#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013549.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_2013549_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 101.730 _cell_angle_gamma 90.000 _cell_length_a 6.8691 _cell_length_b 8.9605 _cell_length_c 4.7168 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.6673 _[local]_cod_data_source_file bc1023280Ksup2.hkl _[local]_cod_data_source_block 280K #BEGIN Tags that were not found in dictionaries: _shelx_title ' gelblicher xx aus NaYSi2O6 Flux NaPbO' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.17 _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 2094.25 1955.48 80.16 o 4 0 0 18316.89 17766.20 304.76 o 6 0 0 2455.92 2501.72 100.58 o 8 0 0 5015.55 5049.43 48.57 o 1 1 0 1536.61 1619.45 64.77 o 3 1 0 1644.10 1614.29 17.68 o 5 1 0 354.59 363.42 13.57 o 7 1 0 2313.87 2351.43 35.66 o 9 1 0 18.65 23.48 11.42 o 0 2 0 704.56 623.40 24.77 o 2 2 0 9215.35 9361.29 150.40 o 4 2 0 3819.36 3770.45 46.32 o 6 2 0 2802.55 2816.61 52.11 o 8 2 0 1250.94 1229.45 13.19 o 1 3 0 9465.25 9045.70 164.59 o 3 3 0 8322.71 8519.64 191.70 o 5 3 0 8699.45 8729.05 111.05 o 7 3 0 1446.55 1429.29 44.91 o 9 3 0 2058.27 2170.15 37.44 o 0 4 0 2438.87 2476.63 55.08 o 2 4 0 451.46 538.16 14.37 o 4 4 0 61.62 97.70 16.97 o 6 4 0 238.42 269.61 14.87 o 8 4 0 71.85 82.01 11.89 o 1 5 0 8155.59 8229.71 53.37 o 3 5 0 6910.61 7109.79 82.68 o 5 5 0 1353.04 1306.94 18.36 o 7 5 0 5130.57 5052.09 131.49 o 9 5 0 949.36 1000.32 188.11 o 0 6 0 13332.56 12662.51 217.99 o 2 6 0 49.60 52.52 15.61 o 4 6 0 3817.17 3765.31 85.10 o 6 6 0 258.81 304.96 18.54 o 8 6 0 1306.18 1319.23 197.77 o 1 7 0 2618.83 2593.39 16.40 o 3 7 0 1148.21 1169.26 109.74 o 5 7 0 4751.39 4952.21 147.13 o 7 7 0 81.90 95.92 31.44 o 0 8 0 599.51 630.65 19.56 o 2 8 0 7652.76 7631.02 159.06 o 4 8 0 1839.03 1856.53 19.60 o 6 8 0 3059.87 3040.35 56.68 o 1 9 0 9.91 6.52 16.60 o 3 9 0 1.39 13.31 15.55 o 5 9 0 441.83 430.58 22.94 o 7 9 0 117.39 55.59 25.95 o 0 10 0 4604.39 4537.03 86.28 o 2 10 0 2393.84 2338.02 19.85 o 4 10 0 1883.43 1877.86 68.50 o 6 10 0 1896.80 1709.39 447.04 o 1 11 0 1207.71 1214.42 16.62 o 3 11 0 1187.58 1185.95 22.47 o 5 11 0 248.72 220.43 18.69 o 0 12 0 41.73 66.03 37.68 o 2 12 0 1233.33 1222.39 41.37 o 4 12 0 123.54 95.73 27.87 o 1 13 0 1771.54 1783.27 20.74 o -10 0 1 2510.35 2232.82 24.98 o -8 0 1 1185.21 1228.82 22.09 o -6 0 1 7086.78 7468.09 35.82 o -4 0 1 2859.36 2716.46 77.75 o 0 0 1 6022.97 6119.05 181.81 o 2 0 1 7177.05 6832.88 79.26 o 4 0 1 7670.73 7749.91 97.38 o 6 0 1 3072.64 2992.12 63.47 o 8 0 1 4394.49 4457.48 23.66 o -9 1 1 994.35 963.77 20.13 o -7 1 1 96.46 109.31 14.14 o -5 1 1 810.31 791.59 17.07 o -3 1 1 6925.21 7493.58 311.96 o -1 1 1 542.08 555.37 18.76 o 1 1 1 8116.67 7896.55 153.97 o 3 1 1 334.07 394.08 13.51 o 5 1 1 5644.63 5439.42 52.30 o 7 1 1 28.73 36.61 10.60 o 9 1 1 733.15 753.52 16.40 o -10 2 1 907.35 845.46 31.78 o -8 2 1 2889.71 3104.22 70.26 o -6 2 1 2324.46 2321.41 80.38 o -4 2 1 9752.17 10560.42 41.17 o -2 2 1 1318.45 1323.03 31.45 o 0 2 1 21365.88 21638.28 435.07 o 2 2 1 7050.42 7082.72 132.04 o 4 2 1 5936.92 5817.72 67.95 o 6 2 1 2151.93 2139.91 20.39 o 8 2 1 1108.32 1153.11 19.08 o -9 3 1 241.95 231.70 19.73 o -7 3 1 6917.02 7437.53 196.98 o -5 3 1 1187.17 1244.22 24.30 o -3 3 1 8711.21 9169.65 89.04 o 1 3 1 12563.57 13229.70 208.05 o 3 3 1 6961.34 7336.44 174.81 o 5 3 1 1554.29 1513.35 14.03 o 7 3 1 2534.79 2556.93 56.87 o 9 3 1 1114.13 1165.31 10.69 o -8 4 1 3.35 11.67 19.31 o -6 4 1 142.20 149.27 21.82 o -4 4 1 169.83 169.18 20.77 o -2 4 1 3109.69 3141.15 49.89 o 0 4 1 1032.11 1118.72 15.94 o 2 4 1 382.80 413.61 21.63 o 4 4 1 49.62 47.18 11.78 o 6 4 1 301.79 305.79 11.03 o 8 4 1 55.82 56.65 10.00 o -9 5 1 3499.11 3312.51 282.09 o -7 5 1 1361.74 1362.04 19.34 o -5 5 1 6187.97 6180.44 193.02 o -3 5 1 8870.48 9104.73 75.10 o -1 5 1 8828.68 8864.35 176.08 o 1 5 1 10461.88 10361.15 203.80 o 3 5 1 2476.04 2454.83 69.76 o 5 5 1 9123.86 9178.00 108.73 o 7 5 1 1654.44 1688.15 32.78 o -8 6 1 95.31 96.37 13.41 o -6 6 1 1633.17 1460.35 102.75 o -4 6 1 112.10 124.11 14.44 o -2 6 1 5750.51 5730.93 159.10 o 0 6 1 211.64 247.41 19.09 o 2 6 1 1220.26 1241.15 23.99 o 4 6 1 1118.66 1121.90 17.69 o 6 6 1 522.21 527.29 11.67 o 8 6 1 1151.20 1163.53 18.90 o -7 7 1 1349.49 1210.48 72.26 o -5 7 1 1666.13 1714.05 84.38 o -3 7 1 276.12 298.68 15.93 o -1 7 1 4343.97 4209.14 41.93 o 1 7 1 223.79 239.08 15.26 o 3 7 1 6306.78 6301.20 113.16 o 5 7 1 64.56 90.77 10.94 o 7 7 1 1889.45 1943.00 22.16 o -8 8 1 2607.56 2531.41 310.79 o -6 8 1 1638.88 1493.76 28.53 o -4 8 1 6140.41 6352.37 133.51 o -2 8 1 1254.57 1240.81 28.61 o 0 8 1 7934.95 7380.91 216.93 o 2 8 1 3828.24 3750.30 42.28 o 4 8 1 3253.90 3272.50 88.55 o 6 8 1 2317.44 2320.94 56.16 o -7 9 1 405.40 329.56 41.51 o -5 9 1 144.75 152.90 13.33 o -3 9 1 7.36 17.21 13.07 o -1 9 1 28.76 40.79 12.56 o 1 9 1 0.38 11.34 11.36 o 3 9 1 221.61 203.16 15.11 o 5 9 1 237.99 231.25 14.11 o 7 9 1 22.83 25.43 14.52 o -6 10 1 1728.24 1576.32 155.83 o -4 10 1 1067.90 1096.68 46.78 o -2 10 1 5356.24 5208.03 18.00 o 0 10 1 927.82 897.91 25.96 o 2 10 1 3185.28 3127.55 47.75 o 4 10 1 1224.01 1232.62 84.95 o 6 10 1 1957.20 1959.36 79.01 o -5 11 1 1609.76 1322.75 409.41 o -3 11 1 951.27 971.92 38.77 o -1 11 1 1626.37 1596.90 15.26 o 1 11 1 1244.14 1219.72 27.88 o 3 11 1 468.36 459.90 17.45 o 5 11 1 1692.79 1761.38 97.34 o -4 12 1 968.87 916.55 158.66 o -2 12 1 26.84 25.14 12.00 o 0 12 1 1281.75 1306.90 31.83 o 2 12 1 328.94 365.80 24.79 o -1 13 1 2502.51 2549.13 82.05 o -10 0 2 1647.32 1575.94 157.13 o -8 0 2 3273.43 3494.01 29.83 o -6 0 2 5102.85 5516.15 85.73 o -4 0 2 11267.12 12132.94 244.62 o -2 0 2 12840.73 12929.60 529.31 o 0 0 2 5764.03 5550.92 254.89 o 2 0 2 17481.71 17520.87 1091.36 o 4 0 2 4376.48 4153.89 86.10 o 6 0 2 7006.19 7012.23 252.26 o 8 0 2 626.26 651.54 14.29 o -9 1 2 14.55 11.47 18.44 o -7 1 2 430.10 443.36 17.21 o -5 1 2 1207.36 1377.76 25.33 o -3 1 2 236.45 200.49 25.96 o -1 1 2 870.56 752.46 15.12 o 1 1 2 52.00 90.97 12.92 o 3 1 2 3067.01 3013.02 51.67 o 5 1 2 104.80 149.25 13.97 o 7 1 2 225.30 254.15 10.76 o -10 2 2 1710.10 1544.10 107.18 o -8 2 2 542.93 531.47 17.80 o -6 2 2 4991.29 5170.10 28.76 o -4 2 2 181.41 194.37 17.48 o -2 2 2 12299.20 12225.04 295.67 o 0 2 2 3413.46 3405.83 46.93 o 2 2 2 4332.95 4146.70 53.11 o 4 2 2 2031.63 2039.85 22.75 o 6 2 2 1041.93 1045.74 12.18 o 8 2 2 2463.58 2441.97 61.32 o -9 3 2 3772.59 3745.94 23.46 o -7 3 2 2033.07 2085.49 56.47 o -5 3 2 3428.73 3292.65 23.17 o -3 3 2 9025.65 9509.01 133.29 o -1 3 2 5481.56 5299.80 73.34 o 1 3 2 18516.35 19057.84 409.11 o 3 3 2 596.69 591.92 23.45 o 5 3 2 7205.38 7256.97 29.46 o 7 3 2 1110.52 1120.32 24.91 o -8 4 2 869.89 846.36 17.98 o -6 4 2 291.42 314.98 17.57 o -4 4 2 4882.63 5072.00 27.72 o -2 4 2 1103.63 1202.89 21.47 o 0 4 2 1951.19 2030.56 49.08 o 2 4 2 16.48 36.27 11.96 o 4 4 2 664.45 695.17 22.61 o 6 4 2 270.95 263.51 20.16 o 8 4 2 43.32 58.30 15.79 o -9 5 2 661.58 644.74 34.78 o -7 5 2 3089.84 2737.29 84.13 o -5 5 2 4894.94 4772.20 46.46 o -3 5 2 3676.66 3575.65 86.37 o -1 5 2 7500.03 7442.62 275.01 o 1 5 2 1708.47 1765.04 48.04 o 3 5 2 9897.21 9733.34 224.01 o 5 5 2 1576.64 1614.45 12.01 o 7 5 2 2396.13 2385.67 15.15 o -8 6 2 766.12 688.09 24.12 o -6 6 2 715.77 694.14 37.87 o -4 6 2 2986.14 3035.73 58.56 o -2 6 2 1153.58 1121.40 36.19 o 0 6 2 919.90 965.10 24.10 o 2 6 2 3031.63 2953.71 71.63 o 4 6 2 659.18 671.14 30.34 o 6 6 2 1940.21 1975.96 60.10 o -7 7 2 932.36 847.85 66.33 o -5 7 2 852.62 897.22 18.13 o -3 7 2 2621.74 2603.07 15.11 o -1 7 2 1679.07 1708.97 27.47 o 1 7 2 4152.65 4168.60 90.87 o 3 7 2 447.82 437.09 18.43 o 5 7 2 1492.34 1487.26 12.83 o 7 7 2 974.71 998.59 12.03 o -8 8 2 1009.48 966.32 156.38 o -6 8 2 2971.17 2838.33 87.46 o -4 8 2 1054.40 1022.50 14.67 o -2 8 2 5191.32 5333.85 101.43 o 0 8 2 3538.16 3460.30 34.88 o 2 8 2 2435.40 2431.85 14.32 o 4 8 2 2550.38 2544.56 21.10 o 6 8 2 941.62 994.89 11.61 o -7 9 2 3.12 49.19 16.27 o -5 9 2 6.50 36.08 15.43 o -3 9 2 141.52 130.79 13.25 o -1 9 2 40.57 57.46 11.24 o 1 9 2 812.64 810.49 14.64 o 3 9 2 517.91 531.49 15.48 o 5 9 2 286.77 260.81 11.18 o -6 10 2 441.97 428.96 17.20 o -4 10 2 5956.95 5908.34 921.00 o -2 10 2 517.25 533.48 25.78 o 0 10 2 4205.82 4153.06 60.91 o 2 10 2 1537.24 1541.53 39.57 o 4 10 2 2529.37 2521.70 18.98 o -5 11 2 972.87 951.18 15.92 o -3 11 2 560.86 593.43 26.01 o -1 11 2 1621.21 1640.53 13.89 o 1 11 2 134.11 191.26 23.84 o 3 11 2 2583.74 2640.39 49.30 o -4 12 2 28.26 46.58 15.04 o -2 12 2 830.01 846.92 26.68 o 0 12 2 362.79 394.75 24.66 o 2 12 2 212.22 236.57 12.29 o -8 0 3 1383.63 1387.25 33.42 o -6 0 3 7182.03 7045.41 53.33 o -4 0 3 1743.37 1734.05 43.38 o -2 0 3 7696.60 7281.23 208.19 o 0 0 3 5860.48 5691.48 49.25 o 2 0 3 6913.81 6469.86 28.72 o 4 0 3 3855.85 3982.66 114.99 o 6 0 3 1324.28 1334.90 52.03 o 8 0 3 2122.65 2194.19 84.54 o -9 1 3 741.15 702.57 23.79 o -7 1 3 659.91 668.81 22.37 o -5 1 3 619.98 628.01 19.01 o -3 1 3 1035.75 1021.34 19.24 o -1 1 3 392.19 429.72 14.74 o 1 1 3 3973.15 3826.93 66.40 o 3 1 3 345.41 338.66 12.00 o 5 1 3 450.17 454.24 10.77 o 7 1 3 297.09 295.33 23.46 o -8 2 3 2963.75 2924.80 34.69 o -6 2 3 682.95 690.80 20.23 o -4 2 3 7255.17 7654.71 52.75 o -2 2 3 5044.59 5028.08 93.20 o 0 2 3 3099.17 2950.29 40.97 o 2 2 3 4684.64 4451.23 99.38 o 4 2 3 1235.21 1193.95 18.66 o 6 2 3 4447.59 4453.75 33.90 o -9 3 3 1652.59 1670.62 20.61 o -7 3 3 552.46 551.45 18.02 o -5 3 3 6916.67 6924.00 289.24 o -3 3 3 870.23 901.18 19.17 o -1 3 3 13370.26 13154.35 120.79 o 1 3 3 149.85 180.88 11.63 o 3 3 3 6895.74 6686.75 59.47 o 5 3 3 1337.34 1369.48 18.95 o 7 3 3 1870.84 1931.44 24.46 o -8 4 3 93.54 111.85 15.57 o -6 4 3 876.01 877.41 18.19 o -4 4 3 203.14 221.38 21.10 o -2 4 3 6.99 22.21 13.18 o 0 4 3 618.22 570.72 15.43 o 2 4 3 48.04 61.48 15.93 o 4 4 3 770.62 760.34 14.22 o 6 4 3 582.29 617.72 17.18 o -9 5 3 1990.62 1949.85 59.97 o -7 5 3 3770.18 3705.09 21.87 o -5 5 3 2470.44 2472.33 36.94 o -3 5 3 6908.23 6906.17 59.43 o -1 5 3 2309.15 2239.61 32.88 o 1 5 3 10878.89 10632.65 140.17 o 3 5 3 2317.51 2239.67 27.57 o 5 5 3 2958.98 2958.44 55.06 o 7 5 3 1614.20 1661.73 40.93 o -8 6 3 132.06 106.91 16.33 o -6 6 3 2053.91 1875.45 25.77 o -4 6 3 77.27 77.68 15.06 o -2 6 3 1345.76 1393.06 68.19 o 0 6 3 1013.78 1015.18 37.19 o 2 6 3 1078.32 1043.65 12.82 o 4 6 3 874.35 827.18 28.23 o 6 6 3 86.36 108.95 12.94 o -7 7 3 770.15 728.71 64.94 o -5 7 3 877.96 847.47 50.90 o -3 7 3 1361.41 1354.19 15.15 o -1 7 3 2011.54 2017.58 76.57 o 1 7 3 342.45 359.88 27.39 o 3 7 3 1327.47 1269.79 23.69 o 5 7 3 902.06 915.72 12.28 o -6 8 3 836.16 777.05 80.00 o -4 8 3 4845.74 4715.81 112.00 o -2 8 3 2785.86 2796.66 55.04 o 0 8 3 2907.01 3091.56 34.26 o 2 8 3 2736.81 2698.75 77.39 o 4 8 3 1634.19 1639.02 25.60 o -5 9 3 219.43 198.96 47.66 o -3 9 3 246.35 242.83 21.25 o -1 9 3 639.34 671.48 18.06 o 1 9 3 843.44 857.63 16.50 o 3 9 3 259.16 263.85 11.60 o 5 9 3 25.81 20.13 11.58 o -4 10 3 801.43 754.48 18.06 o -2 10 3 1630.31 1612.18 60.62 o 0 10 3 2755.10 2724.90 183.86 o 2 10 3 998.29 985.02 12.59 o 4 10 3 2497.83 2577.26 35.73 o -3 11 3 1840.23 1811.51 299.89 o -1 11 3 140.53 167.71 13.44 o 1 11 3 2811.52 2923.44 26.74 o 3 11 3 250.24 266.10 16.07 o -2 12 3 316.65 294.37 15.15 o 0 12 3 252.84 239.61 16.49 o -6 0 4 899.95 922.34 31.01 o -4 0 4 7195.57 7776.94 200.80 o -2 0 4 4996.21 4773.43 290.04 o 0 0 4 6370.82 6268.07 391.67 o 2 0 4 4878.73 4688.70 141.31 o 4 0 4 1512.08 1491.86 17.37 o 6 0 4 3750.00 3760.05 91.00 o -9 1 4 394.03 343.45 51.65 o -7 1 4 14.76 19.17 19.35 o -5 1 4 1047.32 1069.42 47.07 o -3 1 4 97.61 92.61 12.77 o -1 1 4 3579.31 3366.54 85.37 o 1 1 4 53.05 36.14 12.69 o 3 1 4 555.09 528.66 12.50 o 5 1 4 95.98 116.94 11.94 o 7 1 4 240.91 237.92 16.95 o -8 2 4 409.59 415.69 18.74 o -6 2 4 2640.30 2544.69 24.48 o -4 2 4 2383.35 2478.69 50.52 o -2 2 4 952.59 914.61 22.41 o 0 2 4 3603.38 3437.88 30.14 o 2 2 4 773.82 729.94 16.20 o 4 2 4 4032.42 3894.00 43.93 o 6 2 4 174.08 210.21 23.47 o -9 3 4 766.47 689.82 19.54 o -7 3 4 3356.24 3164.39 23.81 o -5 3 4 1984.14 1961.98 19.88 o -3 3 4 5701.17 5859.55 101.74 o -1 3 4 1615.19 1570.64 45.27 o 1 3 4 4160.02 3953.01 71.84 o 3 3 4 3838.48 3804.41 47.82 o 5 3 4 1156.36 1185.68 24.47 o -8 4 4 240.95 263.85 18.69 o -6 4 4 28.58 21.12 15.92 o -4 4 4 5.39 -0.44 20.77 o -2 4 4 1318.91 1307.45 30.97 o 0 4 4 25.59 45.67 12.36 o 2 4 4 978.81 961.69 16.94 o 4 4 4 278.31 308.36 14.44 o 6 4 4 744.83 757.83 30.81 o -7 5 4 952.95 979.97 25.61 o -5 5 4 3704.00 3638.17 22.05 o -3 5 4 1293.71 1343.26 29.73 o -1 5 4 6999.86 7012.99 170.28 o 1 5 4 1649.13 1523.48 36.81 o 3 5 4 2279.60 2215.71 39.71 o 5 5 4 1796.26 1752.91 28.00 o -8 6 4 1808.26 1800.26 31.82 o -6 6 4 46.27 68.84 36.90 o -4 6 4 1623.37 1584.22 22.63 o -2 6 4 1046.59 1060.10 39.91 o 0 6 4 1123.01 1191.37 36.23 o 2 6 4 1150.05 1080.00 53.41 o 4 6 4 121.53 132.98 12.20 o -7 7 4 1467.67 1426.97 39.33 o -5 7 4 379.80 379.21 16.78 o -3 7 4 3233.66 3203.80 60.57 o -1 7 4 62.30 55.65 12.17 o 1 7 4 3026.33 2967.88 46.00 o 3 7 4 511.88 485.91 26.44 o 5 7 4 1083.89 1108.53 11.96 o -6 8 4 2801.66 2861.17 110.41 o -4 8 4 1531.05 1521.02 28.91 o -2 8 4 1646.81 1589.24 47.59 o 0 8 4 2370.43 2462.36 58.24 o 2 8 4 1186.73 1200.62 34.32 o 4 8 4 2834.30 2887.85 58.04 o -5 9 4 17.42 42.63 16.69 o -3 9 4 251.54 250.83 51.65 o -1 9 4 197.34 200.16 13.76 o 1 9 4 112.59 126.91 12.88 o 3 9 4 44.15 36.07 11.95 o -4 10 4 902.50 878.91 75.00 o -2 10 4 3075.96 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