#------------------------------------------------------------------------------ #$Date: 2016-11-23 04:11:03 +0200 (Wed, 23 Nov 2016) $ #$Revision: 188632 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/46/1544651.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_1544651 _cell_angle_alpha 90.000 _cell_angle_beta 109.199 _cell_angle_gamma 90.000 _cell_length_a 8.9169 _cell_length_b 17.6360 _cell_length_c 11.7937 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8103 _cod_data_source_file bh4019Isup2.hkl _cod_data_source_block I _shelx_title ' JTM657_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.49 _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 1 0 0 7810.58 8163.64 121.58 o 2 0 0 6666.14 6815.90 86.69 o 3 0 0 3.30 2.37 0.23 o 4 0 0 162.92 138.84 2.14 o 5 0 0 1174.04 1207.36 17.17 o 6 0 0 0.27 0.77 0.38 o 7 0 0 591.66 563.05 9.44 o 8 0 0 1.03 1.08 0.62 o 9 0 0 14.14 17.76 1.06 o 10 0 0 140.18 136.49 4.65 o 1 1 0 1377.27 1281.68 13.52 o 2 1 0 1339.39 1305.82 11.74 o 3 1 0 41.02 35.12 0.45 o 4 1 0 559.66 538.72 5.47 o 5 1 0 40.26 41.00 0.65 o 6 1 0 387.12 391.21 4.04 o 7 1 0 602.05 564.84 7.02 o 8 1 0 1502.07 1572.07 16.32 o 9 1 0 501.62 506.57 7.53 o 10 1 0 3.99 4.56 0.60 o 0 2 0 1996.75 1869.43 27.93 o 1 2 0 504.48 448.80 4.61 o 2 2 0 15840.82 17443.07 178.48 o 3 2 0 17.14 19.34 0.31 o 4 2 0 96.19 100.94 1.16 o 5 2 0 322.98 331.57 3.30 o 6 2 0 268.47 277.61 2.88 o 7 2 0 243.22 250.27 3.06 o 8 2 0 11.83 13.32 0.68 o 9 2 0 208.04 218.63 3.02 o 10 2 0 0.03 0.31 0.49 o 1 3 0 11378.28 12087.51 123.44 o 2 3 0 22.28 23.06 0.35 o 3 3 0 2099.72 2053.00 20.43 o 4 3 0 12.15 14.27 0.38 o 5 3 0 37.87 39.60 0.64 o 6 3 0 4.39 4.88 0.35 o 7 3 0 470.44 466.56 5.57 o 8 3 0 146.01 140.00 2.48 o 9 3 0 4.49 3.98 0.53 o 10 3 0 233.06 243.21 4.87 o 0 4 0 1570.59 1329.09 18.66 o 1 4 0 5453.08 5437.48 58.37 o 2 4 0 2182.11 1994.13 21.00 o 3 4 0 239.56 251.83 2.54 o 4 4 0 944.52 1052.99 10.29 o 5 4 0 13.72 11.98 0.42 o 6 4 0 94.44 100.71 1.22 o 7 4 0 30.60 30.82 0.80 o 8 4 0 26.99 28.33 0.85 o 9 4 0 10.29 11.93 0.78 o 10 4 0 81.43 80.50 1.89 o 1 5 0 2273.71 2113.52 20.39 o 2 5 0 7276.00 7331.94 74.98 o 3 5 0 2286.37 2283.08 22.71 o 4 5 0 815.22 833.32 7.98 o 5 5 0 890.33 927.56 8.99 o 6 5 0 70.03 68.54 0.92 o 7 5 0 817.30 854.02 9.60 o 8 5 0 48.37 49.84 1.16 o 9 5 0 24.48 25.25 0.92 o 10 5 0 7.06 8.17 1.30 o 0 6 0 1297.31 1208.33 19.31 o 1 6 0 1240.17 1205.37 11.12 o 2 6 0 96.87 98.68 1.06 o 3 6 0 1737.09 1739.45 16.88 o 4 6 0 1133.90 1274.87 12.46 o 5 6 0 1197.99 1240.70 11.25 o 6 6 0 19.62 17.60 0.58 o 7 6 0 14.98 16.38 0.66 o 8 6 0 86.91 97.31 1.70 o 9 6 0 137.09 149.98 2.59 o 1 7 0 211.45 206.80 2.16 o 2 7 0 527.64 585.33 6.19 o 3 7 0 489.40 535.37 5.52 o 4 7 0 0.30 0.65 0.24 o 5 7 0 62.10 60.20 0.83 o 6 7 0 0.21 0.73 0.33 o 7 7 0 0.18 1.00 0.39 o 8 7 0 5.69 5.40 0.61 o 9 7 0 109.85 112.94 2.05 o 0 8 0 468.07 436.99 6.28 o 1 8 0 1.35 1.70 0.18 o 2 8 0 232.64 278.73 2.90 o 3 8 0 48.95 50.26 0.72 o 4 8 0 502.42 511.95 4.87 o 5 8 0 35.73 37.15 0.69 o 6 8 0 252.62 257.15 2.72 o 7 8 0 460.88 440.41 4.44 o 8 8 0 88.20 92.51 1.60 o 9 8 0 36.99 43.19 1.14 o 1 9 0 10.14 6.91 0.33 o 2 9 0 843.21 830.55 8.39 o 3 9 0 62.12 55.07 0.79 o 4 9 0 0.44 1.36 0.35 o 5 9 0 0.74 2.72 0.35 o 6 9 0 161.67 170.61 1.89 o 7 9 0 81.13 77.43 1.21 o 8 9 0 59.68 58.50 1.35 o 9 9 0 6.63 7.33 0.88 o 0 10 0 3713.06 3720.88 47.30 o 1 10 0 130.24 125.04 1.57 o 2 10 0 151.15 152.73 1.77 o 3 10 0 183.27 168.69 1.71 o 4 10 0 33.98 30.61 0.64 o 5 10 0 2.52 1.54 0.35 o 6 10 0 11.52 10.48 0.60 o 7 10 0 0.02 0.37 0.42 o 8 10 0 65.20 63.84 1.46 o 9 10 0 5.35 3.05 0.48 o 1 11 0 497.94 471.28 5.32 o 2 11 0 24.72 22.21 0.59 o 3 11 0 223.39 223.75 2.44 o 4 11 0 0.00 0.25 0.33 o 5 11 0 6.89 4.75 0.42 o 6 11 0 39.47 45.59 0.92 o 7 11 0 9.21 12.22 0.75 o 8 11 0 96.22 92.45 1.80 o 0 12 0 12.06 11.25 0.72 o 1 12 0 114.14 102.78 1.24 o 2 12 0 734.12 761.97 7.58 o 3 12 0 156.77 169.17 2.02 o 4 12 0 112.01 116.43 1.61 o 5 12 0 10.46 12.54 0.71 o 6 12 0 142.75 130.61 1.92 o 7 12 0 21.51 26.19 0.98 o 8 12 0 37.95 36.59 1.74 o 1 13 0 0.47 0.47 0.36 o 2 13 0 53.06 63.97 1.01 o 3 13 0 10.29 8.73 0.58 o 4 13 0 10.59 13.14 0.69 o 5 13 0 198.40 203.27 2.60 o 6 13 0 6.09 7.67 0.58 o 7 13 0 72.15 67.43 1.47 o 8 13 0 8.35 11.50 0.88 o 0 14 0 1090.84 1082.46 15.53 o 1 14 0 29.65 32.75 0.87 o 2 14 0 26.14 24.10 0.78 o 3 14 0 14.57 15.50 0.74 o 4 14 0 27.11 28.62 0.91 o 5 14 0 39.72 36.30 1.16 o 6 14 0 300.61 289.80 3.84 o 7 14 0 53.51 50.79 1.27 o 1 15 0 1487.84 1513.46 16.69 o 2 15 0 0.78 1.42 0.43 o 3 15 0 328.45 341.33 4.20 o 4 15 0 35.34 34.21 0.97 o 5 15 0 17.84 17.08 0.79 o 6 15 0 23.37 22.38 0.86 o 7 15 0 37.75 31.61 1.06 o 0 16 0 82.15 88.31 2.33 o 1 16 0 12.46 12.51 0.83 o 2 16 0 72.83 71.48 1.30 o 3 16 0 83.78 90.18 1.55 o 4 16 0 67.07 69.30 1.33 o 5 16 0 20.25 21.69 0.83 o 6 16 0 119.71 110.56 2.48 o 7 16 0 137.06 133.40 3.53 o 1 17 0 15.19 17.94 1.02 o 2 17 0 0.76 2.10 0.52 o 3 17 0 18.33 21.11 0.95 o 4 17 0 1.32 2.07 0.46 o 5 17 0 1.77 1.10 0.44 o 6 17 0 16.14 20.74 0.94 o 0 18 0 1682.75 815.24 35.18 o 1 18 0 121.43 42.08 7.43 o 2 18 0 7.40 5.63 0.74 o 3 18 0 6.76 9.98 0.89 o 4 18 0 4.53 2.48 0.50 o 5 18 0 8.15 13.69 0.79 o 1 19 0 19.05 1.42 0.75 o 2 19 0 0.54 0.14 0.59 o 3 19 0 0.35 0.30 0.54 o 4 19 0 5.32 5.20 0.63 o 5 19 0 3.72 3.94 0.58 o 1 20 0 0.03 -0.75 1.16 o 2 20 0 186.99 192.76 6.17 o 3 20 0 0.22 0.52 0.64 o 4 20 0 0.10 0.03 0.75 o -10 1 1 171.69 160.15 3.20 o -9 1 1 3.61 3.88 0.48 o -8 1 1 983.69 1019.87 10.71 o -7 1 1 963.29 984.30 10.62 o -6 1 1 38.25 40.95 0.74 o -5 1 1 14.10 13.22 0.43 o -4 1 1 266.86 257.97 2.76 o -3 1 1 1278.15 1222.90 11.85 o -2 1 1 740.31 694.43 7.12 o -1 1 1 1.66 2.09 0.10 o 0 1 1 2029.16 1832.77 20.67 o 1 1 1 1204.66 1109.62 11.03 o 2 1 1 20.50 17.92 0.24 o 3 1 1 2.32 4.02 0.19 o 4 1 1 51.79 54.16 0.67 o 5 1 1 67.50 70.38 0.93 o 6 1 1 81.09 79.22 1.14 o 7 1 1 41.11 40.39 0.90 o 8 1 1 0.37 1.03 0.39 o 9 1 1 95.15 93.94 1.80 o 10 1 1 1.78 1.24 0.61 o -10 2 1 0.00 0.46 0.47 o -9 2 1 70.38 73.63 1.29 o -8 2 1 716.53 732.32 8.03 o -7 2 1 310.46 302.02 3.50 o -6 2 1 136.06 131.56 1.69 o -5 2 1 0.58 1.19 0.22 o -4 2 1 177.95 175.55 2.06 o -3 2 1 3503.59 3434.63 35.13 o -2 2 1 4653.49 4785.90 51.13 o -1 2 1 6235.24 5986.45 57.81 o 0 2 1 3218.49 3078.60 33.52 o 1 2 1 18.04 17.14 0.27 o 2 2 1 6767.14 6708.03 61.79 o 3 2 1 1.35 0.70 0.13 o 4 2 1 31.17 31.38 0.55 o 5 2 1 80.93 80.12 1.00 o 6 2 1 437.55 455.78 4.56 o 7 2 1 95.21 91.43 1.39 o 8 2 1 3.38 3.79 0.62 o 9 2 1 1.75 2.86 0.48 o 10 2 1 74.10 78.14 2.40 o -10 3 1 269.93 262.43 4.80 o -9 3 1 10.52 10.80 0.72 o -8 3 1 0.19 -0.40 0.40 o -7 3 1 1605.00 1612.36 17.78 o -6 3 1 94.08 89.03 1.17 o -5 3 1 692.08 746.19 7.58 o -4 3 1 163.13 137.08 1.60 o -3 3 1 602.36 607.14 6.49 o -2 3 1 1910.74 1750.57 17.40 o -1 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55.49 49.63 0.96 o -5 11 1 305.73 269.42 2.99 o -4 11 1 197.04 203.69 2.13 o -3 11 1 78.59 82.22 1.09 o -2 11 1 278.72 259.47 2.90 o -1 11 1 886.42 908.38 10.06 o 0 11 1 1019.32 1007.12 9.62 o 1 11 1 416.37 439.99 4.99 o 2 11 1 0.41 1.24 0.37 o 3 11 1 87.51 90.25 1.19 o 4 11 1 16.98 15.37 0.62 o 5 11 1 141.63 138.36 1.79 o 6 11 1 630.32 625.89 6.90 o 7 11 1 8.00 10.91 0.71 o 8 11 1 23.59 19.18 1.00 o -8 12 1 276.49 266.91 4.55 o -7 12 1 184.71 169.71 2.49 o -6 12 1 368.29 346.99 3.77 o -5 12 1 62.34 58.42 1.03 o -4 12 1 13.30 12.38 0.63 o -3 12 1 279.26 291.38 3.11 o -2 12 1 163.88 148.60 1.88 o -1 12 1 32.37 32.63 0.85 o 0 12 1 224.96 214.80 2.15 o 1 12 1 47.82 47.27 0.81 o 2 12 1 278.74 274.51 2.85 o 3 12 1 28.75 31.61 0.78 o 4 12 1 210.82 227.26 2.58 o 5 12 1 17.17 15.91 0.75 o 6 12 1 52.03 61.85 1.12 o 7 12 1 154.22 146.17 2.43 o 8 12 1 1.44 1.24 0.54 o -8 13 1 0.03 0.27 0.47 o -7 13 1 60.44 63.14 1.42 o -6 13 1 89.13 88.47 1.45 o -5 13 1 40.84 40.55 0.95 o -4 13 1 12.63 12.08 0.68 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