#------------------------------------------------------------------------------ #$Date: 2019-03-16 07:16:34 +0200 (Sat, 16 Mar 2019) $ #$Revision: 214148 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/07/1550753.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_1550753 _cell_angle_alpha 104.231 _cell_angle_beta 99.490 _cell_angle_gamma 100.705 _cell_length_a 8.1712 _cell_length_b 9.5435 _cell_length_c 11.9771 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wm4097Isup2.hkl _cod_data_source_block I _shelx_title ' PF in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.82 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 13532.99 13153.30 386.91 o 3 0 0 134.89 129.50 5.36 o 4 0 0 167.98 123.11 5.74 o 5 0 0 3457.17 3291.84 67.42 o 6 0 0 535.69 537.29 12.61 o 7 0 0 2945.43 2955.77 61.44 o 8 0 0 154.42 171.68 6.79 o -8 1 0 235.64 239.17 8.66 o -7 1 0 808.22 789.95 15.31 o -6 1 0 2100.58 2074.95 39.80 o -5 1 0 2698.24 2772.19 48.36 o -4 1 0 1881.41 1887.38 27.69 o -3 1 0 3379.64 3406.43 55.90 o -2 1 0 434.21 489.79 4.79 o -1 1 0 1387.00 1414.33 11.85 o 0 1 0 7715.62 6793.76 261.37 o 1 1 0 1432.69 1564.68 12.82 o 2 1 0 6888.00 7368.12 88.44 o 3 1 0 136.52 134.41 3.75 o 4 1 0 375.43 362.78 23.06 o 5 1 0 451.28 422.61 10.16 o 6 1 0 4.96 5.11 1.25 o 7 1 0 1301.51 1302.64 28.53 o 8 1 0 19.63 22.33 2.27 o 9 1 0 434.73 456.68 19.46 o -9 2 0 124.31 127.95 2.90 o -8 2 0 88.03 90.12 2.22 o -7 2 0 2.44 3.40 0.63 o -6 2 0 1334.07 1388.55 16.62 o -5 2 0 450.29 489.40 6.17 o -4 2 0 2269.76 2277.96 24.23 o -3 2 0 5.01 4.88 0.31 o -2 2 0 1891.82 2026.72 16.28 o -1 2 0 357.72 336.67 3.26 o 0 2 0 58.53 63.85 1.04 o 1 2 0 1701.62 1733.99 14.01 o 2 2 0 43.87 45.53 0.74 o 3 2 0 1407.77 1317.12 17.29 o 4 2 0 58.10 70.74 1.30 o 5 2 0 404.81 400.02 5.24 o 6 2 0 902.58 926.26 15.45 o 7 2 0 6.53 3.55 1.64 o 8 2 0 161.99 173.61 6.25 o -9 3 0 21.21 20.82 1.37 o -8 3 0 58.98 56.15 1.96 o -7 3 0 162.26 162.16 3.49 o -6 3 0 257.92 275.54 3.96 o -5 3 0 3093.51 3033.22 28.15 o -4 3 0 110.09 112.67 1.92 o -3 3 0 6369.86 6280.79 58.72 o -2 3 0 0.73 -0.43 0.29 o -1 3 0 965.95 992.62 8.72 o 0 3 0 1023.99 1050.99 9.21 o 1 3 0 42.52 59.52 0.91 o 2 3 0 4171.94 4116.02 34.42 o 3 3 0 2276.64 2319.76 25.25 o 4 3 0 1954.38 1935.89 21.95 o 5 3 0 435.76 424.74 4.85 o 6 3 0 17.54 19.25 1.22 o 7 3 0 10.28 9.15 1.04 o 8 3 0 36.62 43.06 5.53 o -9 4 0 217.15 225.31 6.28 o -8 4 0 303.09 307.27 6.11 o -7 4 0 401.01 406.85 7.50 o -6 4 0 165.00 159.64 2.44 o -5 4 0 2278.52 2267.38 23.01 o -4 4 0 222.59 236.48 3.03 o -3 4 0 5566.12 5487.72 51.54 o -2 4 0 853.97 839.12 8.97 o -1 4 0 5307.47 5356.29 47.62 o 0 4 0 7.97 7.21 0.67 o 1 4 0 273.64 238.19 2.75 o 2 4 0 837.06 747.39 9.20 o 3 4 0 148.32 146.92 1.75 o 4 4 0 6225.82 6333.57 73.84 o 5 4 0 6.35 5.55 0.79 o 6 4 0 1190.09 1214.24 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1012.03 1005.79 12.17 o 3 -8 1 335.19 338.38 6.64 o 4 -8 1 716.84 718.57 9.92 o 5 -8 1 147.10 157.72 3.03 o 6 -8 1 623.41 625.41 10.66 o 7 -8 1 173.41 182.27 4.74 o 8 -8 1 53.96 55.13 2.59 o -5 -7 1 287.07 286.10 13.44 o -4 -7 1 238.70 238.08 4.14 o -3 -7 1 400.34 380.27 7.31 o -2 -7 1 2322.91 2313.91 29.76 o -1 -7 1 51.54 46.78 1.47 o 0 -7 1 2965.34 2914.32 29.99 o 1 -7 1 154.87 159.87 2.85 o 2 -7 1 1125.19 1122.07 12.29 o 3 -7 1 205.50 204.87 3.14 o 4 -7 1 199.39 199.25 3.09 o 5 -7 1 781.67 801.80 12.24 o 6 -7 1 233.57 228.03 4.65 o 7 -7 1 617.70 622.35 11.17 o 8 -7 1 121.10 113.71 3.33 o -6 -6 1 113.93 118.33 3.05 o -5 -6 1 183.36 185.69 4.78 o -4 -6 1 467.59 461.03 9.27 o -3 -6 1 38.68 36.27 1.09 o -2 -6 1 790.73 758.77 8.34 o -1 -6 1 3.11 2.32 0.49 o 0 -6 1 1787.74 1738.76 16.13 o 1 -6 1 206.42 192.74 2.68 o 2 -6 1 1663.53 1623.94 16.08 o 3 -6 1 27.26 40.48 1.16 o 4 -6 1 199.01 178.87 2.62 o 5 -6 1 85.13 83.12 1.82 o 6 -6 1 5.46 3.95 0.97 o 7 -6 1 1596.51 1592.11 25.37 o 8 -6 1 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1.28 o -5 5 1 205.89 206.11 3.45 o -4 5 1 243.88 248.66 3.14 o -3 5 1 1774.08 1775.11 17.31 o -2 5 1 69.73 67.15 1.48 o -1 5 1 1509.66 1435.64 15.06 o 0 5 1 126.14 133.79 1.90 o 1 5 1 37.85 52.52 1.14 o 2 5 1 658.30 668.88 7.44 o 3 5 1 46.62 50.88 1.10 o 4 5 1 558.45 561.66 9.89 o 5 5 1 162.06 168.34 3.59 o 6 5 1 212.38 210.61 4.25 o -9 6 1 80.69 75.99 3.58 o -8 6 1 974.21 978.13 20.13 o -7 6 1 154.34 153.76 3.91 o -6 6 1 396.85 385.89 6.50 o -5 6 1 217.79 229.46 3.34 o -4 6 1 14.33 16.48 0.84 o -3 6 1 509.67 492.72 7.54 o -2 6 1 72.96 82.33 1.94 o -1 6 1 4711.55 4634.57 46.83 o 0 6 1 5.66 6.14 0.74 o 1 6 1 329.48 323.01 4.14 o 2 6 1 6.82 3.77 0.62 o 3 6 1 1.22 2.16 0.60 o 4 6 1 456.04 446.90 9.15 o 5 6 1 1.95 3.59 1.40 o 6 6 1 386.80 407.18 8.35 o -8 7 1 15.24 12.56 1.62 o -7 7 1 188.72 193.67 4.73 o -6 7 1 153.85 140.99 3.48 o -5 7 1 6.07 5.49 0.93 o -4 7 1 94.50 88.46 2.55 o -3 7 1 0.99 0.81 0.63 o -2 7 1 306.32 299.10 4.45 o -1 7 1 732.90 722.30 9.75 o 0 7 1 439.27 444.26 5.96 o 1 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