#------------------------------------------------------------------------------ #$Date: 2018-09-01 05:27:29 +0300 (Sat, 01 Sep 2018) $ #$Revision: 210293 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/98/1549870.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_1549870 _cell_angle_alpha 90.000 _cell_angle_beta 95.727 _cell_angle_gamma 90.000 _cell_length_a 15.7782 _cell_length_b 7.4076 _cell_length_c 28.5667 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file is4029Isup2.hkl _cod_data_source_block I _shelx_title ' AX1542 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 737.13 _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 55374.79 57471.36 1012.24 o 4 0 0 102077.66 107449.36 1898.36 o 6 0 0 1041.11 941.36 138.50 o 8 0 0 244416.80 255548.45 5486.58 o 10 0 0 15783.03 16009.56 471.35 o 12 0 0 14594.42 14578.48 400.36 o 14 0 0 90711.55 93665.46 2543.34 o 16 0 0 3073.27 3115.77 311.56 o 18 0 0 1150.12 2008.07 608.91 o 20 0 0 12.25 372.36 340.18 o 1 1 0 10589.16 11264.07 114.86 o 3 1 0 12580.08 13252.37 160.89 o 5 1 0 34089.84 34354.40 420.78 o 7 1 0 18717.31 19314.09 291.40 o 9 1 0 25465.73 24369.35 339.19 o 11 1 0 7570.71 7027.85 189.57 o 13 1 0 4810.90 4770.33 231.15 o 15 1 0 29152.25 29162.21 529.82 o 17 1 0 3610.34 3896.49 250.03 o 19 1 0 4605.89 4114.75 283.13 o 0 2 0 95945.56 100277.10 1525.03 o 2 2 0 15430.84 16158.39 178.58 o 4 2 0 1187.62 1245.22 45.23 o 6 2 0 11252.08 11707.26 150.32 o 8 2 0 482.89 496.88 74.35 o 10 2 0 12618.40 12231.80 220.11 o 12 2 0 4029.81 3933.17 156.13 o 14 2 0 724.85 470.16 140.55 o 16 2 0 1156.66 1234.04 169.12 o 18 2 0 3281.60 3791.15 264.92 o 20 2 0 1113.23 1436.64 240.51 o 1 3 0 718.42 701.39 32.34 o 3 3 0 21311.53 20477.26 247.00 o 5 3 0 17960.11 16838.45 213.31 o 7 3 0 7129.29 7046.23 141.15 o 9 3 0 5911.90 6253.48 148.00 o 11 3 0 25342.29 24867.47 349.07 o 13 3 0 1188.76 1192.35 120.30 o 15 3 0 17251.58 16653.36 848.92 o 17 3 0 345.37 618.33 175.92 o 19 3 0 13058.18 13113.86 416.89 o 0 4 0 244664.36 249429.34 3368.18 o 2 4 0 11697.24 11234.72 144.84 o 4 4 0 270.91 418.41 58.28 o 6 4 0 3723.02 3599.57 117.70 o 8 4 0 53905.52 52672.62 609.06 o 10 4 0 16.27 199.81 80.60 o 12 4 0 1677.85 1669.50 125.87 o 14 4 0 10639.09 10381.93 271.16 o 16 4 0 3459.72 3413.36 279.17 o 18 4 0 871.36 832.85 215.77 o 1 5 0 6789.64 7070.22 136.47 o 3 5 0 6806.04 6639.15 115.16 o 5 5 0 107177.80 105562.58 1241.70 o 7 5 0 2807.88 3159.25 126.27 o 9 5 0 44954.16 45447.08 645.97 o 11 5 0 3074.25 3202.16 185.94 o 13 5 0 16854.92 17237.08 481.11 o 15 5 0 1593.77 1851.59 215.03 o 17 5 0 5637.05 5731.82 372.53 o 0 6 0 788.27 813.79 92.07 o 2 6 0 277.91 314.63 58.70 o 4 6 0 6.77 210.77 74.40 o 6 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1 1 140193.09 150520.67 1509.48 o 1 1 1 3331.84 3051.14 40.46 o 3 1 1 530.45 710.90 93.13 o 5 1 1 2672.38 2225.57 110.99 o 7 1 1 4054.77 3686.61 117.94 o 9 1 1 133285.48 137104.17 1604.11 o 11 1 1 0.81 102.03 84.97 o 13 1 1 16781.75 16895.71 356.00 o 15 1 1 716.44 924.08 196.97 o 17 1 1 34692.14 35509.51 719.72 o 19 1 1 7.23 432.07 255.30 o -20 2 1 26522.17 27584.74 787.94 o -18 2 1 221.18 647.46 208.87 o -16 2 1 65.12 171.13 157.62 o -14 2 1 3016.11 2971.41 174.43 o -12 2 1 101694.43 102313.37 1601.11 o -10 2 1 342.58 233.91 76.49 o -8 2 1 893.61 986.60 70.40 o -6 2 1 155976.05 157530.45 1519.82 o -4 2 1 66021.66 66524.02 649.80 o -2 2 1 15760.90 16483.41 182.89 o 0 2 1 28740.86 29171.88 304.44 o 2 2 1 304847.12 322390.78 3232.01 o 4 2 1 13724.54 14662.71 172.04 o 6 2 1 27734.59 27352.97 293.50 o 8 2 1 120901.35 117831.16 1296.55 o 10 2 1 44225.48 43936.13 564.71 o 12 2 1 36063.32 36240.88 586.12 o 14 2 1 13181.24 12251.49 318.27 o 16 2 1 15327.31 14736.60 375.86 o 18 2 1 2725.39 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32705.72 372.34 o 2 4 1 992.51 969.11 48.00 o 4 4 1 57041.93 56907.73 681.74 o 6 4 1 6301.51 5913.00 246.38 o 8 4 1 180.64 439.00 67.24 o 10 4 1 339.98 763.34 86.58 o 12 4 1 8126.35 8118.05 218.13 o 14 4 1 27565.37 27310.49 492.24 o 16 4 1 60.03 161.67 171.13 o 18 4 1 9693.77 9285.80 490.50 o -17 5 1 1702.91 1712.99 252.43 o -15 5 1 2677.32 3069.05 233.26 o -13 5 1 2685.95 2894.44 245.95 o -11 5 1 3057.37 3095.59 183.68 o -9 5 1 48933.60 48699.88 685.47 o -7 5 1 11100.26 11819.76 234.03 o -5 5 1 20635.15 20037.32 284.44 o -3 5 1 6720.63 7287.83 130.57 o -1 5 1 128934.12 128437.67 1244.57 o 1 5 1 6530.29 6998.17 104.29 o 3 5 1 3264.51 3346.11 96.36 o 5 5 1 2897.12 3352.01 148.69 o 7 5 1 8541.88 8288.66 194.65 o 9 5 1 11874.50 12570.66 263.03 o 11 5 1 9435.75 9082.43 285.81 o 13 5 1 4001.53 4345.70 275.67 o 15 5 1 663.98 984.80 202.09 o 17 5 1 3671.91 3554.98 312.61 o -16 6 1 3725.54 4147.07 317.30 o -14 6 1 1114.47 986.09 232.66 o -12 6 1 9177.16 9564.06 482.13 o -10 6 1 13734.64 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