#------------------------------------------------------------------------------ #$Date: 2019-09-07 06:47:23 +0300 (Sat, 07 Sep 2019) $ #$Revision: 218064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021763.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_2021763 _cell_angle_alpha 78.970 _cell_angle_beta 82.579 _cell_angle_gamma 72.591 _cell_length_a 7.4159 _cell_length_b 9.5352 _cell_length_c 11.1583 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file yf3187exp_3343sup2.hkl _cod_data_source_block exp_3343 _shelx_title ' exp_3343 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.74 _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 2 0 0 2894.77 3187.14 112.38 o 3 0 0 3796.06 3820.90 79.53 o 4 0 0 625.32 814.52 39.69 o 5 0 0 1.06 -1.04 1.82 o 6 0 0 213.28 223.76 12.18 o 7 0 0 234.83 247.94 15.49 o 8 0 0 31.54 24.71 5.46 o -8 1 0 51.28 45.54 7.03 o -7 1 0 169.66 169.42 12.16 o -6 1 0 287.77 322.17 14.65 o -5 1 0 200.52 219.56 20.34 o -4 1 0 1007.84 1070.04 43.89 o -3 1 0 745.28 1002.67 40.66 o -2 1 0 96.35 102.45 11.47 o -1 1 0 1761.54 2058.21 23.52 o 0 1 0 3806.18 3570.18 30.84 o 1 1 0 207.11 247.13 7.90 o 2 1 0 2521.85 2374.51 28.15 o 3 1 0 464.09 503.21 16.56 o 4 1 0 2129.62 2056.43 36.07 o 5 1 0 15.89 15.04 3.29 o 6 1 0 520.32 593.28 19.95 o 7 1 0 203.47 217.63 14.75 o 8 1 0 0.05 2.60 1.56 o -7 2 0 375.27 381.47 23.79 o -6 2 0 4.88 5.98 2.21 o -5 2 0 886.67 934.60 31.47 o -4 2 0 555.11 670.39 38.29 o -3 2 0 492.24 460.74 30.17 o -2 2 0 805.23 724.22 61.59 o -1 2 0 3137.69 2932.49 31.03 o 0 2 0 3535.29 3357.69 39.63 o 1 2 0 1990.27 2023.53 27.75 o 2 2 0 10208.02 9351.18 83.84 o 3 2 0 5684.23 5614.73 147.57 o 4 2 0 118.21 179.53 10.19 o 5 2 0 323.27 399.76 18.07 o 6 2 0 380.52 469.95 15.01 o 7 2 0 106.84 98.68 9.81 o 8 2 0 37.13 33.68 4.77 o 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513.21 572.22 49.08 o 4 -7 1 126.94 168.64 11.53 o -8 -6 1 34.17 35.53 4.29 o -7 -6 1 126.70 146.90 13.80 o -6 -6 1 53.30 64.26 10.41 o -5 -6 1 171.31 176.38 9.34 o -4 -6 1 882.47 859.30 29.76 o -3 -6 1 322.16 304.64 15.68 o -2 -6 1 332.30 405.36 13.53 o -1 -6 1 1689.89 1732.53 47.24 o 0 -6 1 1303.10 1268.86 42.17 o 1 -6 1 138.33 164.91 15.89 o 2 -6 1 403.29 414.64 15.84 o 3 -6 1 942.81 1055.18 53.21 o 4 -6 1 103.43 123.97 10.37 o 5 -6 1 67.60 63.24 10.15 o -8 -5 1 79.49 87.21 10.15 o -7 -5 1 75.50 77.82 10.41 o -6 -5 1 16.78 20.27 3.95 o -5 -5 1 253.74 208.62 9.93 o -4 -5 1 492.66 476.51 20.96 o -3 -5 1 559.97 524.28 19.42 o -2 -5 1 23.75 18.43 2.44 o -1 -5 1 1493.76 1531.97 41.37 o 0 -5 1 1757.26 1560.36 38.58 o 1 -5 1 88.66 118.73 11.20 o 2 -5 1 1205.87 1058.28 59.31 o 3 -5 1 1319.82 1397.45 33.59 o 4 -5 1 110.40 136.64 10.51 o 5 -5 1 248.41 284.40 23.22 o 6 -5 1 61.13 72.87 9.89 o -8 -4 1 75.13 66.28 6.51 o -7 -4 1 16.77 19.30 3.55 o -6 -4 1 226.45 237.37 29.99 o -5 -4 1 542.07 533.50 20.00 o -4 -4 1 1835.85 1783.79 40.69 o -3 -4 1 0.11 0.78 1.04 o -2 -4 1 1481.82 1461.23 36.52 o -1 -4 1 4903.24 5217.81 41.05 o 0 -4 1 7.56 9.62 2.60 o 1 -4 1 4829.48 5093.01 239.64 o 2 -4 1 1241.09 1123.06 84.94 o 3 -4 1 535.77 379.55 36.17 o 4 -4 1 95.39 103.63 11.26 o 5 -4 1 152.89 142.78 16.67 o 6 -4 1 126.74 142.22 14.85 o -8 -3 1 27.35 28.38 9.23 o -7 -3 1 15.37 12.74 4.16 o -6 -3 1 100.79 97.89 7.29 o -5 -3 1 1730.67 1673.47 74.03 o -4 -3 1 1716.16 1834.34 42.28 o -3 -3 1 24.54 29.39 4.16 o -2 -3 1 2273.86 1932.04 28.75 o -1 -3 1 1422.84 1183.31 22.35 o 0 -3 1 581.14 643.89 10.78 o 1 -3 1 2656.49 2484.81 70.23 o 2 -3 1 2370.78 2020.36 191.16 o 3 -3 1 1504.61 1131.66 58.09 o 4 -3 1 267.15 323.67 31.84 o 5 -3 1 1792.69 2089.78 40.29 o 6 -3 1 366.79 365.23 19.47 o 7 -3 1 22.79 19.75 3.21 o -8 -2 1 56.10 61.02 10.54 o -7 -2 1 17.74 19.03 3.92 o -6 -2 1 535.40 606.72 25.99 o -5 -2 1 239.66 303.59 15.92 o -4 -2 1 83.78 135.32 14.71 o -3 -2 1 182.15 240.84 9.60 o -2 -2 1 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4 1 580.64 605.79 16.90 o 7 4 1 66.75 53.09 9.11 o 8 4 1 63.13 51.01 7.81 o -6 5 1 20.35 25.23 5.46 o -5 5 1 336.53 378.37 18.55 o -4 5 1 448.10 400.80 43.17 o -3 5 1 1.85 5.56 4.13 o -2 5 1 152.43 128.22 13.55 o -1 5 1 2512.84 2214.15 53.63 o 0 5 1 159.72 223.46 15.64 o 1 5 1 1146.57 1097.70 33.46 o 2 5 1 2345.67 2300.16 30.34 o 3 5 1 868.92 900.43 25.33 o 4 5 1 379.86 400.45 18.31 o 5 5 1 403.91 389.43 20.66 o 6 5 1 347.00 329.25 11.72 o 7 5 1 2.90 -1.30 1.30 o 8 5 1 19.44 23.41 4.94 o -5 6 1 170.76 224.71 18.77 o -4 6 1 27.96 28.61 4.77 o -3 6 1 18.21 40.68 5.16 o -2 6 1 1478.05 1663.33 37.32 o -1 6 1 911.10 1032.20 43.76 o 0 6 1 11.60 2.34 1.82 o 1 6 1 1236.09 1380.67 26.84 o 2 6 1 2310.06 2484.71 61.49 o 3 6 1 427.55 433.97 19.37 o 4 6 1 438.37 329.48 17.80 o 5 6 1 176.37 149.93 8.18 o 6 6 1 175.19 171.01 10.85 o 7 6 1 5.88 6.76 2.18 o 8 6 1 62.72 55.43 7.03 o -5 7 1 154.34 188.39 19.69 o -4 7 1 18.74 21.59 7.28 o -3 7 1 312.66 354.25 16.18 o -2 7 1 888.01 1107.33 35.97 o -1 7 1 182.17 236.58 31.00 o 0 7 1 26.37 15.87 5.72 o 1 7 1 913.67 1339.50 54.02 o 2 7 1 910.86 1050.04 34.65 o 3 7 1 14.82 28.08 5.20 o 4 7 1 342.95 423.15 18.81 o 5 7 1 254.97 270.83 11.37 o 6 7 1 82.28 66.89 10.15 o 7 7 1 79.48 102.55 12.23 o 8 7 1 101.41 118.25 11.46 o -4 8 1 6.21 7.54 3.38 o -3 8 1 112.56 114.74 33.20 o -2 8 1 182.58 210.26 13.05 o -1 8 1 4.24 0.36 2.21 o 0 8 1 11.44 15.79 4.11 o 1 8 1 1869.58 2085.69 172.39 o 2 8 1 42.86 59.66 10.67 o 3 8 1 112.17 108.09 6.78 o 4 8 1 143.26 131.24 7.77 o 5 8 1 206.59 229.09 13.65 o 6 8 1 3.74 7.28 3.12 o 7 8 1 28.12 26.53 5.98 o -3 9 1 118.94 177.45 17.20 o -2 9 1 87.93 62.77 19.40 o -1 9 1 3.25 1.24 2.73 o 0 9 1 448.59 391.57 63.19 o 1 9 1 1209.34 1397.58 43.36 o 2 9 1 4.03 4.93 1.77 o 3 9 1 360.50 382.19 16.32 o 4 9 1 137.42 152.69 10.89 o 5 9 1 25.45 31.40 4.87 o 6 9 1 23.47 25.75 5.72 o 7 9 1 26.29 32.51 5.72 o -1 10 1 14.82 3.12 5.20 o 0 10 1 172.48 73.77 15.90 o 1 10 1 124.48 41.94 11.98 o 2 10 1 0.10 -0.13 0.55 o 3 10 1 92.16 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