#------------------------------------------------------------------------------ #$Date: 2018-12-20 05:05:57 +0200 (Thu, 20 Dec 2018) $ #$Revision: 212673 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021427.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_2021427 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.0917 _cell_length_b 9.0917 _cell_length_c 68.3920 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file fn3286IIasup2.hkl _cod_data_source_block IIa _shelx_title ' YG2113C_a.res in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 1 0 1879.23 1627.75 37.29 o 0 2 0 55091.52 53780.27 1429.83 o 1 2 0 1342.33 1436.06 33.48 o 2 2 0 17966.12 16425.61 357.05 o 1 3 0 6501.44 6519.21 112.29 o 2 3 0 138.75 88.52 5.09 o 3 3 0 3625.12 3855.76 127.80 o 0 4 0 11018.66 11028.62 298.84 o 1 4 0 569.97 589.16 15.62 o 2 4 0 7.61 7.59 3.00 o 3 4 0 1188.77 1203.97 22.50 o 4 4 0 5022.75 5003.85 124.77 o 1 5 0 7573.10 7380.73 142.57 o 2 5 0 4084.36 4048.96 80.59 o 3 5 0 501.10 589.38 15.08 o 4 5 0 1101.51 1107.72 22.59 o 5 5 0 1753.81 1693.18 39.12 o 0 6 0 2296.09 2343.95 151.40 o 1 6 0 15.48 27.95 4.68 o 2 6 0 5822.38 5718.14 129.85 o 3 6 0 1496.74 1535.20 31.63 o 4 6 0 2308.77 2169.41 29.90 o 5 6 0 80.95 114.40 4.62 o 6 6 0 220.81 257.62 10.95 o 1 7 0 755.34 876.59 22.42 o 2 7 0 16.92 24.33 3.19 o 3 7 0 1987.78 1919.93 30.27 o 4 7 0 69.03 74.39 4.02 o 5 7 0 72.24 81.83 4.13 o 6 7 0 5.16 26.19 3.18 o 7 7 0 33.86 22.84 4.15 o 0 8 0 9354.54 9088.59 228.61 o 1 8 0 410.18 408.13 10.80 o 2 8 0 5494.08 5318.50 77.72 o 3 8 0 1188.23 1156.62 19.26 o 4 8 0 3930.44 4006.49 58.53 o 5 8 0 3.72 5.94 2.31 o 6 8 0 515.18 516.07 11.20 o 7 8 0 1556.40 1620.54 32.55 o 1 9 0 156.23 152.66 7.54 o 2 9 0 643.63 599.22 14.06 o 3 9 0 1088.74 1150.52 24.35 o 4 9 0 182.19 179.88 8.39 o 5 9 0 99.30 121.33 6.92 o 6 9 0 130.53 126.28 6.38 o 0 10 0 26.34 26.23 6.41 o 1 10 0 70.18 71.77 6.30 o 2 10 0 5.16 17.45 3.84 o 3 10 0 2.64 1.30 3.21 o 4 10 0 21.13 18.82 3.08 o 0 1 1 208.11 222.65 4.98 o 1 1 1 3137.17 3024.36 51.64 o -1 2 1 3382.80 3151.63 60.63 o 0 2 1 2707.89 2784.37 42.41 o 1 2 1 3186.77 2980.39 70.00 o 2 2 1 1626.76 1536.61 25.95 o -2 3 1 1785.23 1699.94 37.62 o -1 3 1 5070.58 4943.24 91.63 o 0 3 1 3090.71 3328.25 55.82 o 1 3 1 5723.86 5637.43 91.66 o 2 3 1 1918.47 1822.06 37.64 o 3 3 1 2523.79 2574.40 57.80 o -3 4 1 3202.64 3300.01 54.54 o -2 4 1 1425.50 1381.08 34.98 o -1 4 1 1566.76 1547.35 37.62 o 0 4 1 1882.24 1787.49 35.81 o 1 4 1 1516.61 1411.04 32.22 o 2 4 1 1574.65 1600.08 35.64 o 3 4 1 3190.79 3290.23 54.61 o 4 4 1 2324.99 2247.78 42.27 o -4 5 1 149.67 107.95 6.05 o -3 5 1 983.44 925.93 20.92 o -2 5 1 1411.84 1395.78 29.34 o -1 5 1 2247.19 2353.53 51.19 o 0 5 1 2812.09 3048.74 72.82 o 1 5 1 2523.19 2607.44 51.54 o 2 5 1 1472.44 1450.20 31.67 o 3 5 1 928.62 875.24 20.78 o 4 5 1 159.97 125.85 6.48 o 5 5 1 778.40 810.37 14.53 o -5 6 1 3462.94 3545.97 41.30 o -4 6 1 976.80 952.47 14.62 o -3 6 1 2.40 11.51 2.71 o -2 6 1 26.38 42.42 5.24 o -1 6 1 4823.99 4890.56 126.45 o 0 6 1 2679.64 2843.04 82.14 o 1 6 1 5062.97 5283.19 126.84 o 2 6 1 50.73 65.16 6.26 o 3 6 1 1.39 10.29 3.06 o 4 6 1 831.10 805.75 14.09 o 5 6 1 3317.48 3308.63 42.96 o 6 6 1 3409.13 3459.43 54.51 o -6 7 1 3038.20 3134.07 42.86 o -5 7 1 8.72 9.40 2.21 o -4 7 1 344.07 341.43 7.90 o -3 7 1 34.41 31.04 3.28 o -2 7 1 51.24 45.30 3.82 o -1 7 1 1344.95 1410.72 29.09 o 0 7 1 249.87 240.40 13.70 o 1 7 1 1366.96 1357.86 29.36 o 2 7 1 54.07 57.68 4.10 o 3 7 1 57.13 51.49 3.89 o 4 7 1 343.38 322.64 7.53 o 5 7 1 12.08 14.63 2.40 o 6 7 1 2843.06 2984.89 44.73 o 7 7 1 13.62 16.19 2.76 o -7 8 1 793.13 761.38 23.24 o -6 8 1 323.28 338.81 9.20 o -5 8 1 96.47 118.41 5.35 o -4 8 1 2173.24 2169.26 32.94 o -3 8 1 20.94 34.48 3.59 o -2 8 1 3482.29 3309.63 49.87 o -1 8 1 4472.36 4142.95 64.65 o 0 8 1 435.81 478.85 12.70 o 1 8 1 4499.02 4282.39 65.22 o 2 8 1 3225.05 2973.64 47.71 o 3 8 1 36.97 56.65 3.87 o 4 8 1 2223.06 2169.00 35.13 o 5 8 1 105.42 121.89 5.17 o 6 8 1 366.31 382.24 8.86 o 7 8 1 880.35 821.61 16.47 o -6 9 1 706.58 685.25 20.88 o -5 9 1 63.44 63.80 4.62 o -4 9 1 416.90 423.51 13.97 o -3 9 1 25.63 27.29 3.96 o -2 9 1 794.81 830.56 17.36 o -1 9 1 888.57 924.99 19.09 o 0 9 1 1248.29 1295.83 27.38 o 1 9 1 851.09 893.47 20.62 o 2 9 1 740.52 753.25 17.57 o 3 9 1 47.30 58.76 5.21 o 4 9 1 416.30 426.05 13.11 o 5 9 1 80.17 85.97 5.25 o 6 9 1 771.01 735.83 21.07 o -4 10 1 575.37 546.35 17.56 o -3 10 1 33.19 34.67 4.64 o -2 10 1 687.16 668.59 22.94 o -1 10 1 503.56 480.03 14.47 o 0 10 1 160.17 164.28 9.09 o 1 10 1 455.36 450.49 15.04 o 2 10 1 691.97 662.22 20.59 o 3 10 1 41.15 42.70 5.11 o 4 10 1 642.99 609.59 20.15 o 0 1 2 81.32 67.07 3.37 o 1 1 2 1433.94 1339.51 25.01 o -1 2 2 946.40 855.21 19.31 o 0 2 2 16430.39 15781.82 241.50 o 1 2 2 1004.61 913.04 24.74 o 2 2 2 0.12 4.68 1.49 o -2 3 2 17711.64 17398.17 316.47 o -1 3 2 967.34 1071.20 19.82 o 0 3 2 5030.72 4674.37 77.24 o 1 3 2 940.79 1003.29 19.28 o 2 3 2 16946.29 15986.38 315.02 o 3 3 2 1857.33 1923.24 48.73 o -3 4 2 3913.67 4050.56 62.85 o -2 4 2 3191.75 3495.06 75.27 o -1 4 2 2577.13 2827.48 58.49 o 0 4 2 2630.55 2674.09 51.60 o 1 4 2 2289.19 2461.12 53.89 o 2 4 2 3094.01 3465.47 70.83 o 3 4 2 3508.72 3609.24 62.48 o 4 4 2 258.98 255.48 8.10 o -4 5 2 1213.86 1189.72 24.24 o -3 5 2 2372.86 2333.04 44.32 o -2 5 2 1165.80 1363.30 29.39 o -1 5 2 2285.36 2482.53 50.45 o 0 5 2 42.27 80.16 6.63 o 1 5 2 2186.99 2350.47 56.10 o 2 5 2 1303.80 1511.65 31.86 o 3 5 2 2433.80 2399.59 46.87 o 4 5 2 1247.89 1230.85 25.56 o 5 5 2 590.86 531.63 11.02 o -5 6 2 636.17 610.02 10.02 o -4 6 2 285.60 251.62 6.35 o -3 6 2 344.65 341.58 10.14 o -2 6 2 187.48 181.72 9.14 o -1 6 2 58.32 60.03 6.15 o 0 6 2 79.08 112.44 7.83 o 1 6 2 36.81 30.08 4.67 o 2 6 2 170.14 154.33 9.08 o 3 6 2 395.22 396.20 11.83 o 4 6 2 279.10 247.09 6.48 o 5 6 2 525.67 502.53 9.78 o 6 6 2 4806.32 4813.58 68.83 o -6 7 2 393.54 392.91 9.23 o -5 7 2 885.72 887.60 13.71 o -4 7 2 1389.24 1327.77 20.62 o -3 7 2 662.82 600.24 11.94 o -2 7 2 424.02 435.41 10.75 o -1 7 2 2671.29 2521.79 53.28 o 0 7 2 1603.52 1744.65 55.11 o 1 7 2 2739.42 2521.05 52.72 o 2 7 2 545.68 574.78 12.20 o 3 7 2 528.31 483.72 10.57 o 4 7 2 1527.29 1436.77 20.78 o 5 7 2 804.82 799.25 13.53 o 6 7 2 449.96 450.42 9.63 o 7 7 2 437.78 494.40 11.30 o -7 8 2 333.40 355.11 10.16 o -6 8 2 868.51 893.99 16.34 o -5 8 2 126.30 142.40 6.00 o -4 8 2 834.72 890.76 16.51 o -3 8 2 187.27 208.28 7.16 o -2 8 2 81.61 89.29 5.25 o -1 8 2 890.17 864.76 16.57 o 0 8 2 1884.57 1862.28 34.90 o 1 8 2 883.81 869.97 17.95 o 2 8 2 63.46 56.78 4.50 o 3 8 2 256.23 273.18 7.61 o 4 8 2 871.91 896.06 15.93 o 5 8 2 128.83 136.73 5.46 o 6 8 2 830.14 842.36 16.41 o 7 8 2 324.15 338.43 9.20 o -6 9 2 23.02 25.64 3.47 o -5 9 2 115.19 119.35 6.21 o -4 9 2 115.23 142.76 7.74 o -3 9 2 859.20 841.43 18.99 o -2 9 2 80.83 117.68 6.28 o -1 9 2 3211.66 3042.70 49.25 o 0 9 2 130.90 112.23 7.19 o 1 9 2 3036.43 2793.51 50.43 o 2 9 2 61.07 94.65 5.95 o 3 9 2 827.06 794.63 18.91 o 4 9 2 83.83 98.94 6.77 o 5 9 2 104.76 115.38 6.77 o 6 9 2 14.72 14.13 2.96 o -4 10 2 417.65 415.80 14.57 o -3 10 2 93.75 88.29 5.63 o -2 10 2 116.33 98.73 6.45 o -1 10 2 260.16 273.21 11.15 o 0 10 2 119.77 151.47 9.66 o 1 10 2 260.54 267.83 11.04 o 2 10 2 112.89 83.50 6.12 o 3 10 2 69.51 62.21 6.20 o 4 10 2 470.08 472.19 15.60 o 0 1 3 26323.34 25234.04 535.40 o 1 1 3 9863.94 9347.17 165.90 o -1 2 3 12103.78 11129.05 207.92 o 0 2 3 4827.47 4519.30 73.45 o 1 2 3 11988.66 10805.53 239.28 o 2 2 3 19345.80 18612.71 298.20 o -2 3 3 242.23 275.51 8.86 o -1 3 3 1542.05 1627.30 29.82 o 0 3 3 255.42 209.40 5.26 o 1 3 3 1500.51 1551.37 28.17 o 2 3 3 209.79 227.62 8.29 o 3 3 3 4002.57 3925.25 85.04 o -3 4 3 86.63 110.45 4.73 o -2 4 3 1016.48 1071.75 25.77 o -1 4 3 646.56 612.90 17.21 o 0 4 3 123.26 199.52 6.88 o 1 4 3 624.15 599.52 15.92 o 2 4 3 882.73 941.51 22.44 o 3 4 3 87.65 100.02 4.21 o 4 4 3 154.13 220.00 7.05 o -4 5 3 1322.56 1354.18 27.01 o -3 5 3 2888.89 2962.19 57.00 o -2 5 3 249.08 277.50 10.62 o -1 5 3 3250.51 3027.43 65.91 o 0 5 3 4323.01 4372.65 101.33 o 1 5 3 3615.16 3519.92 66.64 o 2 5 3 159.80 188.08 7.66 o 3 5 3 3196.38 3339.24 60.77 o 4 5 3 1432.62 1411.95 27.22 o 5 5 3 160.50 139.04 5.90 o -5 6 3 101.10 119.63 4.75 o -4 6 3 515.29 538.52 9.76 o -3 6 3 4787.87 4688.65 80.97 o -2 6 3 860.34 869.61 24.54 o -1 6 3 6256.25 6520.42 177.03 o 0 6 3 1587.21 1717.13 47.00 o 1 6 3 6163.95 6392.69 158.74 o 2 6 3 813.20 792.65 24.03 o 3 6 3 4895.92 4818.20 85.51 o 4 6 3 432.73 441.05 9.22 o 5 6 3 124.72 157.72 5.33 o 6 6 3 1217.81 1206.69 21.00 o -6 7 3 131.11 153.38 5.67 o 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34.15 o 3 4 4 2877.65 2979.27 48.20 o 4 4 4 1485.82 1607.58 29.99 o -4 5 4 834.06 863.22 18.43 o -3 5 4 6144.83 6380.87 118.49 o -2 5 4 2510.35 2218.93 41.44 o -1 5 4 54.11 68.02 8.04 o 0 5 4 6368.05 6961.76 136.37 o 1 5 4 10.81 18.34 3.45 o 2 5 4 2517.21 2249.04 43.97 o 3 5 4 6321.62 6499.79 112.37 o 4 5 4 807.84 801.34 18.00 o 5 5 4 2083.58 2093.09 32.37 o -5 6 4 4657.52 4412.86 54.58 o -4 6 4 1368.95 1454.03 21.07 o -3 6 4 1170.72 1152.08 23.68 o -2 6 4 2796.63 2705.24 61.84 o -1 6 4 1454.49 1414.06 45.64 o 0 6 4 4.94 7.46 3.43 o 1 6 4 1456.31 1353.20 38.99 o 2 6 4 2821.47 2838.62 66.76 o 3 6 4 1017.27 989.86 23.25 o 4 6 4 1245.87 1285.61 20.00 o 5 6 4 4803.91 4519.55 54.77 o 6 6 4 7438.69 7772.64 107.56 o -6 7 4 431.61 433.42 9.26 o -5 7 4 2065.52 2154.89 30.29 o -4 7 4 1413.84 1394.15 20.82 o -3 7 4 181.32 179.47 6.87 o -2 7 4 2352.40 2281.47 38.11 o -1 7 4 5739.13 5404.64 93.38 o 0 7 4 863.06 774.20 28.93 o 1 7 4 5695.02 5710.19 104.51 o 2 7 4 2587.55 2532.11 40.19 o 3 7 4 218.30 212.15 6.14 o 4 7 4 1273.95 1310.94 20.54 o 5 7 4 1945.39 2028.83 29.19 o 6 7 4 418.69 419.46 9.49 o 7 7 4 493.35 476.61 11.15 o -7 8 4 125.96 133.69 6.34 o -6 8 4 232.04 262.72 8.32 o -5 8 4 293.98 313.31 8.60 o -4 8 4 381.02 412.51 9.95 o -3 8 4 319.82 339.90 9.09 o -2 8 4 1017.22 963.69 18.31 o -1 8 4 1190.49 1108.19 19.49 o 0 8 4 301.20 303.82 9.51 o 1 8 4 1221.12 1146.75 22.03 o 2 8 4 1026.88 1005.35 19.18 o 3 8 4 269.35 295.42 8.34 o 4 8 4 385.15 406.11 8.77 o 5 8 4 349.51 371.55 8.57 o 6 8 4 262.64 283.36 7.39 o 7 8 4 126.18 131.10 5.16 o -6 9 4 32.46 37.91 3.93 o -5 9 4 527.62 528.65 13.42 o -4 9 4 168.50 184.38 8.69 o -3 9 4 1003.47 918.32 19.39 o -2 9 4 3003.89 2939.62 49.77 o -1 9 4 555.23 560.60 12.76 o 0 9 4 172.81 178.93 8.64 o 1 9 4 615.21 666.70 15.24 o 2 9 4 2900.93 2783.39 52.55 o 3 9 4 979.84 880.32 23.80 o 4 9 4 152.60 134.20 7.92 o 5 9 4 503.28 508.37 14.76 o 6 9 4 29.99 29.25 4.10 o -4 10 4 98.02 101.13 5.91 o -3 10 4 1579.71 1542.65 39.46 o -2 10 4 408.24 382.38 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