#------------------------------------------------------------------------------ #$Date: 2016-07-20 04:07:08 +0300 (Wed, 20 Jul 2016) $ #$Revision: 184528 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241771.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_2241771 _cell_angle_alpha 90.000 _cell_angle_beta 94.626 _cell_angle_gamma 90.000 _cell_length_a 7.2560 _cell_length_b 20.6540 _cell_length_c 7.0160 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.7098 _cod_data_source_file wm5307Isup2.hkl _cod_data_source_block I _shelx_title ' YCu(TeO~3~)~2~(NO~3~)(H~2~O)~3~' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.49 _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 1 0 0 2863.63 2801.98 106.68 o 2 0 0 29867.98 38110.65 2851.35 o 3 0 0 2622.15 2917.26 109.63 o 5 0 0 474.32 493.09 21.36 o 6 0 0 368.49 584.59 48.88 o 7 0 0 2.66 35.31 12.36 o 8 0 0 6518.40 7315.45 336.26 o 9 0 0 14.95 60.58 15.84 o 10 0 0 1478.00 1615.57 63.69 o 1 1 0 44.42 49.48 2.35 o 2 1 0 1179.86 1230.93 34.02 o 3 1 0 1078.75 1248.16 33.65 o 5 1 0 90.26 151.97 8.04 o 6 1 0 6757.20 6957.58 184.51 o 7 1 0 845.93 990.89 28.41 o 8 1 0 37381.68 39505.12 1038.49 o 9 1 0 41.53 94.60 10.98 o 10 1 0 910.07 1040.70 36.76 o 1 2 0 537.06 541.80 14.58 o 2 2 0 10863.10 10712.83 283.20 o 3 2 0 519.71 586.75 16.47 o 4 2 0 30035.17 31925.85 843.35 o 5 2 0 105.01 113.38 7.72 o 6 2 0 51.62 85.16 7.82 o 7 2 0 6.42 20.91 8.84 o 8 2 0 1367.16 2008.80 97.35 o 9 2 0 57.22 114.96 11.01 o 10 2 0 420.05 502.83 23.18 o 1 3 0 11.91 29.89 2.88 o 2 3 0 15091.62 14657.28 488.96 o 3 3 0 582.19 711.45 19.54 o 4 3 0 5796.46 5698.39 151.01 o 5 3 0 832.63 865.13 24.32 o 6 3 0 32652.60 33586.93 887.52 o 7 3 0 267.94 351.36 13.22 o 8 3 0 752.15 944.05 29.46 o 9 3 0 206.71 294.95 13.72 o 10 3 0 4178.22 3901.32 244.01 o 0 4 0 2796.75 2590.90 97.00 o 1 4 0 150.36 171.88 9.54 o 3 4 0 558.97 840.00 24.24 o 4 4 0 3510.89 3666.27 97.53 o 5 4 0 904.46 1002.32 40.26 o 6 4 0 2309.62 2416.42 129.94 o 7 4 0 1.23 19.07 8.68 o 8 4 0 23.15 96.77 10.46 o 9 4 0 142.67 183.19 12.15 o 10 4 0 13522.69 12976.82 365.79 o 1 5 0 54.68 34.73 4.28 o 3 5 0 172.21 150.75 6.30 o 4 5 0 19840.85 19668.42 518.74 o 5 5 0 5884.37 5726.53 175.54 o 6 5 0 92524.65 108202.33 3300.01 o 7 5 0 1032.46 1227.68 34.26 o 8 5 0 8433.44 8430.78 284.80 o 9 5 0 333.37 409.92 17.89 o 10 5 0 16403.13 15255.88 1031.17 o 1 6 0 3240.66 3071.85 81.98 o 3 6 0 3627.53 3525.39 93.72 o 4 6 0 7300.68 7125.72 188.54 o 5 6 0 674.35 650.42 23.97 o 6 6 0 571.86 734.54 43.19 o 7 6 0 1.67 25.79 8.51 o 8 6 0 555.92 628.57 23.67 o 9 6 0 366.64 442.29 16.45 o 1 7 0 986.41 946.77 26.45 o 2 7 0 1838.58 1720.62 46.14 o 3 7 0 3010.46 2885.02 76.59 o 4 7 0 15.89 47.01 5.41 o 5 7 0 5017.70 4827.06 162.21 o 6 7 0 22484.73 22379.94 590.99 o 7 7 0 1908.56 2086.28 56.39 o 8 7 0 286.57 409.10 33.55 o 9 7 0 721.69 801.63 24.22 o 2 8 0 17151.52 17510.46 494.79 o 3 8 0 5163.89 4922.51 130.47 o 4 8 0 5175.56 5167.88 137.07 o 5 8 0 810.67 867.13 28.78 o 6 8 0 192.05 205.02 9.96 o 7 8 0 119.08 173.02 9.85 o 8 8 0 745.95 776.00 26.55 o 9 8 0 390.65 442.16 17.37 o 1 9 0 3515.84 3328.53 88.25 o 2 9 0 12515.27 12436.16 328.54 o 3 9 0 8343.33 8058.50 213.42 o 4 9 0 28372.65 27591.29 726.51 o 5 9 0 10328.67 9859.42 260.76 o 6 9 0 17185.21 17113.51 452.00 o 7 9 0 2701.44 2740.38 77.17 o 8 9 0 13877.23 13868.98 405.20 o 9 9 0 1701.33 1746.41 56.61 o 1 10 0 31570.28 31001.50 942.58 o 2 10 0 50349.59 55432.61 2385.24 o 3 10 0 11748.72 11332.06 299.45 o 4 10 0 20594.64 20104.90 612.65 o 5 10 0 1973.35 2135.99 61.47 o 6 10 0 2213.93 2162.23 141.87 o 7 10 0 8.01 29.51 8.74 o 8 10 0 1483.77 1734.93 72.05 o 9 10 0 1386.94 1386.43 41.59 o 1 11 0 1523.10 1497.27 40.03 o 2 11 0 12064.18 11296.78 298.17 o 3 11 0 7560.63 7180.26 189.90 o 4 11 0 28335.87 27288.36 718.04 o 5 11 0 15764.42 14786.11 389.68 o 6 11 0 32983.99 33037.00 870.97 o 7 11 0 2608.16 2892.05 77.52 o 8 11 0 11799.79 11806.66 311.33 o 9 11 0 3590.55 3399.48 110.40 o 0 12 0 26598.76 25031.53 1321.00 o 1 12 0 45348.87 46245.87 2498.40 o 2 12 0 18925.20 18234.92 482.17 o 3 12 0 7477.75 7112.97 217.27 o 4 12 0 3524.65 3394.96 90.41 o 5 12 0 1993.94 2111.77 59.66 o 6 12 0 11.00 70.94 9.44 o 7 12 0 232.85 236.99 18.15 o 8 12 0 194.61 233.12 18.31 o 9 12 0 2057.88 1864.90 59.27 o 1 13 0 2412.00 2296.10 62.53 o 2 13 0 229.72 260.76 9.42 o 3 13 0 7578.92 6695.69 204.34 o 4 13 0 1434.67 1437.86 39.36 o 5 13 0 13031.22 12634.51 333.79 o 6 13 0 238.73 338.75 15.51 o 7 13 0 5087.07 5095.21 144.60 o 8 13 0 1156.31 1223.61 34.51 o 9 13 0 4495.00 3931.65 215.32 o 0 14 0 36236.91 36223.80 1351.18 o 1 14 0 14258.15 13878.86 366.31 o 2 14 0 26257.84 26722.40 815.51 o 3 14 0 7576.01 7377.75 195.24 o 4 14 0 6582.89 6511.96 172.45 o 5 14 0 1412.10 1486.06 53.45 o 6 14 0 87.35 186.97 16.94 o 7 14 0 112.71 200.97 24.47 o 8 14 0 1330.35 1256.13 41.10 o 1 15 0 375.36 415.48 12.67 o 2 15 0 8120.32 7655.01 234.03 o 3 15 0 5506.10 5368.38 171.87 o 4 15 0 23864.52 23492.96 620.70 o 5 15 0 12132.92 11426.90 302.14 o 6 15 0 21326.08 20683.44 545.92 o 7 15 0 10564.51 10139.28 268.10 o 8 15 0 18262.95 16837.16 444.45 o 0 16 0 23042.78 24919.07 1041.66 o 1 16 0 5419.93 5357.19 141.45 o 2 16 0 23603.64 23382.17 616.93 o 3 16 0 5506.64 5620.17 149.19 o 4 16 0 10481.89 10429.25 275.75 o 5 16 0 1460.61 1546.88 42.26 o 6 16 0 926.39 973.77 55.23 o 7 16 0 278.01 330.82 41.06 o 8 16 0 1189.98 1123.46 59.73 o 1 17 0 476.84 580.53 16.92 o 2 17 0 3369.65 3350.64 88.95 o 3 17 0 2313.68 2431.41 64.96 o 4 17 0 3257.89 3370.18 89.84 o 5 17 0 4598.64 4584.86 128.55 o 6 17 0 9235.66 8824.09 233.22 o 7 17 0 7487.45 6941.00 183.68 o 8 17 0 3427.05 3063.75 105.87 o 0 18 0 301.96 380.88 17.06 o 1 18 0 4545.72 4759.59 126.16 o 2 18 0 252.14 469.95 35.95 o 3 18 0 2706.09 2686.37 71.97 o 4 18 0 793.83 897.27 25.70 o 5 18 0 231.00 296.76 13.64 o 6 18 0 6.01 15.38 9.30 o 7 18 0 35.74 49.37 10.47 o 1 19 0 218.99 275.41 10.29 o 2 19 0 1780.67 1803.63 48.67 o 3 19 0 1334.74 1444.90 39.58 o 4 19 0 12560.79 12362.38 326.64 o 5 19 0 3513.04 3500.09 93.23 o 6 19 0 3793.62 3566.61 95.14 o 7 19 0 1259.45 1067.18 33.12 o 0 20 0 70073.07 75629.11 3264.20 o 1 20 0 1922.42 2124.75 56.87 o 2 20 0 11464.83 11616.24 307.56 o 3 20 0 675.04 795.08 23.12 o 4 20 0 11404.34 11601.43 306.67 o 5 20 0 539.39 592.04 19.10 o 6 20 0 355.60 441.19 27.67 o 7 20 0 0.49 15.64 11.12 o 1 21 0 115.12 142.81 7.89 o 2 21 0 797.51 952.32 35.57 o 3 21 0 83.84 99.83 8.82 o 4 21 0 24318.03 23578.21 621.43 o 5 21 0 773.53 810.18 25.57 o 6 21 0 7330.12 6818.38 180.56 o 7 21 0 11.06 17.72 16.31 o 0 22 0 23354.28 25142.31 936.61 o 1 22 0 2011.53 2269.05 60.96 o 2 22 0 421.93 528.24 16.48 o 3 22 0 192.65 246.18 10.72 o 4 22 0 7313.65 7207.04 190.79 o 5 22 0 17.51 24.35 9.27 o 6 22 0 150.74 151.97 11.90 o 1 23 0 12.68 22.43 7.36 o 2 23 0 587.00 658.32 20.81 o 3 23 0 126.40 173.40 9.80 o 4 23 0 4087.19 4071.55 108.35 o 5 23 0 22.74 48.86 10.37 o 6 23 0 2526.82 2263.87 61.41 o 0 24 0 158.96 298.46 18.62 o 1 24 0 80.34 127.88 8.54 o 2 24 0 15858.93 16240.62 428.53 o 3 24 0 18.87 42.70 8.38 o 4 24 0 18.61 48.58 12.89 o 5 24 0 10.38 6.55 10.01 o 1 25 0 3.89 15.50 7.34 o 2 25 0 8493.35 8407.81 222.04 o 3 25 0 43.99 62.39 8.85 o 4 25 0 1809.63 1840.21 61.35 o 5 25 0 297.44 262.73 16.08 o 0 26 0 5949.69 6535.75 244.54 o 1 26 0 275.65 407.57 16.34 o 2 26 0 32879.45 34196.31 903.59 o 3 26 0 27.50 52.54 8.94 o 4 26 0 1145.25 1257.17 38.26 o 1 27 0 37.58 56.07 8.75 o 2 27 0 4881.15 4897.12 139.08 o 3 27 0 71.74 85.41 10.06 o 0 28 0 1338.49 1454.63 56.51 o 1 28 0 170.32 246.84 11.41 o 2 28 0 5009.86 5006.21 132.87 o -10 1 1 3604.74 3582.32 102.30 o -9 1 1 521.40 625.62 25.64 o -8 1 1 461.19 644.96 21.28 o -7 1 1 145.57 176.70 10.35 o -6 1 1 66.17 134.00 11.92 o -5 1 1 48.78 115.96 7.01 o -4 1 1 2299.56 2438.38 65.23 o -3 1 1 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451.91 445.15 12.26 o 1 6 1 452.15 374.47 12.63 o 2 6 1 470.89 576.45 15.99 o 3 6 1 1166.10 1109.81 36.60 o 4 6 1 15113.69 14565.73 384.42 o 5 6 1 3931.34 3932.30 104.69 o 6 6 1 1685.67 1833.94 49.91 o 7 6 1 4270.78 4302.37 114.06 o 8 6 1 17606.43 17520.86 461.55 o 9 6 1 1645.14 1821.33 57.94 o -9 7 1 208.57 253.13 12.98 o -8 7 1 5321.53 5339.44 159.79 o -7 7 1 1028.49 1084.40 30.63 o -6 7 1 209.72 214.98 11.43 o -5 7 1 805.92 840.73 25.43 o -4 7 1 27622.42 27734.94 732.55 o -3 7 1 7902.33 7752.88 205.12 o -2 7 1 4441.35 4009.49 106.64 o -1 7 1 2134.65 2008.53 53.33 o 1 7 1 15332.36 14095.80 372.22 o 2 7 1 27101.78 28795.75 819.10 o 3 7 1 2322.28 2366.09 63.16 o 4 7 1 22384.64 23172.14 611.83 o 5 7 1 1103.26 1233.25 36.26 o 6 7 1 188.12 292.02 21.72 o 7 7 1 0.72 40.22 8.97 o 8 7 1 2365.29 2763.19 168.43 o 9 7 1 343.95 418.95 23.31 o -9 8 1 423.39 475.40 23.02 o -8 8 1 30609.42 31497.52 917.52 o -7 8 1 7301.43 7406.98 195.73 o -6 8 1 13517.93 13557.80 358.31 o -5 8 1 598.02 614.92 18.18 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