#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013550.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_2013550_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Roth, Georg' _publ_section_title ; \b-Y~2~Si~2~O~7~, a new thortveitite-type compound, determined at 100 and 280K ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i103 _journal_page_last i106 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.724 _cell_angle_gamma 90.000 _cell_length_a 6.8667 _cell_length_b 8.9589 _cell_length_c 4.7167 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.6679 _[local]_cod_data_source_file bc1023100Ksup3.hkl _[local]_cod_data_source_block 100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' gelblicher xx aus NaYSi2O6 Flux NaPbO, 100 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 2100.32 1983.22 101.59 o 4 0 0 18756.26 18093.59 1280.27 o 6 0 0 2521.43 2502.51 84.82 o 8 0 0 5528.35 5570.19 144.77 o 1 1 0 1553.52 1588.65 27.62 o 3 1 0 1646.26 1604.84 17.52 o 5 1 0 355.56 384.88 13.21 o 7 1 0 2436.14 2362.37 65.16 o 9 1 0 19.63 12.82 10.82 o 0 2 0 704.40 629.70 35.41 o 2 2 0 9230.99 8974.46 109.52 o 4 2 0 3898.53 3710.58 36.29 o 6 2 0 2959.33 2894.85 50.83 o 8 2 0 1335.86 1314.35 23.18 o 1 3 0 9641.68 9433.46 218.62 o 3 3 0 8607.59 8777.19 113.16 o 5 3 0 9043.32 9031.07 179.01 o 7 3 0 1606.44 1582.84 14.58 o 9 3 0 2265.09 2350.25 52.50 o 0 4 0 2519.76 2665.40 62.84 o 2 4 0 472.18 589.02 30.62 o 4 4 0 66.79 112.18 13.13 o 6 4 0 253.60 266.28 12.85 o 8 4 0 82.58 87.38 11.67 o 1 5 0 8278.20 8387.38 84.38 o 3 5 0 7122.38 7152.19 55.56 o 5 5 0 1415.19 1469.17 20.90 o 7 5 0 5564.27 5478.79 64.93 o 9 5 0 1078.94 1107.97 207.47 o 0 6 0 14182.61 13596.52 39.40 o 2 6 0 55.56 84.11 16.06 o 4 6 0 4197.95 4237.82 208.05 o 6 6 0 287.00 320.70 12.25 o 8 6 0 1542.94 1489.78 275.66 o 1 7 0 2838.11 2819.84 21.01 o 3 7 0 1269.86 1211.92 20.75 o 5 7 0 5214.10 5782.19 96.63 o 7 7 0 98.32 99.94 14.47 o 0 8 0 626.05 651.50 19.57 o 2 8 0 8153.54 8070.25 131.96 o 4 8 0 1965.13 2024.22 70.69 o 6 8 0 3430.57 3571.19 78.18 o 1 9 0 19.36 53.67 11.44 o 3 9 0 0.18 31.83 14.13 o 5 9 0 519.14 517.30 19.48 o 7 9 0 108.95 69.24 26.04 o 0 10 0 5250.21 4999.57 25.26 o 2 10 0 2797.97 2632.27 49.24 o 4 10 0 2220.31 2216.80 85.30 o 6 10 0 2290.35 1977.16 425.18 o 1 11 0 1341.48 1326.46 13.85 o 3 11 0 1352.32 1305.58 27.89 o 5 11 0 283.02 251.53 18.06 o 0 12 0 61.93 40.02 20.22 o 2 12 0 1409.75 1376.49 55.76 o 4 12 0 120.39 101.87 30.57 o 1 13 0 2260.58 2246.06 62.76 o -10 0 1 2894.49 2676.71 54.88 o -8 0 1 1268.46 1261.48 25.42 o -6 0 1 7411.63 7327.22 42.13 o -4 0 1 2953.14 2662.32 54.66 o 0 0 1 6082.32 6210.17 141.07 o 2 0 1 7272.46 7054.35 37.80 o 4 0 1 7866.70 7887.25 155.08 o 6 0 1 3266.76 3195.38 129.60 o 8 0 1 4814.19 4753.60 70.27 o -9 1 1 1058.92 1051.33 69.71 o -7 1 1 108.54 128.02 13.53 o -5 1 1 813.11 766.18 16.46 o -3 1 1 7070.48 7157.84 53.82 o -1 1 1 553.00 565.14 19.16 o 1 1 1 8218.94 8178.96 197.70 o 3 1 1 330.85 388.41 14.20 o 5 1 1 5898.62 5727.92 46.13 o 7 1 1 32.55 43.86 10.80 o 9 1 1 843.34 849.94 11.57 o -10 2 1 1007.24 949.11 32.96 o -8 2 1 3144.05 3155.97 138.23 o -6 2 1 2443.96 2344.71 45.33 o -4 2 1 9976.66 10276.14 337.04 o -2 2 1 1334.02 1383.69 24.68 o 0 2 1 21676.93 22317.07 268.72 o 2 2 1 7140.97 7230.92 26.71 o 4 2 1 6259.77 6091.35 50.39 o 6 2 1 2257.89 2178.07 61.42 o 8 2 1 1274.00 1270.27 41.66 o -9 3 1 276.52 264.99 18.90 o -7 3 1 7407.18 7669.10 184.82 o -5 3 1 1249.09 1267.49 26.26 o -3 3 1 8884.09 9413.59 35.97 o 1 3 1 12778.03 13633.33 195.03 o 3 3 1 7085.56 7367.48 143.29 o 5 3 1 1670.28 1602.38 14.22 o 7 3 1 2716.62 2662.96 39.37 o 9 3 1 1273.62 1363.10 23.35 o -8 4 1 4.13 -16.63 18.88 o -6 4 1 145.39 216.80 22.03 o -4 4 1 186.18 235.94 20.45 o -2 4 1 3125.17 3184.05 50.88 o 0 4 1 1093.73 1189.26 26.12 o 2 4 1 373.24 403.07 18.05 o 4 4 1 62.77 55.36 12.01 o 6 4 1 323.75 365.88 14.30 o 8 4 1 50.87 73.52 9.77 o -9 5 1 3940.44 3758.68 372.80 o -7 5 1 1525.29 1537.37 19.94 o -5 5 1 6554.96 6393.36 193.33 o -3 5 1 9411.46 9566.70 157.90 o -1 5 1 9198.98 9399.19 273.73 o 1 5 1 11025.15 10960.18 242.18 o 3 5 1 2670.37 2733.93 113.71 o 5 5 1 9822.05 10056.22 174.08 o 7 5 1 1887.29 1954.18 15.21 o -8 6 1 100.95 101.76 13.50 o -6 6 1 1774.75 1644.35 149.80 o -4 6 1 116.07 123.35 14.00 o -2 6 1 5959.84 5922.68 226.34 o 0 6 1 216.63 247.76 21.25 o 2 6 1 1252.93 1290.64 37.15 o 4 6 1 1185.73 1206.26 32.15 o 6 6 1 561.68 579.23 19.30 o 8 6 1 1309.28 1351.25 27.51 o -7 7 1 1449.06 1333.28 152.58 o -5 7 1 1796.34 1810.23 60.07 o -3 7 1 267.47 275.81 12.19 o -1 7 1 4520.81 4393.67 104.89 o 1 7 1 211.25 211.10 17.31 o 3 7 1 6684.32 6834.55 128.76 o 5 7 1 75.71 88.81 13.25 o 7 7 1 2122.21 2207.64 42.79 o -8 8 1 3090.67 3010.79 444.19 o -6 8 1 1899.91 1821.82 45.50 o -4 8 1 6873.47 6673.28 196.66 o -2 8 1 1425.28 1377.67 29.88 o 0 8 1 8818.18 8184.02 193.66 o 2 8 1 4229.28 4077.20 114.11 o 4 8 1 3775.70 3954.28 90.24 o 6 8 1 2672.36 2743.78 65.05 o -7 9 1 458.14 423.22 34.64 o -5 9 1 176.10 200.21 20.53 o -3 9 1 6.89 32.79 12.92 o -1 9 1 40.51 81.17 13.46 o 1 9 1 1.08 23.32 15.95 o 3 9 1 224.61 220.96 33.07 o 5 9 1 277.67 291.19 13.45 o 7 9 1 23.06 20.08 14.76 o -6 10 1 1975.53 1869.59 226.73 o -4 10 1 1175.09 1126.06 35.07 o -2 10 1 5931.12 5692.00 87.06 o 0 10 1 990.82 950.79 12.71 o 2 10 1 3565.96 3445.10 18.85 o 4 10 1 1339.13 1423.20 80.77 o 6 10 1 2300.38 2321.86 29.67 o -5 11 1 1983.78 1704.63 517.11 o -3 11 1 1182.48 1125.74 47.37 o -1 11 1 1968.42 1902.85 54.02 o 1 11 1 1537.38 1464.85 13.65 o 3 11 1 609.18 627.68 38.19 o 5 11 1 2086.15 2221.06 52.70 o -4 12 1 1214.20 1072.01 168.61 o -2 12 1 34.96 45.50 20.66 o 0 12 1 1555.46 1490.97 29.19 o 2 12 1 423.32 427.30 17.46 o -1 13 1 3031.63 2978.06 101.51 o -10 0 2 1856.95 1699.47 123.24 o -8 0 2 3507.21 3570.32 105.15 o -6 0 2 5425.03 5318.35 187.36 o -4 0 2 11625.50 12704.30 806.41 o -2 0 2 13175.13 13656.38 173.03 o 0 0 2 5938.93 5593.77 231.42 o 2 0 2 18105.65 18790.68 1226.98 o 4 0 2 4663.77 4387.68 259.85 o 6 0 2 7637.89 7571.92 379.80 o 8 0 2 742.09 784.12 15.38 o -9 1 2 16.43 18.50 17.67 o -7 1 2 455.54 462.64 16.42 o -5 1 2 1299.96 1373.83 19.47 o -3 1 2 247.04 245.60 26.36 o -1 1 2 890.90 756.88 19.98 o 1 1 2 53.45 200.65 79.19 o 3 1 2 3141.77 3208.77 38.60 o 5 1 2 113.70 164.37 18.76 o 7 1 2 246.46 252.47 10.70 o -10 2 2 1980.12 1729.55 48.92 o -8 2 2 605.92 561.41 17.92 o -6 2 2 5277.10 5169.61 195.00 o -4 2 2 189.75 220.20 17.64 o -2 2 2 12621.46 12472.15 151.92 o 0 2 2 3477.24 3529.86 24.25 o 2 2 2 4510.93 4537.71 19.24 o 4 2 2 2112.28 2190.88 41.76 o 6 2 2 1148.26 1138.33 21.94 o 8 2 2 2726.24 2717.77 51.53 o -9 3 2 4200.50 4064.95 153.69 o -7 3 2 2238.92 2180.96 184.68 o -5 3 2 3578.25 3321.19 58.34 o -3 3 2 9466.68 10334.50 567.36 o -1 3 2 5697.60 5579.63 135.62 o 1 3 2 19406.24 20163.25 237.87 o 3 3 2 654.30 684.63 26.77 o 5 3 2 7900.64 7790.18 104.17 o 7 3 2 1233.19 1202.73 24.11 o -8 4 2 952.18 909.71 61.55 o -6 4 2 306.37 314.75 40.28 o -4 4 2 5127.87 5449.07 343.96 o -2 4 2 1126.14 1248.10 25.15 o 2 4 2 16.40 52.95 12.36 o 4 4 2 751.56 751.33 19.20 o 6 4 2 288.04 287.17 10.71 o 8 4 2 37.06 21.11 10.45 o -9 5 2 768.60 788.99 46.74 o -7 5 2 3360.23 2984.38 271.07 o -5 5 2 5262.53 5163.25 250.35 o -3 5 2 3872.14 3705.10 123.90 o -1 5 2 7753.26 7867.69 271.99 o 1 5 2 1815.64 1873.85 27.31 o 3 5 2 10393.24 10471.97 124.72 o 5 5 2 1740.54 1763.53 51.53 o 7 5 2 2699.09 2756.44 59.10 o -8 6 2 869.25 840.71 53.71 o -6 6 2 834.26 773.74 39.93 o -4 6 2 3258.95 3293.60 170.82 o -2 6 2 1305.41 1299.17 78.38 o 0 6 2 1036.64 1093.32 14.37 o 2 6 2 3345.60 3301.36 118.16 o 4 6 2 770.68 784.73 42.95 o 6 6 2 2233.85 2255.27 29.26 o -7 7 2 1086.21 1023.40 141.39 o -5 7 2 948.32 922.46 20.80 o -3 7 2 2906.62 2880.50 36.96 o -1 7 2 1855.89 1924.10 23.67 o 1 7 2 4582.48 4525.43 40.59 o 3 7 2 530.21 564.79 39.04 o 5 7 2 1714.61 1700.37 73.71 o 7 7 2 1171.44 1193.13 27.30 o -8 8 2 1173.72 1170.13 173.01 o -6 8 2 3341.99 3053.82 202.37 o -4 8 2 1148.72 1132.01 22.84 o -2 8 2 5653.27 5844.57 98.83 o 0 8 2 3817.66 3726.74 29.94 o 2 8 2 2671.68 2695.62 44.52 o 4 8 2 2862.82 2908.31 72.90 o 6 8 2 1075.58 1134.76 26.34 o -7 9 2 1.21 28.43 14.74 o -5 9 2 4.93 6.67 15.15 o -3 9 2 193.59 193.20 12.97 o -1 9 2 38.66 60.31 11.42 o 1 9 2 1006.81 973.03 15.06 o 3 9 2 560.07 563.67 25.74 o 5 9 2 388.16 373.93 16.35 o -6 10 2 543.01 493.93 23.17 o -4 10 2 7043.23 6619.72 982.32 o -2 10 2 625.17 659.44 19.99 o 0 10 2 4990.50 4757.25 50.27 o 2 10 2 1820.63 1909.68 27.82 o 4 10 2 3099.55 3100.30 34.83 o -5 11 2 1143.28 1123.91 35.59 o -3 11 2 645.39 645.44 23.52 o -1 11 2 1855.50 1799.58 38.03 o 1 11 2 156.54 181.46 16.76 o 3 11 2 2993.17 3164.85 117.58 o -4 12 2 31.39 5.81 14.91 o -2 12 2 928.11 936.61 42.87 o 0 12 2 396.90 402.95 16.66 o 2 12 2 235.90 264.61 20.66 o -8 0 3 1590.89 1562.64 31.75 o -6 0 3 7785.18 7807.55 585.73 o -4 0 3 1876.62 1934.71 45.09 o -2 0 3 8123.38 7668.88 321.73 o 0 0 3 6125.86 5783.82 29.39 o 2 0 3 7444.80 7228.21 332.65 o 4 0 3 4127.31 4290.88 86.01 o 6 0 3 1562.55 1575.64 18.28 o 8 0 3 2393.23 2475.02 17.92 o -9 1 3 815.90 797.67 22.54 o -7 1 3 736.98 767.28 21.19 o -5 1 3 656.05 654.04 17.59 o -3 1 3 1089.00 1080.11 19.86 o -1 1 3 426.67 508.49 49.09 o 1 1 3 4201.04 4210.49 48.36 o 3 1 3 397.43 419.36 14.67 o 5 1 3 521.82 512.35 18.42 o 7 1 3 349.58 356.11 15.32 o -8 2 3 3232.49 3191.25 94.28 o -6 2 3 753.53 759.82 18.52 o -4 2 3 7669.23 8242.42 53.21 o -2 2 3 5413.63 5226.18 57.88 o 0 2 3 3311.48 3215.60 21.65 o 2 2 3 5093.19 5197.07 110.47 o 4 2 3 1384.89 1325.36 31.48 o 6 2 3 5035.16 5015.19 70.08 o -9 3 3 1939.35 1933.31 21.03 o -7 3 3 602.58 563.54 33.31 o -5 3 3 7502.77 7714.31 240.85 o -3 3 3 945.03 961.06 29.63 o -1 3 3 14166.07 13551.50 204.19 o 1 3 3 163.68 172.64 13.52 o 3 3 3 7481.27 7461.87 28.90 o 5 3 3 1459.98 1457.47 23.30 o 7 3 3 2193.54 2161.67 25.62 o -8 4 3 97.52 89.63 26.08 o -6 4 3 942.62 949.92 58.95 o -4 4 3 222.80 255.01 18.11 o -2 4 3 6.24 27.41 13.29 o 0 4 3 621.36 583.50 14.10 o 2 4 3 56.65 104.24 18.44 o 4 4 3 818.36 825.11 27.47 o 6 4 3 669.29 685.82 15.04 o -9 5 3 2308.64 2269.50 129.89 o -7 5 3 4291.11 4035.92 197.24 o -5 5 3 2753.92 2809.54 157.93 o -3 5 3 7546.89 7700.73 94.67 o -1 5 3 2565.75 2416.52 50.31 o 1 5 3 11967.42 11761.31 278.38 o 3 5 3 2622.02 2626.95 43.10 o 5 5 3 3505.53 3501.35 86.50 o 7 5 3 1914.23 1958.73 27.29 o -8 6 3 160.61 173.93 21.88 o -6 6 3 2308.78 2196.62 151.12 o -4 6 3 83.63 91.98 31.87 o -2 6 3 1483.87 1519.07 29.46 o 0 6 3 1056.62 1062.88 25.84 o 2 6 3 1219.75 1199.48 36.48 o 4 6 3 939.68 919.39 12.23 o 6 6 3 114.64 130.68 12.45 o -7 7 3 861.26 795.94 48.63 o -5 7 3 968.35 926.20 112.67 o -3 7 3 1482.34 1546.93 45.74 o -1 7 3 2165.03 2165.38 33.10 o 1 7 3 375.17 410.07 15.61 o 3 7 3 1447.43 1400.58 52.36 o 5 7 3 1019.00 1050.18 35.57 o -6 8 3 1027.29 960.90 75.91 o -4 8 3 5571.05 5741.77 172.54 o -2 8 3 3300.20 3485.75 191.82 o 0 8 3 3371.59 3535.82 28.22 o 2 8 3 3289.50 3218.86 126.80 o 4 8 3 1976.57 2028.39 55.14 o -5 9 3 255.20 258.64 13.72 o -3 9 3 302.65 312.25 17.06 o -1 9 3 713.03 781.40 18.80 o 1 9 3 989.53 1030.53 33.56 o 3 9 3 284.33 324.76 23.01 o 5 9 3 37.00 23.07 20.77 o -4 10 3 936.86 938.73 18.66 o -2 10 3 1863.52 1836.92 30.98 o 0 10 3 3188.84 3290.47 99.75 o 2 10 3 1142.73 1133.64 45.56 o 4 10 3 3017.66 3123.83 41.80 o -3 11 3 2334.29 2297.60 344.88 o -1 11 3 192.43 222.30 15.15 o 1 11 3 3550.27 3652.65 92.24 o -2 12 3 393.83 370.35 16.12 o 0 12 3 363.37 420.02 17.77 o -6 0 4 1024.25 1035.61 39.38 o -4 0 4 7874.83 8371.74 172.50 o -2 0 4 5512.43 5483.32 126.11 o 0 0 4 7117.93 6677.93 115.03 o 2 0 4 5479.12 5387.15 111.17 o 4 0 4 1833.01 1854.17 21.30 o 6 0 4 4416.17 4447.91 87.87 o -7 1 4 16.88 3.96 20.35 o -5 1 4 1150.87 1201.72 16.26 o -3 1 4 99.71 104.59 14.85 o -1 1 4 3877.59 3672.46 69.36 o 1 1 4 57.94 63.11 13.70 o 3 1 4 639.01 608.21 17.44 o 5 1 4 98.23 167.35 37.02 o 7 1 4 299.09 314.98 16.89 o -8 2 4 496.30 512.79 19.66 o -6 2 4 2966.21 3072.92 24.88 o -4 2 4 2670.84 2767.43 40.32 o -2 2 4 1059.99 971.97 27.30 o 0 2 4 3930.45 3654.96 44.50 o 2 2 4 877.80 886.45 24.91 o 4 2 4 4514.94 4362.53 90.12 o 6 2 4 220.75 224.69 10.79 o -9 3 4 891.95 877.16 34.75 o -7 3 4 3825.64 3856.32 137.51 o -5 3 4 2285.15 2408.05 42.79 o -3 3 4 6300.04 6214.28 120.85 o -1 3 4 1877.94 1886.01 16.41 o 1 3 4 4664.12 4576.82 66.54 o 3 3 4 4461.98 4537.57 67.38 o 5 3 4 1397.67 1398.73 22.01 o -8 4 4 268.71 244.56 18.72 o -6 4 4 33.10 37.34 16.45 o -4 4 4 5.65 -9.54 20.20 o -2 4 4 1474.94 1438.74 33.57 o 0 4 4 25.26 29.80 13.17 o 2 4 4 1134.61 1131.30 24.77 o 4 4 4 300.64 330.62 17.85 o 6 4 4 896.08 951.03 28.06 o -7 5 4 1103.53 1105.04 65.13 o -5 5 4 4228.68 4160.70 271.59 o -3 5 4 1441.91 1485.99 32.85 o -1 5 4 7889.07 7713.14 169.68 o 1 5 4 1841.20 1793.77 37.28 o 3 5 4 2690.39 2691.69 15.37 o 5 5 4 2080.57 2067.64 44.03 o -8 6 4 2169.27 1963.08 29.83 o -6 6 4 59.27 54.41 16.59 o -4 6 4 1891.22 1993.25 68.75 o -2 6 4 1239.15 1246.73 19.24 o 0 6 4 1344.17 1410.53 33.35 o 2 6 4 1394.68 1389.84 33.90 o 4 6 4 169.75 157.24 11.62 o -7 7 4 1771.75 1822.53 139.06 o -5 7 4 465.96 523.73 23.28 o -3 7 4 3774.71 3711.56 26.66 o -1 7 4 79.31 88.70 12.54 o 1 7 4 3593.69 3499.56 41.29 o 3 7 4 617.96 625.11 19.42 o 5 7 4 1409.29 1454.20 15.86 o -6 8 4 3332.35 3317.71 325.98 o -4 8 4 1811.28 1953.80 96.29 o -2 8 4 1940.81 1903.45 20.10 o 0 8 4 2740.25 2889.14 80.41 o 2 8 4 1439.00 1459.76 43.29 o 4 8 4 3352.81 3511.56 39.17 o -5 9 4 11.64 -8.46 17.39 o -3 9 4 307.21 303.28 58.68 o -1 9 4 188.57 210.74 13.36 o 1 9 4 140.26 189.84 32.87 o 3 9 4 71.70 73.34 12.39 o -4 10 4 1147.36 1136.00 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