#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201520.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_2201520_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Cd~3~Se~3~O~10~, isotypic with its mercury analogue ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i127 _journal_page_last i129 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.659 _cell_angle_gamma 90.000 _cell_length_a 8.3031 _cell_length_b 5.3377 _cell_length_c 10.8485 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.7007 _[local]_cod_data_source_file mg6019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cd3Se3O10 am SMART' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.63 _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+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 1 -7 0 376.32 396.53 46.79 o 2 -7 0 764.92 829.09 60.72 o 3 -7 0 799.01 871.13 62.31 o 1 -6 0 1466.42 1305.48 130.23 o 2 -6 0 862.17 844.57 49.31 o 3 -6 0 8261.67 8466.67 332.99 o 4 -6 0 1484.69 1507.59 69.32 o 5 -6 0 1933.44 1889.94 117.75 o 6 -6 0 2365.99 2507.37 139.97 o 1 -5 0 504.56 570.47 34.68 o 2 -5 0 2566.01 2582.66 83.61 o 3 -5 0 4830.83 4807.84 141.44 o 4 -5 0 1243.33 1256.17 57.39 o 5 -5 0 1854.74 1854.20 72.77 o 6 -5 0 3336.07 3378.26 112.95 o 7 -5 0 1419.50 1522.18 109.94 o 0 -4 0 51014.79 52755.09 1863.88 o 1 -4 0 1640.63 1668.02 78.98 o 2 -4 0 476.10 557.77 31.64 o 3 -4 0 25025.21 24549.29 646.90 o 4 -4 0 5413.29 5287.98 125.10 o 5 -4 0 4541.08 4509.25 110.73 o 6 -4 0 3527.72 3420.70 89.47 o 7 -4 0 917.76 867.15 41.43 o 8 -4 0 6536.51 6541.81 210.17 o 9 -4 0 616.89 693.01 76.78 o 1 -3 0 209.48 230.93 13.92 o 2 -3 0 2418.90 2408.76 57.25 o 3 -3 0 20124.78 20531.16 547.19 o 4 -3 0 2364.19 2337.28 61.86 o 5 -3 0 13336.05 12816.95 348.84 o 6 -3 0 8154.58 7984.86 261.92 o 7 -3 0 4274.83 4042.53 138.70 o 8 -3 0 514.24 548.69 44.71 o 9 -3 0 1069.03 1128.61 80.98 o 10 -3 0 881.71 957.00 82.64 o 1 -2 0 4612.83 4636.71 103.29 o 2 -2 0 1524.03 1665.87 40.29 o 3 -2 0 68824.97 70315.96 1535.34 o 4 -2 0 6508.64 6461.56 148.01 o 5 -2 0 5940.94 6147.17 144.06 o 6 -2 0 4223.09 4295.23 176.55 o 7 -2 0 1094.85 934.18 50.03 o 8 -2 0 11771.35 11199.66 328.53 o 9 -2 0 714.97 711.32 51.62 o 10 -2 0 357.31 402.68 56.63 o 2 -1 0 13266.80 13651.58 367.54 o 3 -1 0 23244.57 22054.62 491.21 o 4 -1 0 2006.85 1936.41 96.16 o 5 -1 0 12252.97 11343.86 770.39 o 6 -1 0 16267.50 16454.44 632.59 o 7 -1 0 7574.34 7791.00 241.70 o 8 -1 0 1899.85 2136.35 129.60 o 9 -1 0 1809.33 1933.75 226.08 o 10 -1 0 1172.27 1290.14 132.13 o 1 0 0 8234.56 9065.70 348.14 o 2 0 0 298.65 305.33 11.27 o 3 0 0 48305.07 49560.59 1644.34 o 4 0 0 15803.01 16126.42 446.43 o 5 0 0 6909.32 7049.62 199.45 o 7 0 0 701.87 767.04 45.31 o 8 0 0 17801.95 18262.76 716.96 o 9 0 0 1033.78 1054.09 92.47 o 10 0 0 1022.40 1156.74 155.92 o 11 0 0 5289.56 6270.62 292.87 o 1 1 0 212.74 233.96 9.60 o 2 1 0 13338.99 14005.54 382.47 o 3 1 0 23178.66 23899.97 629.24 o 4 1 0 2051.11 2078.25 61.53 o 5 1 0 11890.57 11621.78 301.77 o 6 1 0 16274.62 16380.32 457.21 o 7 1 0 7624.27 7774.93 221.99 o 8 1 0 1906.05 1895.70 73.22 o 9 1 0 1789.43 1857.33 89.28 o 10 1 0 1176.27 1311.72 167.35 o 11 1 0 624.32 723.40 118.84 o 0 2 0 95457.18 85205.63 3396.01 o 1 2 0 4510.04 4718.85 135.85 o 2 2 0 1383.81 1589.30 45.49 o 3 2 0 68672.55 73329.37 1628.76 o 4 2 0 6624.89 6628.56 185.33 o 5 2 0 6097.86 6330.36 178.60 o 6 2 0 4234.69 4214.68 126.32 o 7 2 0 1058.88 1064.53 38.80 o 8 2 0 11906.47 12043.77 325.80 o 9 2 0 792.71 784.96 48.51 o 10 2 0 326.11 382.55 45.48 o 1 3 0 349.36 334.19 28.14 o 2 3 0 2271.60 2266.04 73.34 o 3 3 0 20155.09 20587.25 468.16 o 4 3 0 2506.97 2536.02 75.16 o 5 3 0 13070.61 12810.41 525.24 o 6 3 0 7868.94 7743.27 331.50 o 7 3 0 4382.37 3978.91 180.79 o 8 3 0 442.03 445.95 42.94 o 9 3 0 1043.42 1113.13 97.92 o 10 3 0 853.41 942.66 105.42 o 0 4 0 50760.97 48342.91 2015.71 o 1 4 0 1564.67 1567.20 56.57 o 2 4 0 390.92 486.82 29.74 o 4 4 0 5482.44 5484.25 232.08 o 5 4 0 4792.66 4661.93 203.29 o 6 4 0 3543.43 3377.00 159.16 o 7 4 0 795.17 886.15 68.72 o 8 4 0 6554.92 5949.43 280.45 o 9 4 0 707.77 753.51 99.47 o 1 5 0 601.44 570.69 34.40 o 2 5 0 2513.17 2496.95 84.68 o 3 5 0 4749.29 4642.90 210.34 o 4 5 0 1325.48 1261.74 76.79 o 5 5 0 1640.56 1566.50 96.05 o 6 5 0 3258.81 3102.30 159.48 o 7 5 0 1488.43 1571.89 98.74 o 8 5 0 530.82 566.19 75.74 o 0 6 0 17825.33 17132.44 701.98 o 1 6 0 1403.53 1378.22 56.96 o 2 6 0 783.49 798.60 65.80 o 3 6 0 8145.27 8050.80 354.44 o 4 6 0 1480.69 1518.47 93.84 o 5 6 0 2097.08 2063.70 115.42 o 6 6 0 2354.99 2308.03 133.37 o 1 7 0 387.52 408.06 62.65 o 2 7 0 729.58 682.40 70.87 o 3 7 0 783.67 824.93 80.66 o -3 -7 1 809.21 918.71 90.64 o -2 -7 1 543.63 636.50 56.51 o -1 -7 1 130.71 118.86 36.92 o 0 -7 1 132.62 144.46 38.18 o 1 -7 1 1505.25 1604.14 75.56 o 2 -7 1 105.47 115.89 38.78 o 3 -7 1 1242.87 1336.15 75.05 o 4 -7 1 263.15 177.00 71.76 o -6 -6 1 274.28 285.54 60.76 o -5 -6 1 519.10 515.03 69.44 o -4 -6 1 825.04 901.87 75.02 o -3 -6 1 1670.34 1766.72 70.72 o -2 -6 1 989.34 964.49 50.84 o -1 -6 1 43.06 58.58 25.13 o 0 -6 1 1391.71 1397.56 60.39 o 1 -6 1 14.39 29.04 24.53 o 2 -6 1 628.76 693.04 48.76 o 3 -6 1 149.75 151.76 33.07 o 4 -6 1 1608.69 1671.65 73.56 o 5 -6 1 235.80 227.26 40.44 o -8 -5 1 468.23 426.63 70.27 o -7 -5 1 779.38 807.09 81.04 o -6 -5 1 760.17 797.04 72.57 o -5 -5 1 1733.66 1823.11 102.38 o -4 -5 1 142.37 130.88 25.20 o -3 -5 1 2373.54 2414.26 81.37 o -2 -5 1 1127.73 1180.23 49.13 o -1 -5 1 927.77 915.88 41.46 o 0 -5 1 508.22 512.18 33.20 o 1 -5 1 3180.80 3154.57 101.33 o 2 -5 1 632.60 656.47 38.97 o 3 -5 1 2757.43 2797.72 95.34 o 4 -5 1 273.63 264.60 33.67 o 5 -5 1 1256.81 1241.01 60.73 o 6 -5 1 723.88 729.98 56.08 o 7 -5 1 935.22 919.70 67.32 o -9 -4 1 1149.75 1107.08 64.75 o -8 -4 1 1612.41 1735.06 74.23 o -7 -4 1 490.37 464.64 40.91 o -6 -4 1 419.73 427.76 29.23 o -5 -4 1 1729.92 1729.29 51.41 o -4 -4 1 946.47 903.90 33.21 o -3 -4 1 884.02 911.18 41.23 o -2 -4 1 1961.05 2042.30 100.08 o -1 -4 1 980.69 971.49 38.64 o 0 -4 1 4419.09 4401.99 128.27 o 1 -4 1 650.82 672.90 47.26 o 2 -4 1 635.11 631.99 35.10 o 3 -4 1 321.66 323.39 23.15 o 4 -4 1 1764.76 1771.98 52.28 o 5 -4 1 199.25 220.04 21.64 o 6 -4 1 1307.20 1266.83 48.30 o 7 -4 1 208.50 230.53 28.63 o 8 -4 1 972.70 1018.39 52.50 o 9 -4 1 63.30 70.42 45.23 o -10 -3 1 379.67 421.79 70.27 o -9 -3 1 34.34 24.92 38.17 o -8 -3 1 423.68 435.21 37.67 o -7 -3 1 737.86 748.07 36.59 o -6 -3 1 1047.86 1014.37 37.24 o -5 -3 1 1651.54 1610.84 47.62 o -4 -3 1 304.87 311.90 19.31 o -3 -3 1 1033.46 1022.24 30.03 o -2 -3 1 835.46 810.39 36.94 o 1 -3 1 2306.90 2359.94 73.17 o 2 -3 1 621.82 659.36 31.94 o 3 -3 1 1763.43 1635.02 44.34 o 4 -3 1 661.16 693.72 29.03 o 5 -3 1 620.39 616.31 30.44 o 6 -3 1 903.26 934.42 40.45 o 7 -3 1 1354.56 1178.31 63.78 o 8 -3 1 79.20 80.31 28.90 o 9 -3 1 1353.36 1383.13 75.94 o -10 -2 1 377.56 379.46 56.25 o -9 -2 1 1373.02 1388.42 80.08 o -8 -2 1 2934.99 3083.34 103.15 o -7 -2 1 258.76 264.69 25.24 o -6 -2 1 774.09 756.34 33.74 o -5 -2 1 1984.74 1998.82 62.59 o -4 -2 1 252.18 272.86 19.24 o -3 -2 1 1998.33 2204.77 68.98 o -2 -2 1 2737.65 2866.59 82.43 o -1 -2 1 36.41 56.72 5.41 o 0 -2 1 2496.55 2508.68 77.26 o 1 -2 1 982.91 1005.38 26.56 o 2 -2 1 1010.16 1095.91 54.63 o 3 -2 1 991.84 993.20 31.42 o 4 -2 1 1010.25 1022.23 34.31 o 5 -2 1 37.36 48.08 13.73 o 6 -2 1 1299.36 1325.50 86.81 o 7 -2 1 24.33 28.16 22.28 o 8 -2 1 295.53 306.56 38.30 o 9 -2 1 13.27 4.41 27.94 o 10 -2 1 292.71 262.61 42.39 o -10 -1 1 348.68 378.51 52.86 o -9 -1 1 15.89 10.29 25.35 o -8 -1 1 65.57 60.99 24.73 o -7 -1 1 444.10 479.61 37.33 o -6 -1 1 772.92 724.44 48.13 o -5 -1 1 2967.16 2897.96 89.16 o -4 -1 1 1797.51 1835.76 55.04 o -3 -1 1 9.43 40.03 10.63 o -2 -1 1 2220.84 2187.76 64.01 o 1 -1 1 1022.43 1107.89 50.07 o 2 -1 1 117.57 183.07 12.56 o 3 -1 1 635.26 674.22 24.64 o 4 -1 1 2117.18 2213.80 72.81 o 5 -1 1 1326.87 1317.43 54.32 o 6 -1 1 2484.68 2491.59 85.29 o 7 -1 1 1521.51 1524.68 81.41 o 8 -1 1 263.14 311.77 35.31 o 9 -1 1 1726.99 2059.91 138.57 o 10 -1 1 1064.52 1092.32 161.85 o -11 0 1 544.06 584.08 63.98 o -10 0 1 347.59 369.66 44.42 o -9 0 1 1527.32 1666.48 197.63 o -8 0 1 4604.53 4829.71 318.75 o -7 0 1 862.79 1079.18 89.66 o -6 0 1 1128.82 1174.40 48.25 o -5 0 1 1062.25 1054.54 32.75 o -4 0 1 265.42 287.56 15.11 o -3 0 1 2.83 17.91 4.92 o -2 0 1 319.65 362.33 17.03 o -1 0 1 488.25 605.39 30.03 o 0 0 1 110.82 125.34 5.06 o 1 0 1 1000.58 1005.36 30.75 o 2 0 1 59.79 168.04 22.05 o 3 0 1 615.91 612.53 21.48 o 4 0 1 223.01 216.19 15.63 o 5 0 1 1701.73 1710.17 48.95 o 6 0 1 806.28 824.61 42.65 o 7 0 1 0.83 0.07 19.71 o 8 0 1 337.57 363.92 42.94 o 9 0 1 6.33 3.58 25.16 o 10 0 1 232.41 226.18 52.81 o -11 1 1 274.47 284.18 45.00 o -10 1 1 379.16 413.95 44.68 o -9 1 1 9.92 21.15 24.50 o -8 1 1 110.72 108.00 21.81 o -7 1 1 498.37 521.49 35.44 o -6 1 1 726.82 678.12 27.94 o -5 1 1 3026.53 2984.93 88.35 o -4 1 1 1678.92 1789.63 55.80 o -3 1 1 79.00 107.02 16.18 o -2 1 1 2201.11 2199.35 81.00 o -1 1 1 170.16 243.89 16.10 o 0 1 1 263.38 256.34 11.26 o 1 1 1 1163.02 1155.00 33.96 o 2 1 1 144.43 181.48 12.20 o 4 1 1 2133.58 2301.50 68.97 o 5 1 1 1466.57 1473.83 52.44 o 6 1 1 2373.82 2294.35 64.17 o 7 1 1 1349.16 1358.59 58.15 o 8 1 1 174.98 194.67 29.67 o 9 1 1 1789.07 1756.84 110.06 o 10 1 1 1008.79 1009.65 101.59 o -11 2 1 1184.96 1340.90 116.29 o -10 2 1 364.04 400.66 42.05 o -9 2 1 1143.22 1231.23 107.18 o -8 2 1 2724.55 2831.36 105.68 o -7 2 1 293.23 301.67 26.79 o -6 2 1 539.45 624.28 33.40 o -4 2 1 320.66 323.54 19.09 o -3 2 1 2444.40 2502.13 58.06 o -2 2 1 3276.27 3158.70 123.42 o -1 2 1 31.35 49.14 5.04 o 0 2 1 2554.08 2461.16 79.50 o 3 2 1 1063.99 1076.99 28.59 o 4 2 1 805.22 823.19 53.42 o 5 2 1 66.59 57.09 13.23 o 6 2 1 1480.02 1453.75 45.03 o 7 2 1 12.14 9.20 15.16 o 8 2 1 485.56 480.77 41.07 o 9 2 1 67.48 68.40 27.19 o 10 2 1 214.75 230.02 39.10 o -10 3 1 461.30 473.48 83.54 o -9 3 1 21.05 25.48 55.47 o -8 3 1 576.38 584.08 55.43 o -7 3 1 865.58 839.11 57.81 o -6 3 1 908.71 859.82 62.06 o -5 3 1 1967.32 1868.41 87.79 o -4 3 1 185.35 235.48 20.84 o -3 3 1 941.67 946.55 28.26 o -2 3 1 663.56 677.86 40.78 o 1 3 1 2685.72 2579.42 77.42 o 2 3 1 753.49 720.82 29.34 o 3 3 1 1618.55 1560.71 41.79 o 4 3 1 709.33 707.90 47.83 o 5 3 1 670.61 651.16 47.35 o 6 3 1 1055.18 992.32 61.51 o 8 3 1 88.39 82.62 31.13 o 9 3 1 1504.58 1581.42 114.76 o -8 4 1 1755.88 1703.72 102.55 o -7 4 1 457.39 456.87 54.10 o -5 4 1 1795.07 1710.50 92.15 o -4 4 1 1049.60 992.75 61.05 o -3 4 1 1047.47 1056.19 61.24 o -2 4 1 2354.36 2320.68 73.80 o -1 4 1 748.74 799.83 37.35 o 0 4 1 4717.43 4646.15 137.26 o 2 4 1 643.32 712.81 33.54 o 3 4 1 322.01 307.35 38.10 o 5 4 1 269.39 264.78 38.75 o 6 4 1 1608.51 1471.70 81.82 o 7 4 1 217.21 240.57 42.13 o 8 4 1 1239.40 1193.48 87.31 o -8 5 1 645.28 642.04 74.62 o -7 5 1 904.76 893.37 76.06 o -6 5 1 787.09 736.83 64.57 o -5 5 1 1821.82 1867.96 101.74 o -4 5 1 48.02 54.35 28.96 o -2 5 1 1181.94 1128.62 70.38 o -1 5 1 753.88 804.37 41.14 o 0 5 1 605.03 613.13 35.17 o 1 5 1 3482.26 3409.01 106.35 o 2 5 1 770.70 761.06 54.89 o 3 5 1 3200.22 3124.91 140.47 o 4 5 1 287.88 278.42 42.14 o 5 5 1 1330.00 1264.68 80.55 o 6 5 1 738.06 728.95 65.41 o 8 5 1 0.77 33.38 54.34 o -6 6 1 124.01 140.20 46.55 o -5 6 1 629.73 670.09 64.46 o -4 6 1 922.40 829.70 68.54 o -2 6 1 1081.43 993.82 69.03 o -1 6 1 40.17 64.99 21.55 o 0 6 1 1397.42 1386.04 58.23 o 1 6 1 1.47 16.34 20.24 o 2 6 1 454.75 510.77 54.76 o 3 6 1 183.63 196.73 39.78 o 4 6 1 1375.79 1342.70 95.62 o 5 6 1 315.22 346.98 60.95 o -3 7 1 770.87 854.85 80.94 o -2 7 1 524.23 519.63 65.29 o -1 7 1 48.02 73.52 42.12 o 0 7 1 181.27 257.48 48.71 o 1 7 1 1656.36 1655.60 103.94 o 2 7 1 115.75 114.06 47.77 o 3 7 1 1362.73 1431.22 100.97 o -3 -7 2 881.34 906.56 90.83 o -2 -7 2 7241.45 7578.19 309.38 o -1 -7 2 877.50 878.59 57.99 o 0 -7 2 853.17 847.85 58.54 o 1 -7 2 7222.56 7418.56 221.35 o 2 -7 2 1334.54 1398.56 76.65 o 3 -7 2 1004.48 972.17 70.85 o -6 -6 2 1120.20 1231.17 95.29 o -5 -6 2 2622.29 2647.68 136.74 o -4 -6 2 1892.69 1913.70 107.29 o -3 -6 2 337.46 328.19 55.69 o -2 -6 2 985.85 1026.10 52.50 o -1 -6 2 973.74 1006.41 50.86 o 0 -6 2 607.96 618.57 41.52 o 1 -6 2 759.29 766.70 48.20 o 2 -6 2 596.19 623.77 47.54 o 3 -6 2 1368.79 1381.45 64.98 o 4 -6 2 2105.37 2191.09 125.42 o 5 -6 2 717.04 700.30 63.69 o 6 -6 2 1027.30 1135.40 123.05 o -8 -5 2 1164.31 1249.60 99.82 o -7 -5 2 4228.46 4281.91 200.16 o -6 -5 2 1410.61 1388.11 93.28 o -5 -5 2 5975.04 5842.14 239.85 o -4 -5 2 1641.11 1624.19 63.46 o -3 -5 2 2481.36 2448.70 82.13 o -2 -5 2 23807.46 22980.79 622.12 o -1 -5 2 1252.35 1217.91 48.13 o 0 -5 2 895.60 879.24 41.96 o 1 -5 2 25926.23 25946.03 676.04 o 2 -5 2 2749.17 2879.32 93.98 o 3 -5 2 1385.82 1359.16 60.30 o 4 -5 2 6625.59 6367.05 261.76 o 5 -5 2 1615.22 1596.56 72.41 o 6 -5 2 3300.32 3061.52 115.22 o 7 -5 2 1153.24 1070.22 73.60 o -9 -4 2 1632.76 1767.25 77.48 o -8 -4 2 3524.25 3524.81 135.71 o -7 -4 2 1650.58 1675.12 86.53 o -6 -4 2 2211.00 2233.27 77.60 o -5 -4 2 7858.87 7680.43 174.63 o -4 -4 2 5185.24 5141.94 144.98 o -3 -4 2 1263.70 1214.23 47.48 o -2 -4 2 3959.30 4081.18 160.14 o -1 -4 2 2975.72 2932.33 125.29 o 0 -4 2 496.56 476.13 29.15 o 1 -4 2 2971.84 2914.66 88.75 o 2 -4 2 127.77 132.14 20.34 o 3 -4 2 6429.60 6362.10 147.29 o 4 -4 2 9231.59 9227.01 210.32 o 5 -4 2 3478.51 3442.31 89.72 o 6 -4 2 3072.00 2978.76 83.82 o 7 -4 2 2267.62 2226.39 139.09 o 8 -4 2 2037.29 1993.58 92.35 o -10 -3 2 6253.93 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