#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:55:55 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242256.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_2242256 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2945 _cell_length_b 5.2945 _cell_length_c 11.7470 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.5026 _cod_data_source_file wm5391Isup2.hkl _cod_data_source_block I _shelx_title ' NT_LT_0m in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.64 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/4, x+3/4, z+3/4' 'y+1/4, -x+1/4, z+1/4' '-x, -y+1/2, z' 'x+1/2, y+1/2, z+1/2' '-y+3/4, x+5/4, z+5/4' 'y+3/4, -x+3/4, z+3/4' '-x+1/2, -y+1, z+1/2' '-x, -y, -z' 'y-1/4, -x-3/4, -z-3/4' '-y-1/4, x-1/4, -z-1/4' 'x, y-1/2, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/4, -x-1/4, -z-1/4' '-y+1/4, x+1/4, -z+1/4' 'x+1/2, y, -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 2 0 21051.97 19082.27 561.71 o -2 4 0 13530.79 13608.81 105.77 o 0 4 0 12695.96 12871.87 88.61 o 2 4 0 16787.24 16932.28 102.17 o 4 4 0 3316.14 3368.42 28.37 o -4 6 0 5061.11 5048.87 38.19 o -2 6 0 6833.05 6868.91 48.17 o 0 6 0 4927.12 4935.02 36.65 o 2 6 0 4290.08 4293.68 35.31 o 4 6 0 6348.58 6453.26 50.47 o 6 6 0 2559.11 2589.41 25.36 o -6 8 0 1510.62 1522.78 20.60 o -4 8 0 2602.78 2638.70 29.12 o -2 8 0 1621.04 1606.98 18.21 o 0 8 0 5250.72 5243.20 39.98 o 2 8 0 2766.82 2816.96 29.03 o 4 8 0 2326.81 2346.18 28.64 o 6 8 0 1045.52 1056.38 15.48 o -2 10 0 1970.26 2003.25 22.28 o 0 10 0 1198.30 1211.27 21.38 o 2 10 0 1331.97 1352.35 20.55 o 0 1 1 8962.39 8735.46 138.07 o 1 2 1 9343.42 9307.08 100.69 o -2 3 1 1165.97 1183.58 13.52 o 0 3 1 1904.27 1842.98 19.02 o 2 3 1 7178.69 7182.27 44.25 o -3 4 1 1891.68 1879.38 10.61 o -1 4 1 2786.69 2766.85 15.25 o 1 4 1 2628.88 2635.20 13.43 o 3 4 1 2364.20 2385.85 13.88 o -4 5 1 859.44 877.25 7.67 o -2 5 1 3472.88 3451.90 16.96 o 0 5 1 2454.82 2452.32 12.82 o 2 5 1 952.67 964.67 6.97 o 4 5 1 1097.77 1114.05 9.35 o -5 6 1 1675.52 1687.00 13.78 o -3 6 1 827.98 829.92 7.08 o -1 6 1 2617.27 2601.58 14.75 o 1 6 1 590.53 601.21 6.48 o 3 6 1 2262.91 2271.54 15.78 o 5 6 1 738.30 739.76 8.02 o -6 7 1 897.00 910.20 9.11 o -4 7 1 1441.95 1468.22 12.89 o -2 7 1 609.23 609.13 6.15 o 0 7 1 995.95 1014.91 7.96 o 2 7 1 1621.35 1617.33 12.75 o 4 7 1 1407.39 1390.30 12.16 o 6 7 1 318.74 324.65 7.14 o -5 8 1 725.61 728.09 8.93 o -3 8 1 688.35 687.62 7.67 o -1 8 1 904.85 907.56 7.95 o 1 8 1 1275.27 1278.10 10.30 o 3 8 1 624.08 629.48 9.07 o 5 8 1 744.66 737.91 9.00 o -4 9 1 398.19 392.21 6.53 o -2 9 1 866.99 855.02 9.01 o 0 9 1 1112.84 1094.82 10.20 o 2 9 1 408.37 404.38 6.25 o 4 9 1 384.35 387.06 6.81 o -3 10 1 807.58 804.29 9.32 o -1 10 1 296.52 308.19 5.74 o 1 10 1 701.06 714.73 9.38 o 3 10 1 282.14 274.05 6.67 o 1 1 2 30848.61 30481.64 691.04 o 0 2 2 1182.63 1250.22 15.43 o 2 2 2 107.56 125.23 4.70 o -1 3 2 11215.16 11151.29 97.15 o 1 3 2 21510.21 21375.50 233.47 o 3 3 2 12348.21 12575.76 57.30 o -2 4 2 558.34 550.33 4.15 o 0 4 2 1408.52 1370.88 8.05 o 2 4 2 114.54 116.33 1.70 o 4 4 2 1.37 3.06 0.87 o -3 5 2 6166.86 6163.57 30.29 o -1 5 2 11234.72 11330.63 53.95 o 1 5 2 6666.21 6773.77 32.01 o 3 5 2 6554.65 6632.13 32.76 o 5 5 2 4025.26 4009.75 25.46 o -4 6 2 77.20 84.44 2.80 o -2 6 2 31.78 35.99 1.59 o 0 6 2 130.88 133.36 2.46 o 2 6 2 3.01 7.64 0.89 o 4 6 2 14.99 19.95 1.59 o 6 6 2 51.58 57.68 2.68 o -5 7 2 3434.18 3424.25 24.51 o -3 7 2 3158.92 3164.29 20.41 o -1 7 2 4082.78 4070.95 22.55 o 1 7 2 4175.48 4210.23 24.94 o 3 7 2 4437.19 4432.10 29.06 o 5 7 2 2413.52 2366.33 19.87 o 7 7 2 1406.20 1413.22 15.31 o -6 8 2 86.02 91.01 3.90 o -4 8 2 115.22 117.02 3.47 o -2 8 2 4.05 7.41 1.15 o 0 8 2 2.20 7.83 1.67 o 2 8 2 127.26 128.90 3.25 o 4 8 2 113.69 116.97 3.98 o 6 8 2 0.42 3.08 1.54 o -5 9 2 1095.71 1093.86 12.36 o -3 9 2 2116.18 2120.13 16.35 o -1 9 2 2313.85 2309.99 16.91 o 1 9 2 2537.19 2516.70 18.83 o 3 9 2 1365.15 1358.85 13.49 o 5 9 2 1696.31 1724.77 20.45 o -2 10 2 16.07 16.07 1.74 o 0 10 2 4.38 4.92 1.38 o 2 10 2 39.35 44.27 3.31 o 0 1 3 8783.06 8733.86 69.74 o -1 2 3 5401.30 5397.81 69.74 o -2 3 3 6319.32 6258.42 47.09 o 0 3 3 2099.93 2074.07 12.59 o 2 3 3 2552.86 2611.44 13.93 o -3 4 3 959.62 970.94 6.97 o -1 4 3 3005.31 2968.03 15.46 o 1 4 3 4242.73 4220.07 19.33 o 3 4 3 1150.94 1176.96 7.18 o -4 5 3 1202.69 1207.77 9.66 o -2 5 3 1680.33 1668.60 10.03 o 0 5 3 1014.14 1012.39 6.35 o 2 5 3 3188.54 3220.86 16.82 o 4 5 3 1452.03 1446.46 11.42 o -5 6 3 688.07 684.07 7.88 o -3 6 3 2667.53 2645.46 16.14 o -1 6 3 789.47 793.08 6.40 o 1 6 3 1477.93 1473.59 9.75 o 3 6 3 1034.19 1052.83 8.35 o 5 6 3 1815.53 1812.68 14.54 o -6 7 3 401.25 405.41 6.78 o -4 7 3 905.53 908.39 8.72 o -2 7 3 1146.26 1144.70 9.23 o 0 7 3 2080.99 2076.81 14.29 o 2 7 3 464.71 466.81 6.49 o 4 7 3 1086.67 1085.59 12.12 o 6 7 3 637.64 636.32 9.04 o -5 8 3 564.65 565.80 7.72 o -3 8 3 537.73 530.93 6.63 o -1 8 3 988.54 985.99 8.74 o 1 8 3 1235.17 1235.26 11.08 o 3 8 3 889.32 889.43 10.90 o 5 8 3 290.61 296.20 6.74 o -4 9 3 920.63 902.74 10.44 o -2 9 3 373.42 377.71 6.00 o 0 9 3 636.82 644.59 7.47 o 2 9 3 760.39 751.41 10.57 o 4 9 3 740.65 751.22 10.56 o -3 10 3 449.58 462.57 8.43 o -1 10 3 732.08 727.99 9.73 o 1 10 3 196.27 192.55 4.98 o 3 10 3 590.37 613.49 11.26 o 0 0 4 15103.67 14674.61 349.12 o 0 2 4 26471.73 25724.82 349.96 o 2 2 4 16140.26 16177.64 123.46 o -1 3 4 15.58 14.95 1.02 o 1 3 4 1.19 0.98 0.84 o 3 3 4 447.12 436.54 3.64 o -2 4 4 8611.33 8603.60 40.10 o 0 4 4 11315.68 11281.84 59.29 o 2 4 4 7474.47 7545.25 33.17 o 4 4 4 8521.54 8613.31 44.03 o -3 5 4 100.36 102.58 2.20 o -1 5 4 8.45 13.21 1.42 o 1 5 4 39.33 46.13 1.43 o 3 5 4 437.42 417.57 4.31 o 5 5 4 163.62 164.90 3.49 o -4 6 4 3632.88 3612.96 23.82 o -2 6 4 4686.77 4706.07 24.33 o 0 6 4 6457.20 6506.04 33.61 o 2 6 4 5929.56 5964.11 30.23 o 4 6 4 3142.84 3171.68 22.30 o 6 6 4 2651.56 2640.95 20.93 o -5 7 4 0.56 4.89 1.81 o -3 7 4 28.74 31.85 1.68 o -1 7 4 208.42 207.58 3.55 o 1 7 4 36.27 44.34 2.71 o 3 7 4 30.61 34.48 2.87 o 5 7 4 1.36 5.35 1.42 o 7 7 4 27.03 27.77 2.44 o -6 8 4 1559.57 1556.69 16.82 o -4 8 4 2094.17 2035.42 17.15 o -2 8 4 3573.34 3550.11 21.89 o 0 8 4 2318.68 2314.81 17.03 o 2 8 4 2876.00 2870.11 22.56 o 4 8 4 2205.03 2169.30 24.04 o 6 8 4 1844.01 1852.41 20.06 o -5 9 4 4.29 4.25 1.48 o -3 9 4 20.94 20.98 1.94 o -1 9 4 131.98 132.48 3.33 o 1 9 4 32.11 32.90 2.46 o 3 9 4 0.57 3.46 1.37 o 5 9 4 16.49 18.56 2.59 o -2 10 4 1231.65 1237.88 14.20 o 0 10 4 1704.66 1691.72 17.24 o 2 10 4 1520.98 1517.46 18.12 o -1 2 5 6501.89 6420.51 36.64 o 1 2 5 5524.56 5639.08 32.99 o -2 3 5 1639.35 1665.87 9.90 o 0 3 5 5378.93 5299.07 23.83 o 2 3 5 705.23 705.46 4.97 o -3 4 5 3026.89 3043.09 16.94 o -1 4 5 1573.56 1572.29 8.91 o 1 4 5 947.23 962.19 5.75 o 3 4 5 2334.48 2332.73 13.46 o -4 5 5 2222.91 2187.44 15.56 o -2 5 5 794.37 799.46 6.46 o 0 5 5 2422.42 2423.84 12.86 o 2 5 5 1400.32 1425.14 9.15 o 4 5 5 1664.85 1689.99 12.86 o -5 6 5 770.64 761.92 9.07 o -3 6 5 748.76 745.29 6.73 o -1 6 5 1411.67 1414.53 9.83 o 1 6 5 2668.83 2658.33 15.71 o 3 6 5 867.51 859.75 8.21 o 5 6 5 578.31 566.20 7.57 o -6 7 5 725.51 720.93 9.93 o -4 7 5 543.64 543.84 6.48 o -2 7 5 1664.93 1665.17 12.58 o 0 7 5 767.08 775.78 7.80 o 2 7 5 1547.82 1581.60 13.32 o 4 7 5 420.91 430.36 7.83 o 6 7 5 1065.31 1080.38 12.55 o -5 8 5 529.47 514.58 8.21 o -3 8 5 1264.59 1264.80 11.76 o -1 8 5 846.93 840.12 9.36 o 1 8 5 433.71 426.20 6.71 o 3 8 5 874.51 873.60 13.75 o 5 8 5 888.80 887.14 12.55 o -4 9 5 366.29 371.24 6.74 o -2 9 5 812.94 810.71 9.75 o 0 9 5 433.88 422.70 7.03 o 2 9 5 790.89 789.04 13.93 o 4 9 5 520.53 520.26 8.58 o -1 10 5 501.98 523.85 7.64 o 1 10 5 707.53 720.19 10.07 o 1 1 6 17274.75 17027.19 128.63 o 0 2 6 0.66 -0.49 0.49 o 2 2 6 0.18 2.69 1.26 o -1 3 6 21133.86 20850.08 184.47 o 1 3 6 7386.64 7395.40 31.40 o 3 3 6 7549.77 7628.20 35.81 o -2 4 6 0.26 0.75 0.73 o 0 4 6 1.99 3.75 1.55 o 2 4 6 0.94 1.10 0.58 o 4 4 6 0.01 6.40 1.58 o -3 5 6 6107.64 6091.16 36.82 o -1 5 6 3473.19 3463.88 17.02 o 1 5 6 9844.66 9919.56 46.75 o 3 5 6 5498.75 5509.99 29.60 o 5 5 6 4346.48 4327.91 27.35 o -4 6 6 0.00 1.40 0.89 o -2 6 6 0.08 4.47 1.79 o 0 6 6 0.96 2.21 1.18 o 2 6 6 0.31 4.17 1.44 o 4 6 6 0.21 2.78 1.24 o 6 6 6 0.13 4.63 1.33 o -5 7 6 1147.81 1125.19 12.07 o -3 7 6 4025.88 3978.08 25.61 o -1 7 6 4184.41 4162.33 27.57 o 1 7 6 4087.44 4071.07 28.93 o 3 7 6 1982.28 1987.32 15.52 o 5 7 6 2602.50 2568.69 22.91 o 7 7 6 1960.99 1983.93 22.44 o -6 8 6 0.14 2.79 1.37 o -4 8 6 0.52 5.48 1.28 o -2 8 6 0.14 4.18 1.16 o 0 8 6 0.12 4.42 1.40 o 2 8 6 0.00 10.19 4.91 o 4 8 6 0.55 4.14 1.57 o 6 8 6 0.28 4.24 1.71 o -3 9 6 1401.51 1402.20 14.53 o -1 9 6 1816.53 1803.32 16.06 o 1 9 6 1466.23 1482.30 15.59 o 3 9 6 2888.20 2833.21 31.55 o 0 10 6 0.06 1.92 1.26 o 0 1 7 1295.06 1268.42 7.12 o -1 2 7 5104.72 5122.40 22.46 o 1 2 7 4004.32 3943.51 18.21 o -2 3 7 1618.71 1621.36 9.03 o 0 3 7 4161.61 4196.72 18.76 o 2 3 7 649.91 662.50 4.66 o -3 4 7 2720.17 2656.97 16.43 o -1 4 7 1393.34 1394.79 8.08 o 1 4 7 938.94 955.98 6.00 o 3 4 7 2018.30 2052.21 13.31 o -4 5 7 1999.77 1993.15 14.89 o -2 5 7 687.20 698.90 6.10 o 0 5 7 2185.98 2150.39 13.26 o 2 5 7 1371.20 1343.38 9.42 o 4 5 7 1438.45 1416.11 11.71 o -5 6 7 668.49 657.78 8.94 o -3 6 7 741.01 722.47 7.16 o -1 6 7 1213.14 1210.60 9.85 o 1 6 7 2437.65 2437.24 16.31 o 3 6 7 784.23 777.59 7.99 o 5 6 7 560.10 556.73 8.12 o -6 7 7 619.83 632.45 8.87 o -4 7 7 515.06 512.14 6.07 o -2 7 7 1569.37 1568.55 13.64 o 0 7 7 695.88 674.20 7.75 o 2 7 7 1310.65 1300.81 13.62 o 4 7 7 419.85 422.54 7.90 o 6 7 7 1022.19 1024.74 12.29 o -5 8 7 511.68 502.29 8.72 o -3 8 7 1095.36 1075.53 11.18 o -1 8 7 825.88 814.77 9.86 o 1 8 7 384.38 382.85 6.51 o 3 8 7 799.97 806.05 13.75 o 5 8 7 798.75 773.34 11.75 o -4 9 7 332.21 338.24 6.84 o -2 9 7 698.19 690.05 9.24 o 0 9 7 407.51 414.93 7.64 o 2 9 7 781.76 775.11 13.73 o 4 9 7 455.56 437.68 11.42 o -1 10 7 462.96 466.82 7.24 o 1 10 7 629.44 621.06 10.07 o 0 0 8 8679.04 8564.36 84.56 o 1 1 8 857.87 843.40 5.15 o 0 2 8 15206.62 15236.82 82.97 o 2 2 8 10035.23 10088.97 49.47 o -1 3 8 6.33 9.84 1.05 o 1 3 8 1.47 1.80 0.87 o 3 3 8 242.95 229.36 3.30 o -2 4 8 6055.27 6052.41 31.16 o 0 4 8 7780.55 7825.63 35.85 o 2 4 8 5443.62 5382.69 25.60 o 4 4 8 6713.30 6662.60 38.30 o -3 5 8 55.54 63.26 2.05 o -1 5 8 6.97 11.58 1.19 o 1 5 8 28.21 28.41 1.52 o 3 5 8 296.34 300.69 4.31 o 5 5 8 107.88 106.65 3.25 o -4 6 8 2768.50 2748.55 19.71 o -2 6 8 3787.31 3730.13 24.00 o 0 6 8 5056.04 5044.46 29.64 o 2 6 8 4604.87 4592.71 29.54 o 4 6 8 2419.75 2434.19 19.77 o 6 6 8 2238.84 2248.76 19.07 o -5 7 8 0.16 5.38 1.64 o -3 7 8 27.36 33.44 2.15 o -1 7 8 157.48 161.61 3.94 o 1 7 8 22.32 32.15 2.89 o 3 7 8 23.58 27.79 2.17 o 5 7 8 0.32 7.38 3.65 o -4 8 8 1735.37 1716.35 16.33 o -2 8 8 2946.69 2930.15 23.52 o 0 8 8 1777.59 1750.55 16.23 o 2 8 8 2421.33 2434.86 23.39 o 4 8 8 1864.15 1834.01 23.86 o -3 9 8 16.80 15.51 1.88 o -1 9 8 96.77 100.97 4.13 o 1 9 8 18.91 25.40 2.51 o 3 9 8 0.54 4.17 2.11 o 0 1 9 3371.70 3349.06 16.79 o -1 2 9 2905.66 2905.52 14.85 o 1 2 9 489.06 501.60 4.15 o -2 3 9 3494.05 3483.37 17.27 o 0 3 9 1509.51 1510.91 8.88 o 2 3 9 1586.59 1623.01 9.64 o -3 4 9 842.55 852.63 6.93 o -1 4 9 1875.91 1886.73 10.92 o 1 4 9 2634.19 2606.42 14.34 o 3 4 9 963.24 943.16 7.29 o -4 5 9 922.64 885.52 8.93 o -2 5 9 1197.61 1191.82 10.17 o 0 5 9 845.07 860.99 6.73 o 2 5 9 2272.25 2298.62 16.87 o 4 5 9 1081.64 1075.32 10.11 o -5 6 9 490.48 492.87 6.85 o -3 6 9 1968.72 1970.97 15.14 o -1 6 9 646.30 655.77 7.12 o 1 6 9 1162.76 1132.72 10.06 o 3 6 9 725.93 713.70 7.43 o 5 6 9 1391.30 1362.93 13.12 o -6 7 9 321.90 323.17 6.20 o -4 7 9 656.60 661.17 7.90 o -2 7 9 954.43 956.95 11.36 o 0 7 9 1485.58 1480.10 14.52 o 2 7 9 358.46 367.12 6.03 o 4 7 9 832.64 825.61 10.74 o 6 7 9 529.99 533.12 8.95 o -5 8 9 468.21 473.17 9.17 o -3 8 9 408.93 401.66 7.34 o -1 8 9 743.23 752.81 9.57 o 1 8 9 900.70 898.60 11.49 o 3 8 9 734.54 739.97 11.81 o 5 8 9 224.66 226.07 7.51 o -2 9 9 263.09 276.87 5.75 o 0 9 9 501.18 498.61 8.49 o 2 9 9 614.65 613.30 10.01 o 1 1 10 9999.58 10037.88 50.20 o 0 2 10 207.23 200.10 2.31 o 2 2 10 21.43 26.62 1.54 o -1 3 10 5594.36 5626.57 28.32 o 1 3 10 8596.83 8700.00 44.60 o 3 3 10 6290.60 6276.73 31.18 o -2 4 10 226.68 222.81 3.49 o 0 4 10 513.26 497.77 4.58 o 4 4 10 0.89 3.68 0.82 o -3 5 10 3758.69 3750.14 23.24 o -1 5 10 5951.39 5929.12 32.26 o 1 5 10 4070.28 4024.86 23.33 o 3 5 10 3888.77 3924.80 25.70 o 5 5 10 2537.48 2509.72 17.90 o -4 6 10 48.51 57.91 3.24 o -2 6 10 20.13 23.78 2.65 o 0 6 10 84.52 89.74 2.59 o 2 6 10 0.80 5.24 1.91 o 4 6 10 11.97 14.09 1.78 o 6 6 10 31.68 35.66 2.65 o -5 7 10 2283.70 2257.89 21.63 o -3 7 10 2125.00 2110.25 17.52 o -1 7 10 2681.02 2670.72 21.51 o 1 7 10 2591.97 2511.18 22.03 o 3 7 10 2872.21 2837.23 23.54 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