#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:38:15 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199155 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242185.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_2242185 _cell_angle_alpha 90.000 _cell_angle_beta 91.719 _cell_angle_gamma 90.000 _cell_length_a 8.9901 _cell_length_b 12.0059 _cell_length_c 14.9570 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7475 _cod_data_source_file is5469Isup2.hkl _cod_data_source_block I _shelx_title ' g77-4_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.11 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 46071.83 46068.99 138.49 o 4 0 0 40651.17 40070.86 144.51 o 6 0 0 2226.99 2333.51 31.11 o 8 0 0 2163.22 2136.36 74.76 o 10 0 0 20.59 58.21 39.64 o 12 0 0 318.97 8.53 114.41 o 1 1 0 78.53 85.91 4.61 o 2 1 0 2760.98 2841.93 27.10 o 3 1 0 1001.24 1012.06 15.05 o 4 1 0 8095.42 8044.70 43.65 o 5 1 0 472.68 478.31 12.06 o 6 1 0 4950.24 5111.96 33.92 o 7 1 0 371.62 374.45 26.77 o 8 1 0 3724.54 3817.18 67.56 o 9 1 0 35.53 788.64 56.20 o 10 1 0 1267.28 978.28 45.90 o 11 1 0 38.63 79.08 51.43 o 0 2 0 12943.73 13463.81 84.30 o 1 2 0 10405.58 10456.05 34.04 o 2 2 0 1321.59 1566.71 18.06 o 3 2 0 268.54 252.12 10.64 o 4 2 0 17644.30 17818.54 57.47 o 5 2 0 496.78 521.69 12.59 o 6 2 0 38.29 44.49 9.64 o 7 2 0 1927.20 1923.86 68.49 o 8 2 0 693.74 814.76 40.70 o 9 2 0 197.24 117.19 40.76 o 10 2 0 159.41 116.48 34.06 o 11 2 0 73.42 257.59 174.59 o 1 3 0 1261.20 1329.27 23.58 o 2 3 0 643.66 632.49 12.05 o 3 3 0 32.75 42.62 9.03 o 4 3 0 1355.43 1356.20 19.33 o 5 3 0 1619.92 1580.31 19.51 o 6 3 0 398.61 400.39 14.64 o 7 3 0 47.69 43.65 19.07 o 8 3 0 1103.62 1182.59 119.40 o 9 3 0 27.31 592.23 186.41 o 10 3 0 282.55 202.18 34.95 o 11 3 0 44.04 56.72 58.46 o 0 4 0 24513.28 25310.10 178.13 o 1 4 0 1314.79 1599.18 174.87 o 2 4 0 130.09 109.78 11.17 o 3 4 0 2099.42 2212.88 20.22 o 4 4 0 14620.74 14469.37 68.74 o 5 4 0 143.54 155.13 12.06 o 6 4 0 93.26 110.76 12.00 o 7 4 0 385.57 409.79 34.12 o 8 4 0 601.19 529.58 40.09 o 9 4 0 135.45 141.36 119.67 o 10 4 0 17.47 31.14 33.57 o 11 4 0 752.98 864.49 67.28 o 1 5 0 1311.07 1312.40 141.22 o 2 5 0 18.94 39.68 9.93 o 3 5 0 1371.54 1442.79 19.50 o 4 5 0 1582.45 1516.27 29.10 o 5 5 0 2.54 16.06 11.00 o 6 5 0 1005.38 1003.15 40.89 o 7 5 0 1288.50 1343.34 37.78 o 8 5 0 2250.28 2216.97 67.86 o 9 5 0 617.40 1201.25 226.03 o 10 5 0 608.28 508.09 50.20 o 11 5 0 710.35 691.86 170.83 o 0 6 0 8632.61 8912.15 86.31 o 1 6 0 2409.58 2209.13 574.48 o 2 6 0 2518.10 2441.44 30.86 o 3 6 0 4004.23 3740.34 33.16 o 4 6 0 788.73 755.03 16.50 o 5 6 0 1524.57 1502.67 85.55 o 6 6 0 25.51 27.10 13.48 o 7 6 0 2809.80 3067.13 48.79 o 8 6 0 621.33 705.43 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1 119.99 114.91 9.03 o 3 1 1 2280.98 2198.37 17.07 o 4 1 1 13.70 16.56 7.47 o 5 1 1 1405.70 1389.60 39.14 o 6 1 1 612.83 642.15 34.87 o 7 1 1 1665.96 1650.62 32.04 o 8 1 1 1908.85 1901.39 68.49 o 9 1 1 183.55 100.16 40.99 o 10 1 1 266.02 230.32 32.72 o 11 1 1 1104.87 1058.46 57.91 o -11 2 1 286.42 256.50 197.67 o -10 2 1 178.77 244.85 43.38 o -9 2 1 283.72 341.13 41.15 o -8 2 1 0.31 38.03 40.28 o -7 2 1 1979.29 2007.74 34.17 o -6 2 1 537.34 536.08 15.28 o -5 2 1 3921.27 4090.47 28.68 o -4 2 1 155.25 161.20 8.20 o -3 2 1 19.26 28.40 7.93 o -2 2 1 7026.46 7176.57 36.38 o -1 2 1 8243.63 8255.42 68.47 o 0 2 1 3709.52 3736.40 60.69 o 1 2 1 8290.67 8065.56 30.13 o 2 2 1 3634.92 3714.12 22.90 o 3 2 1 2510.32 2378.25 18.78 o 4 2 1 1662.34 1719.18 19.15 o 5 2 1 9175.87 9170.93 42.86 o 6 2 1 814.03 818.83 18.56 o 7 2 1 443.44 463.47 41.40 o 8 2 1 223.82 176.23 64.48 o 9 2 1 5761.14 5169.29 245.09 o 10 2 1 56.47 54.55 38.39 o 11 2 1 12.12 190.20 52.33 o -11 3 1 16.09 49.76 54.07 o -10 3 1 79.07 212.82 35.36 o -9 3 1 1715.80 1327.80 223.52 o -8 3 1 484.39 639.30 124.19 o -7 3 1 54.50 61.90 21.83 o -6 3 1 24.12 21.70 10.43 o -5 3 1 6489.61 6532.18 55.20 o -4 3 1 389.01 492.61 14.30 o -3 3 1 1549.89 1495.96 17.93 o -2 3 1 3689.91 3903.42 61.72 o -1 3 1 9579.40 9744.10 46.28 o 0 3 1 7276.65 7887.41 126.17 o 1 3 1 8643.60 8596.91 46.29 o 2 3 1 435.44 481.35 12.05 o 3 3 1 288.16 295.56 11.07 o 4 3 1 866.90 984.19 43.15 o 5 3 1 1190.11 1173.03 21.58 o 6 3 1 313.17 311.80 13.98 o 7 3 1 2.28 10.78 19.33 o 8 3 1 43.69 120.16 75.27 o 9 3 1 292.03 336.58 44.41 o 10 3 1 415.13 381.03 38.24 o 11 3 1 624.44 343.70 60.46 o -11 4 1 930.97 937.94 122.18 o -10 4 1 218.80 173.29 34.95 o -9 4 1 16.10 74.37 75.02 o -8 4 1 0.59 71.66 39.89 o -7 4 1 2679.16 2567.47 48.92 o -6 4 1 2386.26 2394.90 28.17 o -5 4 1 901.16 868.25 25.59 o -4 4 1 671.34 703.06 26.09 o -3 4 1 207.75 285.66 13.05 o -2 4 1 871.01 826.74 18.06 o -1 4 1 6406.85 6245.26 81.76 o 0 4 1 1295.51 1385.94 17.79 o 1 4 1 3649.44 3841.13 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778.62 721.61 82.00 o -6 11 1 785.54 778.43 40.78 o -5 11 1 999.95 1034.11 64.23 o -4 11 1 2759.79 2645.24 56.79 o -3 11 1 481.73 380.30 49.71 o -2 11 1 3912.85 3742.86 329.89 o -1 11 1 2448.48 2134.70 96.34 o 0 11 1 3262.77 3282.64 64.11 o 1 11 1 254.57 539.88 50.91 o 2 11 1 1986.55 2494.28 341.16 o 3 11 1 1354.45 1564.01 58.03 o 4 11 1 8.62 33.67 24.59 o 5 11 1 319.18 395.99 30.81 o 6 11 1 53.31 69.63 27.14 o 7 11 1 9.07 7.89 66.06 o 8 11 1 1009.05 1059.73 259.62 o -7 12 1 18.26 27.09 74.80 o -6 12 1 0.41 37.32 35.83 o -5 12 1 100.39 122.20 29.98 o -4 12 1 285.92 304.83 36.06 o -3 12 1 793.90 858.06 72.37 o -2 12 1 709.95 769.80 183.37 o -1 12 1 30.14 181.46 82.27 o 0 12 1 87.00 77.44 28.88 o 1 12 1 2227.32 1972.51 55.62 o 2 12 1 1432.70 1434.40 96.59 o 3 12 1 1581.36 1605.91 75.63 o 4 12 1 795.46 802.69 43.33 o 5 12 1 2215.21 2345.69 155.53 o 6 12 1 860.84 915.74 50.11 o 7 12 1 943.45 886.41 89.73 o -7 13 1 285.42 506.19 147.60 o -6 13 1 22.96 21.70 38.11 o -5 13 1 418.93 382.95 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