#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016694.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_2016694_Fobs loop_ _publ_author_name 'Jennene Boukharrata, Nefla' 'Laval, Jean-Paul' 'Thomas, Philippe' _publ_section_title ; Two new types of oxyfluorotellurates(IV): ScTeO~3~F and InTeO~3~F ; _journal_coeditor_code SQ3138 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i57 _journal_page_last i61 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.058 _cell_angle_gamma 90.000 _cell_length_a 7.9395 _cell_length_b 5.3867 _cell_length_c 8.0529 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.6706 _[local]_cod_data_source_file sq3138IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' inte8606_pt16_p21a in P 21/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 280.13 _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' '-x, -y, -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 36629.73 37524.42 814.50 o 4 0 0 30064.19 30624.69 666.72 o 6 0 0 42513.73 43171.06 941.49 o 8 0 0 3718.54 3652.32 88.26 o 10 0 0 4141.85 4337.52 160.75 o 2 1 0 78471.70 79660.66 1657.88 o 3 1 0 4059.53 3584.96 62.18 o 4 1 0 53059.77 55463.43 849.25 o 5 1 0 602.66 576.35 10.67 o 6 1 0 225.08 218.07 8.17 o 7 1 0 85.58 78.33 9.97 o 8 1 0 15823.07 16072.12 353.68 o 9 1 0 761.92 788.36 37.44 o 10 1 0 4954.17 5219.60 140.65 o 11 1 0 15.35 36.57 40.24 o 0 2 0 45413.59 45104.96 1205.75 o 1 2 0 17054.57 16796.70 372.22 o 2 2 0 10683.73 11181.25 217.58 o 3 2 0 20.14 0.58 5.80 o 4 2 0 10239.25 10551.02 187.93 o 5 2 0 12576.52 12629.42 231.12 o 6 2 0 22611.60 24101.42 534.69 o 7 2 0 2403.58 2443.41 51.18 o 8 2 0 1857.56 1975.65 54.09 o 9 2 0 1034.32 1031.78 36.46 o 10 2 0 2074.91 2039.33 67.43 o 11 2 0 1086.49 1210.80 68.55 o 1 3 0 10389.12 10387.08 230.98 o 2 3 0 23126.61 24495.48 514.37 o 3 3 0 25672.81 25989.48 539.64 o 4 3 0 9488.62 10228.93 203.98 o 5 3 0 862.69 946.56 39.86 o 6 3 0 93.63 86.47 12.33 o 7 3 0 6943.53 7244.78 171.72 o 8 3 0 5012.34 4955.55 158.95 o 9 3 0 4797.72 5035.71 218.75 o 10 3 0 2710.44 2693.22 123.60 o 0 4 0 8221.62 9007.82 282.03 o 1 4 0 23421.97 23877.85 533.01 o 2 4 0 3077.06 3215.35 66.66 o 3 4 0 624.20 671.88 19.54 o 4 4 0 840.81 918.20 25.43 o 5 4 0 15761.09 16368.22 488.64 o 6 4 0 4477.12 4658.04 132.19 o 7 4 0 6842.14 6847.53 188.29 o 8 4 0 1025.71 1108.07 47.33 o 9 4 0 334.25 459.48 44.15 o 10 4 0 42.00 4.64 58.65 o 1 5 0 7732.91 7857.20 183.94 o 2 5 0 194.44 232.64 17.47 o 3 5 0 28811.94 29486.46 716.39 o 4 5 0 1384.50 1385.24 53.38 o 5 5 0 4145.21 4192.94 119.97 o 6 5 0 891.10 1013.99 43.62 o 7 5 0 5102.14 5286.15 151.36 o 8 5 0 4.97 38.01 42.87 o 9 5 0 6169.42 5601.98 336.73 o 0 6 0 17.75 40.35 21.42 o 1 6 0 19700.17 20125.69 554.12 o 2 6 0 0.07 12.47 20.81 o 3 6 0 15.74 15.00 22.33 o 4 6 0 342.56 434.12 44.23 o 5 6 0 11859.86 12214.18 365.83 o 6 6 0 66.35 41.02 46.02 o 7 6 0 6563.50 5934.94 265.13 o 1 7 0 3175.52 3285.39 105.13 o 2 7 0 1344.07 1344.62 89.23 o 3 7 0 10061.64 9724.95 349.11 o 4 7 0 213.29 196.02 49.52 o 5 7 0 2228.85 1849.72 93.38 o 1 8 0 3344.15 2875.13 188.19 o -10 0 1 3292.41 3000.76 99.84 o -8 0 1 85.89 72.83 16.02 o -6 0 1 2470.56 2266.20 49.39 o -4 0 1 1825.11 1786.16 38.84 o -2 0 1 258.67 193.41 7.36 o 2 0 1 6839.84 6369.15 146.04 o 4 0 1 1713.95 1714.85 39.04 o 6 0 1 14239.91 13305.79 282.00 o 8 0 1 10917.82 10759.28 322.71 o 10 0 1 194.91 220.86 49.51 o -11 1 1 140.99 68.56 41.92 o -10 1 1 908.34 926.29 50.86 o -9 1 1 963.21 917.04 33.73 o -8 1 1 5075.83 4949.96 119.73 o -7 1 1 371.73 361.98 15.71 o -6 1 1 362.36 312.19 8.66 o -5 1 1 1610.08 1523.54 24.28 o -4 1 1 170.14 154.22 6.11 o -3 1 1 5730.56 5864.21 94.79 o -2 1 1 609.82 603.66 12.37 o -1 1 1 411.66 398.82 8.98 o 1 1 1 424.56 321.51 8.11 o 2 1 1 3067.54 2838.02 47.44 o 3 1 1 1297.21 1319.61 22.29 o 4 1 1 21056.18 20712.05 328.07 o 5 1 1 360.55 344.58 8.49 o 6 1 1 3351.76 3303.91 57.91 o 7 1 1 72.62 68.02 10.36 o 8 1 1 7418.32 6908.69 147.36 o 9 1 1 1450.09 1333.89 51.39 o 10 1 1 11938.03 11699.57 270.62 o 11 1 1 667.47 680.64 54.68 o -11 2 1 1961.17 1855.86 83.25 o -10 2 1 4673.02 4493.12 142.03 o -9 2 1 82.25 127.30 26.59 o -8 2 1 111.66 101.16 18.08 o -7 2 1 2217.66 2207.47 47.11 o -6 2 1 1214.35 1300.22 48.21 o -5 2 1 872.48 881.35 18.31 o -4 2 1 189.77 193.80 8.90 o -3 2 1 35.13 19.04 4.21 o -2 2 1 159.90 126.39 5.26 o -1 2 1 523.39 455.42 8.64 o 0 2 1 4310.03 4056.36 75.80 o 1 2 1 137.83 217.06 7.84 o 2 2 1 8844.86 9325.08 184.15 o 3 2 1 1356.61 1268.20 26.13 o 4 2 1 4.13 13.09 7.35 o 5 2 1 454.25 445.36 11.71 o 6 2 1 11888.77 11502.09 227.79 o 7 2 1 4375.86 4294.34 87.43 o 8 2 1 5861.27 5733.56 150.89 o 9 2 1 377.68 435.83 27.31 o 10 2 1 703.68 619.93 40.06 o 11 2 1 1026.80 1043.99 55.05 o -10 3 1 4.89 53.28 48.41 o -9 3 1 2421.07 2448.20 93.73 o -8 3 1 1443.48 1400.84 46.54 o -7 3 1 1141.67 1244.08 40.10 o -6 3 1 3011.75 3031.09 70.96 o -5 3 1 398.85 331.73 18.43 o -4 3 1 353.10 363.76 19.61 o -3 3 1 371.43 378.59 18.15 o -2 3 1 0.88 127.22 48.47 o -1 3 1 1480.33 1403.03 32.20 o 0 3 1 206.56 168.30 6.32 o 1 3 1 1141.49 1040.05 24.05 o 2 3 1 4395.81 4318.11 92.67 o 3 3 1 2328.80 2301.17 46.02 o 4 3 1 2404.74 2496.99 50.66 o 5 3 1 6111.09 5947.30 135.56 o 6 3 1 8.87 -12.75 12.75 o 7 3 1 74.61 61.27 15.63 o 8 3 1 1765.06 1791.94 48.70 o 9 3 1 4176.64 4604.88 124.30 o 10 3 1 3582.92 3407.20 100.45 o -10 4 1 1149.40 1047.60 94.24 o -9 4 1 567.79 608.11 60.15 o -8 4 1 540.49 495.37 59.78 o -7 4 1 1195.62 1319.47 54.51 o -6 4 1 10.06 87.82 24.76 o -5 4 1 1241.89 1398.74 54.51 o -4 4 1 1347.90 1314.59 38.15 o -3 4 1 1137.37 1092.91 32.42 o -2 4 1 3398.57 3229.38 67.10 o -1 4 1 318.12 303.40 15.87 o 0 4 1 362.32 399.85 13.36 o 1 4 1 7095.21 7074.80 156.95 o 2 4 1 656.99 597.36 16.81 o 3 4 1 4432.29 4397.50 92.97 o 4 4 1 2060.55 2041.92 56.44 o 5 4 1 1479.81 1628.34 44.93 o 6 4 1 2313.95 2293.89 60.50 o 7 4 1 8743.33 9355.89 254.96 o 8 4 1 141.13 130.93 32.87 o 9 4 1 1622.17 1664.32 63.27 o 10 4 1 678.89 682.48 75.92 o -9 5 1 2355.46 2322.05 115.69 o -8 5 1 92.45 82.23 48.53 o -7 5 1 936.15 1132.31 56.97 o -6 5 1 999.71 971.21 49.41 o -5 5 1 159.65 198.73 21.97 o -4 5 1 1070.76 1091.48 44.86 o -3 5 1 11.82 32.94 17.35 o -2 5 1 65.15 62.72 13.13 o -1 5 1 451.94 508.11 22.28 o 0 5 1 2845.84 2717.90 53.13 o 1 5 1 116.32 119.36 19.07 o 2 5 1 2301.57 2309.65 58.12 o 3 5 1 3216.61 3556.03 84.75 o 4 5 1 69.26 69.75 15.30 o 5 5 1 6343.72 6506.09 182.51 o 6 5 1 1028.64 1058.88 45.30 o 7 5 1 109.88 93.22 37.57 o 8 5 1 1462.26 1374.32 62.84 o 9 5 1 6827.87 6911.24 216.14 o -7 6 1 55.50 157.48 65.87 o -6 6 1 1154.72 1265.86 64.47 o -5 6 1 499.17 705.00 47.21 o -4 6 1 636.20 662.93 41.61 o -3 6 1 114.29 153.15 29.35 o -2 6 1 3077.52 3185.57 87.84 o -1 6 1 245.78 260.15 32.69 o 0 6 1 994.17 1016.79 38.10 o 1 6 1 1211.53 1334.82 42.39 o 2 6 1 1048.76 1143.02 38.07 o 3 6 1 152.34 162.02 28.94 o 4 6 1 2531.86 2617.94 88.33 o 5 6 1 2154.67 2388.23 85.69 o 6 6 1 1.87 81.12 46.76 o 7 6 1 5038.47 5415.72 191.50 o -5 7 1 430.91 568.52 74.07 o -4 7 1 3593.95 3571.12 143.88 o -3 7 1 28.13 105.66 68.23 o -2 7 1 54.78 134.77 73.97 o -1 7 1 28.61 80.80 34.81 o 0 7 1 2764.74 2872.27 94.35 o 1 7 1 525.24 601.52 43.08 o 2 7 1 903.69 981.89 64.82 o 3 7 1 2787.24 2828.02 93.22 o 4 7 1 477.08 626.07 51.65 o 5 7 1 1032.30 1116.78 78.26 o 0 8 1 180.95 295.41 167.80 o -10 0 2 14806.00 15295.30 456.25 o -8 0 2 10528.21 10638.81 317.93 o -6 0 2 7082.67 7489.35 171.42 o -4 0 2 70860.42 72201.77 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