#------------------------------------------------------------------------------ #$Date: 2019-11-12 10:35:01 +0200 (Tue, 12 Nov 2019) $ #$Revision: 227661 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/31/2243194.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_2243194 _cell_angle_alpha 90.000 _cell_angle_beta 110.748 _cell_angle_gamma 90.000 _cell_length_a 16.4359 _cell_length_b 5.1917 _cell_length_c 20.5792 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file lh58791sup2.hkl _cod_data_source_block 1 _shelx_title ' jsr014_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.50 _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 69.35 43.07 9.42 o 3 0 0 4921.81 4992.56 322.07 o 4 0 0 19282.85 18491.39 675.73 o 5 0 0 1050.34 1206.32 61.18 o 6 0 0 663.86 887.92 35.74 o 7 0 0 11798.94 11424.43 180.19 o 8 0 0 14794.49 15203.77 236.81 o 9 0 0 3934.88 4149.89 83.73 o 10 0 0 7.00 6.75 29.40 o 11 0 0 5995.26 5890.17 137.87 o 12 0 0 2687.83 2859.87 79.69 o 13 0 0 5895.20 5983.71 214.85 o 14 0 0 324.23 331.36 50.75 o 15 0 0 937.11 927.65 61.34 o 16 0 0 384.32 412.70 82.10 o 17 0 0 2595.49 2706.15 124.68 o 18 0 0 122.82 19.47 152.25 o 1 1 0 5395.29 5400.64 55.54 o 2 1 0 5786.61 5976.75 61.65 o 3 1 0 56820.43 57970.91 598.03 o 4 1 0 2330.61 2363.31 38.88 o 5 1 0 28.75 29.30 11.56 o 6 1 0 13506.44 13776.33 158.45 o 7 1 0 4084.20 3589.08 58.72 o 8 1 0 20.19 31.32 16.26 o 9 1 0 153.71 112.09 19.96 o 10 1 0 14223.41 14154.07 172.47 o 11 1 0 9309.58 9501.19 124.59 o 12 1 0 260.30 282.01 34.35 o 13 1 0 4152.44 4085.38 80.83 o 14 1 0 4775.26 4812.05 86.73 o 15 1 0 1508.62 1517.82 57.20 o 16 1 0 13.10 70.78 47.32 o 17 1 0 809.30 739.84 71.37 o 18 1 0 2534.65 2428.27 93.69 o 0 2 0 37976.77 37211.26 488.33 o 1 2 0 5160.92 5045.75 54.50 o 2 2 0 1032.81 1155.10 33.86 o 3 2 0 14541.12 14673.05 157.26 o 4 2 0 13517.91 12983.89 163.91 o 5 2 0 5.30 17.31 12.76 o 6 2 0 3309.56 3772.09 52.23 o 7 2 0 5744.36 5620.49 76.18 o 8 2 0 6142.27 6148.91 78.43 o 9 2 0 188.55 191.73 22.54 o 10 2 0 1.37 -11.95 24.32 o 11 2 0 2824.92 2703.92 55.35 o 12 2 0 45.46 89.43 31.14 o 13 2 0 1041.08 1090.07 52.80 o 14 2 0 134.51 131.59 36.77 o 15 2 0 295.25 380.37 48.95 o 16 2 0 61.30 106.93 52.14 o 17 2 0 1216.87 1148.86 70.34 o 1 3 0 855.89 813.28 23.30 o 2 3 0 3419.73 3757.59 55.25 o 3 3 0 4762.20 4595.53 59.07 o 4 3 0 14.05 9.29 17.01 o 5 3 0 868.29 837.27 37.12 o 6 3 0 2511.64 2446.33 42.63 o 7 3 0 4562.72 4391.54 63.21 o 8 3 0 1.78 -19.48 21.18 o 9 3 0 29.69 68.47 22.90 o 10 3 0 1647.99 1596.33 45.05 o 11 3 0 2698.68 2644.83 61.35 o 12 3 0 11.19 -17.38 30.96 o 13 3 0 194.39 128.55 35.78 o 14 3 0 1484.34 1495.15 72.82 o 15 3 0 538.34 434.17 60.30 o 0 4 0 1747.12 1685.50 51.90 o 1 4 0 247.52 244.12 24.30 o 2 4 0 386.64 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91.40 125.43 24.71 o -8 3 1 780.28 802.70 30.46 o -7 3 1 320.47 353.53 21.86 o -6 3 1 5541.17 5531.17 76.83 o -5 3 1 87.67 82.07 16.09 o -4 3 1 50.17 55.92 15.12 o -3 3 1 7054.07 6907.51 96.27 o -2 3 1 2589.14 2362.54 37.06 o -1 3 1 9.27 9.30 12.61 o 0 3 1 251.42 274.26 23.21 o 1 3 1 16433.90 16391.95 189.43 o 2 3 1 4051.50 3699.72 60.00 o 3 3 1 2.05 -12.83 12.83 o 4 3 1 3980.35 3981.12 59.71 o 5 3 1 10573.05 10136.05 126.10 o 6 3 1 490.40 543.18 28.45 o 7 3 1 485.33 511.28 28.42 o 8 3 1 3160.91 3073.69 59.30 o 9 3 1 2799.13 2890.31 67.54 o 10 3 1 551.48 528.29 30.21 o 11 3 1 97.49 88.15 28.29 o 12 3 1 1103.59 1147.28 45.20 o 13 3 1 533.40 453.78 41.30 o 14 3 1 152.86 164.52 41.74 o 15 3 1 31.26 8.13 50.07 o -14 4 1 273.45 252.22 51.73 o -13 4 1 1522.93 1554.85 68.14 o -12 4 1 1371.02 1473.43 81.56 o -11 4 1 7.56 26.70 38.87 o -10 4 1 1176.40 1180.52 57.77 o -9 4 1 4905.69 5082.96 82.17 o -8 4 1 702.10 766.21 37.25 o -7 4 1 3.01 -27.01 27.01 o -6 4 1 3487.46 3528.34 64.96 o -5 4 1 6534.17 6528.42 85.96 o -4 4 1 118.36 110.26 20.71 o -3 4 1 7.73 -12.52 18.74 o -2 4 1 6188.88 6020.30 81.43 o -1 4 1 671.18 628.62 28.40 o 0 4 1 746.03 740.41 38.63 o 1 4 1 379.11 400.00 23.58 o 2 4 1 2702.64 2604.54 48.59 o 3 4 1 420.70 462.85 22.26 o 4 4 1 3040.17 2933.31 67.53 o 5 4 1 373.48 393.01 28.14 o 6 4 1 1479.44 1543.90 47.58 o 7 4 1 3681.44 3532.38 70.90 o 8 4 1 2348.65 2214.98 58.34 o 9 4 1 149.40 118.31 38.46 o 10 4 1 22.40 30.67 33.90 o 11 4 1 1977.63 2037.54 77.81 o 12 4 1 1262.92 1295.74 74.39 o 13 4 1 27.50 33.54 46.79 o -11 5 1 3.95 0.45 62.12 o -10 5 1 435.85 517.71 45.47 o -9 5 1 13.40 -19.97 42.81 o -8 5 1 684.12 725.07 42.06 o -7 5 1 14.22 53.77 34.57 o -6 5 1 3892.09 4011.71 67.29 o -5 5 1 695.78 654.67 32.34 o -4 5 1 83.61 59.05 29.35 o -3 5 1 2494.40 2524.74 79.98 o -2 5 1 2710.65 2744.97 57.75 o -1 5 1 17.13 40.29 22.57 o 0 5 1 272.62 281.24 27.46 o 1 5 1 4815.11 4733.37 77.78 o 2 5 1 1640.86 1619.51 47.12 o 3 5 1 16.13 -11.56 31.99 o 4 5 1 1622.53 1590.28 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