#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013673.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_2013673_Fobs loop_ _publ_author_name 'Kimura, Teiichi' 'Goto, Takashi' 'Yamane, Hisanori' 'Iwata, Hiroaki' 'Kajiwara, Takashi' 'Akashi, Takaya' _publ_section_title ; A ferroelectric barium titanate, BaTi~2~O~5~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i128 _journal_page_last i130 _journal_volume 59 _journal_year 2003 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.103 _cell_angle_gamma 90.000 _cell_length_a 16.8988 _cell_length_b 3.9350 _cell_length_c 9.4105 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file sk1654Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BaTi2O5 crystal C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 539.63 _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, -z' 'x+1/2, y+1/2, 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 3 -5 0 1387.46 1552.95 204.21 o 5 -5 0 1547.13 1964.90 233.04 o 7 -5 0 13342.24 15400.89 685.27 o 9 -5 0 6558.05 7400.32 491.26 o 2 -4 0 1206.55 1343.49 90.06 o 4 -4 0 1073.85 1172.83 86.52 o 6 -4 0 11569.29 12429.67 533.11 o 8 -4 0 9095.68 8767.46 466.00 o 10 -4 0 342.61 378.81 106.34 o 12 -4 0 3164.72 3256.35 315.52 o 14 -4 0 4153.21 4538.35 397.61 o 3 -3 0 1521.36 1757.31 101.38 o 5 -3 0 4158.67 5317.65 270.89 o 7 -3 0 31260.40 32577.59 840.33 o 9 -3 0 14981.70 15264.01 577.48 o 11 -3 0 1057.69 983.72 151.25 o 13 -3 0 1673.29 1647.92 209.23 o 15 -3 0 17889.72 17954.60 772.31 o 17 -3 0 6458.90 6201.50 474.04 o 19 -3 0 9805.53 9742.74 630.86 o 4 -2 0 1331.66 1581.15 57.28 o 6 -2 0 27706.64 30012.88 4794.41 o 8 -2 0 15886.11 17084.24 1224.58 o 10 -2 0 262.54 170.17 59.40 o 12 -2 0 6918.05 6258.31 362.07 o 14 -2 0 5913.08 6039.54 384.86 o 16 -2 0 4355.38 4020.11 339.81 o 18 -2 0 593.81 605.20 148.69 o 20 -2 0 6.54 61.27 97.72 o 3 -1 0 1543.36 1808.56 134.36 o 5 -1 0 9755.00 9737.47 554.51 o 7 -1 0 61697.38 54176.23 2892.88 o 9 -1 0 27022.55 25289.08 367.51 o 11 -1 0 960.05 1013.38 72.54 o 13 -1 0 2476.04 2597.41 124.12 o 15 -1 0 26636.47 24155.86 802.64 o 17 -1 0 9837.77 8450.89 487.45 o 19 -1 0 14459.07 11960.35 631.48 o 21 -1 0 4860.49 4736.39 414.43 o 2 0 0 1395.48 1642.53 226.07 o 4 0 0 1359.46 1332.93 52.63 o 6 0 0 46240.99 41660.64 2306.11 o 8 0 0 20741.00 19231.96 1261.23 o 10 0 0 295.40 379.25 91.20 o 12 0 0 9858.58 9764.64 1026.89 o 14 0 0 6672.53 7068.70 420.23 o 16 0 0 4990.53 4596.94 222.47 o 18 0 0 636.14 725.76 150.78 o 20 0 0 5.43 88.51 83.70 o 22 0 0 3879.02 3315.35 347.52 o 1 1 0 3886.02 3323.96 83.28 o 3 1 0 1491.43 1470.13 167.31 o 5 1 0 9744.85 8130.70 2168.60 o 7 1 0 61705.49 58385.72 3055.14 o 9 1 0 26969.05 26175.00 2420.58 o 11 1 0 981.45 1147.46 89.81 o 13 1 0 2456.66 2070.36 206.01 o 15 1 0 26518.67 25163.00 1129.78 o 17 1 0 9830.20 9774.03 419.80 o 19 1 0 14488.23 12605.02 1555.07 o 0 2 0 291198.59 199503.22 2352.28 o 2 2 0 1440.85 1356.05 338.32 o 4 2 0 1346.29 1076.66 74.19 o 6 2 0 27737.21 24959.92 435.44 o 8 2 0 15870.29 16482.69 615.94 o 10 2 0 284.43 351.08 58.52 o 12 2 0 6901.71 7141.14 266.22 o 14 2 0 5977.89 6378.63 269.14 o 16 2 0 4377.24 4250.63 362.07 o 18 2 0 578.31 601.94 128.58 o 20 2 0 6.93 82.50 84.90 o 1 3 0 4556.87 3827.79 157.38 o 3 3 0 1449.90 1104.26 129.32 o 5 3 0 4146.96 3656.85 245.39 o 7 3 0 31272.60 30476.03 816.48 o 9 3 0 14895.57 14518.25 512.26 o 11 3 0 1096.21 968.24 148.06 o 13 3 0 1638.23 1425.02 188.55 o 15 3 0 17652.56 16645.05 694.76 o 17 3 0 6443.14 6920.50 454.92 o 19 3 0 9871.81 9966.87 575.07 o 0 4 0 89070.02 54516.34 1235.82 o 2 4 0 1134.13 804.19 129.53 o 4 4 0 1087.29 1044.63 154.07 o 6 4 0 11596.89 9220.45 474.80 o 8 4 0 9080.48 7253.49 433.44 o 10 4 0 362.75 332.30 108.36 o 12 4 0 3143.07 2424.85 271.06 o 14 4 0 4236.83 4143.37 373.21 o 1 5 0 3219.62 3803.32 318.00 o 5 5 0 1539.95 1529.05 217.28 o 7 5 0 13352.70 12016.68 634.74 o 9 5 0 6482.92 5483.78 439.32 o -9 -5 1 412.59 455.93 138.46 o -7 -5 1 808.19 1056.25 183.42 o -1 -5 1 254.52 309.02 89.32 o 3 -5 1 14041.51 16184.03 681.44 o 5 -5 1 5024.04 5659.70 408.53 o 7 -5 1 1439.05 1415.72 220.35 o 9 -5 1 745.49 985.40 205.04 o -16 -4 1 2289.81 2535.92 320.99 o -14 -4 1 388.50 526.94 148.49 o -12 -4 1 10799.27 11188.74 580.90 o -10 -4 1 1823.94 1712.81 210.51 o -8 -4 1 1776.64 1927.22 209.32 o -6 -4 1 714.59 595.81 113.45 o -4 -4 1 13228.89 14319.61 529.13 o -2 -4 1 1509.38 1615.98 165.04 o 0 -4 1 707.98 890.55 76.79 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602.61 o -10 -2 1 2121.13 1912.36 178.56 o -8 -2 1 3828.75 4418.81 456.30 o -6 -2 1 2309.66 2638.41 171.48 o -4 -2 1 22064.63 23673.83 830.47 o -2 -2 1 1585.90 1741.15 117.17 o 2 -2 1 309.47 307.64 30.79 o 4 -2 1 70654.03 90475.63 869.22 o 6 -2 1 12201.14 11777.41 1768.98 o 8 -2 1 8981.47 9558.55 396.17 o 10 -2 1 40773.73 42810.93 3456.35 o 12 -2 1 28402.03 28119.12 839.21 o 14 -2 1 632.64 677.26 129.50 o 16 -2 1 363.10 298.62 108.77 o 18 -2 1 2157.91 2143.13 265.97 o 20 -2 1 2660.80 2671.24 325.78 o -21 -1 1 2407.19 2161.15 278.01 o -19 -1 1 1951.30 1656.74 229.33 o -17 -1 1 3169.92 2747.75 274.28 o -15 -1 1 4376.64 3829.78 295.36 o -13 -1 1 3817.23 3400.79 257.63 o -11 -1 1 65098.70 67139.70 6163.89 o -9 -1 1 456.89 553.16 98.01 o -7 -1 1 904.38 1083.57 64.24 o -5 -1 1 43467.80 47193.62 2780.20 o -3 -1 1 96115.47 94531.69 1159.85 o -1 -1 1 388.64 402.85 37.58 o 1 -1 1 4005.01 4755.19 185.38 o 3 -1 1 63593.36 76889.22 2492.37 o 5 -1 1 30804.96 34857.90 1499.45 o 7 -1 1 1781.10 1747.06 90.13 o 9 -1 1 397.06 491.25 55.89 o 11 -1 1 7778.47 7383.45 850.42 o 13 -1 1 24996.34 26396.68 2925.21 o 15 -1 1 3439.45 3173.43 274.29 o 17 -1 1 1557.80 1463.19 204.23 o 19 -1 1 21581.99 19270.66 819.53 o 21 -1 1 5456.87 5125.96 435.75 o -22 0 1 2347.05 2045.11 270.95 o -20 0 1 20412.89 19107.44 813.60 o -18 0 1 35788.61 30593.08 1005.85 o -16 0 1 2820.54 2404.21 242.63 o -14 0 1 700.61 749.94 71.94 o -12 0 1 26858.78 27797.35 4200.81 o -10 0 1 1751.42 1756.64 154.69 o -8 0 1 5939.06 6225.22 424.58 o -6 0 1 4717.52 4588.15 420.63 o -4 0 1 29852.22 30698.45 3879.20 o -2 0 1 1318.60 1654.00 59.34 o 0 0 1 391.22 620.19 152.84 o 2 0 1 6.80 173.48 109.95 o 4 0 1 118738.95 102585.02 889.51 o 6 0 1 17586.07 14300.92 535.78 o 8 0 1 11158.63 10896.52 684.83 o 10 0 1 60956.91 53877.32 6251.32 o 12 0 1 37631.25 34488.53 5743.45 o 14 0 1 893.44 1017.05 154.83 o 16 0 1 290.90 327.95 62.27 o 18 0 1 2378.56 2256.07 254.78 o 20 0 1 2883.99 2185.44 270.28 o 22 0 1 1326.73 1486.19 243.60 o -23 1 1 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21350.84 862.78 o -12 -4 2 898.00 945.54 169.06 o -10 -4 2 491.30 420.12 109.65 o -8 -4 2 55597.81 62658.88 1344.03 o -6 -4 2 1987.44 2505.78 219.39 o -4 -4 2 536.92 729.80 113.73 o -2 -4 2 741.23 798.35 77.38 o 0 -4 2 8786.62 7855.05 765.03 o 2 -4 2 2571.87 3076.01 144.89 o 4 -4 2 4851.41 5955.61 354.99 o 6 -4 2 1572.46 1511.99 194.91 o 8 -4 2 8541.45 9366.31 513.55 o 10 -4 2 11010.09 10755.69 579.65 o 12 -4 2 1326.21 1410.33 220.67 o 14 -4 2 3563.51 3998.66 393.34 o -19 -3 2 1091.95 919.22 205.44 o -17 -3 2 2093.93 1882.98 254.87 o -15 -3 2 13359.25 12993.09 631.29 o -13 -3 2 184.79 237.36 84.60 o -11 -3 2 1382.52 1226.44 164.12 o -9 -3 2 976.45 983.65 135.11 o -5 -3 2 2150.83 2418.51 180.87 o -3 -3 2 10378.48 11013.08 370.41 o -1 -3 2 33314.95 37504.04 1776.27 o 1 -3 2 34281.62 38054.22 2925.33 o 3 -3 2 518.94 560.67 116.02 o 5 -3 2 568.36 686.34 77.59 o 7 -3 2 23603.60 24501.01 2610.71 o 9 -3 2 13382.88 13622.30 578.08 o 11 -3 2 13538.73 12175.62 577.52 o 13 -3 2 2505.70 2567.27 274.41 o 15 -3 2 4206.73 4212.64 375.59 o 17 -3 2 2387.46 2090.64 289.62 o -20 -2 2 446.05 507.85 142.92 o -18 -2 2 566.53 453.25 128.18 o -16 -2 2 8919.29 7937.48 469.85 o -14 -2 2 39432.59 37330.38 1040.01 o -12 -2 2 757.29 692.81 117.62 o -10 -2 2 328.02 746.94 111.64 o -8 -2 2 142493.22 138022.81 2010.41 o -6 -2 2 2713.62 3107.94 193.75 o -4 -2 2 632.15 758.20 82.27 o -2 -2 2 862.97 783.14 73.62 o 0 -2 2 12841.08 14782.97 437.44 o 2 -2 2 2664.23 3011.23 126.63 o 4 -2 2 12705.31 15491.87 320.26 o 6 -2 2 2153.73 2159.32 333.48 o 8 -2 2 14862.36 16081.70 1046.11 o 10 -2 2 25830.21 28031.31 1663.01 o 12 -2 2 1636.94 1675.59 193.24 o 14 -2 2 6775.42 6319.54 407.01 o 16 -2 2 43973.12 40450.62 1215.98 o 18 -2 2 491.07 439.33 138.95 o 20 -2 2 7.72 81.30 121.75 o -23 -1 2 10236.52 10391.44 654.02 o -19 -1 2 1369.78 1032.50 181.71 o -17 -1 2 3052.59 2831.81 276.56 o -15 -1 2 20018.79 15939.33 641.05 o -13 -1 2 47.46 86.93 56.49 o -11 -1 2 342.04 353.54 75.93 o -9 -1 2 5114.58 4453.82 246.24 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