#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108323.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_2108323 _cell_angle_alpha 90.000 _cell_angle_beta 93.217 _cell_angle_gamma 90.000 _cell_length_a 14.7689 _cell_length_b 5.2518 _cell_length_c 17.2537 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7901 _cod_data_source_file aw5013PI44sup24.hkl _cod_data_source_block PI44 _shelx_title ' pi44 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.73 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5801.56 5670.15 141.07 o 3 0 0 3368.12 3114.49 78.20 o 4 0 0 14397.21 16387.76 465.50 o 5 0 0 58764.97 65954.72 2002.90 o 6 0 0 1143.03 1417.51 33.17 o 7 0 0 5941.63 5837.24 204.93 o 8 0 0 4004.66 4064.77 115.74 o 9 0 0 3828.93 4331.40 96.71 o 10 0 0 7935.09 8815.17 192.95 o 11 0 0 1896.31 2078.41 50.26 o 12 0 0 9447.69 9879.13 217.79 o 13 0 0 2908.42 2850.30 82.62 o 14 0 0 2167.93 2250.67 67.82 o 15 0 0 1517.78 1648.39 63.63 o 16 0 0 1013.57 997.37 42.05 o 17 0 0 3972.94 4213.14 122.87 o 18 0 0 277.69 173.74 25.05 o 1 1 0 8771.35 8089.96 239.05 o 2 1 0 235.89 197.74 5.72 o 3 1 0 8334.37 9047.53 147.37 o 4 1 0 14169.49 16293.84 264.85 o 5 1 0 124.41 41.21 2.39 o 6 1 0 11583.83 12279.42 193.69 o 7 1 0 1097.16 1229.49 21.81 o 8 1 0 10628.86 12552.10 216.30 o 9 1 0 5343.61 6003.04 121.21 o 10 1 0 352.16 232.49 13.77 o 11 1 0 7126.27 7861.99 168.33 o 12 1 0 4.79 34.62 23.00 o 13 1 0 813.05 858.36 26.22 o 14 1 0 1746.09 1835.88 43.78 o 15 1 0 1373.87 1379.29 36.41 o 16 1 0 3022.55 3032.74 65.88 o 17 1 0 21.79 6.94 10.67 o 18 1 0 1252.56 1146.77 61.15 o 0 2 0 67.92 3.83 6.51 o 1 2 0 67.66 76.84 9.76 o 2 2 0 106.71 134.81 9.15 o 3 2 0 508.97 443.43 21.21 o 4 2 0 3.78 6.56 1.68 o 5 2 0 566.48 635.16 16.06 o 6 2 0 29.55 4.70 2.74 o 7 2 0 229.76 180.62 9.55 o 8 2 0 189.16 197.35 12.59 o 9 2 0 4.68 -2.20 13.22 o 10 2 0 13.90 21.18 10.13 o 11 2 0 1370.65 1446.94 31.06 o 12 2 0 401.51 395.66 19.60 o 15 2 0 3.40 5.56 32.27 o 16 2 0 0.01 25.25 33.42 o 17 2 0 51.24 83.61 36.80 o 1 3 0 5451.75 5031.73 152.94 o 2 3 0 1085.12 982.12 48.47 o 3 3 0 458.66 275.63 16.17 o 4 3 0 4154.59 3892.59 142.54 o 5 3 0 1679.75 1756.74 68.97 o 6 3 0 3376.80 3045.78 113.27 o 7 3 0 374.77 210.89 11.77 o 8 3 0 1276.50 935.51 27.30 o 9 3 0 1272.73 1056.56 34.63 o 10 3 0 1531.18 1393.02 38.28 o 11 3 0 2522.23 2462.25 47.31 o 12 3 0 64.78 20.54 7.66 o 13 3 0 1280.24 1241.56 31.59 o 14 3 0 910.24 892.57 31.60 o 15 3 0 334.49 157.31 13.60 o 16 3 0 1036.65 860.55 37.67 o 0 4 0 10684.80 10205.92 434.09 o 1 4 0 39.47 13.17 10.79 o 2 4 0 5863.56 5872.84 179.19 o 3 4 0 3034.84 2940.73 105.49 o 4 4 0 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2198.84 2214.44 88.64 o 14 2 1 1678.95 1778.91 75.76 o 15 2 1 3349.56 3454.32 90.37 o 16 2 1 143.92 102.22 10.98 o 17 2 1 2955.98 2826.56 87.97 o -16 3 1 525.35 213.89 22.80 o -15 3 1 668.99 654.64 29.60 o -14 3 1 458.22 424.58 24.65 o -13 3 1 1539.90 1538.73 36.40 o -12 3 1 1034.89 986.06 33.74 o -11 3 1 1929.10 1905.86 39.62 o -10 3 1 1673.92 1623.68 32.98 o -9 3 1 2221.51 2091.70 45.86 o -8 3 1 5169.10 5176.04 94.42 o -7 3 1 544.52 533.46 22.88 o -6 3 1 5534.08 5237.64 140.53 o -5 3 1 1417.41 1291.31 53.31 o -4 3 1 4564.28 4405.71 160.60 o -3 3 1 3471.66 3416.98 125.88 o -2 3 1 4543.34 4771.77 163.00 o -1 3 1 11793.99 11524.57 343.61 o 0 3 1 2662.65 2408.31 75.55 o 1 3 1 3727.64 3346.66 115.94 o 2 3 1 976.77 830.67 34.37 o 3 3 1 12963.06 14169.35 498.84 o 4 3 1 6316.39 5880.41 211.91 o 5 3 1 1198.38 1137.58 47.90 o 6 3 1 3179.21 3017.52 79.17 o 7 3 1 479.76 309.11 18.19 o 8 3 1 3177.76 2860.53 98.42 o 9 3 1 6853.82 6490.66 180.30 o 10 3 1 77.51 123.50 26.15 o 11 3 1 4105.51 3976.60 72.62 o 12 3 1 680.30 586.84 24.32 o 13 3 1 759.07 691.56 25.49 o 14 3 1 2137.08 2181.92 54.57 o 15 3 1 236.76 84.34 12.47 o 16 3 1 2394.37 2499.49 89.96 o -14 4 1 5.09 -14.09 14.31 o -13 4 1 90.05 25.98 9.90 o -12 4 1 52.62 57.19 13.26 o -11 4 1 20.15 3.75 9.30 o -10 4 1 0.76 -3.38 12.90 o -9 4 1 360.03 238.95 26.57 o -8 4 1 17.74 19.57 16.72 o -7 4 1 37.99 55.26 17.76 o -6 4 1 42.53 31.36 15.03 o -5 4 1 35.04 31.03 14.40 o -4 4 1 376.77 285.21 39.87 o -3 4 1 74.19 39.87 26.07 o -2 4 1 29.75 28.62 10.44 o -1 4 1 1.39 -3.12 9.72 o 0 4 1 1855.49 1854.86 62.12 o 1 4 1 14.08 -3.99 11.13 o 2 4 1 42.57 14.82 11.51 o 3 4 1 0.82 -10.62 10.62 o 4 4 1 23.53 9.20 19.93 o 5 4 1 245.98 271.42 29.84 o 6 4 1 600.69 613.11 35.95 o 7 4 1 252.37 262.14 26.55 o 8 4 1 75.53 110.55 19.86 o 9 4 1 2.36 26.64 18.92 o 10 4 1 65.41 50.56 20.36 o 11 4 1 43.69 20.43 8.17 o 12 4 1 13.86 26.21 20.88 o 13 4 1 145.44 79.31 11.09 o 14 4 1 52.58 34.18 12.48 o -12 5 1 0.79 41.40 96.60 o -11 5 1 229.91 225.07 52.14 o 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5 1 2 8574.55 10297.78 221.17 o 6 1 2 2373.78 2159.15 45.24 o 7 1 2 2144.96 2126.74 52.39 o 8 1 2 2856.10 2937.65 80.64 o 9 1 2 6253.27 6636.84 172.83 o 10 1 2 30.33 17.88 4.24 o 11 1 2 6370.74 6635.86 107.33 o 12 1 2 1574.55 1576.02 34.06 o 13 1 2 765.06 817.30 23.91 o 14 1 2 979.30 1068.12 29.85 o 15 1 2 3.51 -1.95 7.48 o 16 1 2 3391.04 3417.40 91.88 o 17 1 2 400.06 371.94 28.31 o 18 1 2 300.66 215.69 25.56 o -17 2 2 282.91 314.18 37.33 o -16 2 2 8.58 129.42 63.64 o -15 2 2 0.06 -9.88 9.88 o -14 2 2 99.17 81.50 10.14 o -13 2 2 26.01 13.80 29.13 o -12 2 2 934.29 1009.87 41.85 o -11 2 2 306.54 321.35 18.10 o -10 2 2 3.56 0.01 6.35 o -9 2 2 62.89 56.10 5.73 o -8 2 2 81.51 25.48 4.56 o -7 2 2 332.51 290.53 11.37 o -6 2 2 53.86 31.13 3.79 o -5 2 2 4.21 13.75 2.65 o -4 2 2 2003.83 2713.34 92.35 o -3 2 2 8.59 -3.20 6.45 o -2 2 2 1.72 0.56 5.75 o -1 2 2 259.64 252.26 13.45 o 0 2 2 261.23 259.54 15.69 o 1 2 2 1721.45 1791.11 55.72 o 2 2 2 1795.55 1974.91 72.68 o 3 2 2 28.83 25.87 5.53 o 4 2 2 222.34 278.46 6.99 o 5 2 2 560.57 575.30 11.68 o 6 2 2 120.21 80.77 4.78 o 7 2 2 3.41 3.82 13.28 o 8 2 2 46.00 -4.37 4.37 o 9 2 2 535.61 427.52 15.73 o 10 2 2 282.78 271.70 12.45 o 12 2 2 837.02 829.85 27.70 o 14 2 2 1.16 -32.74 32.74 o 15 2 2 287.76 342.59 25.52 o 16 2 2 19.24 0.21 11.03 o 17 2 2 17.50 207.01 84.34 o -16 3 2 216.15 84.96 13.63 o -15 3 2 263.37 124.41 13.76 o -14 3 2 509.38 487.47 25.67 o -13 3 2 2121.26 2032.49 46.89 o -12 3 2 162.36 101.39 12.26 o -11 3 2 1216.45 1169.93 27.93 o -10 3 2 954.05 952.35 27.59 o -9 3 2 52.13 60.20 13.35 o -8 3 2 4452.43 4106.73 72.71 o -7 3 2 64.10 2.62 8.91 o -6 3 2 3548.41 3562.72 107.19 o -5 3 2 2003.24 1947.11 75.84 o -4 3 2 1446.16 1322.19 54.20 o -3 3 2 4905.07 4660.48 200.81 o -2 3 2 50.95 33.73 11.93 o -1 3 2 4910.52 4339.71 155.89 o 0 3 2 1669.00 1324.98 44.28 o 1 3 2 4920.59 4875.81 166.57 o 2 3 2 2028.64 1796.44 65.10 o 3 3 2 514.36 453.03 23.81 o 4 3 2 6477.99 6426.20 194.09 o 5 3 2 1472.14 1457.49 58.50 o 6 3 2 2780.29 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