#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201773.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_2201773_Fobs loop_ _publ_author_name 'Goriounova, Alexandra' 'Held, Peter' 'Becker, Petra' 'Bohat\'y, Ladislav' _publ_section_title ; Monoclinic modification of polymorphic TbB~3~O~6~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i83 _journal_page_last i85 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.440 _cell_angle_gamma 90.000 _cell_length_a 6.2147 _cell_length_b 8.0225 _cell_length_c 7.8111 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.5031 _[local]_cod_data_source_file br6096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TbB3O6 Messung II 1 2/a 1 (unique b, cc 3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.22 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 62607.86 62689.60 1085.71 o 4 0 0 15914.54 16391.59 485.07 o 6 0 0 23120.94 23138.63 549.78 o 8 0 0 13098.68 12631.10 368.18 o 10 0 0 3958.21 4147.47 191.83 o 12 0 0 3103.13 3247.26 197.80 o 1 1 0 33060.36 32820.13 1290.84 o 3 1 0 61583.67 62399.25 696.04 o 5 1 0 21036.22 22138.74 555.81 o 7 1 0 6520.97 6113.79 114.02 o 9 1 0 6482.71 6350.47 138.06 o 11 1 0 4457.89 4648.56 164.22 o 0 2 0 39307.76 42910.77 2214.25 o 2 2 0 27818.08 28430.71 864.67 o 4 2 0 20495.66 21371.81 636.99 o 6 2 0 16051.64 16153.88 494.64 o 8 2 0 8001.80 7855.36 359.25 o 10 2 0 3751.81 3953.09 121.52 o 12 2 0 2849.38 2817.86 369.10 o 1 3 0 14308.23 15698.78 581.40 o 3 3 0 5750.15 5999.75 268.63 o 5 3 0 6792.35 6712.23 256.46 o 7 3 0 7212.28 6883.66 252.71 o 9 3 0 4173.02 4282.09 138.92 o 11 3 0 1887.89 2214.55 115.74 o 0 4 0 775.72 737.23 45.88 o 2 4 0 6243.59 7145.11 304.29 o 4 4 0 7435.65 7698.96 392.58 o 6 4 0 2451.72 2502.40 116.28 o 8 4 0 2132.46 2058.37 119.62 o 10 4 0 1928.17 2172.90 126.27 o 1 5 0 1356.83 1800.40 251.46 o 3 5 0 159.01 394.79 181.22 o 5 5 0 757.80 828.34 118.59 o 7 5 0 423.12 405.97 126.25 o 9 5 0 6.44 -209.95 215.93 o 11 5 0 15.64 21.88 106.67 o 0 6 0 70.71 53.82 51.42 o 2 6 0 40.16 69.83 43.91 o 4 6 0 113.03 262.62 121.31 o 6 6 0 477.23 405.84 256.22 o 8 6 0 136.41 101.73 66.17 o 10 6 0 18.24 47.42 86.48 o 1 7 0 1577.43 1834.53 560.36 o 3 7 0 2472.79 2895.77 463.65 o 5 7 0 2593.53 3336.43 839.87 o 7 7 0 1547.10 1519.90 103.37 o 9 7 0 1024.02 1329.52 204.36 o 11 7 0 750.16 813.92 159.83 o 0 8 0 9390.67 8768.21 1565.23 o 2 8 0 6702.75 6156.43 508.85 o 4 8 0 3514.10 3398.18 208.87 o 6 8 0 3223.64 3076.02 276.29 o 8 8 0 3112.50 3226.50 279.67 o 10 8 0 1449.62 1783.60 131.48 o 1 9 0 10346.92 9836.64 1195.05 o 3 9 0 11318.81 11923.28 1238.74 o 5 9 0 7181.60 7280.66 613.41 o 7 9 0 3045.10 3389.32 266.49 o 9 9 0 2182.31 2615.66 285.92 o 0 10 0 14766.83 13937.06 2425.52 o 2 10 0 11005.17 10496.60 1079.01 o 4 10 0 7736.99 7099.23 747.87 o 6 10 0 6648.93 6845.48 862.56 o 8 10 0 3605.99 4052.74 683.72 o 1 11 0 9716.36 9501.38 738.64 o 3 11 0 9283.09 11128.09 785.63 o 5 11 0 5619.51 5457.35 537.61 o 7 11 0 3907.10 3799.97 780.47 o 0 12 0 6812.58 6048.50 1194.82 o 2 12 0 6144.86 6688.90 770.19 o 4 12 0 5663.36 5846.57 622.41 o 6 12 0 5257.21 5186.52 662.09 o 8 12 0 3792.32 4337.11 605.61 o 1 13 0 3664.75 4011.17 997.14 o 3 13 0 3538.15 4295.43 469.89 o 5 13 0 4105.27 3921.71 425.48 o 7 13 0 3533.68 3537.92 565.75 o 0 14 0 1902.96 1990.69 201.63 o 2 14 0 2936.00 3531.11 1005.56 o 4 14 0 2907.56 3225.43 421.01 o 1 15 0 1961.00 2208.72 282.07 o 3 15 0 461.12 -197.79 197.79 o -12 1 1 219.92 940.84 627.46 o -10 1 1 655.19 697.20 130.50 o -8 1 1 1262.02 1362.41 68.17 o -6 1 1 1370.10 1409.95 77.59 o -4 1 1 3360.67 3687.02 236.79 o -2 1 1 15445.73 16920.20 232.82 o 0 1 1 4636.53 5466.66 156.23 o 2 1 1 608.68 1077.79 28.86 o 4 1 1 895.35 1089.36 126.58 o 6 1 1 2285.64 2329.77 582.98 o 8 1 1 585.10 468.36 495.54 o 10 1 1 282.82 244.09 94.87 o 12 1 1 405.91 250.11 139.19 o -11 2 1 1076.78 1298.59 108.35 o -9 2 1 1632.93 1528.06 97.23 o -7 2 1 5092.18 4870.72 164.66 o -5 2 1 13323.18 13927.74 270.91 o -3 2 1 10253.94 10513.58 210.55 o -1 2 1 3977.12 4022.13 197.23 o 1 2 1 19066.84 20258.02 565.63 o 3 2 1 8904.53 9649.00 418.50 o 5 2 1 1263.73 1318.06 45.18 o 7 2 1 2455.76 2307.51 71.25 o 9 2 1 3116.20 3110.04 134.27 o 11 2 1 1222.44 1419.04 101.16 o -12 3 1 1317.98 1417.35 117.15 o -10 3 1 3586.46 3849.24 119.30 o -8 3 1 6825.94 6781.14 179.62 o -6 3 1 8018.04 7848.57 209.87 o -4 3 1 14741.95 15161.13 754.73 o -2 3 1 32740.42 34941.16 1369.17 o 0 3 1 21904.06 23122.98 805.88 o 2 3 1 14998.43 15516.11 597.80 o 4 3 1 18809.66 19340.68 1147.21 o 6 3 1 9031.92 8841.38 331.68 o 8 3 1 3731.10 3694.10 113.69 o 10 3 1 3759.71 3752.24 121.71 o 12 3 1 2453.99 2375.94 147.44 o -11 4 1 3306.74 3485.60 168.96 o -9 4 1 3955.30 4093.43 287.27 o -7 4 1 8116.63 7587.91 289.83 o -5 4 1 12137.10 11609.07 523.68 o -3 4 1 14220.09 14765.60 824.39 o -1 4 1 34662.77 33933.01 818.09 o 1 4 1 41076.47 43879.89 2506.19 o 3 4 1 17717.21 18075.52 968.46 o 5 4 1 15604.19 14879.61 770.34 o 7 4 1 13951.78 13139.47 649.73 o 9 4 1 4827.53 4870.74 140.03 o 11 4 1 1525.36 1527.56 111.48 o -10 5 1 6484.10 6312.44 251.14 o -8 5 1 7009.84 6940.35 490.25 o -6 5 1 9065.95 9388.78 436.64 o -4 5 1 22348.79 21946.40 1403.67 o -2 5 1 26745.97 27694.55 1869.02 o 0 5 1 22038.10 22799.00 1415.42 o 2 5 1 41396.09 44198.38 2333.24 o 4 5 1 32925.29 32820.14 2174.88 o 6 5 1 11637.16 11172.49 671.67 o 8 5 1 7006.22 6791.78 543.80 o 10 5 1 6017.37 6038.89 368.49 o -11 6 1 2425.41 2823.96 173.13 o -9 6 1 4850.10 4829.42 468.03 o -7 6 1 12191.92 11771.43 875.51 o -5 6 1 12282.96 11663.22 908.38 o -3 6 1 11429.61 11225.07 640.09 o -1 6 1 27889.80 29131.39 2270.66 o 1 6 1 30991.00 31052.30 2066.55 o 3 6 1 16709.36 16788.62 1131.95 o 5 6 1 13413.03 12796.90 1024.63 o 7 6 1 9558.88 9345.05 1011.10 o 9 6 1 4702.52 4540.50 178.79 o 11 6 1 2907.58 3000.84 193.62 o -10 7 1 4736.27 5304.73 390.47 o -8 7 1 5833.89 5766.72 385.43 o -6 7 1 8861.41 8716.73 675.32 o -4 7 1 17964.90 16616.69 1301.02 o -2 7 1 22114.48 22375.87 1631.27 o 0 7 1 16346.56 16200.31 1175.55 o 2 7 1 13379.99 14176.10 863.78 o 4 7 1 11902.01 10713.19 801.27 o 6 7 1 9415.75 9940.43 541.27 o 8 7 1 6149.20 6068.94 545.46 o 10 7 1 3391.23 3187.83 655.30 o -9 8 1 3005.40 3561.48 428.24 o -7 8 1 4485.12 4455.20 251.49 o -5 8 1 8410.22 8354.42 872.33 o -3 8 1 11304.77 11007.60 757.99 o -1 8 1 8275.80 7864.98 808.76 o 1 8 1 7259.93 7473.48 616.31 o 3 8 1 7400.11 7963.41 288.15 o 5 8 1 4408.98 4169.03 381.50 o 7 8 1 2913.86 2858.91 177.82 o 9 8 1 3006.31 3401.69 412.09 o -10 9 1 611.16 1010.78 260.36 o -8 9 1 2896.57 3532.80 687.67 o -6 9 1 5150.60 4939.34 297.51 o -4 9 1 2804.30 3053.01 426.42 o -2 9 1 4048.91 4114.01 381.20 o 0 9 1 8009.01 7840.17 893.12 o 2 9 1 4398.02 3969.13 183.14 o 4 9 1 2396.88 2930.28 581.29 o 6 9 1 2944.79 3284.35 1082.18 o 8 9 1 1973.39 2271.39 258.52 o 10 9 1 1105.05 1336.69 177.00 o -9 10 1 463.07 691.70 196.92 o -7 10 1 29.81 -63.78 88.60 o -5 10 1 420.97 289.13 109.08 o -3 10 1 2130.98 1817.63 219.36 o -1 10 1 754.84 861.00 189.03 o 1 10 1 460.70 1581.19 954.02 o 3 10 1 1747.04 1735.53 273.14 o 5 10 1 1182.04 1248.72 181.38 o 7 10 1 415.65 348.91 127.94 o 9 10 1 440.88 195.17 130.52 o -8 11 1 1.91 -229.76 273.73 o -6 11 1 26.88 -93.03 100.25 o -4 11 1 16.32 58.65 96.13 o -2 11 1 2.32 60.37 164.94 o 0 11 1 353.45 409.90 113.73 o 2 11 1 285.65 350.07 653.63 o 4 11 1 78.63 -30.36 277.64 o 6 11 1 241.91 3849.08 2887.08 o 8 11 1 127.82 -4.61 129.51 o -7 12 1 220.91 280.29 177.24 o -5 12 1 859.41 918.80 90.67 o -3 12 1 754.95 670.83 75.49 o -1 12 1 449.20 340.28 302.85 o 1 12 1 415.08 550.22 954.92 o 3 12 1 136.91 53.24 71.43 o 5 12 1 112.82 63.69 160.42 o 7 12 1 482.11 594.57 94.17 o -6 13 1 684.96 788.31 247.95 o -4 13 1 710.66 672.63 239.08 o -2 13 1 1612.76 1446.81 290.34 o 0 13 1 1627.10 1244.20 177.71 o 2 13 1 1112.60 337.85 174.32 o 4 13 1 1611.19 1263.17 307.60 o 6 13 1 1257.80 2816.96 894.00 o -5 14 1 1811.12 1998.63 896.16 o -3 14 1 1745.67 1835.63 293.98 o -1 14 1 2214.26 2377.18 539.47 o 1 14 1 4086.84 4163.08 600.17 o 3 14 1 3922.70 3769.41 561.63 o 5 14 1 2043.32 2054.31 521.00 o -4 15 1 2599.58 3407.93 242.49 o -2 15 1 3292.81 4515.93 1720.21 o 0 15 1 3294.11 3671.38 367.38 o 2 15 1 3191.47 3641.59 324.43 o 4 15 1 3294.18 4101.02 1515.73 o -12 0 2 4696.82 5031.04 225.45 o -10 0 2 5438.43 5543.20 186.51 o -8 0 2 11363.45 11343.05 810.16 o -6 0 2 23173.66 21256.47 1083.14 o -4 0 2 24574.77 25535.34 1062.26 o -2 0 2 26898.31 26553.50 304.56 o 0 0 2 42064.82 38694.36 739.00 o 2 0 2 40309.10 37391.20 1908.59 o 4 0 2 33212.84 34123.68 997.47 o 6 0 2 22557.38 21419.14 353.71 o 8 0 2 11069.84 10784.46 490.17 o 10 0 2 5641.62 5404.25 196.10 o 12 0 2 3563.12 3878.06 209.71 o -11 1 2 4231.42 4520.06 329.20 o -9 1 2 8593.86 8370.12 327.95 o -7 1 2 10172.70 9728.29 154.36 o -5 1 2 15179.07 15076.94 627.79 o -3 1 2 30726.96 30535.30 883.55 o -1 1 2 32818.57 32032.33 988.47 o 1 1 2 28291.27 26594.06 255.52 o 3 1 2 30478.69 29570.27 721.59 o 5 1 2 20028.77 19662.57 440.63 o 7 1 2 10997.23 10579.68 165.27 o 9 1 2 6650.56 6766.96 707.90 o 11 1 2 3925.30 4000.35 142.79 o -12 2 2 2823.93 3143.05 134.56 o -10 2 2 4248.72 4637.15 201.87 o -8 2 2 7005.60 6781.89 213.03 o -6 2 2 14591.92 14032.02 194.57 o -4 2 2 22632.68 23459.07 541.50 o -2 2 2 28687.38 29252.22 594.91 o 0 2 2 54914.73 57455.91 2080.61 o 2 2 2 42236.84 40749.40 1006.60 o 4 2 2 13763.64 14465.04 442.82 o 6 2 2 9607.51 9180.22 527.57 o 8 2 2 9024.39 8619.00 359.17 o 10 2 2 4201.46 4352.86 359.96 o 12 2 2 1628.78 1616.54 121.86 o -11 3 2 900.54 1000.79 157.94 o -9 3 2 2413.41 2455.64 224.21 o -7 3 2 5050.53 4773.44 148.69 o -5 3 2 7533.63 8159.45 499.46 o -3 3 2 21026.52 22337.33 996.99 o -1 3 2 34157.36 36923.05 1655.38 o 1 3 2 11975.85 12316.87 479.25 o 3 3 2 10615.01 11783.45 604.12 o 5 3 2 10570.76 10960.69 520.55 o 7 3 2 2729.60 2603.92 127.28 o 9 3 2 965.90 1092.64 76.63 o 11 3 2 1795.43 1741.97 117.18 o -10 4 2 1012.83 1187.50 195.16 o -8 4 2 1068.37 1006.58 67.02 o -6 4 2 3489.66 3499.48 171.30 o -4 4 2 8467.36 8432.79 437.37 o -2 4 2 6702.92 7131.90 422.02 o 0 4 2 9388.79 10539.87 495.52 o 2 4 2 12319.28 13224.35 528.47 o 4 4 2 3441.94 3586.46 283.37 o 6 4 2 1390.47 1511.23 90.34 o 8 4 2 1796.16 1640.24 106.14 o 10 4 2 1066.09 1137.86 79.38 o -11 5 2 106.25 -14.87 533.81 o -9 5 2 214.63 230.96 100.46 o -7 5 2 303.17 472.83 65.36 o -5 5 2 58.16 -72.08 112.54 o -3 5 2 43.73 -11.37 52.70 o -1 5 2 1024.12 1322.13 244.34 o 1 5 2 1004.85 1193.16 98.59 o 3 5 2 63.55 -122.68 339.66 o 5 5 2 101.40 86.68 99.06 o 7 5 2 500.41 486.08 257.64 o 9 5 2 340.18 251.77 77.63 o 11 5 2 40.81 156.57 157.49 o -10 6 2 3.26 -38.24 88.77 o -8 6 2 4.57 26.40 73.85 o -6 6 2 328.65 354.53 56.39 o -4 6 2 535.88 608.97 45.20 o -2 6 2 183.94 70.74 132.25 o 0 6 2 2005.51 2212.69 256.90 o 2 6 2 1597.12 1725.54 115.55 o 4 6 2 130.31 164.47 98.41 o 6 6 2 66.29 154.66 44.45 o 8 6 2 234.36 220.91 60.02 o 10 6 2 26.34 -42.29 89.17 o -11 7 2 181.98 -291.83 467.28 o -9 7 2 1566.98 1410.21 472.13 o -7 7 2 1360.56 1316.49 101.49 o -5 7 2 529.12 564.12 100.22 o -3 7 2 5269.03 5242.86 385.03 o -1 7 2 10002.49 9273.11 733.52 o 1 7 2 1679.82 1836.30 110.70 o 3 7 2 1484.12 1692.07 105.87 o 5 7 2 3216.95 3946.47 588.61 o 7 7 2 715.78 663.05 236.99 o 9 7 2 214.40 908.59 446.06 o -10 8 2 974.72 319.63 532.12 o -8 8 2 984.82 1048.75 96.68 o -6 8 2 5463.14 5575.12 599.42 o -4 8 2 7326.31 6513.92 1031.60 o -2 8 2 2301.95 2040.54 290.87 o 0 8 2 4866.94 5859.36 815.78 o 2 8 2 9960.69 10493.56 661.72 o 4 8 2 4137.55 3741.22 376.72 o 6 8 2 2296.87 2017.11 274.94 o 8 8 2 2826.46 2891.97 363.61 o 10 8 2 1289.71 1334.06 239.55 o -9 9 2 4176.56 3925.20 613.56 o -7 9 2 4430.26 4770.02 404.53 o -5 9 2 3956.51 3398.94 196.71 o -3 9 2 7171.49 6541.83 563.69 o -1 9 2 9181.65 8642.16 849.89 o 1 9 2 6342.49 154220.69 109461.11 o 3 9 2 7077.27 7076.20 933.04 o 5 9 2 7874.64 8876.15 739.18 o 7 9 2 4612.72 4379.06 416.20 o 9 9 2 2830.74 2679.08 192.36 o -8 10 2 5163.86 5233.00 375.44 o -6 10 2 5685.42 6290.46 575.01 o -4 10 2 5780.00 5488.44 491.12 o -2 10 2 8332.56 8244.19 751.16 o 0 10 2 10243.63 9391.39 1215.80 o 2 10 2 8377.74 9028.60 1032.20 o 4 10 2 7114.95 6828.70 711.57 o 6 10 2 6887.54 6812.82 808.14 o 8 10 2 5152.46 4701.87 255.77 o -7 11 2 4537.20 4833.96 957.77 o -5 11 2 8938.24 8453.27 871.63 o -3 11 2 8412.03 8020.82 1465.76 o -1 11 2 6471.81 6655.07 713.65 o 1 11 2 9316.37 7939.31 898.07 o 3 11 2 9872.77 9763.83 1567.12 o 5 11 2 6288.15 6306.40 478.44 o 7 11 2 4361.20 4206.38 489.49 o -8 12 2 3696.35 4090.61 505.81 o -6 12 2 4406.92 4670.73 470.62 o -4 12 2 6249.37 6258.86 804.20 o -2 12 2 9956.41 10892.04 1005.60 o 0 12 2 8750.67 8519.11 1499.17 o 2 12 2 6398.12 6835.48 1027.94 o 4 12 2 6365.29 6664.38 949.86 o 6 12 2 4180.16 4717.45 687.43 o -7 13 2 2467.54 2670.16 324.97 o -5 13 2 3563.42 3488.48 561.63 o -3 13 2 4586.32 4744.80 824.47 o -1 13 2 6572.68 7028.95 1642.26 o 1 13 2 6692.25 6407.29 552.73 o 3 13 2 3363.54 3460.62 589.55 o 5 13 2 2081.05 1989.66 131.09 o -4 14 2 2849.69 2478.86 161.37 o -2 14 2 2784.10 2460.96 830.35 o 0 14 2 2117.49 2147.39 122.58 o 2 14 2 2652.10 2198.49 157.20 o 4 14 2 2765.59 3415.45 767.34 o -3 15 2 469.93 368.48 122.58 o -1 15 2 639.72 673.20 113.43 o 1 15 2 795.04 763.17 385.49 o 3 15 2 758.74 1178.37 144.32 o -12 1 3 42.52 -196.85 277.55 o -10 1 3 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