#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016767.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_2016767_Fobs loop_ _publ_author_name 'Weil, Matthias' 'St\"oger, Berthold' _publ_section_title ; A non-twinned polymorph of CaTe~2~O~5~ from a hydrothermally grown crystal ; _journal_coeditor_code IZ3054 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i79 _journal_page_last i81 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.109 _cell_angle_gamma 90.000 _cell_length_a 9.3824 _cell_length_b 5.7095 _cell_length_c 11.1321 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7112 _[local]_cod_data_source_file iz3054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' temp in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 323.52 _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+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 2 0 0 40972.12 45317.21 853.15 o 3 0 0 29591.01 31974.16 527.91 o 4 0 0 4989.10 4902.67 136.21 o 5 0 0 623.93 736.82 111.15 o 6 0 0 973.65 949.70 90.54 o 7 0 0 609.79 423.08 77.46 o 8 0 0 14365.23 13723.49 390.47 o 9 0 0 162.12 70.26 85.66 o 10 0 0 11174.84 11013.72 359.45 o 11 0 0 6357.36 6838.51 358.08 o 1 1 0 2170.46 2346.40 50.28 o 2 1 0 10713.12 11420.44 146.88 o 3 1 0 27103.86 27914.81 330.00 o 4 1 0 2217.68 2116.95 64.06 o 5 1 0 31832.72 31458.55 387.15 o 6 1 0 20001.78 19128.42 266.39 o 7 1 0 15090.97 14177.67 223.07 o 8 1 0 9526.74 8832.31 175.34 o 9 1 0 157.62 197.15 55.34 o 10 1 0 5064.58 5071.02 247.90 o 11 1 0 1.62 107.90 92.90 o 0 2 0 18381.38 18894.72 318.86 o 1 2 0 15.50 -14.74 19.16 o 2 2 0 1357.19 1134.85 39.31 o 3 2 0 16721.93 17794.52 226.47 o 4 2 0 6393.93 6027.15 109.34 o 5 2 0 406.03 406.24 44.00 o 6 2 0 596.39 515.21 50.63 o 7 2 0 986.28 941.50 62.91 o 8 2 0 3330.15 2970.29 134.43 o 9 2 0 124.53 98.95 73.48 o 10 2 0 1400.41 1571.12 133.79 o 11 2 0 1881.96 1800.08 211.57 o 1 3 0 5084.27 5078.69 101.63 o 2 3 0 4162.73 4058.32 80.79 o 3 3 0 1392.55 1338.79 52.31 o 4 3 0 697.92 704.51 44.96 o 5 3 0 718.18 702.66 66.32 o 6 3 0 301.30 333.72 60.38 o 7 3 0 619.95 523.51 93.49 o 8 3 0 1034.00 1089.10 119.09 o 9 3 0 421.79 455.07 109.20 o 10 3 0 171.52 312.20 86.54 o 11 3 0 1553.01 2006.61 199.24 o 0 4 0 14205.00 13533.62 271.77 o 1 4 0 7493.55 7247.16 141.26 o 2 4 0 3072.29 2937.63 78.24 o 3 4 0 7224.37 7012.12 148.48 o 4 4 0 2722.17 2707.98 105.72 o 5 4 0 1242.35 1382.06 131.61 o 6 4 0 935.54 1091.90 112.21 o 7 4 0 3685.25 3522.91 176.68 o 8 4 0 853.00 916.80 163.99 o 9 4 0 413.35 412.30 104.14 o 10 4 0 3183.27 3645.95 292.07 o 1 5 0 237.95 227.25 47.31 o 2 5 0 5972.75 5518.77 178.01 o 3 5 0 4897.48 4737.84 198.60 o 4 5 0 764.55 824.14 82.96 o 5 5 0 14072.73 13546.10 339.19 o 6 5 0 4661.95 4713.57 196.62 o 7 5 0 3263.36 3476.24 182.74 o 8 5 0 6283.73 6363.24 253.86 o 9 5 0 284.59 380.12 123.34 o 0 6 0 16152.27 15774.75 439.15 o 1 6 0 423.06 483.36 79.50 o 2 6 0 6068.82 5813.52 217.32 o 3 6 0 3833.61 3871.51 144.43 o 4 6 0 104.83 -3.46 68.44 o 5 6 0 651.73 627.69 167.87 o 6 6 0 29.66 122.05 79.85 o 7 6 0 5.10 69.86 98.10 o 1 7 0 3276.01 3250.24 170.02 o 2 7 0 7.51 -92.05 63.69 o 3 7 0 3569.61 3487.59 332.39 o 4 7 0 49.92 -61.34 94.74 o 5 7 0 1763.67 2208.38 350.42 o 0 8 0 250.50 606.76 148.96 o 1 8 0 447.34 511.71 117.42 o -12 1 1 391.54 534.28 114.52 o -11 1 1 4.32 32.76 149.27 o -10 1 1 5403.14 4921.05 201.20 o -9 1 1 3199.58 3055.77 111.19 o -8 1 1 2069.30 1899.65 133.90 o -7 1 1 14517.62 13935.45 214.55 o -6 1 1 1.55 16.84 37.42 o -5 1 1 2308.80 2229.07 69.09 o -4 1 1 505.63 577.03 60.91 o -3 1 1 31.32 34.81 22.81 o -2 1 1 6101.65 6318.92 102.68 o -1 1 1 663.48 765.08 28.21 o 0 1 1 22731.32 25104.42 309.52 o 1 1 1 32597.92 36847.57 461.75 o 2 1 1 3777.82 4195.22 77.75 o 3 1 1 16741.76 17282.55 223.11 o 4 1 1 1670.04 1724.95 64.47 o 5 1 1 1871.87 1867.80 71.28 o 6 1 1 7793.09 7533.69 148.31 o 7 1 1 1003.27 955.24 65.60 o 8 1 1 170.92 245.16 52.10 o 9 1 1 4.25 108.53 59.62 o 10 1 1 204.69 88.32 398.83 o 11 1 1 1720.69 2162.28 227.33 o -11 2 1 49.66 202.55 98.34 o -10 2 1 427.57 746.16 188.90 o -9 2 1 0.97 97.75 64.37 o -8 2 1 1709.12 1666.12 104.31 o -7 2 1 4978.99 4831.44 156.42 o -6 2 1 220.27 191.78 42.08 o -5 2 1 33725.29 33675.53 409.66 o -4 2 1 32527.08 33044.46 393.45 o -3 2 1 12070.68 12027.47 160.96 o -2 2 1 37667.14 37667.81 532.23 o -1 2 1 12533.34 13336.73 167.44 o 0 2 1 21404.40 22239.88 261.20 o 1 2 1 18102.51 19455.64 235.75 o 2 2 1 1665.23 1682.44 58.71 o 3 2 1 62.72 74.49 27.95 o 4 2 1 1624.82 1574.29 61.36 o 5 2 1 11319.15 11018.74 236.27 o 6 2 1 10993.54 10440.91 263.51 o 7 2 1 640.67 548.42 63.51 o 8 2 1 20413.26 19700.13 436.06 o 9 2 1 6304.15 5846.97 218.01 o 10 2 1 2144.35 2307.30 191.58 o 11 2 1 7710.25 7476.49 320.49 o -11 3 1 0.68 352.53 323.66 o -10 3 1 17335.35 17231.25 427.36 o -9 3 1 2423.10 2465.11 248.38 o -8 3 1 3216.83 3019.31 160.24 o -7 3 1 22738.70 22691.79 403.74 o -6 3 1 13.42 -31.05 52.68 o -5 3 1 5812.87 5725.70 140.57 o -4 3 1 3022.15 2813.84 95.09 o -3 3 1 1764.47 1680.02 59.29 o -2 3 1 12946.09 12837.75 182.12 o -1 3 1 10.30 8.18 23.30 o 0 3 1 13551.64 13563.03 180.26 o 1 3 1 50596.15 50887.36 579.00 o 2 3 1 1395.97 1368.92 52.25 o 3 3 1 55431.27 56445.24 650.01 o 4 3 1 7735.73 7584.07 136.18 o 5 3 1 14862.49 14257.33 265.61 o 6 3 1 8990.30 8821.14 225.37 o 7 3 1 15.82 -92.32 68.15 o 8 3 1 91.77 64.09 84.63 o 9 3 1 6.05 102.19 77.12 o 10 3 1 142.96 282.08 109.94 o -10 4 1 992.78 1330.51 233.05 o -9 4 1 787.56 878.44 121.56 o -8 4 1 21.42 79.94 75.93 o -7 4 1 3903.79 4020.88 182.35 o -6 4 1 1972.21 1967.14 106.42 o -5 4 1 6803.80 6675.77 158.60 o -4 4 1 16633.88 15704.09 286.63 o -3 4 1 7171.04 6830.58 145.50 o -2 4 1 19077.16 18832.55 282.48 o -1 4 1 1288.87 1320.23 54.42 o 0 4 1 18669.41 18431.42 244.63 o 1 4 1 25.40 8.57 30.57 o 2 4 1 1520.01 1385.85 57.43 o 3 4 1 368.79 411.39 53.06 o 4 4 1 8206.03 7924.31 199.19 o 5 4 1 3191.85 3417.41 215.43 o 6 4 1 4400.88 4385.68 180.44 o 7 4 1 700.22 728.76 111.41 o 8 4 1 10086.99 10005.76 312.37 o 9 4 1 1165.77 1268.28 141.21 o -9 5 1 91.59 18.33 75.42 o -8 5 1 247.38 334.76 104.18 o -7 5 1 1918.70 2027.96 150.94 o -6 5 1 5172.29 4614.31 197.07 o -5 5 1 232.49 332.26 93.42 o -4 5 1 274.58 238.15 55.22 o -3 5 1 6937.07 6693.10 188.40 o -2 5 1 1682.63 1704.55 78.11 o -1 5 1 3420.62 3174.92 102.04 o 0 5 1 924.55 958.56 95.59 o 1 5 1 4385.41 4131.14 113.93 o 2 5 1 274.99 252.17 59.91 o 3 5 1 1494.90 1449.96 95.87 o 4 5 1 170.36 178.76 74.87 o 5 5 1 1981.69 1797.13 134.30 o 6 5 1 227.01 178.18 80.37 o 7 5 1 3781.17 3551.77 188.78 o 8 5 1 1040.80 1512.98 273.11 o -8 6 1 2810.86 3031.16 251.66 o -7 6 1 166.47 142.43 202.46 o -6 6 1 2306.57 2564.85 161.13 o -5 6 1 1573.87 1423.80 122.86 o -4 6 1 0.04 35.52 68.10 o -3 6 1 14.07 -9.59 46.31 o -2 6 1 1019.19 1138.72 84.19 o -1 6 1 1200.46 1301.48 90.30 o 0 6 1 2009.67 1972.41 106.38 o 1 6 1 6029.03 5891.18 205.86 o 2 6 1 2921.89 2664.42 156.51 o 3 6 1 1060.29 999.30 92.40 o 4 6 1 5154.70 4941.79 227.35 o 5 6 1 1304.97 1304.37 295.91 o 6 6 1 332.58 458.35 113.78 o 7 6 1 1297.79 1346.53 176.88 o -6 7 1 2155.51 2554.48 161.57 o -5 7 1 219.63 421.30 101.28 o -4 7 1 641.08 1000.00 221.93 o -3 7 1 5295.48 5481.79 269.50 o -2 7 1 14.51 127.71 73.05 o -1 7 1 898.74 925.88 110.29 o 0 7 1 4313.05 4626.25 198.47 o 1 7 1 618.85 726.33 111.14 o 2 7 1 146.26 57.94 83.55 o 3 7 1 3856.06 4141.75 197.37 o 4 7 1 1357.80 1353.68 171.96 o 5 7 1 8.57 -130.50 127.61 o -1 8 1 280.85 908.41 124.43 o 0 8 1 158.83 306.18 230.53 o -12 0 2 247.63 174.45 215.15 o -11 0 2 1.08 185.26 195.81 o -10 0 2 699.53 730.05 119.22 o -9 0 2 25622.24 24627.85 909.57 o -8 0 2 0.13 -11.36 70.56 o -7 0 2 39017.16 38005.47 659.21 o -6 0 2 27250.78 27159.68 501.77 o -5 0 2 20157.87 20262.56 364.23 o -4 0 2 44210.72 45428.28 727.47 o -3 0 2 7649.81 7884.36 154.08 o -2 0 2 19457.92 21180.38 751.82 o -1 0 2 3259.15 3675.90 79.24 o 0 0 2 3.01 -22.98 18.80 o 1 0 2 33523.10 39275.01 2311.55 o 2 0 2 6864.56 7287.88 174.07 o 3 0 2 16857.73 16733.23 791.56 o 4 0 2 61931.73 66250.05 1072.97 o 5 0 2 3344.38 3288.93 184.81 o 6 0 2 33385.26 33355.04 607.37 o 7 0 2 16754.78 15678.55 347.14 o 8 0 2 5610.02 5378.73 317.09 o 9 0 2 3253.77 2883.29 341.94 o 10 0 2 512.25 619.07 131.75 o 11 0 2 620.95 497.62 117.68 o -12 1 2 7508.37 7430.60 309.00 o -11 1 2 3700.62 3862.58 191.45 o -10 1 2 5429.39 5631.51 216.28 o -9 1 2 4747.87 4610.59 189.36 o -8 1 2 47.44 30.87 45.46 o -7 1 2 2973.56 2915.96 97.47 o -6 1 2 1627.00 1648.32 62.72 o -5 1 2 6658.32 6752.59 114.07 o -4 1 2 7667.69 7586.98 113.82 o -3 1 2 21306.04 22395.59 289.53 o -2 1 2 62042.34 66861.96 903.08 o -1 1 2 33494.54 36334.62 439.94 o 0 1 2 944.16 1051.08 47.51 o 1 1 2 104663.68 122677.12 1459.10 o 2 1 2 4143.79 4656.66 112.44 o 3 1 2 4634.24 4578.20 124.70 o 4 1 2 12223.75 12342.22 185.89 o 5 1 2 3080.05 3268.07 97.73 o 6 1 2 1848.41 1888.95 93.35 o 7 1 2 1406.39 1410.53 82.79 o 8 1 2 1093.54 990.72 78.71 o 9 1 2 10655.92 9952.37 275.46 o 10 1 2 229.46 305.23 174.58 o 11 1 2 6879.13 6473.40 361.59 o -12 2 2 120.93 332.77 102.71 o -11 2 2 247.00 244.82 112.53 o -10 2 2 108.98 211.70 88.33 o -9 2 2 4385.89 4100.57 186.16 o -8 2 2 6.80 5.61 59.07 o -7 2 2 2411.24 2110.43 105.31 o -6 2 2 8089.65 7572.62 133.93 o -5 2 2 3507.66 3201.35 77.32 o -4 2 2 11264.31 11492.85 185.48 o -3 2 2 835.87 940.74 45.31 o -2 2 2 7981.29 8295.14 133.54 o -1 2 2 2603.91 2889.22 58.43 o 0 2 2 1320.55 1243.81 41.69 o 1 2 2 3617.69 3674.66 93.50 o 2 2 2 787.74 793.47 37.95 o 3 2 2 67.47 86.20 31.40 o 4 2 2 13609.38 13682.63 202.21 o 5 2 2 147.58 92.67 49.04 o 6 2 2 4489.47 4360.95 128.15 o 7 2 2 1967.63 1966.59 96.07 o 8 2 2 3648.92 3566.38 150.60 o 9 2 2 267.51 157.17 81.16 o 10 2 2 7.39 37.64 105.35 o -11 3 2 19.20 146.35 93.96 o -10 3 2 345.10 476.47 103.81 o -9 3 2 338.10 319.38 72.80 o -8 3 2 771.05 809.15 86.80 o -7 3 2 1381.03 1272.32 96.60 o -6 3 2 5534.50 5397.65 159.61 o -5 3 2 3732.49 3592.01 111.94 o -4 3 2 577.32 515.66 50.42 o -3 3 2 3462.74 3289.87 91.01 o -2 3 2 498.97 599.81 46.86 o -1 3 2 1321.94 1340.62 46.67 o 0 3 2 521.87 507.90 33.71 o 1 3 2 104.53 121.62 28.09 o 2 3 2 9530.83 9657.68 149.37 o 3 3 2 110.10 118.61 34.98 o 4 3 2 289.42 257.62 50.48 o 5 3 2 3508.86 3520.08 119.69 o 6 3 2 26.31 -28.29 64.28 o 7 3 2 225.02 245.51 80.99 o 8 3 2 1542.67 1466.02 201.94 o 9 3 2 24.02 122.50 88.42 o 10 3 2 27.10 193.83 67.26 o -10 4 2 2884.27 3520.65 189.53 o -9 4 2 2016.94 2232.36 174.01 o -8 4 2 125.90 60.69 133.36 o -7 4 2 7444.71 6942.73 267.45 o -6 4 2 4164.00 3554.46 132.74 o -5 4 2 488.88 482.04 67.10 o -4 4 2 13295.08 12239.61 216.39 o -3 4 2 2544.77 2517.65 104.80 o -2 4 2 236.67 308.64 45.44 o -1 4 2 430.53 442.22 40.49 o 0 4 2 9940.70 9697.97 154.26 o 1 4 2 4872.12 4549.63 117.70 o 2 4 2 887.28 843.31 60.39 o 3 4 2 5902.66 5775.91 137.72 o 4 4 2 4422.28 4170.03 153.90 o 5 4 2 11.87 -75.86 60.50 o 6 4 2 8156.29 8238.66 233.03 o 7 4 2 2984.31 3185.59 182.51 o 8 4 2 160.98 135.50 86.28 o 9 4 2 2057.61 2093.07 208.50 o -9 5 2 3964.91 3994.47 307.93 o -8 5 2 261.83 267.33 93.72 o -7 5 2 5.98 188.41 84.02 o -6 5 2 212.63 226.34 65.08 o -5 5 2 1712.36 1645.67 106.18 o -4 5 2 6315.84 6271.20 170.17 o -3 5 2 291.36 273.38 50.65 o -2 5 2 15577.49 14764.53 247.27 o -1 5 2 14392.01 14297.69 240.78 o 0 5 2 2464.35 2506.54 91.67 o 1 5 2 13413.44 12759.57 218.72 o 2 5 2 5363.17 5085.18 155.06 o 3 5 2 1121.78 1177.87 92.77 o 4 5 2 3322.07 3309.72 142.26 o 5 5 2 708.60 698.82 94.08 o 6 5 2 466.54 505.46 102.47 o 7 5 2 76.34 214.34 88.04 o 8 5 2 1792.34 1965.69 168.20 o -8 6 2 7.04 124.31 71.10 o -7 6 2 6313.89 6286.24 427.66 o -6 6 2 3384.56 3240.57 175.77 o -5 6 2 1704.63 1699.15 128.08 o -4 6 2 5250.53 5174.50 163.29 o -3 6 2 485.73 518.97 65.18 o -2 6 2 2060.77 2105.02 96.15 o -1 6 2 231.34 208.99 72.33 o 0 6 2 350.09 394.39 82.38 o 1 6 2 1243.88 1364.97 120.45 o 2 6 2 1717.85 1822.62 135.29 o 3 6 2 2196.10 2391.31 168.67 o 4 6 2 9617.72 9017.69 244.19 o 5 6 2 35.21 -65.00 82.82 o 6 6 2 6489.46 6703.80 255.36 o 7 6 2 1776.27 1809.84 155.68 o -6 7 2 2324.14 2385.65 156.40 o -5 7 2 510.18 676.19 131.02 o -4 7 2 753.59 930.23 145.13 o -3 7 2 2000.30 2366.38 291.89 o -2 7 2 1892.86 2265.42 146.51 o -1 7 2 2375.66 2787.17 161.25 o 0 7 2 72.21 138.14 76.32 o 1 7 2 4188.76 4489.71 202.12 o 2 7 2 345.66 546.92 106.57 o 3 7 2 2396.78 2544.39 172.98 o 4 7 2 56.62 171.28 157.50 o -12 1 3 475.73 358.55 115.02 o -11 1 3 755.47 986.34 120.58 o -10 1 3 692.80 435.17 97.92 o -9 1 3 149.32 217.45 82.51 o -8 1 3 477.56 450.82 56.06 o -7 1 3 539.64 477.35 51.94 o -6 1 3 14331.23 13441.14 189.88 o -5 1 3 10.93 17.90 35.11 o -4 1 3 24019.92 25423.40 333.37 o -3 1 3 16168.36 16491.51 238.75 o -2 1 3 913.86 912.08 34.83 o -1 1 3 14991.63 16407.38 200.52 o 0 1 3 4065.05 4267.73 89.05 o 1 1 3 2256.83 2565.26 72.19 o 2 1 3 1197.48 1522.75 70.47 o 3 1 3 3510.92 3630.49 117.44 o 4 1 3 3850.88 3813.98 147.41 o 5 1 3 115.30 135.92 47.36 o 6 1 3 3440.11 3111.21 185.04 o 7 1 3 4766.69 4521.66 137.20 o 8 1 3 951.06 970.83 114.19 o 9 1 3 3521.87 3368.74 139.48 o 10 1 3 2023.91 2288.39 237.32 o -12 2 3 4375.72 4522.66 252.27 o -11 2 3 5954.13 5926.24 234.03 o -10 2 3 37.47 134.88 87.04 o -9 2 3 17097.79 15780.74 318.10 o -8 2 3 8141.29 7613.50 217.49 o -7 2 3 1501.95 1319.10 89.08 o -6 2 3 22829.14 22233.01 372.78 o -5 2 3 554.17 508.39 34.51 o -4 2 3 993.97 1061.01 50.68 o -3 2 3 58.83 61.56 24.65 o -2 2 3 40.89 33.46 18.85 o -1 2 3 22733.05 23202.99 277.83 o 0 2 3 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