#------------------------------------------------------------------------------ #$Date: 2016-06-11 05:09:20 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183348 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241709.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_2241709 _cell_angle_alpha 74.741 _cell_angle_beta 70.932 _cell_angle_gamma 89.095 _cell_length_a 10.6087 _cell_length_b 11.6692 _cell_length_c 14.3189 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file lh5813Isup2.hkl _cod_data_source_block I _shelx_title ' Ravell3M in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.58 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 56.59 51.03 2.08 o 3 0 0 11775.91 12263.98 285.40 o 4 0 0 32.92 18.04 2.30 o 5 0 0 4589.64 4801.54 96.84 o 6 0 0 2352.55 2470.88 51.50 o 7 0 0 4517.59 4807.27 98.00 o 8 0 0 4103.99 4223.94 101.89 o 9 0 0 179.89 178.25 9.39 o 10 0 0 204.77 204.07 10.63 o 11 0 0 1139.89 1121.09 37.56 o 12 0 0 30.54 34.94 6.04 o -12 1 0 76.68 83.06 6.71 o -11 1 0 989.08 963.78 52.68 o -10 1 0 4.40 8.41 2.86 o -9 1 0 2074.50 2012.34 57.82 o -8 1 0 993.26 939.51 24.69 o -7 1 0 125.43 130.82 7.36 o -6 1 0 7595.15 8155.47 164.02 o -5 1 0 1371.38 1411.01 33.66 o -4 1 0 92.18 60.40 4.28 o -3 1 0 3922.57 3944.10 88.64 o -2 1 0 1023.23 1001.88 28.72 o -1 1 0 9575.55 11444.14 439.02 o 1 1 0 1707.58 1672.87 50.22 o 2 1 0 2015.35 1935.69 54.11 o 3 1 0 202.40 219.13 5.65 o 4 1 0 111.99 89.12 3.18 o 5 1 0 5754.07 5934.78 119.58 o 6 1 0 2213.74 2313.25 80.55 o 7 1 0 2312.20 2232.40 47.09 o 8 1 0 1026.68 1036.66 23.86 o 9 1 0 301.64 293.18 10.83 o 10 1 0 590.56 580.64 23.38 o 11 1 0 2.43 9.94 2.85 o 12 1 0 692.41 704.30 32.39 o -12 2 0 184.37 200.24 11.19 o -11 2 0 23.72 31.35 4.98 o -10 2 0 487.54 484.39 19.06 o -9 2 0 1804.23 1789.42 44.39 o -8 2 0 6.11 6.57 2.11 o -7 2 0 3270.15 3344.27 79.25 o -6 2 0 4580.26 4932.11 100.42 o -5 2 0 131.62 120.70 6.16 o -4 2 0 3168.57 3164.28 64.62 o -3 2 0 1877.94 1949.76 59.56 o -2 2 0 1098.27 1299.90 52.44 o -1 2 0 17011.80 20285.87 404.29 o 0 2 0 3074.43 3740.81 76.37 o 1 2 0 14223.06 15754.29 314.36 o 2 2 0 8273.58 8766.38 175.21 o 3 2 0 2305.14 2218.96 45.32 o 4 2 0 931.01 946.90 20.60 o 5 2 0 39.03 28.38 2.13 o 6 2 0 3835.96 3968.59 80.95 o 7 2 0 1498.29 1538.30 33.39 o 8 2 0 8.73 11.46 2.51 o 9 2 0 789.06 767.26 22.47 o 10 2 0 300.15 293.64 13.18 o 11 2 0 215.01 214.15 10.91 o 12 2 0 713.09 768.53 39.75 o -12 3 0 152.45 183.00 14.02 o -11 3 0 458.53 458.89 27.41 o -10 3 0 1785.51 1723.18 43.85 o -9 3 0 1284.93 1250.98 32.83 o -8 3 0 1526.61 1482.58 63.67 o -7 3 0 1352.23 1389.38 34.81 o -6 3 0 9.39 7.87 1.98 o -5 3 0 3511.98 3862.61 88.45 o -4 3 0 6332.57 7372.08 165.34 o -3 3 0 73.18 86.91 6.61 o -2 3 0 5019.77 5570.83 153.22 o -1 3 0 25669.37 30763.25 612.50 o 0 3 0 10200.49 12416.76 247.57 o 1 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159.77 10.94 o 11 4 0 758.06 814.16 82.48 o -11 5 0 775.60 802.46 24.28 o -10 5 0 140.54 140.60 9.95 o -9 5 0 2758.91 2886.75 69.80 o -8 5 0 3441.40 3566.87 90.84 o -7 5 0 14.19 17.26 3.46 o -6 5 0 2598.68 2797.74 105.75 o -5 5 0 15.46 27.61 3.61 o -4 5 0 449.25 445.91 13.46 o -3 5 0 3208.68 3514.82 72.34 o -2 5 0 106.83 111.43 4.27 o -1 5 0 8602.30 10427.38 208.49 o 0 5 0 7237.33 8361.21 167.78 o 1 5 0 4551.75 4916.40 99.90 o 2 5 0 5550.73 6089.44 144.38 o 3 5 0 18.83 38.91 3.83 o 4 5 0 2889.45 2886.87 60.12 o 5 5 0 5253.51 5532.84 113.11 o 6 5 0 160.57 140.47 10.80 o 7 5 0 538.73 498.58 21.27 o 8 5 0 805.93 754.89 29.72 o 9 5 0 245.35 241.93 13.88 o 10 5 0 351.54 359.70 18.48 o 11 5 0 2.30 16.08 9.62 o -11 6 0 220.81 264.13 15.84 o -10 6 0 441.35 432.16 18.10 o -9 6 0 2827.46 2944.57 71.59 o -8 6 0 494.70 536.40 25.79 o -7 6 0 6.64 21.68 3.55 o -6 6 0 794.96 834.97 38.14 o -5 6 0 819.18 861.95 42.55 o -4 6 0 1283.94 1394.92 35.15 o -3 6 0 8.03 28.94 2.07 o -2 6 0 76.88 67.07 5.39 o 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42.20 6.94 o 2 9 0 1438.55 1467.65 40.75 o 3 9 0 1273.08 1245.07 35.53 o 4 9 0 903.21 829.10 25.75 o 5 9 0 64.69 88.51 11.48 o 6 9 0 14.53 25.53 5.51 o 7 9 0 426.76 424.96 21.69 o 8 9 0 123.23 147.05 11.38 o 9 9 0 372.03 369.98 20.80 o -9 10 0 1200.63 1098.41 32.03 o -8 10 0 94.18 91.00 7.93 o -7 10 0 573.62 579.27 19.20 o -6 10 0 1130.41 1046.87 29.69 o -5 10 0 948.33 854.24 25.16 o -4 10 0 398.61 377.66 21.39 o -3 10 0 1211.99 1177.84 41.70 o -2 10 0 390.94 419.48 19.78 o -1 10 0 2005.97 2092.97 66.47 o 0 10 0 17.00 26.02 4.33 o 1 10 0 523.64 519.52 18.59 o 2 10 0 62.01 60.71 8.80 o 3 10 0 910.31 863.04 35.72 o 4 10 0 1927.47 1883.93 66.10 o 5 10 0 52.12 65.07 8.64 o 6 10 0 580.92 547.17 26.26 o 7 10 0 373.81 350.82 19.82 o 8 10 0 170.20 203.51 14.46 o -8 11 0 653.61 610.75 20.63 o -7 11 0 734.84 725.12 29.67 o -6 11 0 96.52 87.09 9.31 o -5 11 0 358.25 337.82 17.79 o -4 11 0 1537.90 1451.35 49.83 o -3 11 0 381.66 428.90 20.61 o -2 11 0 612.82 657.08 37.60 o -1 11 0 520.63 551.84 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39.09 o -5 -9 1 7.61 21.51 6.49 o -4 -9 1 1071.68 1011.78 39.36 o -3 -9 1 140.06 139.34 8.06 o -2 -9 1 975.15 899.31 32.59 o -1 -9 1 977.79 934.53 28.11 o 0 -9 1 25.68 34.37 4.71 o 1 -9 1 1491.67 1519.76 41.70 o 2 -9 1 2337.67 2464.28 75.83 o 3 -9 1 1131.57 1162.65 31.45 o 4 -9 1 300.51 346.60 12.73 o 5 -9 1 34.87 32.56 4.62 o 6 -9 1 1444.12 1286.09 34.71 o 7 -9 1 1822.16 1765.84 45.92 o 8 -9 1 9.84 16.72 3.35 o 9 -9 1 104.62 132.22 7.62 o 10 -9 1 1.22 4.46 3.05 o -9 -8 1 291.44 279.58 17.04 o -8 -8 1 73.37 88.44 9.18 o -7 -8 1 379.65 370.70 19.74 o -6 -8 1 37.67 50.57 7.57 o -5 -8 1 1192.80 1131.55 42.52 o -4 -8 1 313.60 331.43 26.00 o -3 -8 1 8.32 20.94 3.70 o -2 -8 1 2915.10 2928.98 74.18 o -1 -8 1 847.04 849.40 25.32 o 0 -8 1 872.45 836.49 24.92 o 1 -8 1 2246.22 2374.52 59.04 o 2 -8 1 35.45 39.79 3.28 o 3 -8 1 980.81 965.56 29.16 o 4 -8 1 262.64 245.25 9.97 o 5 -8 1 203.09 209.81 9.16 o 6 -8 1 955.71 922.65 26.19 o 7 -8 1 329.00 290.27 12.48 o 8 -8 1 1390.67 1325.72 35.81 o 9 -8 1 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