#------------------------------------------------------------------------------ #$Date: 2016-06-18 04:18:25 +0300 (Sat, 18 Jun 2016) $ #$Revision: 183675 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241717.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_2241717 _cell_angle_alpha 90.000 _cell_angle_beta 91.433 _cell_angle_gamma 90.000 _cell_length_a 9.0360 _cell_length_b 6.1683 _cell_length_c 11.9601 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.6596 _cod_data_source_file wm5291Isup2.hkl _cod_data_source_block I _shelx_title ' ruiz2 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -9 0 570.40 548.42 57.04 o 3 -9 0 103.54 102.79 55.16 o 2 -8 0 504.79 422.44 55.78 o 4 -8 0 881.39 902.54 92.76 o 6 -8 0 450.11 507.05 67.69 o 3 -7 0 2149.03 2025.70 100.28 o 5 -7 0 557.02 533.67 44.51 o 7 -7 0 256.70 248.20 63.93 o 2 -6 0 2707.42 2640.64 68.63 o 4 -6 0 799.89 724.05 52.72 o 6 -6 0 933.36 904.10 61.03 o 8 -6 0 1022.93 1014.11 103.42 o 1 -5 0 2957.74 2831.19 61.60 o 3 -5 0 297.70 290.36 29.73 o 5 -5 0 731.91 703.06 42.80 o 7 -5 0 1056.13 1039.80 93.39 o 0 -4 0 62800.36 62676.46 1192.11 o 2 -4 0 2554.04 2483.34 48.86 o 4 -4 0 1659.58 1735.62 41.24 o 6 -4 0 1246.12 1301.92 57.13 o 8 -4 0 1939.88 2006.90 125.35 o 3 -3 0 7720.00 7921.15 115.40 o 5 -3 0 1468.72 1541.97 44.20 o 7 -3 0 1415.44 1347.89 75.34 o 9 -3 0 23.55 -26.32 53.90 o 2 -2 0 23933.20 23867.38 232.96 o 4 -2 0 1772.74 1595.99 34.84 o 6 -2 0 2222.28 2218.93 51.10 o 8 -2 0 1944.42 2096.13 100.60 o 10 -2 0 3762.54 3660.93 192.42 o 12 -2 0 2948.74 2905.05 225.64 o 1 -1 0 7470.79 7404.59 87.00 o 3 -1 0 5186.66 5252.68 70.77 o 5 -1 0 1086.73 1162.49 38.29 o 7 -1 0 2752.89 2711.15 77.27 o 9 -1 0 544.05 465.68 59.71 o 11 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173.04 63.26 o 1 5 0 2944.39 2859.42 58.94 o 3 5 0 313.86 290.82 45.75 o 5 5 0 752.43 819.09 49.96 o 7 5 0 1061.00 1045.57 69.85 o 9 5 0 226.24 135.40 46.80 o 11 5 0 43.09 43.17 55.47 o 2 6 0 2710.74 2781.58 94.01 o 4 6 0 802.37 701.98 74.58 o 6 6 0 883.12 857.12 55.64 o 8 6 0 930.76 905.36 70.14 o 10 6 0 1612.32 1474.85 234.10 o 3 7 0 2148.68 2089.01 92.76 o 5 7 0 559.26 656.22 78.35 o 7 7 0 251.01 107.18 62.68 o 9 7 0 51.16 86.49 77.09 o 6 8 0 438.21 389.85 74.58 o -3 -9 1 968.99 958.95 94.01 o -1 -9 1 7.25 15.04 36.35 o 1 -9 1 169.36 161.08 41.99 o 3 -9 1 292.76 236.92 60.80 o -6 -8 1 43.89 21.31 45.13 o -4 -8 1 817.57 965.84 97.78 o -2 -8 1 77.91 85.87 41.37 o 2 -8 1 1482.17 1372.61 80.85 o 4 -8 1 1517.24 1600.76 109.68 o 6 -8 1 1868.58 1905.99 107.18 o -7 -7 1 64.31 60.17 51.39 o -5 -7 1 1706.03 1715.27 66.90 o -3 -7 1 2068.41 2070.83 104.04 o -1 -7 1 804.02 700.72 44.50 o 3 -7 1 333.87 324.04 52.65 o 5 -7 1 85.60 91.57 31.77 o 7 -7 1 170.08 125.98 57.04 o -8 -6 1 2066.62 2183.02 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1176.91 29.06 o 5 -1 2 185.53 195.26 20.27 o 7 -1 2 10230.52 10467.75 171.96 o 9 -1 2 295.58 251.51 52.96 o 11 -1 2 12.48 -21.31 67.69 o 13 -1 2 5.65 13.79 83.36 o -12 0 2 1163.61 1187.17 106.80 o -10 0 2 1381.81 1474.34 86.67 o -8 0 2 18931.05 18964.96 276.74 o -6 0 2 1311.70 1248.72 46.87 o -4 0 2 2766.57 2644.00 45.67 o -2 0 2 14693.42 13383.15 116.96 o 2 0 2 2440.51 2387.11 37.28 o 4 0 2 1946.19 2240.92 39.34 o 6 0 2 7113.82 7133.17 110.60 o 8 0 2 358.32 357.19 59.23 o 10 0 2 3088.93 3361.20 131.13 o 12 0 2 2725.47 2622.34 149.98 o -13 1 2 229.89 49.64 58.82 o -11 1 2 31.07 10.62 85.87 o -9 1 2 1587.81 1445.51 75.49 o -7 1 2 194.53 145.52 30.03 o -5 1 2 2577.50 2527.90 64.37 o -3 1 2 4423.97 4670.26 78.11 o -1 1 2 30.66 43.84 8.93 o 1 1 2 1624.11 1642.45 26.39 o 3 1 2 1090.22 1149.35 31.87 o 5 1 2 210.99 182.96 25.91 o 7 1 2 10240.22 10496.43 212.94 o 9 1 2 312.55 242.36 49.82 o 11 1 2 13.75 -30.45 45.39 o 13 1 2 7.00 89.71 89.31 o -12 2 2 168.16 128.42 89.31 o -10 2 2 69.00 -18.60 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