#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:52:33 +0300 (Fri, 07 Oct 2016) $ #$Revision: 186991 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020603.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_2020603 _cell_angle_alpha 102.919 _cell_angle_beta 103.564 _cell_angle_gamma 96.901 _cell_length_a 8.9547 _cell_length_b 11.3267 _cell_length_c 11.8011 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file yp3116Isup2.hkl _cod_data_source_block I _shelx_title ' rad269_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.36 _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 4 0 0 220.09 162.56 1.84 o 5 0 0 3961.99 3869.33 29.19 o 6 0 0 145.75 162.75 3.01 o 7 0 0 1142.72 1126.89 9.46 o 8 0 0 150.80 139.15 2.67 o 9 0 0 308.57 343.18 4.07 o 10 0 0 347.35 327.55 4.26 o -11 1 0 994.34 1006.15 9.41 o -10 1 0 259.99 264.55 3.67 o -9 1 0 854.08 915.33 30.62 o -8 1 0 1656.41 1606.67 13.25 o -7 1 0 78.53 78.96 1.89 o -6 1 0 5875.06 5758.38 43.17 o -5 1 0 1709.49 1738.92 13.55 o -4 1 0 2061.23 2010.05 15.37 o -2 1 0 1224.82 1458.03 10.99 o 4 1 0 3069.17 2797.92 28.47 o 5 1 0 422.51 370.63 3.58 o 6 1 0 5464.40 5390.61 40.51 o 7 1 0 2186.50 2147.61 16.96 o 8 1 0 923.72 966.77 8.67 o 9 1 0 1024.49 1000.27 10.22 o 10 1 0 239.11 223.77 4.27 o -11 2 0 26.39 27.33 2.09 o -10 2 0 1279.26 1285.12 11.22 o -9 2 0 181.07 171.01 2.74 o -8 2 0 108.05 111.19 2.05 o -7 2 0 119.58 112.46 1.88 o -6 2 0 383.98 412.45 4.00 o -5 2 0 2873.91 2889.50 21.98 o -4 2 0 1457.62 1529.97 11.98 o -2 2 0 1466.78 1407.75 18.52 o -1 2 0 581.91 773.83 10.46 o 1 2 0 1506.37 1610.03 12.37 o 2 2 0 38.65 11.99 0.67 o 3 2 0 2115.41 1988.30 13.03 o 4 2 0 394.19 634.34 6.74 o 5 2 0 5722.28 5750.41 52.89 o 6 2 0 752.77 834.32 8.97 o 7 2 0 2413.91 2316.83 26.47 o 8 2 0 89.90 86.85 4.03 o 9 2 0 1015.08 972.21 7.50 o 10 2 0 721.88 738.74 9.21 o -11 3 0 1191.92 1184.56 13.33 o -10 3 0 6.66 6.28 1.22 o -9 3 0 984.00 997.95 8.88 o -8 3 0 790.91 774.29 9.71 o -7 3 0 27.46 36.91 1.28 o -6 3 0 360.93 365.71 3.63 o -5 3 0 448.01 502.44 4.49 o -4 3 0 840.98 836.50 9.26 o -3 3 0 2487.05 2809.44 26.04 o -2 3 0 599.87 515.96 5.28 o 0 3 0 0.83 8.01 1.32 o 2 3 0 33.38 30.68 1.47 o 3 3 0 3987.02 3999.97 32.09 o 4 3 0 1132.63 1098.16 8.84 o 5 3 0 2.11 3.58 0.64 o 6 3 0 2195.68 2225.44 14.99 o 7 3 0 19.13 28.70 1.48 o 8 3 0 1007.54 1046.74 7.80 o 9 3 0 561.23 565.11 8.39 o 10 3 0 679.99 662.82 8.70 o -11 4 0 82.55 82.66 3.19 o -10 4 0 704.57 701.03 10.73 o -9 4 0 44.17 62.95 2.36 o -8 4 0 916.81 943.56 8.24 o -7 4 0 1168.59 1251.67 10.32 o -6 4 0 1095.99 1150.92 11.87 o -5 4 0 1785.77 1676.82 16.37 o -4 4 0 10.96 11.07 0.99 o -3 4 0 5651.79 5406.67 70.06 o -2 4 0 55.04 103.26 5.34 o -1 4 0 3020.12 3033.13 22.69 o 0 4 0 4132.75 3890.35 28.98 o 1 4 0 50.31 75.04 1.10 o 2 4 0 7792.42 7617.79 98.06 o 3 4 0 4.42 30.49 0.84 o 4 4 0 1130.33 1105.18 8.98 o 5 4 0 2349.25 2472.31 21.48 o 6 4 0 558.41 563.40 6.30 o 7 4 0 3502.62 3517.59 33.61 o 8 4 0 41.95 41.87 2.25 o 9 4 0 517.35 512.10 7.11 o -10 5 0 39.53 42.50 4.14 o -9 5 0 369.24 369.61 5.51 o -8 5 0 0.93 1.76 1.07 o -7 5 0 827.58 840.18 14.17 o -6 5 0 1551.62 1596.88 15.99 o -5 5 0 378.94 443.34 5.35 o -4 5 0 7794.03 7602.86 98.39 o -3 5 0 450.81 639.02 7.46 o -2 5 0 2695.61 2552.71 33.78 o 0 5 0 336.23 310.02 2.91 o 1 5 0 5702.18 5720.38 52.23 o 2 5 0 390.68 419.19 5.14 o 3 5 0 273.26 246.29 5.35 o 4 5 0 688.76 751.19 8.20 o 5 5 0 283.85 293.58 4.26 o 6 5 0 3054.72 3022.85 29.12 o 7 5 0 542.71 512.39 6.73 o 8 5 0 1199.30 1194.57 13.21 o 9 5 0 88.97 92.26 3.27 o -10 6 0 1227.90 1253.73 13.98 o -9 6 0 114.40 110.44 3.10 o -8 6 0 970.08 962.01 10.82 o -7 6 0 72.01 75.85 3.54 o -6 6 0 277.88 298.15 4.31 o -5 6 0 2316.04 2349.11 22.69 o -4 6 0 365.62 413.72 9.32 o -3 6 0 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7.85 o -4 10 0 752.50 758.14 8.90 o -3 10 0 2018.05 1994.04 31.11 o -2 10 0 253.12 242.39 3.01 o -1 10 0 486.89 483.24 4.87 o 0 10 0 650.42 623.34 5.95 o 1 10 0 1628.34 1682.21 13.79 o 2 10 0 1989.14 1990.17 16.12 o 3 10 0 287.15 295.26 4.85 o 4 10 0 1519.55 1525.88 16.26 o 5 10 0 194.36 206.66 4.45 o 6 10 0 620.20 616.08 8.50 o -8 11 0 10.31 10.15 1.73 o -7 11 0 211.18 195.44 4.30 o -6 11 0 914.14 866.30 10.44 o -5 11 0 1228.71 1191.10 13.25 o -4 11 0 1336.16 1311.27 14.14 o -3 11 0 285.40 275.61 5.01 o -2 11 0 1438.72 1486.32 12.37 o -1 11 0 928.80 914.09 8.25 o 0 11 0 1872.25 1920.08 17.49 o 1 11 0 7.29 11.03 1.50 o 2 11 0 184.79 190.64 3.07 o 3 11 0 176.99 184.87 4.00 o 4 11 0 43.96 36.97 2.81 o 5 11 0 1073.44 1057.36 12.52 o -7 12 0 9.08 4.98 1.67 o -6 12 0 107.44 116.27 4.25 o -5 12 0 168.65 155.28 3.91 o -4 12 0 517.39 524.40 7.24 o -3 12 0 319.21 304.52 5.08 o -2 12 0 0.18 2.67 1.46 o -1 12 0 635.59 644.64 6.42 o 0 12 0 477.40 476.27 9.48 o 1 12 0 599.72 598.96 6.22 o 2 12 0 297.77 325.25 5.47 o 3 12 0 39.43 44.74 5.94 o 4 12 0 1379.07 1414.06 15.79 o -6 13 0 251.13 224.26 7.57 o -5 13 0 854.10 833.17 10.48 o -4 13 0 158.90 157.66 4.00 o -3 13 0 32.40 30.84 2.42 o -2 13 0 265.03 277.73 7.19 o -1 13 0 23.44 30.64 4.14 o 0 13 0 264.57 257.89 3.85 o 1 13 0 516.13 515.65 7.28 o 2 13 0 258.45 256.62 5.12 o -3 14 0 196.78 207.35 4.70 o -2 14 0 0.56 1.08 1.75 o -1 14 0 323.14 327.24 5.74 o 0 -14 1 737.33 719.50 9.24 o 1 -14 1 95.93 106.34 5.34 o 2 -14 1 74.19 71.20 3.34 o 3 -14 1 518.95 537.77 7.78 o -2 -13 1 1.15 3.98 2.34 o -1 -13 1 1072.20 1032.56 9.56 o 0 -13 1 6.47 13.23 1.43 o 1 -13 1 447.34 425.20 6.36 o 2 -13 1 417.31 417.78 6.32 o 3 -13 1 5.00 4.84 1.85 o 4 -13 1 1126.23 1084.91 12.63 o 5 -13 1 76.30 64.46 3.27 o 6 -13 1 405.80 404.06 6.66 o -4 -12 1 115.36 110.12 3.75 o -3 -12 1 301.17 313.53 6.27 o -2 -12 1 16.00 18.38 1.49 o -1 -12 1 122.80 116.48 3.20 o 0 -12 1 1366.68 1370.71 11.76 o 1 -12 1 185.79 203.51 3.12 o 2 -12 1 756.19 752.86 9.09 o 3 -12 1 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