#------------------------------------------------------------------------------ #$Date: 2016-09-10 04:54:32 +0300 (Sat, 10 Sep 2016) $ #$Revision: 186497 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/40/1544060.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_1544060 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.9363 _cell_length_b 15.9363 _cell_length_c 16.8801 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.7331 _cod_data_source_file ff4008Isup2.hkl _cod_data_source_block I _shelx_title ' zr_5000' _shelx_refln_list_code 4 _shelx_f_calc_maximum 527.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 1 1 0 24416.39 27069.90 218.71 o 0 2 0 66958.19 73556.32 504.39 o 1 2 0 180.19 174.79 9.76 o 2 2 0 5756.49 6160.10 30.35 o 1 3 0 23076.86 24989.22 143.50 o 2 3 0 3506.77 3578.67 23.38 o 3 3 0 1296.38 1023.45 15.49 o 0 4 0 1222.37 898.75 20.07 o 1 4 0 1722.03 1966.57 22.36 o 2 4 0 44485.08 51094.63 326.38 o 3 4 0 3934.89 4169.98 32.85 o 4 4 0 57316.40 65139.78 634.21 o 1 5 0 5015.49 5407.58 63.61 o 2 5 0 55419.84 63250.46 320.43 o 3 5 0 3625.68 3406.60 32.36 o 4 5 0 322.85 226.25 8.94 o 5 5 0 857.63 795.60 19.18 o 0 6 0 63407.45 67785.48 467.04 o 1 6 0 300.62 244.22 7.69 o 2 6 0 193.84 72.36 6.30 o 3 6 0 1486.54 1393.19 17.54 o 4 6 0 23195.57 25023.94 142.34 o 5 6 0 412.86 349.38 11.34 o 6 6 0 55601.04 62118.63 426.12 o 1 7 0 43478.13 49058.10 353.36 o 2 7 0 619.45 539.46 12.29 o 3 7 0 30655.23 33146.15 172.31 o 4 7 0 1570.80 1281.24 17.66 o 5 7 0 1512.50 1159.42 18.68 o 6 7 0 3058.58 3144.02 32.38 o 7 7 0 15814.22 16872.32 215.07 o 0 8 0 4180.09 4539.51 69.88 o 1 8 0 854.37 628.10 13.18 o 2 8 0 4877.17 5372.51 41.60 o 3 8 0 431.02 432.02 12.26 o 4 8 0 3077.04 2986.74 36.07 o 5 8 0 43.53 18.23 8.77 o 6 8 0 90.89 96.91 10.52 o 7 8 0 1756.91 1472.24 21.87 o 8 8 0 5.82 27.22 16.35 o 1 9 0 15064.29 16340.54 131.43 o 2 9 0 623.19 495.91 14.11 o 3 9 0 3415.93 2804.22 26.12 o 4 9 0 1333.31 1189.73 17.54 o 5 9 0 18.40 10.60 9.40 o 6 9 0 599.00 452.44 14.88 o 7 9 0 12876.92 14229.21 106.07 o 8 9 0 23.32 13.64 12.60 o 9 9 0 2031.11 1811.51 38.00 o 0 10 0 25097.65 27583.89 417.03 o 1 10 0 1468.51 1493.33 21.41 o 2 10 0 342.70 329.04 11.55 o 3 10 0 98.26 48.23 9.53 o 4 10 0 2495.54 2250.00 35.02 o 5 10 0 0.94 3.44 10.08 o 6 10 0 3364.60 3201.03 38.26 o 7 10 0 663.18 605.89 18.79 o 8 10 0 983.05 739.73 20.24 o 9 10 0 9.46 2.84 13.78 o 10 10 0 20.36 29.15 22.02 o 1 11 0 20.56 14.33 9.75 o 2 11 0 4615.76 4522.81 53.96 o 3 11 0 540.55 475.68 16.29 o 4 11 0 442.38 333.97 14.01 o 5 11 0 224.09 127.68 13.74 o 6 11 0 389.34 373.10 17.21 o 7 11 0 24.14 22.69 13.92 o 8 11 0 380.14 387.69 19.51 o 9 11 0 1038.39 1005.93 26.13 o 10 11 0 73.10 64.71 17.65 o 11 11 0 85.97 93.21 31.65 o 0 12 0 15552.63 16814.65 221.05 o 1 12 0 10400.39 11504.88 109.15 o 2 12 0 459.57 425.61 17.18 o 3 12 0 2034.18 2009.30 28.06 o 4 12 0 2737.87 2530.38 31.29 o 5 12 0 6723.52 7277.68 61.39 o 6 12 0 4093.58 3875.24 39.35 o 7 12 0 4399.43 4551.41 47.17 o 8 12 0 78.04 43.16 16.76 o 9 12 0 2170.23 2099.45 35.97 o 10 12 0 718.14 643.62 28.42 o 11 12 0 548.10 525.03 30.11 o 12 12 0 948.54 961.47 51.30 o 1 13 0 2542.11 2437.94 34.36 o 2 13 0 2959.93 3060.91 42.95 o 3 13 0 9772.50 10559.88 101.17 o 4 13 0 1610.08 1517.00 29.74 o 5 13 0 139.34 87.84 17.08 o 6 13 0 1192.61 1153.83 29.25 o 7 13 0 2135.46 2044.29 35.19 o 8 13 0 9891.21 11300.82 73.24 o 9 13 0 4199.76 4235.59 48.55 o 10 13 0 339.99 320.73 25.98 o 11 13 0 107.29 86.39 25.45 o 12 13 0 2494.31 2759.35 50.91 o 13 13 0 582.14 402.84 47.50 o 0 14 0 16.07 15.85 22.54 o 1 14 0 506.38 400.23 22.67 o 2 14 0 177.68 121.20 18.99 o 3 14 0 768.34 579.07 25.49 o 4 14 0 55.71 54.53 18.22 o 5 14 0 520.84 445.73 25.07 o 6 14 0 252.37 169.02 21.62 o 7 14 0 142.77 98.46 20.16 o 8 14 0 3.26 6.18 20.58 o 9 14 0 337.80 272.66 24.81 o 10 14 0 518.36 432.74 30.69 o 11 14 0 872.42 836.17 38.14 o 12 14 0 4.29 28.66 28.20 o 13 14 0 1186.64 1197.81 45.69 o 14 14 0 2820.98 3481.59 93.07 o 1 15 0 1146.18 960.75 31.64 o 2 15 0 3486.32 3504.47 48.32 o 3 15 0 8185.53 8690.32 92.51 o 4 15 0 694.79 668.97 28.43 o 5 15 0 467.36 421.98 26.16 o 6 15 0 399.08 311.76 25.30 o 7 15 0 4879.80 5238.89 72.47 o 8 15 0 164.40 123.76 24.12 o 9 15 0 2317.00 2336.51 48.29 o 10 15 0 71.02 60.79 28.85 o 11 15 0 307.53 301.32 34.49 o 12 15 0 709.54 706.56 40.28 o 13 15 0 2606.23 2728.70 59.36 o 14 15 0 1217.24 1329.56 52.16 o 15 15 0 724.03 601.33 65.50 o 0 16 0 14531.26 16598.93 197.35 o 1 16 0 2176.78 2246.67 42.80 o 2 16 0 955.02 895.53 33.25 o 3 16 0 161.93 131.95 23.24 o 4 16 0 7232.74 7927.43 100.80 o 5 16 0 3534.21 3874.12 54.45 o 6 16 0 6819.67 7503.93 125.01 o 7 16 0 1039.22 1044.85 37.12 o 8 16 0 92.08 67.71 25.08 o 9 16 0 1337.85 1408.90 42.58 o 10 16 0 3644.43 4127.39 66.17 o 11 16 0 894.57 980.07 47.12 o 12 16 0 1064.06 1045.53 49.26 o 13 16 0 406.15 414.20 43.06 o 14 16 0 12.69 15.05 40.51 o 1 17 0 2247.74 2084.73 44.72 o 2 17 0 155.43 146.64 25.21 o 3 17 0 728.22 614.27 32.41 o 4 17 0 483.45 417.42 30.05 o 5 17 0 668.39 602.53 33.35 o 6 17 0 102.19 96.50 26.41 o 7 17 0 2.67 10.83 26.82 o 8 17 0 916.82 858.96 38.92 o 9 17 0 10.73 7.41 30.48 o 10 17 0 1.62 -9.31 31.35 o 11 17 0 37.54 17.78 35.06 o 12 17 0 1946.90 2515.79 96.55 o 13 17 0 121.87 141.48 43.49 o 0 18 0 1653.29 1501.07 61.68 o 1 18 0 465.24 472.20 32.20 o 2 18 0 674.26 734.21 35.92 o 3 18 0 11.89 19.44 25.97 o 4 18 0 1247.49 1204.63 40.85 o 5 18 0 0.21 6.13 27.03 o 6 18 0 40.44 50.61 28.40 o 7 18 0 68.95 97.94 30.70 o 8 18 0 8.24 4.80 31.45 o 9 18 0 0.47 -0.35 32.89 o 10 18 0 333.04 342.54 40.92 o 11 18 0 21.26 28.10 38.55 o 12 18 0 67.03 32.51 40.48 o 1 19 0 2067.34 2035.46 48.87 o 2 19 0 3379.22 3825.92 70.24 o 3 19 0 2425.81 2623.14 53.47 o 4 19 0 324.48 385.59 34.41 o 5 19 0 6.43 -6.96 29.77 o 6 19 0 486.44 543.79 38.24 o 7 19 0 1296.45 1275.98 47.04 o 8 19 0 2103.78 2238.36 59.27 o 9 19 0 1001.24 953.23 50.90 o 10 19 0 114.35 69.32 40.31 o 0 20 0 3020.89 3480.38 86.86 o 1 20 0 339.48 268.90 35.89 o 2 20 0 71.37 41.02 31.46 o 3 20 0 1.04 -12.79 31.31 o 4 20 0 5.82 24.58 32.19 o 5 20 0 242.59 245.77 35.94 o 6 20 0 505.38 457.28 39.61 o 7 20 0 840.36 893.70 47.36 o 8 20 0 11.09 15.14 38.67 o 1 21 0 152.52 117.19 35.90 o 2 21 0 793.31 845.15 44.87 o 3 21 0 1309.08 1389.91 51.63 o 4 21 0 107.03 108.72 36.91 o 5 21 0 10.79 4.19 36.10 o 0 1 1 269.25 265.34 5.30 o -1 2 1 77217.48 85970.90 733.89 o 0 2 1 20571.46 22791.16 122.04 o 1 2 1 77944.17 85786.81 455.87 o -2 3 1 2674.14 2812.82 24.27 o -1 3 1 596.63 562.71 8.99 o 0 3 1 13758.37 14880.88 115.86 o 1 3 1 595.02 543.71 7.04 o 2 3 1 2601.63 2585.50 22.85 o -3 4 1 19961.01 22461.52 234.61 o -2 4 1 32535.05 37112.92 310.34 o -1 4 1 3664.03 3869.92 37.09 o 0 4 1 6239.85 6400.16 49.57 o 1 4 1 3149.36 3264.61 28.69 o 2 4 1 32591.56 36879.63 194.08 o 3 4 1 20191.10 22235.12 135.54 o -4 5 1 16252.17 17520.26 103.87 o -3 5 1 1308.66 1310.78 14.35 o -2 5 1 87176.67 96366.78 635.24 o -1 5 1 1434.23 1328.88 18.48 o 0 5 1 2739.07 2630.92 25.36 o 1 5 1 1405.02 1285.39 14.99 o 2 5 1 86781.66 95092.93 585.02 o 3 5 1 1240.46 1201.66 16.83 o 4 5 1 16303.35 17242.50 88.22 o -5 6 1 4400.13 4238.00 34.65 o -4 6 1 876.78 726.41 13.52 o -3 6 1 1656.99 1536.31 18.37 o -2 6 1 58.39 50.71 6.42 o -1 6 1 11430.80 12097.52 109.68 o 0 6 1 12401.15 13382.89 80.80 o 1 6 1 11207.24 11809.29 71.28 o 2 6 1 41.13 43.03 5.77 o 3 6 1 1645.20 1473.01 21.45 o 4 6 1 943.71 769.07 13.95 o 5 6 1 4466.03 4283.85 31.10 o -6 7 1 9010.62 9567.80 46.12 o -5 7 1 6668.59 6509.41 50.90 o -4 7 1 4334.28 4366.70 35.82 o -3 7 1 8481.38 9481.28 77.43 o -2 7 1 20565.37 21449.50 148.33 o -1 7 1 6269.89 6790.16 58.93 o 0 7 1 220.66 146.94 7.61 o 1 7 1 6331.58 6771.13 50.15 o 2 7 1 21023.74 21866.12 203.35 o 3 7 1 8402.63 9428.90 100.58 o 4 7 1 4523.24 4422.08 33.24 o 5 7 1 6582.45 6406.63 37.17 o 6 7 1 9027.64 9388.95 47.13 o -7 8 1 9487.96 9791.18 54.20 o -6 8 1 6676.14 7119.28 48.93 o -5 8 1 7193.90 7077.03 43.61 o -4 8 1 51.59 26.60 8.51 o -3 8 1 171.56 93.86 8.83 o -2 8 1 227.74 149.79 9.53 o -1 8 1 54046.17 61025.43 385.82 o 0 8 1 1326.76 1557.91 21.69 o 1 8 1 53633.24 60937.41 413.82 o 2 8 1 248.42 162.28 9.37 o 3 8 1 144.07 78.29 8.03 o 4 8 1 36.91 14.98 7.68 o 5 8 1 6987.94 6810.70 58.03 o 6 8 1 6676.14 7093.21 51.23 o 7 8 1 9412.01 9784.70 68.52 o -8 9 1 5686.26 5619.67 38.61 o -7 9 1 1608.77 1471.08 22.56 o -6 9 1 4063.70 3779.77 34.82 o -5 9 1 1730.10 1623.12 26.57 o -4 9 1 446.35 325.94 12.96 o -3 9 1 610.28 463.81 14.07 o -2 9 1 11438.18 11684.36 110.12 o -1 9 1 651.15 625.70 14.56 o 0 9 1 386.88 198.28 9.79 o 1 9 1 679.30 664.71 15.50 o 2 9 1 11648.69 11834.53 117.64 o 3 9 1 626.05 451.26 14.01 o 4 9 1 529.75 394.03 13.44 o 5 9 1 1669.94 1541.12 24.27 o 6 9 1 3996.25 3688.14 35.82 o 7 9 1 1661.55 1485.05 23.15 o 8 9 1 5711.32 5599.18 41.05 o -9 10 1 3877.72 3826.74 35.87 o -8 10 1 344.88 316.27 16.36 o -7 10 1 413.89 286.38 15.42 o -6 10 1 345.49 277.58 14.01 o -5 10 1 518.53 366.56 14.12 o -4 10 1 250.14 182.13 11.69 o -3 10 1 221.61 149.18 11.69 o -2 10 1 626.52 589.83 15.80 o -1 10 1 4317.12 4304.68 41.03 o 0 10 1 11827.12 12619.10 135.98 o 1 10 1 4295.30 4302.45 31.33 o 2 10 1 643.79 564.27 15.40 o 3 10 1 205.98 128.32 11.28 o 4 10 1 237.65 165.03 11.25 o 5 10 1 515.21 373.63 14.72 o 6 10 1 284.19 220.38 12.99 o 7 10 1 406.77 279.83 14.98 o 8 10 1 377.36 357.96 16.49 o 9 10 1 3776.96 3661.04 36.26 o -10 11 1 692.93 604.54 24.47 o -9 11 1 2801.58 2889.70 36.34 o -8 11 1 8160.60 8524.19 66.62 o -7 11 1 2230.17 2264.81 34.09 o -6 11 1 2251.70 2274.15 31.70 o -5 11 1 804.40 662.02 18.73 o -4 11 1 1688.57 1619.85 23.97 o -3 11 1 115.21 77.83 11.81 o -2 11 1 9296.86 9596.61 100.35 o -1 11 1 3062.58 3139.56 44.44 o 0 11 1 1684.56 1555.38 34.02 o 1 11 1 3017.99 3073.63 32.10 o 2 11 1 9260.76 9622.79 88.37 o 3 11 1 169.53 117.15 11.97 o 4 11 1 1516.06 1426.90 25.02 o 5 11 1 827.44 710.29 19.62 o 6 11 1 2286.51 2298.69 29.45 o 7 11 1 2220.60 2228.97 29.99 o 8 11 1 8414.43 8932.68 78.77 o 9 11 1 2705.11 2689.34 35.18 o 10 11 1 694.89 591.03 24.79 o -11 12 1 167.57 132.26 24.29 o -10 12 1 663.98 615.64 27.67 o -9 12 1 91.44 61.73 18.55 o -8 12 1 139.70 84.78 17.24 o -7 12 1 2031.52 1890.55 31.15 o -6 12 1 1336.95 1149.32 26.15 o -5 12 1 740.14 656.46 21.07 o -4 12 1 1924.48 1787.46 27.77 o -3 12 1 585.68 587.53 20.46 o -2 12 1 413.80 365.08 17.55 o -1 12 1 3238.13 3350.49 57.95 o 0 12 1 165.47 136.78 13.69 o 1 12 1 3282.65 3374.15 43.07 o 2 12 1 406.04 367.80 15.83 o 3 12 1 571.60 571.33 19.25 o 4 12 1 1845.20 1650.83 28.18 o 5 12 1 697.68 597.09 20.66 o 6 12 1 1330.91 1177.56 27.23 o 7 12 1 2060.69 1906.05 32.40 o 8 12 1 150.94 89.87 18.18 o 9 12 1 97.14 74.81 19.42 o 10 12 1 621.81 560.59 27.56 o 11 12 1 151.69 123.90 22.73 o -12 13 1 1512.11 1546.92 42.41 o -11 13 1 541.60 511.52 31.56 o -10 13 1 210.48 152.76 24.28 o -9 13 1 2416.29 2467.23 39.95 o -8 13 1 757.41 609.12 26.19 o -7 13 1 899.26 804.48 27.86 o -6 13 1 4542.52 4788.25 52.94 o -5 13 1 2391.38 2344.97 33.95 o -4 13 1 639.60 554.02 21.65 o -3 13 1 1545.63 1445.62 28.73 o -2 13 1 2143.36 2043.83 30.85 o -1 13 1 4805.22 4895.73 63.36 o 0 13 1 621.13 512.64 21.64 o 1 13 1 4859.21 5023.62 45.72 o 2 13 1 2180.67 1912.80 33.34 o 3 13 1 1541.54 1422.08 31.30 o 4 13 1 601.20 491.55 23.32 o 5 13 1 2391.43 2325.70 35.32 o 6 13 1 4473.75 4631.45 56.35 o 7 13 1 892.02 771.53 26.61 o 8 13 1 746.03 599.88 26.03 o 9 13 1 2458.96 2521.73 40.22 o 10 13 1 218.78 177.31 24.03 o 11 13 1 534.13 541.49 31.95 o 12 13 1 1490.89 1529.54 42.65 o -13 14 1 565.17 435.14 36.48 o -12 14 1 820.02 917.03 40.47 o -11 14 1 2846.09 2814.89 53.02 o -10 14 1 2654.04 2901.00 53.45 o -9 14 1 2007.36 1917.13 39.57 o -8 14 1 535.61 459.63 26.53 o -7 14 1 2209.25 2085.44 36.79 o -6 14 1 6502.58 7043.34 59.48 o -5 14 1 11283.11 12541.53 96.43 o -4 14 1 3740.09 3687.87 47.84 o -3 14 1 784.13 672.38 26.17 o -2 14 1 125.14 99.61 17.60 o -1 14 1 13194.63 14528.82 142.37 o 0 14 1 20056.46 23366.40 154.92 o 1 14 1 13298.45 14465.34 118.12 o 2 14 1 135.17 108.93 18.59 o 3 14 1 805.13 714.55 27.37 o 4 14 1 3833.39 3835.48 46.87 o 5 14 1 11214.24 12624.63 124.03 o 6 14 1 6620.51 7041.45 81.69 o 7 14 1 2162.53 2071.10 41.41 o 8 14 1 524.04 419.26 26.26 o 9 14 1 1963.58 1875.16 40.85 o 10 14 1 2677.61 2824.73 48.53 o 11 14 1 2876.30 2879.58 55.21 o 12 14 1 821.05 876.38 39.81 o 13 14 1 578.96 462.58 36.31 o -14 15 1 1540.50 1684.73 55.45 o -13 15 1 1964.30 2234.62 62.93 o -12 15 1 144.63 79.96 31.49 o -11 15 1 1579.98 1685.18 47.78 o -10 15 1 165.51 105.04 28.22 o -9 15 1 1013.22 1072.45 37.39 o -8 15 1 2130.30 2103.71 41.29 o -7 15 1 3481.35 3653.01 50.44 o -6 15 1 36.17 14.24 20.64 o -5 15 1 334.79 267.77 25.09 o -4 15 1 821.00 625.44 29.15 o -3 15 1 3138.63 3225.02 47.10 o -2 15 1 5443.12 5535.02 75.83 o -1 15 1 294.90 242.70 22.64 o 0 15 1 476.40 439.47 26.00 o 1 15 1 277.53 252.72 23.09 o 2 15 1 5511.46 5641.73 66.85 o 3 15 1 3155.70 3260.92 49.01 o 4 15 1 852.17 672.98 28.65 o 5 15 1 349.89 243.67 23.47 o 6 15 1 37.09 9.17 20.56 o 7 15 1 3595.00 3860.59 51.52 o 8 15 1 2070.22 2038.69 42.02 o 9 15 1 1019.80 1086.31 39.63 o 10 15 1 167.34 92.41 28.59 o 11 15 1 1546.50 1656.80 50.04 o 12 15 1 154.37 109.26 33.77 o 13 15 1 1989.96 2218.94 58.50 o 14 15 1 1537.43 1644.42 53.35 o -14 16 1 1708.46 1835.40 62.16 o -13 16 1 184.99 178.43 38.89 o -12 16 1 140.68 111.29 36.32 o -11 16 1 541.90 556.81 41.61 o -10 16 1 943.38 983.05 42.22 o -9 16 1 640.10 542.94 36.18 o -8 16 1 24.87 29.07 25.39 o -7 16 1 610.18 546.20 31.76 o -6 16 1 71.02 57.16 23.94 o -5 16 1 2280.67 2219.46 54.51 o -4 16 1 1091.38 978.76 34.35 o -3 16 1 319.50 233.34 25.09 o -2 16 1 699.13 534.40 29.30 o -1 16 1 1610.97 1407.59 37.32 o 0 16 1 61.71 59.83 21.72 o 1 16 1 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