#------------------------------------------------------------------------------ #$Date: 2016-06-11 05:21:48 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183363 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543424.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_1543424 _cell_angle_alpha 90.000 _cell_angle_beta 113.580 _cell_angle_gamma 90.000 _cell_length_a 12.8934 _cell_length_b 7.6576 _cell_length_c 13.2374 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7211 _cod_data_source_file sj4040Isup2.hkl _cod_data_source_block I _shelx_title ' jzn1 P 21/c R = 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.98 _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 31611.73 39273.87 336.23 o 3 0 0 22471.09 18349.94 230.09 o 4 0 0 2906.01 2236.01 83.85 o 5 0 0 7754.38 10791.42 281.86 o 6 0 0 5585.23 5960.47 79.88 o 7 0 0 8502.85 10870.30 191.16 o 8 0 0 2955.20 3012.19 90.18 o 9 0 0 1153.47 928.97 64.01 o 10 0 0 2012.04 1667.10 104.51 o 11 0 0 1839.32 1803.34 111.56 o 12 0 0 5884.79 6130.97 206.57 o 13 0 0 478.01 320.29 61.64 o 14 0 0 108.34 124.79 49.25 o 15 0 0 1848.08 1875.52 124.81 o 2 1 0 262.50 510.99 22.80 o 3 1 0 5263.07 3696.94 81.49 o 4 1 0 138.94 120.24 23.06 o 5 1 0 81.35 197.12 22.52 o 6 1 0 35011.77 36026.30 308.87 o 7 1 0 444.01 665.58 33.51 o 8 1 0 2727.24 3353.02 75.82 o 9 1 0 4115.58 4263.45 82.17 o 10 1 0 129.80 134.44 18.69 o 11 1 0 797.18 705.60 33.45 o 12 1 0 339.04 361.94 44.22 o 13 1 0 1059.62 1107.42 68.11 o 14 1 0 1098.16 992.54 65.32 o 15 1 0 4.68 138.57 172.08 o 0 2 0 13171.59 12235.62 123.13 o 1 2 0 1566.26 1209.11 29.68 o 2 2 0 2778.87 2681.61 42.32 o 3 2 0 2274.65 2032.12 46.92 o 4 2 0 6179.04 5006.22 96.14 o 5 2 0 4228.33 4148.04 85.25 o 6 2 0 7.68 64.48 15.49 o 7 2 0 4279.59 4771.25 80.59 o 8 2 0 1552.31 1584.17 54.12 o 9 2 0 1443.50 1486.04 69.70 o 10 2 0 104.52 110.68 32.06 o 11 2 0 720.56 615.81 38.28 o 12 2 0 9.59 18.20 31.08 o 13 2 0 158.04 194.66 37.05 o 14 2 0 156.11 115.42 33.03 o 15 2 0 84.94 149.57 46.78 o 1 3 0 1631.99 966.00 24.42 o 2 3 0 5234.43 4420.27 50.37 o 3 3 0 6092.16 3592.52 50.06 o 4 3 0 129.20 225.42 18.85 o 5 3 0 2309.74 2537.61 60.06 o 6 3 0 19496.54 19637.84 191.12 o 7 3 0 3322.00 2838.61 51.97 o 8 3 0 16.08 32.48 26.11 o 9 3 0 1301.27 1401.96 68.37 o 10 3 0 2079.75 2345.39 91.19 o 11 3 0 21.79 2.76 30.11 o 12 3 0 539.57 555.91 40.69 o 13 3 0 155.52 90.84 30.52 o 14 3 0 9.20 -6.80 43.43 o 0 4 0 26299.41 27560.80 225.12 o 1 4 0 989.10 848.54 26.50 o 2 4 0 2152.10 3215.22 54.71 o 3 4 0 38.62 43.41 11.82 o 4 4 0 3690.06 4214.68 80.97 o 5 4 0 8500.41 9768.98 97.79 o 6 4 0 583.19 607.00 34.70 o 7 4 0 4838.21 5209.39 131.41 o 8 4 0 992.03 989.62 43.31 o 9 4 0 503.84 417.25 36.21 o 10 4 0 1187.45 1075.88 81.19 o 11 4 0 1057.72 1033.46 66.31 o 12 4 0 913.36 975.15 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440.14 433.19 81.69 o 8 7 0 379.99 486.55 83.36 o 9 7 0 0.42 25.87 46.62 o 10 7 0 467.84 502.98 59.08 o 11 7 0 4.31 20.84 67.71 o 0 8 0 144.80 157.67 35.44 o 1 8 0 69.14 89.28 24.30 o 2 8 0 7.62 57.37 21.90 o 3 8 0 811.47 865.68 49.92 o 4 8 0 182.38 85.69 27.54 o 5 8 0 881.49 831.36 59.03 o 6 8 0 38.66 -27.52 32.77 o 7 8 0 457.72 411.41 80.73 o 8 8 0 9.27 70.27 48.97 o 9 8 0 980.38 959.68 121.73 o 10 8 0 39.51 -21.62 52.68 o 1 9 0 1784.29 1707.64 69.17 o 2 9 0 7.55 60.36 26.25 o 3 9 0 2100.89 2182.79 79.67 o 4 9 0 301.38 315.30 42.81 o 5 9 0 166.69 142.06 33.88 o 0 10 0 732.32 577.93 98.10 o 1 10 0 80.68 134.45 45.14 o 2 10 0 861.98 972.10 87.94 o 3 10 0 22.97 -34.48 45.23 o -15 1 1 6.50 -32.50 32.50 o -14 1 1 11.43 33.18 29.18 o -13 1 1 2399.02 2663.63 109.19 o -12 1 1 1.29 -2.62 29.75 o -11 1 1 7.25 14.28 13.35 o -10 1 1 0.78 -25.20 28.50 o -9 1 1 3255.78 3445.84 100.13 o -8 1 1 10.41 78.12 21.30 o -7 1 1 1181.72 663.74 40.80 o -6 1 1 1707.23 1979.75 63.90 o -5 1 1 3411.73 3767.22 80.22 o -4 1 1 56725.06 53022.25 556.29 o -3 1 1 1597.57 1098.56 27.87 o -2 1 1 44.38 533.96 21.14 o 1 1 1 4455.72 3434.85 49.95 o 2 1 1 10424.80 10898.23 124.79 o 3 1 1 1378.14 1257.58 33.47 o 4 1 1 6346.27 8329.44 99.75 o 5 1 1 20753.48 19221.14 175.95 o 6 1 1 19516.72 21266.46 170.31 o 7 1 1 653.72 759.18 32.30 o 8 1 1 2407.07 1933.73 51.82 o 9 1 1 4220.41 4186.02 86.09 o 10 1 1 54.89 38.02 27.03 o 11 1 1 502.13 465.65 46.20 o 12 1 1 2.41 19.40 35.24 o 13 1 1 35.02 8.46 26.10 o 14 1 1 64.99 50.62 30.52 o 15 1 1 4.10 54.03 71.97 o -15 2 1 1095.53 1150.00 73.11 o -14 2 1 128.56 73.55 30.64 o -13 2 1 3.82 5.57 30.54 o -12 2 1 807.40 809.44 58.58 o -11 2 1 2228.00 2291.07 136.16 o -10 2 1 9514.80 9622.56 176.62 o -9 2 1 973.91 1265.05 64.57 o -8 2 1 565.08 735.70 35.09 o -7 2 1 27117.78 28186.03 350.43 o -6 2 1 895.68 1019.89 41.34 o -5 2 1 5898.53 5773.55 96.53 o -4 2 1 1201.43 1483.03 44.19 o -3 2 1 2145.69 3165.80 55.49 o -2 2 1 7469.47 11429.65 101.29 o -1 2 1 23152.04 18830.79 117.79 o 0 2 1 58867.48 68050.59 330.39 o 1 2 1 3893.87 4481.33 54.86 o 2 2 1 20126.17 14678.82 129.23 o 3 2 1 4876.66 3397.08 57.01 o 4 2 1 96.86 283.79 22.24 o 5 2 1 24313.01 25808.06 209.44 o 6 2 1 138.09 305.00 26.08 o 7 2 1 3936.52 4538.92 79.98 o 8 2 1 73.31 98.36 22.50 o 9 2 1 17.88 19.61 22.09 o 10 2 1 265.16 275.62 28.91 o 11 2 1 2506.04 2575.53 73.57 o 12 2 1 3312.81 3708.24 117.53 o 13 2 1 475.05 436.15 48.02 o 14 2 1 113.28 186.51 37.72 o 15 2 1 964.49 993.65 93.49 o -15 3 1 80.67 0.52 34.62 o -14 3 1 620.85 459.29 49.18 o -13 3 1 331.90 310.49 41.67 o -12 3 1 17.00 0.00 31.95 o -11 3 1 160.36 133.89 33.98 o -10 3 1 606.03 640.38 51.44 o -9 3 1 5150.37 5359.39 141.25 o -8 3 1 6149.16 6848.48 121.53 o -7 3 1 92.67 143.25 14.54 o -6 3 1 9487.98 10098.74 145.44 o -5 3 1 69.83 91.64 18.16 o -4 3 1 896.66 931.43 29.46 o -3 3 1 4287.79 5232.10 58.12 o -2 3 1 865.38 1380.13 24.79 o -1 3 1 24568.91 27676.51 157.97 o 0 3 1 3224.09 2611.99 38.07 o 1 3 1 5929.51 8728.02 81.53 o 2 3 1 3672.40 3545.45 54.68 o 3 3 1 2327.35 1633.49 38.84 o 4 3 1 3644.33 3786.18 69.25 o 5 3 1 122.40 106.07 17.73 o 6 3 1 11653.61 12595.77 183.96 o 7 3 1 2557.79 2727.30 107.62 o 8 3 1 212.22 245.18 33.11 o 9 3 1 27.14 13.83 27.07 o 10 3 1 22.94 14.47 22.50 o 11 3 1 3408.47 3658.07 94.30 o 12 3 1 1066.82 1119.25 69.13 o 13 3 1 216.92 188.33 36.55 o 14 3 1 1285.35 1254.11 104.42 o -14 4 1 716.41 879.87 76.93 o -13 4 1 78.86 78.25 31.08 o -12 4 1 12.27 32.97 39.82 o -11 4 1 1468.65 1530.32 78.27 o -10 4 1 152.38 216.56 48.93 o -9 4 1 976.99 923.83 59.14 o -8 4 1 1721.49 1660.10 69.31 o -7 4 1 5.65 18.09 32.95 o -6 4 1 2219.98 1797.21 50.45 o -5 4 1 1092.87 826.45 35.23 o -4 4 1 503.10 360.91 19.68 o -3 4 1 12267.92 10621.93 91.90 o -2 4 1 11534.87 10525.59 91.24 o -1 4 1 11889.47 9196.59 87.13 o 0 4 1 3491.54 3420.57 65.83 o 1 4 1 2175.92 2377.09 54.56 o 2 4 1 7262.38 6359.96 74.28 o 3 4 1 12612.27 12694.88 108.40 o 4 4 1 212.94 357.45 21.52 o 5 4 1 3700.65 4176.19 69.90 o 6 4 1 7042.33 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