#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015215.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_2015215_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Ag~2~Hg~2~(TeO~4~)~3~ ; _journal_coeditor_code SQ1228 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i103 _journal_page_last i105 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.548 _cell_angle_gamma 90.000 _cell_length_a 6.4664 _cell_length_b 6.1623 _cell_length_c 13.0851 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.7005 _cod_data_source_file sq1228Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ag2Hg(TeO4)3 P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 449.75 553.28 52.05 o 4 0 0 64434.82 66986.59 1722.40 o 6 0 0 78842.13 72520.30 5226.89 o 8 0 0 5485.49 5272.10 392.54 o 1 1 0 14202.57 14628.13 121.06 o 2 1 0 20158.17 20592.26 293.37 o 3 1 0 1544.31 1442.14 81.64 o 4 1 0 10542.67 9670.55 173.19 o 5 1 0 20754.06 20739.65 337.35 o 6 1 0 11249.73 10921.27 290.98 o 7 1 0 2674.76 2702.92 192.48 o 8 1 0 517.94 480.04 154.72 o 9 1 0 174.93 312.10 165.22 o 0 2 0 140649.80 146010.33 2539.17 o 1 2 0 278.27 338.28 63.12 o 2 2 0 1437.83 1463.26 70.24 o 3 2 0 242.26 251.80 56.21 o 4 2 0 17023.27 16853.84 300.37 o 5 2 0 3633.61 3707.48 155.64 o 6 2 0 23804.86 23386.00 410.24 o 7 2 0 2937.32 2881.55 274.73 o 8 2 0 1125.95 1199.05 181.50 o 1 3 0 113.99 50.67 73.03 o 2 3 0 36513.41 37052.17 498.91 o 3 3 0 82078.71 81619.63 953.74 o 4 3 0 12560.13 12111.66 295.85 o 5 3 0 8623.05 8283.80 267.78 o 6 3 0 30449.70 29829.42 1204.05 o 7 3 0 13178.03 13145.74 426.43 o 8 3 0 781.88 718.61 205.74 o 0 4 0 1459.78 1330.00 217.22 o 1 4 0 41568.90 43197.86 1341.28 o 2 4 0 321.06 268.61 101.49 o 3 4 0 3624.16 3989.89 175.42 o 4 4 0 1.58 -4.86 95.71 o 5 4 0 119.90 72.67 119.38 o 6 4 0 40.44 -33.66 140.03 o 7 4 0 14548.00 14802.44 475.67 o 8 4 0 121.30 -112.54 163.23 o 1 5 0 8358.98 8019.88 461.60 o 2 5 0 2383.27 2468.65 221.08 o 3 5 0 40008.71 40964.76 482.60 o 4 5 0 6087.08 6048.25 229.06 o 5 5 0 2035.43 2175.24 198.85 o 6 5 0 5189.47 5020.70 321.05 o 7 5 0 9041.28 9130.94 422.87 o 0 6 0 840.28 818.73 231.71 o 1 6 0 41497.98 42046.69 1311.77 o 2 6 0 1218.20 1249.64 203.40 o 3 6 0 9862.16 9815.26 662.38 o 4 6 0 684.16 618.52 242.79 o 5 6 0 3050.59 3237.46 312.48 o 6 6 0 0.91 -97.56 240.61 o 1 7 0 14192.18 13498.39 400.00 o 2 7 0 1545.09 1692.81 217.45 o 3 7 0 426.08 1114.40 214.85 o 4 7 0 10986.90 11916.42 643.67 o 5 7 0 14184.87 14906.28 909.03 o 0 8 0 395.87 281.17 235.66 o 1 8 0 4595.48 4510.46 287.32 o 2 8 0 2437.98 2398.51 244.95 o 3 8 0 2302.64 2978.03 269.69 o -9 0 1 107.99 167.88 214.25 o -7 0 1 20216.96 17957.27 649.04 o -5 0 1 3489.25 3094.33 241.03 o -3 0 1 53899.16 55554.85 352.36 o -1 0 1 553.37 636.01 68.25 o 1 0 1 1715.00 1895.48 61.21 o 3 0 1 42313.93 43512.59 353.79 o 5 0 1 28007.94 28075.25 975.95 o 7 0 1 877.61 707.46 225.30 o 9 0 1 187.87 335.87 236.31 o -9 1 1 458.27 790.90 179.78 o -8 1 1 30209.41 29347.13 638.28 o -7 1 1 143.09 247.24 126.00 o -6 1 1 28945.84 28466.96 696.04 o -5 1 1 1566.44 1530.87 131.74 o -4 1 1 1363.63 1343.58 74.68 o -3 1 1 1744.42 1737.21 73.16 o -2 1 1 264272.22 243376.80 3864.21 o -1 1 1 2877.26 2953.16 67.63 o 0 1 1 520.50 636.84 53.65 o 1 1 1 485.76 491.82 40.28 o 2 1 1 27886.62 28846.97 459.59 o 3 1 1 32422.56 33384.54 427.32 o 4 1 1 77730.42 79368.77 1159.13 o 5 1 1 1276.10 1195.44 125.56 o 6 1 1 8278.53 9123.44 275.70 o 7 1 1 1497.71 1501.66 171.01 o 8 1 1 21962.88 22442.97 874.98 o 9 1 1 3799.96 3742.97 280.47 o -8 2 1 9879.49 10179.52 408.11 o -7 2 1 10051.97 9567.92 311.47 o -6 2 1 17121.70 17016.23 660.07 o -5 2 1 26327.25 25649.17 388.01 o -4 2 1 6183.07 6081.15 142.57 o -3 2 1 5106.65 5020.59 128.64 o -2 2 1 807.83 911.16 59.69 o -1 2 1 2922.50 2935.35 88.87 o 0 2 1 100710.69 102167.80 3565.92 o 1 2 1 61227.01 61939.24 356.47 o 2 2 1 23484.79 23675.52 212.47 o 3 2 1 24126.69 25551.46 455.87 o 4 2 1 39735.84 39598.27 537.91 o 5 2 1 24205.32 23966.34 317.96 o 6 2 1 9203.04 8586.90 381.10 o 7 2 1 2546.27 2384.27 195.82 o 8 2 1 49.74 85.10 143.96 o -8 3 1 2893.83 2469.12 259.92 o -7 3 1 23.17 -54.53 141.16 o -6 3 1 60.75 160.97 141.06 o -5 3 1 1069.43 1107.19 110.70 o -4 3 1 383.79 234.83 76.20 o -2 3 1 15502.59 15369.25 178.90 o -1 3 1 32892.16 33429.27 520.57 o 0 3 1 4184.81 4251.81 234.32 o 1 3 1 279.08 426.46 82.57 o 2 3 1 17962.67 18338.38 227.78 o 3 3 1 22430.05 23110.35 306.49 o 4 3 1 380.31 354.45 79.49 o 5 3 1 12709.82 12505.61 517.55 o 6 3 1 582.05 739.73 165.93 o 7 3 1 210.55 79.86 158.14 o 8 3 1 7728.79 7953.25 389.48 o -8 4 1 5911.36 5956.11 364.44 o -7 4 1 57.69 113.68 169.34 o -6 4 1 13913.75 13494.76 443.52 o -5 4 1 48918.61 47962.03 1518.15 o -4 4 1 7132.99 7027.10 214.67 o -3 4 1 14686.30 14036.77 267.08 o -2 4 1 3263.58 3172.03 172.20 o -1 4 1 2179.73 2235.25 217.07 o 0 4 1 20288.97 20970.66 693.88 o 1 4 1 101635.84 103024.97 2388.74 o 2 4 1 12662.03 12779.81 255.62 o 4 4 1 32053.87 31396.76 838.90 o 5 4 1 7258.10 7193.98 265.14 o 6 4 1 45.89 297.24 161.86 o 7 4 1 6334.96 6300.04 350.13 o 8 4 1 473.14 540.84 210.63 o -7 5 1 158.42 81.93 178.66 o -6 5 1 2005.43 2197.98 243.31 o -5 5 1 7121.87 6760.52 285.85 o -4 5 1 386.93 431.25 127.38 o -3 5 1 35745.50 36354.27 665.82 o -2 5 1 583.71 733.69 183.63 o -1 5 1 36359.90 37197.88 2265.53 o 0 5 1 2734.26 2428.53 194.66 o 1 5 1 4450.18 4314.15 312.71 o 2 5 1 948.97 1014.36 135.88 o 3 5 1 2777.16 2596.09 170.99 o 4 5 1 20.19 8.00 112.98 o 5 5 1 19730.64 19443.08 430.83 o 6 5 1 284.75 253.42 173.83 o 7 5 1 10178.45 9795.07 440.50 o -6 6 1 3951.39 4392.05 460.22 o -5 6 1 9582.47 9989.40 465.68 o -4 6 1 10618.13 10047.58 475.77 o -3 6 1 11525.12 12400.41 515.18 o -2 6 1 469.28 250.78 174.71 o -1 6 1 16925.33 16995.45 653.34 o 0 6 1 171.52 120.66 143.92 o 1 6 1 6424.00 6480.80 300.43 o 2 6 1 13137.27 12873.73 401.01 o 3 6 1 8781.14 9175.53 402.81 o 4 6 1 7619.13 7979.69 334.76 o 5 6 1 2145.32 2645.23 298.24 o 6 6 1 8206.54 8386.60 558.72 o -5 7 1 1498.51 1720.98 325.26 o -4 7 1 144.17 208.31 281.41 o -3 7 1 21656.81 21501.95 546.85 o -2 7 1 75.38 105.44 192.36 o -1 7 1 6649.95 6221.66 304.89 o 0 7 1 689.02 875.90 177.65 o 1 7 1 13420.75 13634.47 407.70 o 2 7 1 565.52 559.29 183.44 o 3 7 1 9462.46 9561.72 391.54 o 4 7 1 2621.65 2868.11 359.47 o 5 7 1 969.55 1296.07 285.92 o -3 8 1 2005.89 2386.20 251.84 o -2 8 1 764.99 766.81 198.33 o -1 8 1 7565.64 7279.94 339.80 o 0 8 1 358.34 590.75 183.65 o 1 8 1 2403.60 2547.26 240.13 o 2 8 1 22939.63 23298.04 551.59 o 3 8 1 11863.01 11571.86 424.28 o -8 0 2 17670.42 16781.99 594.63 o -4 0 2 197602.80 193341.20 2542.72 o -2 0 2 1289.46 1454.81 115.22 o 0 0 2 12515.14 13372.32 179.06 o 2 0 2 88302.17 87984.48 1372.00 o 4 0 2 42230.71 43128.64 428.70 o 6 0 2 13003.44 12908.10 437.96 o 8 0 2 1785.88 1876.64 292.41 o -9 1 2 6013.51 5520.88 407.89 o -8 1 2 4685.70 4488.77 260.77 o -7 1 2 9276.77 8509.16 291.33 o -6 1 2 253.94 423.00 116.10 o -5 1 2 9860.96 9944.87 288.33 o -4 1 2 127.75 121.12 60.38 o -3 1 2 3291.57 3902.21 120.97 o -2 1 2 42252.72 42094.56 453.92 o -1 1 2 31415.41 32652.51 352.80 o 0 1 2 236.84 263.14 52.85 o 1 1 2 31217.81 32440.95 612.49 o 2 1 2 6963.80 6575.88 114.22 o 3 1 2 91606.16 93027.11 928.15 o 4 1 2 9137.00 8857.34 225.20 o 5 1 2 94.61 1.48 73.06 o 6 1 2 1.04 133.11 113.97 o 7 1 2 1912.96 2041.62 186.02 o 8 1 2 3398.64 3639.87 250.38 o 9 1 2 26541.64 26325.91 943.67 o -8 2 2 2849.77 2710.24 223.29 o -7 2 2 609.60 691.75 145.85 o -6 2 2 263.27 529.64 146.84 o -5 2 2 2282.73 2371.21 153.12 o -4 2 2 57840.05 58713.87 1219.18 o -3 2 2 37607.54 37682.21 463.96 o -2 2 2 19428.18 20527.47 315.02 o -1 2 2 4141.49 4317.78 110.62 o 0 2 2 16657.07 16675.50 500.50 o 1 2 2 54675.99 54661.96 545.11 o 2 2 2 13570.25 13736.91 165.99 o 3 2 2 16035.07 17006.16 295.61 o 4 2 2 13511.65 13216.41 207.92 o 5 2 2 153.76 147.54 87.11 o 6 2 2 23107.16 23637.07 741.08 o 7 2 2 27545.55 27423.09 864.46 o 8 2 2 1740.26 1765.95 234.71 o -8 3 2 13352.53 13393.04 541.97 o -7 3 2 22031.14 21652.61 910.72 o -6 3 2 327.85 972.94 210.80 o -5 3 2 2017.21 1721.05 142.49 o -4 3 2 4021.69 4015.74 140.71 o -2 3 2 72212.27 74021.47 973.48 o -1 3 2 88136.57 88642.06 1971.96 o 0 3 2 346.28 405.02 60.76 o 1 3 2 1651.87 1454.94 103.57 o 2 3 2 64534.30 65899.88 555.05 o 3 3 2 17338.40 17295.09 258.24 o 4 3 2 10175.63 9961.29 384.62 o 5 3 2 9452.36 9177.20 266.16 o 6 3 2 1283.35 1693.63 193.62 o 7 3 2 807.65 691.35 186.08 o 8 3 2 10021.37 10673.58 447.61 o -8 4 2 2023.27 2132.01 266.73 o -7 4 2 5140.74 5252.25 323.39 o -6 4 2 26.18 165.09 156.13 o -5 4 2 6638.27 6428.46 250.99 o -4 4 2 1664.85 1435.41 152.96 o -3 4 2 52490.81 51772.79 775.90 o -2 4 2 7023.23 6608.59 204.47 o -1 4 2 462.52 474.60 95.94 o 0 4 2 25478.47 25695.75 543.18 o 1 4 2 5622.95 5979.88 207.91 o 2 4 2 581.71 590.24 107.07 o 3 4 2 40919.29 41770.57 437.16 o 4 4 2 229.63 180.34 101.65 o 5 4 2 4704.78 4505.15 232.79 o 6 4 2 21220.18 21247.93 693.23 o 7 4 2 15207.71 15535.19 717.18 o 8 4 2 9.18 -48.19 182.81 o -7 5 2 15846.72 15416.84 629.95 o -6 5 2 5115.08 5050.47 317.66 o -5 5 2 5891.60 5748.21 275.88 o -4 5 2 4994.60 4561.63 244.31 o -3 5 2 2969.67 2986.32 177.91 o -2 5 2 1828.37 1846.66 217.27 o -1 5 2 19164.11 18499.37 574.79 o 0 5 2 12870.30 12604.92 688.23 o 1 5 2 460.43 422.95 151.24 o 2 5 2 31096.90 31855.25 924.58 o 3 5 2 1482.66 1550.09 147.50 o 4 5 2 9025.33 9348.04 273.84 o 5 5 2 2771.99 2603.84 205.47 o 6 5 2 642.53 788.67 203.35 o 7 5 2 686.22 532.72 209.28 o -6 6 2 187.08 310.13 276.36 o -5 6 2 24344.10 25584.32 679.38 o -4 6 2 113.00 133.14 220.97 o -3 6 2 14304.67 15493.16 1143.96 o -2 6 2 250.07 254.40 179.22 o -1 6 2 8496.20 8129.03 317.33 o 0 6 2 334.11 321.95 150.54 o 1 6 2 9981.79 9876.13 338.62 o 2 6 2 3668.45 3504.08 252.10 o 3 6 2 7162.24 7257.28 342.72 o 4 6 2 3508.91 3805.42 258.31 o 5 6 2 19441.08 19657.35 628.81 o 6 6 2 3523.90 3815.78 513.61 o -5 7 2 2677.43 3304.58 391.38 o -4 7 2 491.05 511.50 295.66 o -3 7 2 13518.28 13404.08 633.25 o -2 7 2 1095.50 1197.76 202.09 o -1 7 2 77.55 22.05 150.15 o 0 7 2 30862.97 31368.44 562.95 o 1 7 2 6318.90 6082.67 302.07 o 2 7 2 2309.84 2282.59 230.34 o 3 7 2 1087.36 1595.88 229.91 o 4 7 2 14771.73 15881.29 492.34 o 5 7 2 6.57 244.66 223.74 o -3 8 2 866.55 1497.81 223.44 o -2 8 2 7183.19 7130.33 342.82 o -1 8 2 15457.88 15465.30 449.54 o 0 8 2 406.07 353.27 175.38 o 1 8 2 2807.44 2645.98 249.51 o 2 8 2 1204.10 1460.69 257.13 o 3 8 2 172.75 218.14 181.99 o -9 0 3 9916.01 10252.87 864.15 o -7 0 3 14152.02 13298.05 485.58 o -5 0 3 14084.44 14108.62 407.18 o -3 0 3 52277.53 54487.09 559.70 o -1 0 3 27539.49 29023.65 279.96 o 1 0 3 307265.13 266490.44 8597.48 o 3 0 3 1470.83 1800.99 142.92 o 5 0 3 3442.15 3603.62 188.29 o 7 0 3 68505.51 68000.77 3276.85 o -9 1 3 35.59 103.55 142.39 o -8 1 3 1180.86 960.97 174.86 o -7 1 3 1249.76 1288.92 162.11 o -6 1 3 45851.79 46948.91 1041.21 o -5 1 3 12257.52 11339.35 660.73 o -4 1 3 4916.87 4823.40 133.84 o -2 1 3 3096.34 3117.85 80.92 o -1 1 3 41925.38 41957.59 478.58 o 0 1 3 31085.04 32269.27 843.15 o 1 1 3 8646.47 9045.11 145.00 o 2 1 3 27727.49 27490.97 326.61 o 4 1 3 15677.63 15842.73 281.21 o 5 1 3 12680.49 12337.96 205.76 o 6 1 3 6819.03 6541.23 255.30 o 7 1 3 797.34 733.90 153.97 o 8 1 3 567.70 596.84 172.83 o -8 2 3 1258.89 1240.42 186.77 o -7 2 3 967.66 1124.91 159.53 o -6 2 3 702.45 732.80 131.26 o -5 2 3 950.64 913.96 124.82 o -4 2 3 51293.00 51268.93 868.62 o -3 2 3 47188.97 47545.48 695.04 o -2 2 3 602.65 716.02 63.50 o -1 2 3 15670.72 16583.73 312.10 o 0 2 3 35010.17 36072.07 908.51 o 1 2 3 88165.06 89017.20 619.81 o 2 2 3 22615.06 22183.26 324.35 o 3 2 3 9063.94 9519.58 164.24 o 4 2 3 530.44 564.78 75.86 o 5 2 3 879.74 966.66 93.43 o 6 2 3 7673.96 7759.34 277.34 o 7 2 3 33174.54 33372.95 741.13 o 8 2 3 155.99 285.95 178.19 o -8 3 3 516.26 570.36 204.96 o -7 3 3 1452.59 1475.34 206.96 o -6 3 3 15369.40 14400.46 401.82 o -5 3 3 51666.66 51565.16 1452.06 o -4 3 3 8619.48 7958.65 202.05 o -3 3 3 209.86 502.57 79.16 o -2 3 3 41229.26 41180.21 342.17 o -1 3 3 44432.03 45297.57 1020.38 o 0 3 3 1905.90 1884.92 100.11 o 1 3 3 30960.71 31737.98 586.64 o 2 3 3 3814.42 3705.04 131.98 o 3 3 3 4787.09 4772.67 146.98 o 4 3 3 43232.60 43186.09 610.63 o 5 3 3 30537.03 29380.31 747.14 o 6 3 3 2012.68 2391.74 222.18 o 7 3 3 684.07 898.88 197.42 o 8 3 3 2609.45 2931.26 288.41 o -8 4 3 754.35 713.53 233.13 o -7 4 3 3570.82 3592.73 287.45 o -6 4 3 10632.21 10064.16 370.70 o -5 4 3 4.96 -49.91 135.07 o -4 4 3 21587.99 21482.43 383.99 o -3 4 3 23082.60 24061.77 335.00 o -2 4 3 5048.00 4835.43 190.53 o -1 4 3 1592.11 1560.77 120.60 o 0 4 3 72683.30 73629.87 697.99 o 1 4 3 155.77 142.07 106.08 o 2 4 3 1137.59 1192.64 128.10 o 3 4 3 1024.90 1151.18 124.20 o 4 4 3 1249.90 1219.24 131.12 o 5 4 3 3289.62 3110.18 204.79 o 6 4 3 12376.66 11834.04 406.98 o 7 4 3 345.59 410.33 192.17 o -7 5 3 7698.68 7911.13 400.44 o -6 5 3 1692.18 1677.65 231.89 o -5 5 3 16039.51 16811.22 567.12 o -4 5 3 123.05 -29.64 128.86 o -3 5 3 788.49 862.23 131.56 o -2 5 3 16593.67 16354.84 443.90 o -1 5 3 354.57 310.10 151.08 o 0 5 3 5809.78 5635.27 319.13 o 1 5 3 20861.21 20030.10 440.34 o 2 5 3 5457.61 5089.49 334.92 o 3 5 3 8156.56 8360.46 260.41 o 4 5 3 30026.46 30519.48 446.61 o 5 5 3 7710.13 7796.54 305.31 o 6 5 3 6224.69 5940.94 346.95 o 7 5 3 199.05 397.49 211.29 o -6 6 3 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