#------------------------------------------------------------------------------ #$Date: 2018-09-22 05:12:27 +0300 (Sat, 22 Sep 2018) $ #$Revision: 211110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242640.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_2242640 _cell_angle_alpha 90.000 _cell_angle_beta 104.776 _cell_angle_gamma 90.000 _cell_length_a 14.7519 _cell_length_b 14.4121 _cell_length_c 18.5425 _exptl_crystal_F_000 1592.00 _reflns_d_resolution_high 0.6991 _cod_data_source_file lh58802sup3.hkl _cod_data_source_block 2 _shelx_title ' 18062zz in P2(1)/c MEK/Hexane PLATON/SQUEEZE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.88 _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 2 0 0 49085.67 46599.61 572.09 o 3 0 0 5124.56 4313.89 77.41 o 4 0 0 4145.69 4054.95 82.78 o 5 0 0 22387.21 21246.52 259.75 o 6 0 0 35291.51 34247.84 396.58 o 7 0 0 32690.35 33169.59 395.61 o 8 0 0 61077.21 60634.14 675.97 o 9 0 0 759.73 1090.72 117.30 o 10 0 0 22008.14 22716.28 315.44 o 11 0 0 16912.96 17607.70 420.42 o 12 0 0 3899.84 4062.38 177.59 o 13 0 0 17746.72 18885.51 470.03 o 14 0 0 60.49 1.29 127.84 o 15 0 0 9842.53 10928.50 375.05 o 16 0 0 12435.52 13044.74 423.44 o 17 0 0 1511.90 1342.13 203.45 o 18 0 0 11262.04 11608.25 426.97 o 19 0 0 202.23 522.78 239.50 o 20 0 0 5018.95 5004.08 425.44 o 2 1 0 15710.46 16743.16 137.17 o 3 1 0 183.53 246.05 22.76 o 4 1 0 539.11 830.40 36.06 o 5 1 0 177.85 142.90 27.99 o 6 1 0 5838.18 6191.80 87.68 o 7 1 0 1764.18 1849.80 62.61 o 8 1 0 2912.91 3353.84 70.27 o 9 1 0 3159.26 3093.04 81.21 o 10 1 0 918.00 1005.28 55.19 o 11 1 0 346.65 360.36 71.52 o 12 1 0 155.06 245.55 72.20 o 13 1 0 14.31 19.78 75.05 o 14 1 0 995.71 1088.28 117.86 o 15 1 0 233.50 243.36 106.46 o 16 1 0 16.36 -101.83 101.83 o 17 1 0 1224.29 1388.90 142.37 o 18 1 0 361.86 634.84 140.38 o 19 1 0 610.32 720.85 172.22 o 20 1 0 9.16 76.12 160.94 o 0 2 0 91917.11 90396.89 2399.29 o 1 2 0 3630.43 3755.55 39.77 o 2 2 0 57606.43 57572.77 378.81 o 3 2 0 50114.86 47941.40 344.64 o 4 2 0 1312.81 1324.18 39.60 o 5 2 0 52680.79 52170.96 449.51 o 6 2 0 13761.46 14005.98 140.86 o 7 2 0 40808.26 39914.53 341.38 o 8 2 0 30927.90 28900.28 268.39 o 9 2 0 3295.28 3269.33 78.71 o 10 2 0 28746.75 28521.35 300.96 o 11 2 0 10996.12 11185.95 233.08 o 12 2 0 2797.99 2826.78 143.54 o 13 2 0 11620.17 12667.84 358.58 o 14 2 0 889.70 921.63 128.72 o 15 2 0 9632.62 10169.05 277.07 o 16 2 0 5250.72 5694.74 211.02 o 17 2 0 655.53 578.26 127.38 o 18 2 0 6400.68 6611.19 354.67 o 19 2 0 574.28 413.70 159.44 o 20 2 0 3260.05 2996.75 201.08 o 1 3 0 2296.86 2870.89 39.87 o 2 3 0 66009.85 64807.52 442.25 o 3 3 0 16151.94 15725.08 140.18 o 4 3 0 14580.37 14537.59 124.39 o 5 3 0 1325.68 1636.96 44.05 o 6 3 0 19319.41 18845.61 174.84 o 7 3 0 4971.24 4824.93 76.15 o 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4978.19 310.67 o 19 4 0 377.05 364.36 152.18 o 1 5 0 8052.06 7282.73 87.65 o 2 5 0 51907.79 51554.36 407.98 o 3 5 0 5354.24 5567.04 78.44 o 4 5 0 68300.66 66471.96 469.64 o 5 5 0 4178.93 4344.63 72.20 o 6 5 0 27674.37 26150.63 222.33 o 7 5 0 15410.55 14520.52 153.99 o 8 5 0 621.85 630.08 40.72 o 9 5 0 17011.02 16968.98 198.93 o 10 5 0 2160.27 2283.66 83.50 o 11 5 0 7758.61 7805.09 187.57 o 12 5 0 9706.59 9299.83 338.13 o 13 5 0 1899.31 1816.56 109.53 o 14 5 0 12888.05 13141.80 339.45 o 15 5 0 3139.94 3465.41 164.24 o 16 5 0 3664.75 3632.98 175.18 o 17 5 0 5403.51 5050.54 222.98 o 18 5 0 13.84 19.81 129.07 o 19 5 0 5321.21 5240.69 337.31 o 0 6 0 1932.18 2408.13 74.23 o 1 6 0 99.86 97.19 26.51 o 2 6 0 18629.93 18846.77 169.52 o 3 6 0 2033.84 2108.23 61.32 o 4 6 0 4388.56 4533.00 67.49 o 5 6 0 7901.72 8488.36 97.49 o 6 6 0 1356.73 1622.38 54.77 o 7 6 0 143.87 108.42 31.64 o 8 6 0 1002.66 1030.44 53.34 o 9 6 0 402.07 513.88 53.62 o 10 6 0 6562.80 6769.35 134.13 o 11 6 0 902.52 918.40 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7826.26 187.96 o 1 10 0 3329.51 3083.08 74.78 o 2 10 0 7010.59 7013.87 106.53 o 3 10 0 4653.26 4715.68 100.91 o 4 10 0 54.64 33.27 38.52 o 5 10 0 5751.01 5927.97 122.34 o 6 10 0 2166.41 2156.46 84.42 o 7 10 0 5710.62 5777.25 129.83 o 8 10 0 3869.67 3843.75 119.68 o 9 10 0 10.12 92.23 76.68 o 10 10 0 6569.24 6974.00 182.16 o 11 10 0 2961.70 3172.57 190.57 o 12 10 0 864.74 903.43 116.85 o 13 10 0 4355.41 4681.91 181.02 o 14 10 0 41.87 23.92 126.42 o 15 10 0 2816.20 2611.73 247.99 o 16 10 0 529.20 554.89 132.34 o 17 10 0 302.30 10.67 126.50 o 1 11 0 10854.63 11003.03 142.86 o 2 11 0 4568.00 4494.53 121.58 o 3 11 0 1106.02 1278.71 69.61 o 4 11 0 18500.95 18658.83 251.62 o 5 11 0 404.91 444.67 53.61 o 6 11 0 7819.17 8114.90 151.76 o 7 11 0 6675.35 6660.25 143.92 o 8 11 0 1130.41 1100.42 86.96 o 9 11 0 8154.33 8331.97 195.02 o 10 11 0 167.03 222.77 93.54 o 11 11 0 4087.54 4197.63 175.16 o 12 11 0 5027.14 4781.75 191.43 o 13 11 0 82.77 69.49 104.95 o 14 11 0 4252.51 4293.86 221.87 o 15 11 0 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