#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:50:51 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543981.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_1543981 _cell_angle_alpha 90.000 _cell_angle_beta 119.399 _cell_angle_gamma 90.000 _cell_length_a 20.3301 _cell_length_b 17.4558 _cell_length_c 20.5691 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file bh4011Isup2.hkl _cod_data_source_block I _shelx_title ' er_proc_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 514.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 78457.44 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15.33 o 7 3 0 9383.41 9241.15 112.85 o 9 3 0 10200.46 10671.87 135.89 o 11 3 0 1540.85 1555.56 59.22 o 13 3 0 617.27 519.24 40.27 o 15 3 0 542.75 559.56 44.29 o 17 3 0 324.18 470.89 58.01 o 19 3 0 578.63 665.99 64.06 o 21 3 0 0.05 14.64 61.38 o 0 4 0 46213.10 43570.51 469.03 o 2 4 0 2962.59 3038.39 75.58 o 4 4 0 7869.37 7540.49 88.13 o 6 4 0 60.71 62.93 14.96 o 8 4 0 11253.99 10964.13 133.95 o 10 4 0 2532.47 2543.29 72.19 o 12 4 0 701.37 645.67 44.37 o 14 4 0 40.10 33.50 21.54 o 16 4 0 4131.35 4170.33 118.00 o 18 4 0 828.59 980.28 66.80 o 20 4 0 627.61 580.13 75.47 o 1 5 0 19055.58 17287.72 125.19 o 3 5 0 15614.37 18211.18 136.57 o 5 5 0 6345.47 7859.29 101.27 o 7 5 0 5415.64 5152.94 91.41 o 9 5 0 71.63 59.77 23.44 o 11 5 0 2208.32 2416.66 84.82 o 13 5 0 4262.06 3785.46 115.51 o 15 5 0 1973.98 1932.41 78.98 o 17 5 0 727.73 643.66 59.55 o 19 5 0 238.38 166.68 60.15 o 0 6 0 4129.08 5479.37 113.81 o 2 6 0 2775.15 3211.77 66.92 o 4 6 0 43618.68 43034.97 234.50 o 6 6 0 196.28 155.31 26.52 o 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0 205.57 281.08 40.69 o 17 9 0 0.10 11.35 45.75 o 19 9 0 25.53 95.58 49.61 o 0 10 0 5874.52 5608.08 140.13 o 2 10 0 42.67 88.31 17.24 o 4 10 0 817.47 741.32 40.67 o 6 10 0 2959.64 3247.82 84.20 o 8 10 0 3389.20 2977.48 84.59 o 10 10 0 3349.88 3474.51 125.67 o 12 10 0 2643.80 2743.28 95.42 o 14 10 0 21.55 61.45 31.27 o 16 10 0 0.11 -31.07 48.47 o 18 10 0 136.55 197.95 59.67 o 1 11 0 3399.89 3539.78 82.66 o 3 11 0 857.57 707.94 39.15 o 5 11 0 2824.01 2818.87 79.63 o 7 11 0 12656.56 12059.86 176.00 o 9 11 0 288.93 267.83 32.87 o 11 11 0 367.64 428.01 39.48 o 13 11 0 22.93 61.34 28.52 o 15 11 0 550.66 460.33 55.00 o 17 11 0 2648.59 2892.54 153.01 o 0 12 0 8771.21 8581.04 188.54 o 2 12 0 77.06 132.25 22.30 o 4 12 0 368.74 386.79 34.98 o 6 12 0 2947.07 2791.32 83.96 o 8 12 0 9741.69 9982.65 164.63 o 10 12 0 756.39 767.69 52.35 o 12 12 0 1154.39 1264.66 68.24 o 14 12 0 396.26 267.08 44.54 o 16 12 0 584.03 371.01 55.94 o 1 13 0 5620.99 4994.90 112.23 o 3 13 0 73.93 118.42 24.22 o 5 13 0 89.85 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75.98 o 2 18 0 550.46 607.00 85.60 o 4 18 0 631.76 649.01 108.75 o 6 18 0 229.20 321.27 61.72 o 8 18 0 952.09 1048.63 83.37 o 10 18 0 513.57 348.31 92.66 o 1 19 0 142.14 169.15 54.20 o 3 19 0 296.00 392.93 63.11 o 5 19 0 146.20 113.73 58.78 o 7 19 0 21.62 61.20 50.42 o 0 20 0 465.87 439.53 95.74 o 2 20 0 410.68 405.66 65.22 o 4 20 0 92.05 164.52 58.21 o 6 20 0 192.39 197.51 58.61 o -20 1 1 38.48 152.46 38.35 o -18 1 1 430.39 463.71 47.20 o -16 1 1 201.95 146.37 36.88 o -14 1 1 3751.79 3159.48 92.58 o -12 1 1 1210.00 1269.09 55.31 o -10 1 1 736.31 804.23 40.29 o -8 1 1 6662.07 5880.23 91.07 o -6 1 1 32.70 102.05 20.28 o -4 1 1 22605.89 25723.08 196.89 o -2 1 1 45483.60 45810.49 148.46 o 2 1 1 5.22 41.96 12.75 o 4 1 1 37016.36 38963.53 174.38 o 6 1 1 7970.02 8423.48 98.53 o 8 1 1 2919.60 3368.43 72.72 o 10 1 1 1180.80 1170.57 49.66 o 12 1 1 4690.66 4540.71 102.78 o 14 1 1 3715.99 3580.54 101.37 o 16 1 1 193.76 104.74 26.61 o 18 1 1 1.85 32.69 33.04 o 20 1 1 369.53 296.09 58.91 o -21 2 1 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