#------------------------------------------------------------------------------ #$Date: 2018-07-20 10:04:38 +0300 (Fri, 20 Jul 2018) $ #$Revision: 209165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242569.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_2242569 _cell_angle_alpha 66.034 _cell_angle_beta 78.882 _cell_angle_gamma 85.760 _cell_length_a 5.1225 _cell_length_b 10.4572 _cell_length_c 12.2167 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file sj5558IIsup3.hkl _cod_data_source_block II _shelx_title ' VS1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 366.08 402.22 2.39 o 2 0 0 4950.25 5488.38 31.22 o 3 0 0 3999.47 4347.73 25.55 o 4 0 0 0.99 2.74 0.69 o 5 0 0 3228.21 3314.61 28.63 o 6 0 0 31.60 41.58 3.63 o -6 1 0 319.13 340.10 7.81 o -5 1 0 1021.25 1033.30 10.20 o -4 1 0 2.18 3.76 0.63 o -3 1 0 2431.05 2428.19 14.37 o -2 1 0 1313.16 1383.36 8.80 o -1 1 0 203.35 220.26 2.84 o 0 1 0 2828.65 3089.62 35.01 o 1 1 0 958.45 1034.47 7.68 o 2 1 0 2687.29 2823.08 20.95 o 3 1 0 3423.28 3702.62 24.30 o 4 1 0 177.58 179.85 2.66 o 5 1 0 1413.90 1439.71 16.24 o 6 1 0 145.24 143.23 9.49 o -6 2 0 666.35 637.79 14.32 o -5 2 0 883.33 912.01 9.93 o -4 2 0 84.38 86.77 1.87 o -3 2 0 3761.41 3831.92 20.92 o -2 2 0 1253.43 1268.68 9.04 o -1 2 0 15908.89 15707.20 113.23 o 0 2 0 258.56 306.92 4.17 o 1 2 0 3169.43 3328.33 27.62 o 2 2 0 7944.81 8445.56 55.78 o 3 2 0 534.99 527.39 5.26 o 4 2 0 3554.59 3732.08 26.98 o 5 2 0 364.41 365.20 8.29 o 6 2 0 34.56 46.40 5.20 o -6 3 0 679.74 680.62 15.09 o -5 3 0 833.06 807.05 12.76 o -4 3 0 565.76 553.09 5.55 o -3 3 0 1743.59 1728.06 13.86 o -2 3 0 1476.53 1585.97 11.99 o -1 3 0 4170.27 4063.83 41.60 o 0 3 0 12227.02 12455.57 119.83 o 1 3 0 38.57 37.73 1.01 o 2 3 0 5606.85 5794.78 39.08 o 3 3 0 603.93 624.20 5.35 o 4 3 0 1802.86 1840.16 14.81 o 5 3 0 2135.28 2153.43 35.52 o -5 4 0 220.79 227.69 6.45 o -4 4 0 1153.92 1120.12 9.72 o -3 4 0 3870.59 3795.07 25.54 o -2 4 0 289.98 312.19 3.32 o -1 4 0 2576.11 2425.55 24.71 o 0 4 0 2597.93 2668.11 38.67 o 1 4 0 493.55 471.32 4.90 o 2 4 0 2010.19 1974.47 14.83 o 3 4 0 7.19 11.42 0.94 o 4 4 0 165.86 160.18 3.58 o 5 4 0 919.66 900.01 18.77 o -5 5 0 26.23 33.52 3.21 o -4 5 0 387.97 384.17 5.67 o -3 5 0 4248.70 4218.65 35.64 o -2 5 0 531.28 556.16 6.08 o -1 5 0 5203.37 5144.11 50.03 o 0 5 0 398.92 372.60 11.69 o 1 5 0 3127.72 3075.93 21.63 o 2 5 0 6240.00 6192.43 42.18 o 3 5 0 290.74 292.53 4.14 o 4 5 0 2688.30 2651.78 20.10 o 5 5 0 102.96 107.22 6.87 o -5 6 0 2.73 10.74 3.51 o -4 6 0 1276.43 1283.90 28.22 o -3 6 0 34.10 38.79 2.80 o -2 6 0 882.23 824.63 7.77 o -1 6 0 2830.20 2718.11 28.57 o 0 6 0 209.61 213.01 4.36 o 1 6 0 3477.44 3380.28 23.95 o 2 6 0 1558.54 1544.65 13.58 o 3 6 0 3.80 7.09 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31.31 o -1 -1 1 3829.38 3991.91 26.82 o 0 -1 1 16.08 10.21 1.37 o 1 -1 1 15532.39 15390.69 124.96 o 2 -1 1 3304.41 3363.12 22.90 o 3 -1 1 702.79 739.50 5.33 o 4 -1 1 4400.19 4523.67 26.89 o 5 -1 1 126.81 134.46 2.72 o 6 -1 1 935.19 955.18 18.54 o -6 0 1 286.57 291.56 10.04 o -5 0 1 98.22 107.82 3.61 o -4 0 1 3725.67 3932.41 23.84 o -3 0 1 872.83 979.85 7.58 o -2 0 1 1738.53 1811.98 12.40 o -1 0 1 5075.58 5685.86 35.88 o 0 0 1 8.84 1.83 0.59 o 1 0 1 5846.68 6193.81 39.08 o 2 0 1 1302.91 1424.17 9.86 o 3 0 1 1573.53 1653.98 10.21 o 4 0 1 1234.59 1248.37 9.27 o 5 0 1 14.96 19.60 1.33 o 6 0 1 584.89 607.55 13.52 o -6 1 1 1267.26 1252.95 22.10 o -5 1 1 817.46 851.92 10.95 o -4 1 1 1773.68 1800.25 12.23 o -3 1 1 165.26 185.96 2.22 o -2 1 1 1952.53 1986.93 12.74 o -1 1 1 14222.76 15625.21 81.56 o 0 1 1 2512.45 2551.99 16.35 o 1 1 1 727.55 772.67 6.69 o 2 1 1 281.44 276.25 2.42 o 3 1 1 2507.23 2654.93 16.13 o 4 1 1 2058.11 2126.13 14.53 o 5 1 1 465.19 475.05 5.95 o 6 1 1 897.43 936.56 15.24 o 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23.96 o 2 -10 2 1036.31 1039.22 18.45 o -3 -9 2 412.91 406.64 9.52 o -2 -9 2 79.84 86.21 6.23 o -1 -9 2 886.50 878.45 19.61 o 0 -9 2 40.52 49.04 2.80 o 1 -9 2 870.53 877.93 16.72 o 2 -9 2 498.99 512.23 16.57 o 3 -9 2 17.77 21.27 3.25 o -3 -8 2 224.52 227.63 8.26 o -2 -8 2 611.27 597.57 9.17 o -1 -8 2 1587.25 1568.34 28.25 o 0 -8 2 80.31 87.75 3.77 o 1 -8 2 1796.05 1781.59 21.27 o 2 -8 2 91.43 87.44 3.77 o 3 -8 2 376.65 380.56 17.93 o 4 -8 2 902.84 940.84 18.48 o -4 -7 2 975.50 957.85 14.02 o -3 -7 2 98.10 104.17 3.12 o -2 -7 2 1281.45 1240.76 17.17 o -1 -7 2 2035.12 2034.74 21.42 o 0 -7 2 13.46 14.24 2.24 o 1 -7 2 1989.60 1941.12 22.06 o 2 -7 2 811.95 798.67 11.00 o 3 -7 2 870.11 813.76 15.92 o 4 -7 2 738.68 753.79 16.78 o -4 -6 2 1083.48 1033.45 14.34 o -3 -6 2 5.05 9.25 1.26 o -2 -6 2 1532.24 1520.80 14.00 o -1 -6 2 1135.42 1135.18 10.76 o 0 -6 2 849.88 843.26 8.73 o 1 -6 2 1557.09 1431.58 16.62 o 2 -6 2 227.68 225.41 4.81 o 3 -6 2 583.55 579.42 9.04 o 4 -6 2 264.40 272.90 8.20 o 5 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