#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:51:22 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199402 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108140.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_2108140 _cell_angle_alpha 90.000 _cell_angle_beta 108.337 _cell_angle_gamma 90.000 _cell_length_a 12.8992 _cell_length_b 7.6381 _cell_length_c 16.0851 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7848 _cod_data_source_file lc5089structure2sup3.hkl _cod_data_source_block structure2 _shelx_title ' ethanol_structure_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.78 _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 2 0 0 6053.58 5510.40 125.71 o 3 0 0 30546.97 31608.50 869.99 o 4 0 0 16214.30 18825.70 321.52 o 5 0 0 168.05 380.39 46.26 o 6 0 0 3803.01 3551.49 106.52 o 7 0 0 633.77 813.73 69.53 o 8 0 0 1871.70 1663.51 88.30 o 9 0 0 7.46 34.10 49.05 o 10 0 0 1086.62 1123.71 96.35 o 11 0 0 178.10 114.48 59.81 o 12 0 0 108.77 111.69 61.54 o 13 0 0 96.73 123.30 75.42 o 14 0 0 148.33 77.28 105.83 o 15 0 0 227.21 229.53 108.28 o 1 1 0 540.66 660.34 29.61 o 2 1 0 107.68 252.26 25.63 o 3 1 0 16155.18 15415.64 190.20 o 4 1 0 8424.21 9043.25 133.97 o 5 1 0 1169.26 1121.21 46.69 o 6 1 0 1430.51 1555.67 44.16 o 7 1 0 258.12 216.79 28.98 o 8 1 0 647.24 741.57 49.16 o 9 1 0 164.05 195.98 39.27 o 10 1 0 2.03 56.77 27.37 o 11 1 0 52.32 125.25 58.48 o 12 1 0 4.25 -0.23 41.82 o 13 1 0 11.56 66.96 44.87 o 14 1 0 5.32 12.47 55.44 o 15 1 0 33.14 265.69 75.42 o 1 2 0 296.57 149.27 35.68 o 2 2 0 1741.30 2310.64 76.32 o 3 2 0 8960.67 8270.43 121.36 o 4 2 0 931.50 930.14 48.93 o 5 2 0 11375.79 11052.73 161.14 o 6 2 0 1996.38 1992.63 65.88 o 7 2 0 341.25 275.47 42.55 o 8 2 0 741.97 778.52 52.13 o 9 2 0 825.15 839.90 59.61 o 10 2 0 691.70 615.78 56.59 o 11 2 0 335.38 232.55 47.57 o 12 2 0 179.51 94.21 47.57 o 13 2 0 475.64 423.42 56.82 o 14 2 0 120.34 72.34 57.88 o 15 2 0 158.95 118.61 75.72 o 1 3 0 20.34 22.59 17.99 o 2 3 0 419.17 537.81 71.99 o 3 3 0 892.11 926.58 91.62 o 4 3 0 234.07 374.29 37.02 o 5 3 0 398.31 438.57 41.90 o 6 3 0 75.35 33.74 34.45 o 7 3 0 194.82 224.16 43.36 o 8 3 0 499.50 581.85 50.72 o 9 3 0 325.14 267.26 52.01 o 10 3 0 11.26 8.81 38.69 o 11 3 0 0.10 -2.32 44.20 o 12 3 0 10.21 53.77 35.46 o 13 3 0 23.35 68.31 47.48 o 14 3 0 2.99 44.56 87.38 o 1 4 0 1149.89 1049.88 65.57 o 2 4 0 760.17 998.51 74.23 o 3 4 0 10487.03 10555.25 241.14 o 4 4 0 247.50 320.12 51.81 o 5 4 0 2420.29 2616.12 100.02 o 6 4 0 1600.37 1599.13 78.98 o 7 4 0 103.82 75.11 42.78 o 8 4 0 1371.19 1333.22 72.25 o 9 4 0 500.80 656.77 57.55 o 10 4 0 273.40 467.61 54.50 o 11 4 0 845.38 1016.28 76.41 o 12 4 0 53.87 -20.48 65.50 o 13 4 0 42.74 90.06 64.79 o 14 4 0 1.46 107.48 115.77 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40.75 o 9 2 1 284.51 286.21 41.62 o 10 2 1 88.71 40.67 34.06 o 11 2 1 0.39 -33.30 33.30 o 12 2 1 0.80 -38.90 38.90 o 13 2 1 0.04 3.37 44.11 o 14 2 1 13.77 149.40 63.72 o -15 3 1 128.04 94.13 118.86 o -14 3 1 19.58 -59.83 61.04 o -13 3 1 593.17 431.57 64.53 o -12 3 1 599.78 414.26 54.05 o -11 3 1 2.58 -26.45 48.46 o -10 3 1 1186.21 1166.02 73.80 o -9 3 1 1261.88 1423.01 85.42 o -8 3 1 112.66 43.59 41.68 o -7 3 1 878.88 878.16 58.13 o -6 3 1 443.60 492.70 45.62 o -5 3 1 1036.00 1175.25 56.96 o -4 3 1 8686.88 8246.45 123.17 o -3 3 1 3.20 -7.02 32.64 o -2 3 1 6426.48 6066.30 224.19 o -1 3 1 3661.92 3975.01 124.64 o 0 3 1 830.97 1120.90 86.99 o 1 3 1 4625.50 4987.41 116.30 o 2 3 1 5809.77 5437.07 132.66 o 3 3 1 4021.25 3926.72 101.04 o 4 3 1 4344.27 4197.70 98.01 o 5 3 1 3.86 -27.62 29.83 o 6 3 1 2394.41 2517.59 73.24 o 7 3 1 1246.53 1261.66 82.69 o 8 3 1 335.91 393.62 51.42 o 9 3 1 1341.06 1131.71 70.91 o 10 3 1 220.55 163.43 48.91 o 11 3 1 385.11 467.38 53.90 o 12 3 1 644.37 525.46 79.21 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