#------------------------------------------------------------------------------ #$Date: 2016-07-20 04:06:42 +0300 (Wed, 20 Jul 2016) $ #$Revision: 184526 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241768.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_2241768 _cell_angle_alpha 95.063 _cell_angle_beta 105.135 _cell_angle_gamma 107.647 _cell_length_a 6.8925 _cell_length_b 7.6352 _cell_length_c 8.0605 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8033 _cod_data_source_file xu5887Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.24 _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 1 0 0 47.40 32.58 3.06 o 2 0 0 7610.90 7635.44 31.99 o 3 0 0 23.37 20.64 1.47 o 4 0 0 141.45 165.96 6.63 o 5 0 0 0.86 0.62 0.27 o 6 0 0 5.26 6.11 0.76 o 7 0 0 5.35 5.50 0.94 o -7 1 0 6.92 7.80 0.78 o -6 1 0 102.42 87.72 4.08 o -5 1 0 6.54 10.99 0.97 o -4 1 0 32.33 36.63 5.52 o -3 1 0 7.05 7.20 0.73 o -2 1 0 1359.19 1210.49 6.36 o -1 1 0 834.27 963.56 14.40 o 0 1 0 2.03 0.38 0.29 o 1 1 0 3476.52 3122.25 19.87 o 2 1 0 52.97 41.50 1.92 o 3 1 0 235.24 247.32 5.83 o 4 1 0 45.76 40.31 3.10 o 5 1 0 1.52 1.65 0.33 o 6 1 0 0.20 0.48 0.45 o 7 1 0 3.04 2.44 0.54 o -8 2 0 9.87 9.99 0.63 o -7 2 0 2.48 1.97 0.57 o -6 2 0 3.83 2.89 0.55 o -5 2 0 1.21 0.24 0.30 o -4 2 0 34.29 32.10 3.62 o -3 2 0 6.88 9.15 2.26 o -2 2 0 0.02 0.09 0.13 o -1 2 0 14.39 18.81 1.15 o 0 2 0 1025.58 1035.25 8.40 o 1 2 0 1219.43 1233.32 10.71 o 2 2 0 144.48 166.34 5.52 o 3 2 0 128.37 110.93 5.20 o 4 2 0 4.08 3.82 0.37 o 5 2 0 11.80 13.43 0.92 o 6 2 0 3.66 3.84 0.80 o 7 2 0 0.89 0.65 0.22 o -8 3 0 3.12 3.75 0.42 o -7 3 0 37.16 33.23 1.78 o -6 3 0 2.21 3.62 0.92 o -5 3 0 81.58 90.75 4.12 o -4 3 0 24.80 31.30 3.82 o -3 3 0 0.09 0.25 0.57 o -2 3 0 807.67 854.53 23.84 o -1 3 0 785.52 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17.80 16.50 0.86 o 5 3 1 90.69 86.56 3.82 o 6 3 1 1.55 0.97 0.29 o -8 4 1 1.34 1.36 0.44 o -7 4 1 102.16 103.39 4.92 o -6 4 1 70.98 71.24 4.45 o -5 4 1 240.59 269.25 5.26 o -4 4 1 38.76 33.57 4.00 o -3 4 1 113.11 95.96 6.54 o -2 4 1 71.01 69.91 7.81 o -1 4 1 987.40 1040.78 15.86 o 0 4 1 23.27 30.67 3.05 o 1 4 1 7.14 5.95 1.88 o 2 4 1 50.04 57.06 1.78 o 3 4 1 1.56 3.13 0.37 o 4 4 1 0.48 0.45 0.14 o 5 4 1 1.15 1.46 0.44 o -8 5 1 12.32 12.07 1.11 o -7 5 1 0.41 -0.17 0.43 o -6 5 1 11.81 13.92 1.94 o -5 5 1 240.94 247.05 5.15 o -4 5 1 24.55 27.56 1.67 o -3 5 1 155.52 155.11 13.82 o -2 5 1 3.66 2.36 1.46 o -1 5 1 142.90 123.03 6.38 o 0 5 1 151.95 154.82 4.22 o 1 5 1 56.93 56.35 1.56 o 2 5 1 99.96 107.14 3.31 o 3 5 1 13.70 14.09 1.15 o 4 5 1 55.02 52.05 1.80 o -7 6 1 13.69 13.68 1.37 o -6 6 1 0.06 -0.05 0.33 o -5 6 1 158.84 164.84 4.37 o -4 6 1 0.04 0.21 0.21 o -3 6 1 380.80 416.57 17.03 o -2 6 1 0.02 0.12 0.33 o -1 6 1 169.94 172.11 6.79 o 0 6 1 22.09 24.17 1.26 o 1 6 1 368.15 377.06 5.92 o 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297.95 8.16 o 3 -7 2 30.21 27.64 2.52 o 4 -7 2 103.41 98.27 3.15 o 5 -7 2 43.88 40.73 1.92 o 6 -7 2 4.69 5.63 0.87 o -4 -6 2 0.49 0.43 0.16 o -3 -6 2 181.46 172.40 4.04 o -2 -6 2 19.18 16.34 1.26 o -1 -6 2 99.43 109.86 7.30 o 0 -6 2 5.92 4.49 0.92 o 1 -6 2 95.06 77.84 3.68 o 2 -6 2 21.53 16.39 1.75 o 3 -6 2 91.82 82.75 4.29 o 4 -6 2 0.56 0.52 0.33 o 5 -6 2 36.69 37.58 2.79 o 6 -6 2 0.11 -0.02 0.11 o 7 -6 2 13.58 13.04 1.11 o -5 -5 2 5.14 4.94 0.70 o -4 -5 2 0.26 0.68 0.30 o -3 -5 2 0.00 0.18 0.16 o -2 -5 2 0.13 -0.28 0.28 o -1 -5 2 0.06 -0.03 0.25 o 0 -5 2 12.42 11.98 3.58 o 1 -5 2 211.12 202.45 15.59 o 2 -5 2 48.20 45.00 7.77 o 3 -5 2 1.02 1.45 0.50 o 4 -5 2 1.80 1.82 0.63 o 5 -5 2 111.51 115.05 3.30 o 6 -5 2 11.79 11.57 1.37 o 7 -5 2 16.66 13.93 0.86 o -5 -4 2 9.44 10.15 0.89 o -4 -4 2 25.07 25.64 1.14 o -3 -4 2 319.03 329.30 5.36 o -2 -4 2 47.49 51.94 5.69 o -1 -4 2 1422.38 1563.24 27.77 o 0 -4 2 177.45 215.47 15.82 o 1 -4 2 195.62 271.40 10.63 o 2 -4 2 0.02 0.47 0.25 o 3 -4 2 8.16 13.78 2.91 o 4 -4 2 16.78 16.02 1.14 o 5 -4 2 25.86 25.40 2.22 o 6 -4 2 14.14 14.96 1.66 o 7 -4 2 0.44 0.45 0.16 o -6 -3 2 0.56 0.28 0.10 o -5 -3 2 54.09 49.98 2.26 o -4 -3 2 0.13 0.82 0.18 o -3 -3 2 132.30 126.12 8.99 o -2 -3 2 15.84 15.54 2.69 o -1 -3 2 36.96 52.31 6.08 o 0 -3 2 105.71 178.06 16.20 o 1 -3 2 0.44 0.25 0.28 o 2 -3 2 246.13 243.62 13.68 o 3 -3 2 25.67 27.12 5.54 o 4 -3 2 21.58 21.43 1.33 o 5 -3 2 2.24 1.45 0.58 o 6 -3 2 102.17 98.97 4.35 o 7 -3 2 0.04 -0.07 0.09 o -7 -2 2 0.06 -0.15 0.17 o -6 -2 2 27.94 27.69 2.34 o -5 -2 2 0.03 0.32 0.39 o -4 -2 2 83.40 98.32 2.76 o -3 -2 2 13.47 11.46 2.35 o -2 -2 2 13.65 11.97 2.04 o -1 -2 2 283.00 214.36 49.52 o 0 -2 2 3038.34 3851.40 97.07 o 1 -2 2 81.71 82.76 9.81 o 2 -2 2 203.68 193.81 11.02 o 3 -2 2 0.43 1.82 1.50 o 4 -2 2 138.50 143.49 5.57 o 5 -2 2 0.07 0.14 0.06 o 6 -2 2 12.21 12.56 1.04 o 7 -2 2 20.29 17.89 1.38 o -7 -1 2 19.59 17.91 1.71 o -6 -1 2 19.82 18.09 1.27 o -5 -1 2 2.96 2.60 0.51 o -4 -1 2 29.14 34.36 4.44 o -3 -1 2 1.43 0.83 0.48 o -2 -1 2 1119.02 1139.79 13.31 o -1 -1 2 156.41 148.72 7.36 o 0 -1 2 1.13 -0.03 0.30 o 1 -1 2 8.67 5.63 1.29 o 2 -1 2 22.85 20.79 3.35 o 3 -1 2 114.09 93.38 8.84 o 4 -1 2 94.81 92.64 18.40 o 5 -1 2 158.99 154.71 3.74 o 6 -1 2 0.21 0.32 0.17 o 7 -1 2 21.80 20.79 0.89 o -8 0 2 281.84 260.27 4.91 o -7 0 2 1.84 1.05 0.41 o -6 0 2 400.03 486.13 7.84 o -5 0 2 37.96 41.99 1.92 o -4 0 2 275.82 232.32 28.18 o -3 0 2 22.99 21.65 4.96 o -2 0 2 217.84 226.13 9.69 o -1 0 2 1.97 1.49 0.83 o 0 0 2 1318.99 1379.83 24.22 o 1 0 2 360.92 312.16 10.66 o 2 0 2 388.13 268.07 11.33 o 3 0 2 61.28 45.56 12.80 o 4 0 2 45.34 41.65 1.42 o 5 0 2 20.60 21.31 1.11 o 6 0 2 6.33 5.76 0.62 o -8 1 2 28.25 22.31 1.70 o -7 1 2 20.63 20.27 1.83 o -6 1 2 71.64 89.53 5.71 o -5 1 2 139.34 159.31 28.56 o -4 1 2 86.45 92.26 4.50 o -3 1 2 170.09 80.92 54.87 o -2 1 2 1149.49 567.48 91.25 o -1 1 2 129.26 117.79 14.31 o 0 1 2 479.70 484.99 14.30 o 1 1 2 268.22 236.32 10.16 o 2 1 2 20.30 18.32 6.45 o 3 1 2 92.95 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