#------------------------------------------------------------------------------ #$Date: 2017-01-14 04:17:32 +0200 (Sat, 14 Jan 2017) $ #$Revision: 190486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242021.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_2242021 _cell_angle_alpha 90.000 _cell_angle_beta 114.219 _cell_angle_gamma 90.000 _cell_length_a 6.8658 _cell_length_b 8.7614 _cell_length_c 7.2447 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.7001 _cod_data_source_file pk2593Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.90 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 33820.02 27075.72 145.00 o 4 0 0 8802.61 8280.85 77.40 o 6 0 0 2499.08 2486.60 28.86 o 8 0 0 768.37 800.33 34.06 o 1 1 0 15.51 17.14 0.97 o 2 1 0 17.23 17.60 1.34 o 3 1 0 47.34 44.99 2.16 o 4 1 0 123.55 118.87 3.09 o 5 1 0 152.38 151.26 4.22 o 6 1 0 239.49 241.12 7.49 o 7 1 0 216.21 231.14 9.44 o 8 1 0 228.49 234.47 11.77 o 0 2 0 4758.17 4756.99 58.57 o 1 2 0 11374.51 10644.56 164.07 o 2 2 0 2481.55 2414.97 26.92 o 3 2 0 6911.78 6611.02 35.16 o 4 2 0 433.09 441.00 4.50 o 5 2 0 3989.71 3977.48 23.78 o 6 2 0 53.76 62.92 6.32 o 7 2 0 1977.00 2025.63 23.18 o 8 2 0 12.20 17.83 12.70 o 1 3 0 6.63 11.50 1.23 o 2 3 0 153.08 158.85 2.68 o 3 3 0 9.15 9.38 1.61 o 4 3 0 135.60 143.59 4.51 o 5 3 0 165.76 162.89 5.71 o 6 3 0 100.31 107.54 7.19 o 7 3 0 336.74 340.37 9.97 o 8 3 0 52.15 52.38 11.94 o 0 4 0 7005.75 6757.40 42.50 o 1 4 0 764.80 742.09 8.04 o 2 4 0 5666.14 5482.14 35.97 o 3 4 0 937.55 916.77 9.27 o 4 4 0 3437.04 3402.49 29.52 o 5 4 0 756.87 755.67 8.40 o 6 4 0 1705.49 1723.34 23.97 o 7 4 0 507.33 525.38 12.11 o 8 4 0 668.46 678.62 19.03 o 1 5 0 80.35 87.27 2.65 o 2 5 0 98.65 98.26 2.71 o 3 5 0 205.70 209.09 4.79 o 4 5 0 243.28 243.74 7.16 o 5 5 0 73.46 69.38 6.54 o 6 5 0 240.50 243.88 8.69 o 7 5 0 4.19 6.11 9.71 o 8 5 0 175.03 196.43 14.69 o 0 6 0 6393.50 6167.25 39.79 o 1 6 0 1923.14 1823.26 23.95 o 2 6 0 4850.62 4653.06 56.18 o 3 6 0 1577.22 1550.93 12.61 o 4 6 0 2294.70 2259.16 16.02 o 5 6 0 952.67 934.90 12.79 o 6 6 0 870.12 871.33 13.41 o 7 6 0 424.52 417.71 15.17 o 1 7 0 49.01 48.45 4.21 o 2 7 0 1.30 1.99 4.91 o 3 7 0 285.07 280.94 8.25 o 4 7 0 5.16 6.78 7.56 o 5 7 0 317.88 313.98 11.13 o 6 7 0 7.72 9.08 10.22 o 7 7 0 196.65 188.59 14.53 o 0 8 0 13.31 15.93 6.15 o 1 8 0 2450.42 2467.74 51.10 o 2 8 0 22.11 25.09 6.34 o 3 8 0 2254.12 2138.60 61.74 o 4 8 0 133.03 130.12 10.93 o 5 8 0 1669.74 1595.71 23.19 o 6 8 0 197.79 196.33 12.49 o 1 9 0 9.92 9.65 7.09 o 2 9 0 45.73 47.68 8.49 o 3 9 0 59.51 55.38 10.83 o 4 9 0 110.22 112.50 12.22 o 5 9 0 87.24 76.96 13.41 o 6 9 0 108.72 110.57 14.98 o 0 10 0 2054.15 2245.05 46.17 o 1 10 0 67.19 83.01 9.58 o 2 10 0 1999.31 1988.54 48.99 o 3 10 0 16.62 22.69 10.49 o 4 10 0 1702.95 1595.33 50.17 o 5 10 0 1.01 0.43 14.10 o 1 11 0 7.39 15.83 13.01 o 2 11 0 39.43 43.02 12.33 o 3 11 0 43.89 46.38 12.45 o 4 11 0 77.24 86.09 13.75 o 0 12 0 107.09 135.87 20.00 o 1 12 0 1826.70 1954.44 54.65 o 2 12 0 105.48 114.65 15.19 o -9 0 1 60.18 69.40 18.54 o -7 0 1 36.46 39.18 13.28 o -5 0 1 9.09 9.78 3.84 o -3 0 1 20.82 20.36 2.21 o -1 0 1 376.49 423.39 3.55 o 1 0 1 1544.39 1624.03 17.96 o 3 0 1 2248.44 2313.20 14.31 o 5 0 1 1552.12 1598.14 16.18 o 7 0 1 875.25 890.91 18.17 o -9 1 1 991.95 1041.22 23.13 o -8 1 1 419.90 430.10 13.53 o -7 1 1 2674.13 2702.74 20.93 o -6 1 1 966.08 958.63 9.70 o -5 1 1 5204.23 5078.53 32.19 o -4 1 1 2115.82 2014.27 13.44 o -3 1 1 6273.18 6011.57 38.53 o -2 1 1 3629.87 3559.31 19.29 o -1 1 1 2301.60 2603.96 61.63 o 0 1 1 4148.49 4215.73 58.08 o 1 1 1 623.60 612.60 9.73 o 2 1 1 3350.11 3357.47 14.07 o 3 1 1 1091.04 1089.62 9.29 o 4 1 1 1452.90 1465.53 11.74 o 5 1 1 1304.55 1322.67 9.83 o 6 1 1 542.51 550.11 8.87 o 7 1 1 917.25 943.77 16.96 o 8 1 1 168.80 174.11 15.22 o -9 2 1 6.34 8.06 13.38 o -8 2 1 2.01 7.42 9.54 o -7 2 1 3.99 7.90 7.06 o -6 2 1 1.85 5.06 5.57 o -5 2 1 0.26 3.24 3.55 o -4 2 1 2.28 3.09 2.20 o -3 2 1 0.60 1.60 1.35 o -2 2 1 24.91 25.14 1.45 o -1 2 1 45.32 56.09 1.62 o 0 2 1 278.42 289.74 9.83 o 1 2 1 430.54 439.47 5.63 o 2 2 1 1332.11 1332.83 10.82 o 3 2 1 438.54 440.72 4.74 o 4 2 1 1614.24 1615.94 8.67 o 5 2 1 288.26 298.57 6.59 o 6 2 1 1045.33 1074.11 14.76 o 7 2 1 138.58 142.87 10.10 o 8 2 1 515.28 537.45 19.71 o -9 3 1 54.75 57.98 15.12 o -8 3 1 1162.95 1174.04 20.75 o -7 3 1 73.47 73.20 7.81 o -6 3 1 3006.16 2948.07 26.24 o -5 3 1 121.98 123.55 4.99 o -4 3 1 6967.41 6690.77 21.49 o -3 3 1 365.99 352.96 3.92 o -2 3 1 14451.81 13893.62 83.97 o -1 3 1 960.92 971.68 24.16 o 0 3 1 17843.97 16209.49 190.37 o 1 3 1 1571.84 1527.20 17.50 o 2 3 1 10615.21 10025.17 62.76 o 3 3 1 808.33 799.87 8.18 o 4 3 1 4448.27 4412.03 31.88 o 5 3 1 196.07 198.09 5.91 o 6 3 1 1595.34 1604.77 25.17 o 7 3 1 37.65 41.83 9.75 o 8 3 1 449.87 462.37 19.38 o -8 4 1 5.27 8.82 10.38 o -7 4 1 39.34 42.34 8.72 o -6 4 1 3.13 4.94 6.05 o -5 4 1 0.22 0.90 5.07 o -4 4 1 9.83 11.60 4.11 o -3 4 1 181.85 183.86 3.71 o -2 4 1 82.76 96.19 2.12 o -1 4 1 749.31 774.92 12.76 o 0 4 1 30.44 26.55 1.95 o 1 4 1 1010.62 975.20 13.09 o 2 4 1 614.54 616.43 5.55 o 3 4 1 917.79 896.25 7.94 o 4 4 1 866.14 854.02 8.44 o 5 4 1 721.64 704.31 9.04 o 6 4 1 575.38 588.96 11.64 o 7 4 1 491.62 490.20 13.76 o 8 4 1 226.18 254.94 16.07 o -8 5 1 8.94 6.90 10.57 o -7 5 1 2487.17 2464.43 43.21 o -6 5 1 0.16 3.37 7.33 o -5 5 1 4544.48 4466.97 44.89 o -4 5 1 14.61 20.10 4.68 o -3 5 1 6480.10 6369.38 56.42 o -2 5 1 80.49 86.44 2.27 o -1 5 1 7199.25 6909.02 69.69 o 0 5 1 115.60 106.68 2.33 o 1 5 1 5457.25 5361.61 62.11 o 2 5 1 51.90 48.69 3.19 o 3 5 1 3392.70 3275.05 28.66 o 4 5 1 21.85 26.09 5.55 o 5 5 1 1892.98 1854.65 15.49 o 6 5 1 5.58 7.49 9.51 o 7 5 1 846.12 858.58 21.50 o -8 6 1 77.36 75.84 12.76 o -7 6 1 38.98 45.46 9.64 o -6 6 1 13.30 11.97 8.11 o -5 6 1 0.74 -1.41 6.56 o -4 6 1 76.05 70.43 5.53 o -3 6 1 67.92 73.43 4.87 o -2 6 1 499.76 486.72 5.33 o -1 6 1 385.59 375.18 5.24 o 0 6 1 695.46 676.93 5.15 o 1 6 1 793.23 799.73 13.68 o 2 6 1 400.72 392.17 7.66 o 3 6 1 802.95 788.24 14.75 o 4 6 1 231.89 240.14 8.78 o 5 6 1 641.75 620.22 12.48 o 6 6 1 195.98 212.14 11.47 o 7 6 1 408.16 399.93 15.92 o -7 7 1 264.06 264.39 12.77 o -6 7 1 1886.03 1839.37 20.74 o -5 7 1 363.88 352.10 10.29 o -4 7 1 3290.39 3184.21 20.59 o -3 7 1 207.14 188.38 7.25 o -2 7 1 4995.01 4822.09 87.06 o -1 7 1 16.65 20.60 3.87 o 0 7 1 5719.47 5575.00 55.17 o 1 7 1 14.54 15.08 4.03 o 2 7 1 4215.94 4037.57 71.32 o 3 7 1 7.25 11.39 7.57 o 4 7 1 2191.26 2057.04 39.81 o 5 7 1 58.66 51.68 10.08 o 6 7 1 834.49 789.88 15.72 o -7 8 1 7.29 16.33 12.25 o -6 8 1 0.07 3.71 11.03 o -5 8 1 0.32 3.53 10.46 o -4 8 1 63.77 56.70 9.73 o -3 8 1 8.38 7.36 8.44 o -2 8 1 272.27 258.90 7.70 o -1 8 1 44.97 43.10 6.20 o 0 8 1 469.55 466.79 8.34 o 1 8 1 90.54 83.58 6.29 o 2 8 1 476.12 474.95 11.89 o 3 8 1 102.06 90.23 10.09 o 4 8 1 393.75 383.94 11.83 o 5 8 1 100.45 97.15 11.13 o 6 8 1 307.42 300.80 13.79 o -6 9 1 188.48 196.15 14.99 o -5 9 1 915.05 889.01 18.11 o -4 9 1 440.56 410.24 13.96 o -3 9 1 1805.15 1717.89 37.04 o -2 9 1 884.04 850.08 16.91 o -1 9 1 2913.16 2893.76 55.34 o 0 9 1 1229.69 1251.63 24.24 o 1 9 1 3008.51 2996.60 83.93 o 2 9 1 1056.73 1043.80 30.98 o 3 9 1 1848.07 1807.86 26.20 o 4 9 1 542.17 524.40 16.47 o 5 9 1 695.11 647.08 23.50 o -5 10 1 0.17 3.14 13.53 o -4 10 1 3.63 2.59 13.29 o -3 10 1 56.31 50.90 11.07 o -2 10 1 0.95 3.97 9.21 o -1 10 1 190.23 195.34 10.28 o 0 10 1 13.73 10.35 10.16 o 1 10 1 280.71 295.33 10.95 o 2 10 1 22.80 28.47 10.07 o 3 10 1 292.64 292.18 12.67 o 4 10 1 21.93 23.28 13.38 o -4 11 1 474.23 453.59 16.63 o -3 11 1 586.27 547.88 16.34 o -2 11 1 417.76 405.22 15.64 o -1 11 1 825.58 865.06 20.21 o 0 11 1 300.24 323.59 14.21 o 1 11 1 868.59 903.39 25.80 o 2 11 1 206.16 209.17 15.30 o 3 11 1 607.37 609.49 17.95 o -2 12 1 87.49 87.26 16.01 o -1 12 1 28.15 23.16 16.02 o 0 12 1 150.72 166.29 15.24 o 1 12 1 16.10 24.86 17.69 o 2 12 1 154.04 169.47 18.94 o -8 0 2 1851.78 1879.39 44.09 o -6 0 2 2905.96 2905.60 32.39 o -4 0 2 4734.62 4375.24 35.90 o -2 0 2 12297.40 11218.70 85.58 o 0 0 2 20596.04 19997.25 362.74 o 2 0 2 12391.14 12098.59 93.26 o 4 0 2 4303.76 4379.68 26.90 o 6 0 2 954.11 1008.03 20.36 o -9 1 2 2.09 2.92 12.69 o -8 1 2 57.75 58.30 10.60 o -7 1 2 6.81 10.00 6.19 o -6 1 2 300.77 305.90 6.50 o -5 1 2 183.47 189.46 4.11 o -4 1 2 1100.50 1101.64 8.44 o -3 1 2 1142.22 1122.08 7.87 o -2 1 2 3011.98 2967.53 32.44 o -1 1 2 3728.30 3771.41 50.92 o 0 1 2 4155.99 4171.61 74.46 o 1 1 2 3807.91 3889.23 43.19 o 2 1 2 2553.98 2555.67 17.14 o 3 1 2 1857.88 1873.03 11.11 o 4 1 2 1490.79 1523.91 12.99 o 5 1 2 957.51 959.37 9.27 o 6 1 2 877.82 924.50 13.76 o 7 1 2 464.76 477.25 16.12 o -9 2 2 1632.68 1674.36 31.33 o -8 2 2 65.99 63.02 9.48 o -7 2 2 3464.95 3435.94 29.27 o -6 2 2 30.08 31.35 4.92 o -5 2 2 5785.97 5570.52 28.43 o -4 2 2 15.57 14.65 1.79 o -3 2 2 7851.42 7558.03 40.66 o -2 2 2 150.29 140.65 3.78 o -1 2 2 7610.81 7567.30 97.74 o 0 2 2 1456.75 1448.95 22.39 o 1 2 2 3985.18 3852.65 29.33 o 2 2 2 1803.17 1802.26 13.56 o 3 2 2 1804.92 1828.20 19.23 o 4 2 2 645.30 659.01 7.96 o 5 2 2 769.08 795.14 10.26 o 6 2 2 118.26 127.21 9.25 o 7 2 2 263.15 271.65 14.29 o -9 3 2 11.38 11.36 12.23 o -8 3 2 5.00 9.71 8.48 o -7 3 2 3.25 4.61 7.28 o -6 3 2 49.86 53.04 5.38 o -5 3 2 160.38 169.15 4.54 o -4 3 2 141.96 143.13 3.48 o -3 3 2 1709.77 1687.56 13.36 o -2 3 2 243.96 305.16 10.10 o -1 3 2 5444.15 5798.50 125.67 o 0 3 2 541.56 559.66 9.44 o 1 3 2 5589.77 5385.88 86.00 o 2 3 2 578.12 568.41 4.82 o 3 3 2 3004.92 3038.62 23.57 o 4 3 2 474.89 481.56 8.09 o 5 3 2 1465.61 1506.14 23.02 o 6 3 2 294.95 300.91 10.93 o 7 3 2 739.82 739.13 17.25 o -9 4 2 504.03 533.79 16.78 o -8 4 2 1062.40 1062.28 15.80 o -7 4 2 911.48 931.04 12.21 o -6 4 2 2210.51 2173.41 16.13 o -5 4 2 1203.99 1174.10 10.64 o -4 4 2 3764.34 3637.75 22.01 o -3 4 2 1025.48 996.34 17.11 o -2 4 2 5034.79 6047.54 144.28 o -1 4 2 523.52 514.87 9.50 o 0 4 2 4248.42 4277.38 59.37 o 1 4 2 424.03 416.49 6.33 o 2 4 2 2262.46 2172.61 24.88 o 3 4 2 300.41 295.74 5.38 o 4 4 2 965.95 961.71 10.71 o 5 4 2 168.28 175.86 10.09 o 6 4 2 337.90 348.92 13.48 o 7 4 2 81.04 90.11 14.18 o -8 5 2 97.22 98.07 10.94 o -7 5 2 63.95 68.37 8.32 o -6 5 2 348.29 356.82 8.63 o -5 5 2 34.88 40.63 5.57 o -4 5 2 810.15 824.65 7.53 o -3 5 2 28.81 30.78 3.36 o -2 5 2 1375.61 1486.04 23.52 o -1 5 2 241.12 241.84 4.76 o 0 5 2 1665.01 1723.33 18.52 o 1 5 2 118.52 121.03 3.55 o 2 5 2 1794.51 1734.60 35.60 o 3 5 2 0.10 0.14 7.01 o 4 5 2 1514.69 1488.76 24.51 o 5 5 2 33.09 32.89 9.86 o 6 5 2 988.19 982.43 20.33 o 7 5 2 27.68 29.24 14.52 o -8 6 2 525.20 518.67 13.59 o -7 6 2 485.02 493.25 11.58 o -6 6 2 885.52 909.53 11.68 o -5 6 2 988.45 1002.75 10.09 o -4 6 2 1478.59 1500.95 12.30 o -3 6 2 1492.98 1541.32 17.88 o -2 6 2 2378.80 2414.31 31.94 o -1 6 2 1477.25 1480.64 15.67 o 0 6 2 3141.17 3083.25 44.04 o 1 6 2 989.93 1004.65 18.69 o 2 6 2 2535.49 2483.01 37.48 o 3 6 2 490.52 476.76 17.75 o 4 6 2 1175.26 1106.04 24.03 o 5 6 2 207.83 201.63 11.57 o 6 6 2 352.38 364.72 14.90 o -7 7 2 120.24 118.09 11.24 o -6 7 2 64.08 67.70 8.79 o -5 7 2 274.90 289.76 9.13 o -4 7 2 92.66 93.13 6.31 o -3 7 2 434.13 448.65 8.82 o -2 7 2 95.98 88.20 5.99 o -1 7 2 597.31 617.13 8.73 o 0 7 2 78.20 74.90 4.40 o 1 7 2 934.09 954.42 18.61 o 2 7 2 64.54 66.96 6.31 o 3 7 2 1258.11 1194.95 22.17 o 4 7 2 54.19 62.71 9.04 o 5 7 2 1103.44 1038.93 24.70 o 6 7 2 41.57 42.53 13.58 o -7 8 2 1282.82 1262.11 19.05 o -6 8 2 315.99 327.69 13.66 o -5 8 2 2179.27 2119.11 20.95 o -4 8 2 430.10 411.87 11.61 o -3 8 2 2631.02 2564.81 38.36 o -2 8 2 222.91 217.29 7.69 o -1 8 2 2126.75 2100.37 33.73 o 0 8 2 19.86 24.52 5.15 o 1 8 2 1246.70 1265.01 33.77 o 2 8 2 10.84 14.03 8.09 o 3 8 2 624.70 606.76 11.62 o 4 8 2 6.12 3.16 10.23 o 5 8 2 307.79 295.91 13.37 o -6 9 2 68.68 70.91 14.17 o -5 9 2 47.18 54.87 11.92 o -4 9 2 206.87 195.88 12.71 o -3 9 2 142.74 133.45 10.10 o -2 9 2 406.85 395.54 11.24 o -1 9 2 304.59 294.74 8.95 o 0 9 2 610.78 637.84 11.46 o 1 9 2 448.95 462.92 13.22 o 2 9 2 755.81 740.43 28.76 o 3 9 2 460.52 469.30 16.36 o 4 9 2 690.00 667.22 18.90 o 5 9 2 349.38 315.30 17.56 o -5 10 2 25.57 31.50 14.60 o -4 10 2 2181.34 2064.66 43.10 o -3 10 2 6.01 3.31 10.19 o -2 10 2 2185.91 2093.90 52.81 o -1 10 2 5.72 18.14 11.38 o 0 10 2 1443.25 1519.02 36.44 o 1 10 2 40.13 49.18 11.48 o 2 10 2 716.36 714.63 29.15 o 3 10 2 38.97 50.17 12.90 o 4 10 2 337.01 339.17 16.13 o -4 11 2 188.68 183.10 14.64 o -3 11 2 123.28 121.98 12.05 o -2 11 2 258.07 264.76 14.12 o -1 11 2 158.18 180.68 13.84 o 0 11 2 342.25 352.69 15.60 o 1 11 2 207.11 203.48 17.30 o 2 11 2 415.90 420.26 16.36 o 3 11 2 241.16 239.00 15.30 o -2 12 2 132.94 134.84 17.51 o -1 12 2 1113.91 1129.10 28.76 o 0 12 2 101.27 128.12 17.07 o 1 12 2 900.36 963.78 24.91 o -9 0 3 135.61 142.93 17.25 o -7 0 3 494.97 495.34 13.64 o -5 0 3 1394.06 1340.75 15.82 o -3 0 3 3318.68 3342.71 22.02 o -1 0 3 4821.24 4781.61 25.61 o 1 0 3 5279.17 5303.90 94.96 o 3 0 3 4126.84 4140.69 42.79 o 5 0 3 2468.22 2416.03 39.11 o 7 0 3 1208.26 1119.44 36.72 o -9 1 3 713.20 723.98 15.69 o -8 1 3 390.59 403.89 11.36 o -7 1 3 1737.26 1754.95 13.69 o -6 1 3 631.93 612.53 7.94 o -5 1 3 3866.24 3903.24 29.54 o -4 1 3 984.66 963.54 7.22 o -3 1 3 6046.98 6112.44 58.86 o -2 1 3 1283.44 1235.50 7.95 o -1 1 3 3789.91 3901.48 36.24 o 0 1 3 1455.77 1455.93 22.71 o 1 1 3 658.26 668.38 7.64 o 2 1 3 804.47 793.78 7.58 o 3 1 3 33.81 35.46 4.03 o 4 1 3 250.40 269.39 7.52 o 5 1 3 4.36 9.10 8.52 o 6 1 3 59.15 59.15 12.48 o 7 1 3 2.93 7.12 16.50 o -9 2 3 10.26 8.83 11.32 o -8 2 3 713.92 723.32 12.30 o -7 2 3 64.90 67.01 6.96 o -6 2 3 2081.87 2027.09 11.64 o -5 2 3 226.96 234.27 4.27 o -4 2 3 3987.38 3915.03 23.18 o -3 2 3 471.55 497.62 4.61 o -2 2 3 4369.47 4473.32 59.59 o -1 2 3 752.94 786.26 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