#------------------------------------------------------------------------------ #$Date: 2020-05-23 07:57:44 +0300 (Sat, 23 May 2020) $ #$Revision: 252310 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108614.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_2108614 _cell_angle_alpha 90.000 _cell_angle_beta 102.290 _cell_angle_gamma 90.000 _cell_length_a 5.0270 _cell_length_b 14.0470 _cell_length_c 9.2630 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file je5028Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.86 _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 0 100.90 125.24 8.51 o 2 0 0 43620.69 42290.74 369.71 o 3 0 0 1664.70 1681.31 42.66 o 4 0 0 18030.20 17401.78 279.44 o 5 0 0 128.56 138.13 53.27 o 6 0 0 4655.64 4243.91 328.86 o 1 1 0 1790.80 2364.80 31.06 o 2 1 0 440.77 632.09 20.81 o 3 1 0 1379.52 1550.23 30.23 o 4 1 0 1479.18 1426.52 55.37 o 5 1 0 350.86 369.54 38.00 o 6 1 0 260.16 267.13 40.94 o 0 2 0 11891.21 11657.93 193.10 o 1 2 0 724.64 790.71 16.44 o 2 2 0 412.45 198.20 12.20 o 3 2 0 1599.63 1696.62 44.81 o 4 2 0 3483.59 3341.61 90.37 o 5 2 0 203.00 179.05 31.32 o 6 2 0 463.60 466.34 55.29 o 1 3 0 3747.71 3224.58 29.34 o 2 3 0 222.18 268.58 13.91 o 3 3 0 514.56 386.83 21.70 o 4 3 0 184.48 191.91 27.41 o 5 3 0 229.46 298.37 50.63 o 6 3 0 1.64 29.94 27.41 o 0 4 0 265.91 150.04 11.40 o 1 4 0 0.88 12.87 4.99 o 2 4 0 4.95 38.07 6.17 o 3 4 0 210.29 292.95 16.50 o 4 4 0 94.40 155.58 19.71 o 5 4 0 731.37 819.25 50.61 o 6 4 0 304.64 301.09 43.86 o 1 5 0 9472.90 8797.88 102.07 o 2 5 0 911.97 967.84 23.13 o 3 5 0 13712.32 13539.05 117.21 o 4 5 0 636.47 648.69 28.55 o 5 5 0 5244.33 5141.91 138.27 o 6 5 0 58.16 86.31 30.37 o 0 6 0 7951.37 7974.20 92.39 o 1 6 0 2103.11 2318.95 30.36 o 2 6 0 4715.21 4746.49 57.60 o 3 6 0 22.74 43.76 11.40 o 4 6 0 3137.03 3038.29 95.02 o 5 6 0 103.57 133.11 30.34 o 6 6 0 0.90 4.77 54.53 o 1 7 0 14385.81 14067.66 107.11 o 2 7 0 3006.71 3097.63 46.56 o 3 7 0 2163.09 2090.45 49.67 o 4 7 0 717.93 774.51 54.46 o 5 7 0 472.72 540.27 50.50 o 0 8 0 4577.87 4530.80 83.01 o 1 8 0 720.35 718.28 21.54 o 2 8 0 1877.97 1734.26 39.63 o 3 8 0 238.99 261.91 20.96 o 4 8 0 792.57 887.84 57.10 o 5 8 0 1116.91 1190.22 84.18 o 1 9 0 2232.32 2007.85 60.89 o 2 9 0 0.33 17.26 7.34 o 3 9 0 1998.43 1928.72 51.23 o 4 9 0 891.23 886.96 52.39 o 5 9 0 751.16 713.43 68.08 o 0 10 0 1705.13 1608.23 54.12 o 1 10 0 894.82 846.63 45.88 o 2 10 0 1328.02 1394.32 49.88 o 3 10 0 361.47 472.51 36.50 o 4 10 0 901.21 907.94 54.73 o 5 10 0 849.28 898.08 76.44 o 1 11 0 186.46 219.46 23.05 o 2 11 0 3.05 41.79 16.87 o 3 11 0 372.28 376.05 34.48 o 4 11 0 1280.59 1251.24 75.26 o 5 11 0 1.71 62.73 35.82 o 0 12 0 1246.57 1234.96 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5810.84 5913.48 75.56 o -1 7 1 407.34 452.85 19.64 o 0 7 1 752.13 651.20 23.59 o 1 7 1 1653.46 1822.51 35.57 o 2 7 1 959.57 967.54 28.69 o 3 7 1 8.88 40.53 14.92 o 4 7 1 47.12 119.06 19.64 o 5 7 1 2.92 31.24 22.05 o -5 8 1 127.20 162.42 50.86 o -4 8 1 123.97 140.95 23.22 o -3 8 1 1342.89 1302.75 55.95 o -2 8 1 559.52 466.06 36.71 o -1 8 1 1437.08 1399.73 38.30 o 0 8 1 460.99 415.37 23.42 o 1 8 1 391.13 285.39 17.40 o 2 8 1 271.11 314.62 18.29 o 3 8 1 532.53 553.60 28.46 o 4 8 1 1983.66 1990.64 61.17 o 5 8 1 1301.34 1399.69 91.90 o -5 9 1 117.44 92.00 34.87 o -4 9 1 3195.38 3266.79 121.52 o -3 9 1 71.24 91.69 13.83 o -2 9 1 8477.73 8315.64 198.31 o -1 9 1 444.28 488.67 22.84 o 0 9 1 12516.61 12477.50 215.82 o 1 9 1 2920.93 3023.75 71.46 o 2 9 1 7068.08 6831.17 99.91 o 3 9 1 324.46 408.85 29.31 o 4 9 1 3325.90 3382.50 100.34 o 5 9 1 4.42 -3.08 28.32 o -5 10 1 1212.07 1308.97 119.20 o -4 10 1 202.00 189.97 28.21 o -3 10 1 2698.31 2748.81 74.96 o -2 10 1 651.84 664.95 32.55 o -1 10 1 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