#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017880.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017880_Fobs loop_ _publ_author_name 'Hata, Yoshiaki' 'Kanke, Yasushi' 'Kita, Eiji' _publ_section_title ; The structural phase transition in SrV~6~O~11~ ; _journal_coeditor_code FA3226 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i99 _journal_page_last i102 _journal_volume 66 _journal_year 2010 _space_group_IT_number 186 _symmetry_space_group_name_Hall 'P 6c -2c' _symmetry_space_group_name_H-M 'P 63 m c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 5.7702 _cell_length_b 5.7702 _cell_length_c 13.0784 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.5033 _[local]_cod_data_source_file fa3226I_RTsup3.hkl _[local]_cod_data_source_block I_RT #BEGIN Tags that were not found in dictionaries: _shelx_title ' P6(3)mc(sg186)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, 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 0 1 -25 119.02 116.30 10.06 o 0 2 -25 135.13 143.67 9.86 o -1 3 -25 189.92 181.01 10.25 o 0 0 -24 2046.31 2046.17 20.56 o 0 1 -24 1322.22 1297.26 14.34 o -1 2 -24 382.91 350.76 10.47 o 0 2 -24 47.11 50.34 8.75 o -1 3 -24 1211.40 1162.76 14.19 o 0 3 -24 385.63 351.51 11.14 o -2 4 -24 1529.43 1437.75 15.28 o -1 4 -24 1066.13 1021.94 13.93 o 0 1 -23 210.91 203.74 9.57 o 0 2 -23 104.29 99.30 9.01 o -1 3 -23 85.39 77.20 8.79 o 0 3 -23 21.04 19.78 8.05 o -1 4 -23 162.82 159.45 9.96 o 0 4 -23 76.06 83.74 9.62 o -2 5 -23 251.33 251.67 10.50 o 0 0 -22 451.09 466.04 10.72 o -1 2 -22 373.90 387.78 9.60 o 0 2 -22 2184.18 2113.75 20.63 o -1 3 -22 13.61 19.68 7.71 o 0 3 -22 345.41 388.82 10.18 o -2 4 -22 402.04 376.42 10.46 o 0 4 -22 1702.16 1691.18 16.03 o -2 5 -22 14.99 17.53 8.11 o -1 5 -22 253.69 275.44 10.56 o 0 5 -22 12.23 19.41 8.58 o -3 6 -22 198.08 213.75 10.32 o 0 1 -21 103.82 106.32 7.67 o 0 2 -21 777.86 758.62 10.61 o -1 3 -21 192.91 192.92 8.43 o 0 3 -21 14.09 11.93 6.86 o -1 4 -21 80.59 71.53 8.36 o 0 4 -21 557.18 542.42 11.08 o -1 5 -21 10.88 18.91 8.04 o 0 5 -21 234.27 217.86 10.08 o -2 6 -21 394.95 386.88 11.06 o -1 6 -21 118.87 123.26 9.84 o 0 0 -20 6767.98 7193.65 72.00 o -1 2 -20 1160.82 1145.61 11.71 o 0 2 -20 2134.62 2077.04 19.83 o -1 3 -20 54.16 38.59 6.87 o 0 3 -20 984.79 1007.42 11.46 o -2 4 -20 5195.62 5077.98 50.69 o -1 4 -20 21.56 20.82 7.08 o 0 4 -20 1777.67 1728.28 17.10 o -1 5 -20 835.89 856.20 12.12 o 0 5 -20 64.10 65.45 8.82 o -3 6 -20 831.31 825.03 12.28 o -2 6 -20 1490.33 1485.67 14.71 o 0 6 -20 3219.60 3292.82 32.67 o -3 7 -20 38.48 36.07 8.97 o -2 7 -20 537.96 540.79 12.12 o 0 1 -19 294.84 292.74 7.38 o 0 2 -19 222.43 227.19 7.25 o -1 3 -19 124.75 125.62 6.97 o 0 3 -19 30.87 23.32 6.68 o -1 4 -19 220.50 208.37 8.19 o 0 4 -19 156.89 151.59 8.17 o -2 5 -19 339.76 335.61 9.18 o -1 5 -19 23.24 31.78 7.42 o 0 5 -19 41.11 47.90 8.35 o -2 6 -19 123.13 131.19 9.00 o -1 6 -19 78.01 77.35 8.94 o -3 7 -19 36.63 53.30 8.62 o -2 7 -19 65.43 58.42 9.58 o -1 7 -19 205.32 205.72 10.71 o 0 0 -18 1182.09 1209.35 11.88 o 0 1 -18 426.22 410.43 7.42 o -1 2 -18 2942.47 2859.98 28.41 o 0 2 -18 2323.31 2301.04 22.67 o -1 3 -18 376.55 347.50 7.64 o 0 3 -18 2599.45 2604.44 24.93 o -2 4 -18 803.93 800.53 9.78 o -1 4 -18 308.40 297.60 7.78 o 0 4 -18 1694.92 1704.25 16.34 o -2 5 -18 337.97 336.34 8.80 o -1 5 -18 2022.39 1976.26 19.06 o 0 5 -18 344.50 367.60 9.46 o -3 6 -18 1768.32 1674.66 18.08 o -2 6 -18 1281.51 1262.53 13.06 o -1 6 -18 212.80 200.16 9.38 o 0 6 -18 415.96 436.15 11.17 o -3 7 -18 267.00 255.74 9.95 o -2 7 -18 1494.93 1504.09 14.92 o -1 7 -18 194.12 186.76 10.47 o 0 7 -18 262.97 283.97 11.08 o -4 8 -18 311.80 327.41 10.93 o -3 8 -18 131.80 137.10 10.02 o 0 1 -17 273.56 280.04 6.17 o 0 2 -17 196.04 197.99 6.26 o -1 3 -17 333.14 339.84 7.14 o -1 4 -17 192.75 200.97 6.99 o 0 4 -17 135.73 116.74 6.91 o -2 5 -17 115.82 116.48 7.37 o 0 5 -17 325.48 302.89 9.04 o -2 6 -17 92.37 99.25 7.96 o -1 6 -17 182.94 160.84 8.68 o -3 7 -17 250.24 239.58 9.65 o -2 7 -17 97.83 89.63 8.92 o 0 7 -17 37.81 49.54 9.58 o -3 8 -17 77.87 75.44 9.60 o -2 8 -17 65.08 52.86 9.62 o 0 0 -16 3940.88 3921.51 38.84 o 0 1 -16 1854.82 1867.25 18.81 o -1 2 -16 68.04 66.35 4.97 o 0 2 -16 191.68 199.41 5.66 o -1 3 -16 1915.01 1886.54 19.50 o 0 3 -16 62.77 73.70 5.62 o -2 4 -16 2682.87 2514.35 23.51 o -1 4 -16 1328.91 1288.61 12.44 o 0 4 -16 148.69 157.11 6.75 o -2 5 -16 1036.82 1039.30 10.52 o 0 5 -16 1590.90 1636.08 16.01 o -2 6 -16 120.43 121.16 7.83 o -1 6 -16 1058.46 1046.44 11.93 o 0 6 -16 1387.31 1381.58 13.90 o -3 7 -16 1220.79 1187.71 12.93 o -1 7 -16 617.14 601.04 11.67 o 0 7 -16 561.32 567.19 12.06 o -4 8 -16 1025.92 978.67 13.06 o -3 8 -16 590.12 580.31 11.72 o -2 8 -16 82.74 86.01 9.36 o -4 9 -16 450.15 421.60 11.70 o 0 1 -15 262.59 262.57 5.24 o 0 2 -15 1719.17 1719.48 16.32 o -1 3 -15 99.91 102.46 4.91 o 0 3 -15 35.51 42.40 4.75 o -1 4 -15 188.86 190.14 6.23 o 0 4 -15 1091.63 1085.76 11.35 o -2 5 -15 282.80 282.08 7.14 o 0 5 -15 16.08 24.06 6.17 o -2 6 -15 733.17 716.02 10.14 o -1 6 -15 54.50 54.51 7.14 o -1 7 -15 162.39 152.65 8.83 o 0 7 -15 238.70 245.60 10.25 o -3 8 -15 80.53 78.52 8.98 o -2 8 -15 348.48 342.85 10.77 o 0 8 -15 258.30 263.09 11.47 o -4 9 -15 187.36 187.52 10.29 o -3 9 -15 44.38 64.59 9.75 o 0 0 -14 2101.86 2190.89 22.16 o 0 1 -14 1208.86 1224.52 11.55 o -1 2 -14 678.72 632.54 6.74 o 0 2 -14 9588.55 9769.28 95.37 o -1 3 -14 1319.78 1296.29 13.59 o 0 3 -14 581.60 569.77 6.90 o -2 4 -14 1546.73 1509.02 14.56 o -1 4 -14 928.12 928.56 9.75 o 0 4 -14 6739.36 6787.66 70.25 o -2 5 -14 542.73 550.72 7.99 o -1 5 -14 372.53 361.64 7.39 o 0 5 -14 958.73 953.90 10.26 o -3 6 -14 271.16 244.88 7.48 o -2 6 -14 5082.66 5023.82 49.25 o -1 6 -14 841.56 899.71 10.37 o 0 6 -14 1109.76 1095.62 12.16 o -3 7 -14 791.69 805.65 10.93 o -2 7 -14 251.95 231.56 8.69 o -1 7 -14 408.16 414.97 9.87 o 0 7 -14 199.75 209.19 9.86 o -4 8 -14 979.02 942.10 12.53 o -3 8 -14 554.48 546.57 11.26 o -2 8 -14 3149.95 3169.35 30.83 o -1 8 -14 100.63 114.62 9.71 o 0 8 -14 2553.02 2674.63 26.02 o -4 9 -14 186.10 174.25 9.98 o -3 9 -14 115.46 121.48 10.20 o -2 9 -14 473.81 490.21 12.38 o 0 1 -13 251.19 243.81 4.36 o 0 2 -13 289.88 281.34 4.74 o -1 3 -13 380.53 381.45 5.61 o -1 4 -13 168.85 175.14 5.16 o 0 4 -13 188.57 193.14 5.63 o -2 5 -13 73.65 71.54 5.31 o -1 5 -13 47.39 44.07 5.48 o 0 5 -13 397.18 381.77 7.75 o -2 6 -13 121.49 121.73 6.51 o -1 6 -13 192.20 184.73 7.18 o -3 7 -13 299.53 287.85 8.50 o -2 7 -13 124.13 112.25 7.76 o -3 8 -13 64.00 53.02 8.05 o -2 8 -13 77.64 75.63 8.75 o -1 8 -13 19.47 38.54 8.79 o -3 9 -13 72.18 77.92 9.26 o -2 9 -13 284.32 287.26 11.50 o -1 9 -13 149.63 126.54 11.01 o 0 0 -12 25558.82 27138.39 168.85 o 0 1 -12 1594.49 1593.85 15.37 o -1 2 -12 571.72 545.15 5.44 o 0 2 -12 141.61 156.46 3.89 o -1 3 -12 1264.42 1242.75 12.34 o 0 3 -12 418.98 415.58 5.58 o -2 4 -12 15064.89 15125.36 125.61 o -1 4 -12 1001.97 971.69 9.60 o 0 4 -12 117.03 117.88 5.02 o -2 5 -12 910.51 897.56 8.72 o -1 5 -12 355.87 339.97 6.41 o 0 5 -12 769.50 771.90 8.97 o -3 6 -12 396.90 394.93 7.52 o -2 6 -12 101.93 107.44 6.15 o -1 6 -12 584.90 577.35 8.66 o 0 6 -12 7432.97 7655.45 77.67 o -3 7 -12 556.13 538.22 9.17 o 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o 0 1 -10 2153.17 2129.36 21.65 o -1 2 -10 11767.01 12058.85 91.75 o 0 2 -10 2148.29 2122.80 20.38 o -1 3 -10 1096.90 1088.08 10.59 o 0 3 -10 9280.14 9535.46 86.54 o -2 4 -10 526.16 514.59 5.55 o -1 4 -10 1106.58 1070.84 10.69 o 0 4 -10 1229.31 1236.32 12.36 o -2 5 -10 1314.72 1331.03 13.16 o -1 5 -10 6092.77 6178.57 61.68 o 0 5 -10 506.90 527.93 7.09 o -3 6 -10 4964.70 4795.26 50.05 o -2 6 -10 787.90 756.49 8.21 o -1 6 -10 465.99 459.49 7.66 o 0 6 -10 248.46 250.26 7.40 o -3 7 -10 386.56 367.41 7.80 o -2 7 -10 4075.62 4075.31 40.80 o -1 7 -10 692.53 705.83 9.86 o 0 7 -10 961.01 974.04 12.22 o -4 8 -10 176.74 191.49 8.10 o -3 8 -10 415.93 424.14 9.45 o -2 8 -10 364.66 383.83 9.58 o -1 8 -10 2533.70 2522.49 25.20 o 0 8 -10 257.56 265.60 10.81 o -4 9 -10 768.49 726.83 11.73 o -3 9 -10 2454.33 2462.11 24.58 o -2 9 -10 282.49 253.69 10.61 o -1 9 -10 217.30 199.09 10.81 o 0 9 -10 1953.54 1937.91 19.53 o -5 10 -10 1707.76 1618.19 17.52 o -4 10 -10 180.63 182.96 10.67 o -3 10 -10 200.52 195.71 11.08 o -2 10 -10 76.22 82.34 10.72 o 0 1 -9 154.52 158.30 2.77 o 0 2 -9 4508.01 4575.79 44.76 o -1 3 -9 335.66 331.34 4.12 o 0 3 -9 51.43 52.84 3.17 o -1 4 -9 130.37 125.33 3.85 o 0 4 -9 2149.81 2110.29 20.41 o -2 5 -9 48.40 42.65 4.05 o -1 5 -9 30.88 34.93 4.14 o 0 5 -9 343.62 339.76 6.16 o -2 6 -9 1245.79 1258.80 12.73 o -1 6 -9 164.22 157.48 5.81 o -3 7 -9 245.13 245.22 7.06 o -2 7 -9 79.06 77.52 6.37 o -1 7 -9 24.54 18.09 6.10 o 0 7 -9 28.72 49.24 7.34 o -3 8 -9 48.81 50.23 7.30 o -2 8 -9 540.41 541.09 10.18 o 0 8 -9 341.51 385.98 10.80 o -3 9 -9 45.26 59.39 8.33 o -2 9 -9 211.81 227.52 10.21 o -1 9 -9 105.43 132.40 10.21 o 0 9 -9 83.05 83.01 10.22 o -4 10 -9 240.60 254.65 10.83 o -3 10 -9 49.81 45.71 10.07 o 0 0 -8 30325.40 31769.05 158.89 o 0 1 -8 962.81 950.99 9.30 o -1 2 -8 3929.60 3894.14 39.50 o 0 2 -8 4494.40 4707.52 43.36 o -1 3 -8 1153.67 1132.93 11.49 o 0 3 -8 2792.64 2778.59 28.25 o -2 4 -8 15321.99 15323.01 111.80 o -1 4 -8 506.05 477.74 5.42 o 0 4 -8 2427.23 2476.94 24.09 o -2 5 -8 287.64 287.08 4.87 o -1 5 -8 1900.31 1941.51 18.52 o 0 5 -8 836.94 832.95 8.26 o -3 6 -8 1747.78 1751.51 17.56 o -2 6 -8 1629.74 1621.05 16.21 o -1 6 -8 387.67 394.10 6.69 o 0 6 -8 6654.34 6947.84 68.94 o -3 7 -8 543.61 511.33 8.08 o -2 7 -8 985.05 990.52 9.93 o -1 7 -8 121.89 114.89 6.78 o 0 7 -8 102.22 124.23 7.66 o -4 8 -8 4909.55 4777.84 48.63 o -3 8 -8 126.23 117.70 7.36 o -2 8 -8 1025.37 1039.51 11.89 o -1 8 -8 885.68 948.27 12.14 o 0 8 -8 851.75 895.96 12.85 o -4 9 -8 71.98 57.87 8.16 o -3 9 -8 643.39 656.87 11.42 o -2 9 -8 391.13 381.45 10.92 o -1 9 -8 184.26 200.45 10.74 o 0 9 -8 331.31 324.15 12.00 o -5 10 -8 715.78 710.60 13.02 o -4 10 -8 725.10 704.02 12.92 o -3 10 -8 80.33 105.36 9.88 o -2 10 -8 2292.86 2348.23 22.13 o 0 1 -7 416.49 425.82 4.46 o 0 2 -7 233.50 236.21 2.99 o -1 3 -7 61.57 63.52 2.57 o 0 3 -7 137.84 137.54 3.22 o -1 4 -7 237.22 231.00 3.95 o 0 4 -7 130.19 132.19 3.87 o -2 5 -7 442.40 436.60 5.30 o -1 5 -7 68.85 64.49 3.87 o -2 6 -7 83.70 79.16 4.79 o -1 6 -7 36.02 32.14 4.76 o -2 7 -7 148.84 158.86 6.50 o -1 7 -7 194.61 195.22 7.21 o 0 7 -7 314.91 320.25 8.59 o -3 8 -7 69.50 80.16 6.83 o -2 8 -7 31.14 36.20 6.87 o 0 8 -7 39.65 37.86 8.41 o -4 9 -7 230.34 236.36 9.14 o -3 9 -7 80.27 80.44 8.39 o -2 9 -7 46.65 49.84 8.55 o 0 9 -7 132.61 133.21 10.37 o -4 10 -7 33.23 47.84 9.10 o -1 10 -7 59.06 53.18 10.49 o -5 11 -7 37.59 26.72 9.81 o 0 0 -6 2489.03 2986.27 28.36 o 0 1 -6 2330.74 2327.58 22.07 o -1 2 -6 2829.76 2609.90 25.89 o 0 2 -6 39567.95 43774.29 168.56 o -1 3 -6 1628.21 1600.40 16.01 o 0 3 -6 2089.23 2127.34 20.30 o -2 4 -6 334.08 287.47 3.97 o -1 4 -6 1372.24 1388.40 13.65 o 0 4 -6 18412.86 18956.31 127.70 o -2 5 -6 936.09 896.06 8.73 o -1 5 -6 1286.85 1269.49 12.37 o 0 5 -6 663.16 654.38 6.89 o -3 6 -6 1015.42 994.01 10.00 o -2 6 -6 11291.78 11032.19 109.11 o -1 6 -6 817.94 835.90 8.24 o 0 6 -6 28.89 30.29 5.22 o -3 7 -6 530.96 524.51 7.59 o -2 7 -6 752.90 730.29 8.52 o -1 7 -6 595.36 589.85 8.86 o 0 7 -6 368.02 380.27 8.86 o -3 8 -6 644.39 633.20 9.53 o -2 8 -6 5889.47 5627.35 56.76 o -1 8 -6 414.33 438.25 10.14 o 0 8 -6 4657.54 4624.58 45.94 o -4 9 -6 326.01 335.69 9.52 o -3 9 -6 385.51 399.66 10.14 o -2 9 -6 186.91 182.80 9.52 o -1 9 -6 338.57 372.67 11.40 o 0 9 -6 265.47 271.68 10.99 o -5 10 -6 240.87 258.25 10.51 o -4 10 -6 3685.13 3467.96 33.78 o -3 10 -6 428.27 428.26 11.98 o -1 10 -6 359.05 359.56 12.41 o -5 11 -6 156.45 132.64 11.27 o -4 11 -6 204.71 205.92 11.74 o 0 1 -5 343.01 340.17 3.34 o 0 2 -5 193.27 195.68 2.48 o -1 3 -5 349.55 349.17 3.35 o 0 3 -5 190.87 200.08 3.12 o -1 4 -5 204.24 203.42 3.59 o 0 4 -5 116.92 119.05 3.58 o -2 5 -5 218.15 198.33 4.08 o -1 5 -5 85.98 89.47 3.77 o 0 5 -5 313.47 320.80 5.39 o -2 6 -5 66.61 74.73 4.40 o -1 6 -5 145.62 152.72 5.21 o -3 7 -5 212.78 209.31 6.13 o -2 7 -5 174.23 158.60 6.19 o -1 7 -5 83.47 90.20 6.28 o 0 7 -5 113.42 123.36 7.36 o -3 8 -5 54.48 58.28 6.60 o -2 8 -5 33.78 21.13 6.52 o -4 9 -5 72.70 64.89 8.00 o -3 9 -5 92.09 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