#------------------------------------------------------------------------------ #$Date: 2016-08-17 04:35:07 +0300 (Wed, 17 Aug 2016) $ #$Revision: 185843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543901.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_1543901 _cell_angle_alpha 90.000 _cell_angle_beta 108.611 _cell_angle_gamma 90.000 _cell_length_a 16.4420 _cell_length_b 10.9910 _cell_length_c 11.7220 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file pk4008Isup2.hkl _cod_data_source_block I _shelx_title ' X574C OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 5 1 -15 534.79 589.74 102.09 o 7 1 -15 216.82 145.75 57.86 o 9 1 -15 30.80 33.01 53.86 o 6 2 -15 133.03 90.12 38.82 o 8 2 -15 204.40 203.31 46.02 o 0 0 -14 706.20 779.57 92.85 o 2 0 -14 878.30 1018.14 94.08 o 4 0 -14 664.50 682.06 140.11 o 6 0 -14 293.16 302.13 99.57 o 8 0 -14 608.39 435.89 130.86 o 10 0 -14 305.79 236.87 103.89 o 12 0 -14 1169.58 1154.79 237.47 o 14 0 -14 416.45 300.04 55.35 o -1 1 -14 136.68 130.53 47.87 o 1 1 -14 118.98 108.91 47.29 o 3 1 -14 192.74 274.06 67.45 o 5 1 -14 183.92 170.23 50.82 o 7 1 -14 75.46 41.72 52.20 o 9 1 -14 114.41 82.93 37.82 o 11 1 -14 202.83 167.03 46.37 o 13 1 -14 185.63 118.32 53.64 o 0 2 -14 469.21 427.64 81.11 o 2 2 -14 701.99 718.22 128.84 o 4 2 -14 490.54 486.53 70.42 o 6 2 -14 63.47 44.96 22.76 o 8 2 -14 50.27 53.95 34.40 o 10 2 -14 366.69 294.15 106.31 o 12 2 -14 956.59 885.64 225.27 o 1 3 -14 93.77 81.07 33.73 o 3 3 -14 336.11 311.78 60.34 o 5 3 -14 343.31 284.37 70.83 o 7 3 -14 560.99 467.56 87.38 o 9 3 -14 373.06 347.41 70.42 o 11 3 -14 15.17 -27.29 51.65 o 2 4 -14 2.26 17.16 24.55 o 4 4 -14 118.64 105.71 43.44 o 6 4 -14 214.28 232.78 61.57 o 8 4 -14 318.13 274.46 62.57 o 10 4 -14 80.37 68.84 47.78 o 3 5 -14 67.26 51.58 68.33 o 5 5 -14 215.29 161.05 42.47 o 7 5 -14 101.28 204.53 58.81 o 9 5 -14 184.26 300.26 67.09 o -3 1 -13 25.64 21.84 27.29 o -1 1 -13 168.11 92.46 45.97 o 1 1 -13 1892.23 1986.45 371.92 o 3 1 -13 587.60 644.58 105.02 o 5 1 -13 194.79 217.54 48.46 o 7 1 -13 33.95 15.39 22.40 o 9 1 -13 198.22 203.57 46.56 o 11 1 -13 753.90 855.07 86.97 o 13 1 -13 339.19 337.27 52.25 o 15 1 -13 15.27 17.05 13.45 o -4 2 -13 327.59 259.92 46.74 o -2 2 -13 599.55 668.37 117.02 o 0 2 -13 256.21 241.92 57.16 o 2 2 -13 378.83 280.17 50.75 o 4 2 -13 230.79 221.92 42.83 o 6 2 -13 1212.60 1059.18 173.06 o 8 2 -13 340.46 393.16 66.25 o 10 2 -13 991.91 1021.48 74.14 o 12 2 -13 394.00 368.51 56.50 o 14 2 -13 291.16 340.42 48.91 o -3 3 -13 229.19 261.37 70.63 o -1 3 -13 46.53 59.50 66.87 o 1 3 -13 42.85 32.61 37.10 o 3 3 -13 277.08 277.58 53.31 o 5 3 -13 289.30 319.56 53.54 o 7 3 -13 174.85 158.47 35.31 o 9 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763.03 242.17 o 0 0 -12 2157.02 2236.59 437.32 o 2 0 -12 4307.60 4701.58 787.46 o 4 0 -12 1613.91 1807.80 417.82 o 6 0 -12 1056.80 1211.18 137.89 o 8 0 -12 2559.75 2465.02 231.00 o 10 0 -12 988.48 1018.47 222.22 o 12 0 -12 1336.86 1307.98 278.73 o 14 0 -12 482.67 416.39 52.56 o 16 0 -12 358.62 206.48 70.93 o -5 1 -12 151.89 203.70 52.62 o -3 1 -12 257.98 373.21 56.64 o -1 1 -12 484.28 511.07 63.51 o 1 1 -12 1.83 18.91 47.69 o 3 1 -12 230.01 258.55 80.39 o 5 1 -12 166.46 115.61 32.14 o 7 1 -12 1447.56 1384.85 201.22 o 9 1 -12 213.46 188.93 40.34 o 11 1 -12 415.03 380.89 67.38 o 13 1 -12 274.43 303.56 66.41 o 15 1 -12 211.93 162.88 41.61 o 17 1 -12 55.51 74.49 28.19 o -6 2 -12 33.92 46.74 33.76 o -4 2 -12 3.96 4.72 43.90 o -2 2 -12 628.97 598.45 98.89 o 0 2 -12 572.79 699.58 80.60 o 2 2 -12 1133.54 1244.60 92.96 o 4 2 -12 131.05 75.71 28.67 o 6 2 -12 718.25 736.71 126.93 o 8 2 -12 497.61 445.24 86.34 o 10 2 -12 1488.34 1604.89 83.29 o 12 2 -12 699.30 684.02 93.17 o 14 2 -12 247.74 223.96 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45.35 o 15 1 -11 49.49 46.05 36.42 o 17 1 -11 892.23 672.00 113.67 o -8 2 -11 435.72 572.74 113.21 o -6 2 -11 644.69 693.73 77.06 o -4 2 -11 302.86 301.44 52.88 o -2 2 -11 1572.85 1503.91 267.90 o 0 2 -11 240.17 255.13 55.15 o 2 2 -11 1373.20 1364.23 138.59 o 4 2 -11 1464.38 1489.29 128.22 o 6 2 -11 2511.66 2554.24 176.54 o 8 2 -11 398.74 434.88 61.96 o 10 2 -11 608.09 553.71 62.60 o 12 2 -11 467.53 438.24 50.98 o 14 2 -11 883.05 926.58 53.42 o 16 2 -11 296.27 350.29 51.07 o 18 2 -11 242.03 204.02 35.64 o -7 3 -11 309.95 341.36 52.69 o -5 3 -11 136.58 112.34 73.89 o -3 3 -11 90.48 57.41 28.03 o -1 3 -11 196.89 129.69 44.79 o 1 3 -11 71.75 87.15 33.38 o 3 3 -11 109.44 73.66 34.00 o 5 3 -11 236.65 273.38 44.22 o 7 3 -11 112.69 89.83 23.61 o 9 3 -11 6.35 15.01 17.83 o 11 3 -11 288.49 237.95 25.71 o 13 3 -11 293.97 238.00 41.18 o 15 3 -11 405.70 412.38 73.82 o 17 3 -11 39.83 40.33 24.75 o -6 4 -11 395.63 450.94 131.69 o -4 4 -11 995.19 1218.89 155.03 o -2 4 -11 1081.94 1269.99 188.16 o 0 4 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