o 0 0 28 13056.75 8328.14 1231.33 o 2 0 28 4865.99 3939.71 1262.04 o -31 1 28 287.42 451.07 643.14 o -29 1 28 7308.10 4958.72 1525.52 o -27 1 28 6060.89 4805.98 1314.06 o -25 1 28 5507.87 4787.90 902.08 o -23 1 28 3888.71 2847.75 605.75 o -21 1 28 723.63 378.38 575.92 o -19 1 28 32421.17 38635.19 5164.29 o -17 1 28 122.23 289.61 573.19 o -15 1 28 9244.91 9388.20 1412.37 o -13 1 28 595.20 569.59 662.41 o -11 1 28 2362.60 1778.79 673.14 o -9 1 28 215.20 314.05 665.96 o -7 1 28 0.16 778.20 656.22 o -5 1 28 790.15 827.05 832.36 o -3 1 28 19281.89 16390.07 932.95 o -1 1 28 2237.63 812.27 849.82 o 1 1 28 21192.22 10984.99 935.31 o 3 1 28 4164.94 2027.81 895.92 o -28 2 28 2617.23 2593.56 1320.80 o -26 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