#------------------------------------------------------------------------------ #$Date: 2019-04-03 05:41:40 +0300 (Wed, 03 Apr 2019) $ #$Revision: 214463 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242883.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_2242883 _cell_angle_alpha 90.000 _cell_angle_beta 96.526 _cell_angle_gamma 90.000 _cell_length_a 34.2295 _cell_length_b 11.1051 _cell_length_c 9.2922 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8189 _cod_data_source_file hb7806Isup2.hkl _cod_data_source_block I _shelx_title ' Dingra01_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.97 _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 2 0 0 9252.15 6403.36 173.28 o 4 0 0 104.40 6.93 4.68 o -4 0 0 104.40 4.04 4.64 o 6 0 0 61488.79 65422.01 1684.28 o -6 0 0 61488.79 68097.42 1688.68 o -8 0 0 63.78 171.29 15.75 o 8 0 0 63.78 142.14 14.17 o -10 0 0 1341.97 827.00 32.75 o 10 0 0 1341.97 752.65 30.68 o -12 0 0 2696.26 2415.64 73.96 o 12 0 0 2696.26 2308.62 71.74 o 14 0 0 2071.21 2349.42 73.83 o -14 0 0 2071.21 2356.80 75.86 o 16 0 0 5770.63 5618.16 153.07 o 16 0 0 5770.63 5627.05 158.11 o -16 0 0 5770.63 5702.58 160.42 o 18 0 0 203.68 339.40 21.41 o -18 0 0 203.68 290.35 26.21 o 20 0 0 669.14 905.07 38.21 o -20 0 0 669.14 936.17 45.91 o -22 0 0 2313.67 2192.51 78.86 o 22 0 0 2313.67 1929.85 68.21 o -24 0 0 440.99 395.24 34.36 o 24 0 0 440.99 377.32 27.84 o -26 0 0 198.84 159.82 28.82 o 26 0 0 198.84 197.51 24.21 o -28 0 0 2257.33 2092.98 86.81 o 28 0 0 2257.33 2017.54 75.85 o 30 0 0 1195.02 1298.25 58.57 o -30 0 0 1195.02 1151.49 66.51 o -32 0 0 602.10 621.98 52.85 o 32 0 0 602.10 723.13 46.93 o -34 0 0 12.93 22.50 26.75 o 34 0 0 12.93 40.16 21.62 o -36 0 0 95.36 211.45 45.56 o 36 0 0 95.36 198.10 33.27 o -38 0 0 37.62 2.68 40.83 o 38 0 0 37.62 27.29 24.90 o -40 0 0 464.73 642.49 65.71 o 40 0 0 464.73 742.48 57.71 o 1 -1 0 3334.39 3482.66 93.23 o 1 -1 0 3334.39 3550.51 99.09 o -1 -1 0 3334.39 3483.77 92.99 o -1 1 0 3334.39 3384.19 103.22 o -1 1 0 3334.39 3576.28 93.15 o 3 -1 0 383.17 216.58 12.21 o 3 -1 0 383.17 254.06 12.06 o -3 -1 0 383.17 220.63 11.56 o -3 1 0 383.17 245.19 12.86 o -3 1 0 383.17 243.43 12.48 o 3 1 0 383.17 241.60 11.66 o -5 -1 0 3695.79 4351.38 115.21 o 5 -1 0 3695.79 4401.95 113.67 o 5 -1 0 3695.79 4343.11 115.09 o -5 1 0 3695.79 4032.87 114.94 o 5 1 0 3695.79 4409.08 115.03 o -5 1 0 3695.79 4499.43 113.92 o -7 -1 0 25368.36 26757.14 648.46 o 7 -1 0 25368.36 24673.97 639.67 o 7 1 0 25368.36 26551.48 646.72 o -7 1 0 25368.36 24649.66 641.25 o -7 1 0 25368.36 24691.67 628.44 o -9 -1 0 178.81 126.01 17.01 o 9 -1 0 178.81 133.98 15.90 o -9 1 0 178.81 142.72 16.64 o -9 1 0 178.81 125.02 14.19 o 9 1 0 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80.01 90.83 20.02 o -20 2 0 80.01 113.40 23.47 o 20 2 0 80.01 85.24 13.94 o 22 -2 0 659.04 753.82 37.49 o -22 -2 0 659.04 728.20 44.02 o -22 2 0 659.04 742.76 44.01 o 22 2 0 659.04 769.07 35.92 o 24 -2 0 9.64 2.84 12.22 o -24 -2 0 9.64 5.41 18.36 o -24 2 0 9.64 10.31 23.56 o 24 2 0 9.64 14.55 12.29 o -26 -2 0 4.54 25.66 19.38 o 26 -2 0 4.54 10.98 13.80 o -26 2 0 4.54 -24.81 24.81 o 26 2 0 4.54 7.49 13.49 o -28 -2 0 412.23 318.75 39.57 o 28 -2 0 412.23 319.68 30.98 o -28 2 0 412.23 335.72 40.49 o 28 2 0 412.23 351.55 30.12 o 30 -2 0 122.56 194.26 28.62 o -30 -2 0 122.56 197.64 35.44 o 30 2 0 122.56 140.70 24.37 o -30 2 0 122.56 120.26 36.23 o 32 -2 0 1756.99 1856.78 77.55 o -32 -2 0 1756.99 1696.44 84.72 o 32 2 0 1756.99 1823.69 73.63 o -32 2 0 1756.99 1742.38 86.04 o 34 -2 0 4.40 20.13 20.45 o -34 -2 0 4.40 47.59 27.97 o 34 2 0 4.40 5.92 18.87 o -34 2 0 4.40 55.56 38.38 o 36 -2 0 610.44 705.82 52.11 o -36 -2 0 610.44 714.22 62.01 o -36 2 0 610.44 740.65 62.17 o 36 2 0 610.44 697.30 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228.53 200.21 25.23 o 4 -4 0 228.53 220.44 12.63 o -4 -4 0 228.53 196.60 16.71 o 4 -4 0 228.53 208.23 17.68 o 4 -4 0 228.53 211.98 21.59 o -4 4 0 228.53 173.88 22.61 o 6 -4 0 9646.53 9322.41 247.01 o 6 -4 0 9646.53 9590.37 241.96 o -6 -4 0 9646.52 9230.89 252.47 o -6 -4 0 9646.52 9530.52 246.25 o 6 -4 0 9646.53 9542.71 249.24 o -6 4 0 9646.53 9156.93 242.97 o -6 4 0 9646.53 9560.55 250.29 o -8 -4 0 1895.67 1837.94 60.52 o 8 -4 0 1895.67 1896.39 61.77 o 8 -4 0 1895.67 1800.08 63.05 o 8 -4 0 1895.67 1848.57 55.17 o -8 4 0 1895.67 1760.46 57.29 o -8 4 0 1895.67 1774.29 65.61 o 10 -4 0 3997.21 4034.56 117.68 o -10 -4 0 3997.21 3914.17 115.88 o 10 -4 0 3997.21 3993.27 118.34 o 10 -4 0 3997.21 4085.41 111.42 o 10 4 0 3997.21 4076.65 106.43 o -10 4 0 3997.21 3908.56 114.80 o -10 4 0 3997.21 4156.47 121.34 o 10 4 0 3997.21 4096.80 110.32 o 12 -4 0 16835.38 16883.96 429.67 o 12 -4 0 16835.38 17169.28 430.79 o -12 -4 0 16835.37 16551.44 434.80 o 12 -4 0 16835.38 17367.31 436.92 o 12 4 0 16835.37 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