#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017690.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_2017690_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; [VO(SeO~3~)(H~2~O)~2~]·0.5H~2~O ; _journal_coeditor_code SQ3246 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i61 _journal_page_last i63 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.443 _cell_angle_gamma 90.000 _cell_length_a 18.7819 _cell_length_b 6.2881 _cell_length_c 10.5581 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file sq3246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH510 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.38 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 19339.24 19385.03 584.62 o 6 0 0 50731.35 48520.93 1217.71 o 8 0 0 10176.18 11603.70 292.81 o 10 0 0 2848.86 2744.88 171.44 o 12 0 0 33087.76 33019.18 804.64 o 14 0 0 8853.92 9539.09 376.29 o 16 0 0 10562.24 10633.80 434.26 o 18 0 0 30303.36 32925.36 2404.38 o 20 0 0 7263.73 7009.99 686.59 o 1 1 0 171.24 121.02 25.24 o 3 1 0 1489.65 1474.34 30.86 o 5 1 0 9426.23 8969.80 169.16 o 7 1 0 3877.28 3749.44 80.16 o 9 1 0 271.02 260.46 16.45 o 11 1 0 1610.49 1516.65 47.46 o 13 1 0 12.45 13.14 25.20 o 15 1 0 520.75 500.11 47.40 o 17 1 0 332.17 317.04 47.10 o 19 1 0 502.98 316.88 121.84 o 21 1 0 1012.60 1064.71 228.67 o 0 2 0 144688.75 144434.20 3597.57 o 2 2 0 29871.43 30151.57 572.25 o 4 2 0 231.48 765.17 100.70 o 6 2 0 5192.12 4437.46 153.81 o 8 2 0 2035.73 2115.29 99.46 o 10 2 0 9999.16 10323.40 173.67 o 12 2 0 26000.45 27316.68 529.53 o 14 2 0 1176.51 1239.21 55.95 o 16 2 0 4285.46 4101.42 131.32 o 18 2 0 19998.34 21724.75 786.54 o 20 2 0 3573.93 3352.05 188.54 o 1 3 0 15587.45 16194.60 248.12 o 3 3 0 781.90 843.28 34.70 o 5 3 0 19051.88 19106.52 309.45 o 7 3 0 61045.79 63917.53 913.87 o 9 3 0 378.28 388.83 35.85 o 11 3 0 11395.99 11451.78 181.03 o 13 3 0 7990.37 8514.57 193.45 o 15 3 0 129.49 98.25 31.57 o 17 3 0 266.41 205.60 77.81 o 19 3 0 1328.47 1328.65 153.97 o 0 4 0 29931.20 30427.97 628.38 o 2 4 0 2127.30 2126.42 59.20 o 4 4 0 3.69 -25.05 25.05 o 6 4 0 5757.96 5624.76 121.25 o 8 4 0 943.84 913.22 64.46 o 10 4 0 7365.36 7455.02 151.10 o 12 4 0 8945.93 9224.93 241.82 o 14 4 0 3508.02 3289.48 228.53 o 16 4 0 1060.90 918.67 90.99 o 18 4 0 7087.78 6638.50 407.16 o 1 5 0 8.47 39.71 32.33 o 3 5 0 5819.68 5900.20 114.32 o 5 5 0 22189.86 23241.47 370.24 o 7 5 0 19618.00 20011.25 361.30 o 9 5 0 584.63 545.25 61.60 o 11 5 0 8768.00 8593.50 293.31 o 13 5 0 5765.69 5533.28 315.33 o 15 5 0 2919.00 2764.49 177.64 o 17 5 0 544.90 513.32 111.46 o 0 6 0 13.22 94.61 77.02 o 2 6 0 30.11 150.49 55.18 o 4 6 0 12.58 5.66 43.60 o 6 6 0 6.15 10.26 49.80 o 8 6 0 1923.81 1965.20 192.14 o 10 6 0 3693.03 3515.83 201.89 o 12 6 0 2172.70 1962.31 148.61 o 14 6 0 206.53 67.69 147.75 o 1 7 0 589.73 423.86 131.83 o 3 7 0 2925.11 2821.76 222.15 o 5 7 0 14571.13 14286.26 647.72 o 7 7 0 21024.71 22050.00 866.20 o 9 7 0 12.45 84.25 134.66 o 11 7 0 8091.68 8207.80 467.95 o 0 8 0 368.00 527.96 171.48 o 2 8 0 451.96 644.61 149.50 o 4 8 0 6.23 -21.71 203.94 o -21 1 1 5334.64 5080.37 258.22 o -19 1 1 7340.31 7244.22 426.18 o -17 1 1 4104.49 3913.64 200.41 o -15 1 1 6371.88 6717.59 202.89 o -13 1 1 1109.63 1019.10 33.95 o -11 1 1 894.46 1040.74 51.80 o -9 1 1 67964.05 70135.93 975.68 o -7 1 1 57585.83 56260.26 1072.75 o -5 1 1 25523.72 27007.23 507.11 o -3 1 1 15140.77 15358.35 273.42 o -1 1 1 2472.19 1686.51 56.33 o 1 1 1 1490.91 1313.78 31.48 o 3 1 1 36273.55 34351.04 664.38 o 5 1 1 80199.12 78285.66 1335.05 o 7 1 1 11161.32 11296.04 215.57 o 9 1 1 52973.74 52105.41 870.75 o 11 1 1 44200.66 45580.03 673.75 o 13 1 1 8924.05 8791.64 234.73 o 15 1 1 624.07 529.76 61.68 o 17 1 1 552.64 342.24 103.98 o 19 1 1 327.87 339.21 91.36 o -20 2 1 3388.69 3540.94 211.94 o -18 2 1 1000.21 1009.12 141.53 o -16 2 1 973.03 971.20 60.28 o -14 2 1 2111.82 1977.52 65.24 o -12 2 1 1354.19 1386.27 45.19 o -10 2 1 241.28 265.23 30.62 o -8 2 1 922.62 920.44 53.74 o -6 2 1 4200.81 4620.67 83.20 o -4 2 1 19601.81 20082.81 337.50 o -2 2 1 41202.27 39378.79 697.96 o 0 2 1 8414.12 8364.13 140.10 o 2 2 1 156.52 59.56 18.66 o 4 2 1 5147.54 4650.69 107.95 o 6 2 1 627.61 704.38 34.26 o 8 2 1 1064.35 1067.62 47.84 o 10 2 1 113.73 108.17 46.95 o 12 2 1 671.66 720.94 60.36 o 14 2 1 107.73 92.79 32.87 o 16 2 1 8170.33 8745.00 244.80 o 18 2 1 6269.80 6346.96 308.90 o 20 2 1 346.25 285.61 137.54 o -21 3 1 3091.79 3062.18 214.10 o -19 3 1 6431.98 5840.10 366.99 o -17 3 1 2372.25 2325.92 148.38 o -15 3 1 2223.53 2274.18 76.97 o -13 3 1 2013.34 1910.14 92.89 o -11 3 1 1110.23 1045.95 53.56 o -9 3 1 28889.70 29441.44 396.98 o -7 3 1 49075.86 50736.00 713.79 o -5 3 1 15522.66 15543.52 300.58 o -3 3 1 20955.53 21588.22 407.03 o -1 3 1 6796.79 7322.30 116.76 o 1 3 1 883.16 875.52 27.94 o 3 3 1 11850.12 12542.66 220.38 o 5 3 1 34070.62 34259.88 435.97 o 7 3 1 2097.74 2075.34 93.01 o 9 3 1 27030.93 27988.95 391.89 o 11 3 1 14813.65 15091.57 301.01 o 13 3 1 2505.90 2523.06 94.13 o 15 3 1 119.36 150.21 52.06 o 17 3 1 2160.41 2145.25 146.52 o 19 3 1 313.97 334.54 95.59 o -18 4 1 3522.55 3368.07 190.82 o -16 4 1 2742.40 2700.88 142.92 o -14 4 1 14923.25 15139.25 419.18 o -12 4 1 7429.36 7813.35 187.18 o -10 4 1 492.19 465.67 46.29 o -8 4 1 1.95 -23.87 29.31 o -6 4 1 9.25 2.18 27.35 o -4 4 1 8473.96 8429.42 119.54 o -2 4 1 63020.70 63543.26 738.62 o 0 4 1 30760.86 30946.00 458.65 o 2 4 1 2949.30 2817.94 64.27 o 4 4 1 16989.47 16316.87 229.99 o 6 4 1 2728.09 2685.70 69.82 o 8 4 1 297.27 281.25 24.90 o 10 4 1 5352.25 5438.13 147.41 o 12 4 1 2584.93 2652.53 115.37 o 14 4 1 2109.51 1782.26 165.61 o 16 4 1 22575.39 23162.11 989.41 o 18 4 1 7580.74 7130.59 396.18 o -17 5 1 1851.41 1732.95 153.57 o -15 5 1 1146.78 938.30 108.31 o -13 5 1 394.82 146.24 84.47 o -11 5 1 192.21 93.90 63.52 o -9 5 1 2816.80 2678.94 88.68 o -7 5 1 7775.65 8080.59 150.45 o -5 5 1 3475.52 3532.23 90.52 o -3 5 1 1664.95 1671.29 60.50 o -1 5 1 4211.46 4262.70 94.55 o 1 5 1 1584.51 1627.30 54.34 o 3 5 1 2870.31 2745.47 72.16 o 5 5 1 2547.08 2445.76 64.76 o 7 5 1 257.26 246.04 48.44 o 9 5 1 3456.56 3334.04 116.95 o 11 5 1 1740.24 1499.12 93.24 o 13 5 1 1375.92 1352.33 115.29 o 15 5 1 475.18 505.83 108.14 o -14 6 1 18759.60 19698.71 934.35 o -12 6 1 11329.64 11312.95 533.70 o -10 6 1 430.92 360.24 122.24 o -8 6 1 3.99 127.85 68.66 o -6 6 1 74.04 -50.34 50.34 o -4 6 1 2175.56 2113.65 99.59 o -2 6 1 39200.79 39792.18 877.32 o 0 6 1 19313.01 19985.78 477.90 o 2 6 1 1446.28 1422.80 77.04 o 4 6 1 16610.32 16345.55 373.38 o 6 6 1 5709.80 5502.94 192.66 o 8 6 1 1343.97 1331.40 114.98 o 10 6 1 8430.08 8455.45 414.62 o 12 6 1 2399.57 2256.56 175.04 o -11 7 1 205.38 398.46 129.56 o -9 7 1 754.44 549.60 140.94 o -7 7 1 1166.98 1258.60 128.66 o -5 7 1 622.94 612.00 108.44 o -3 7 1 793.56 719.92 107.25 o -1 7 1 281.14 117.69 131.66 o 1 7 1 1746.09 1584.34 258.53 o 3 7 1 0.64 -132.25 132.25 o 5 7 1 599.17 553.97 106.52 o 7 7 1 2.03 -42.38 86.05 o 9 7 1 565.47 395.97 118.57 o -4 8 1 2385.04 2547.98 247.02 o -2 8 1 12340.65 12145.76 827.48 o 0 8 1 6326.10 5802.02 497.51 o 2 8 1 489.36 544.73 357.30 o -22 0 2 3840.51 4030.82 391.38 o -20 0 2 6714.09 5770.46 471.04 o -18 0 2 8164.09 8345.08 327.49 o -16 0 2 28552.13 31694.90 745.75 o -14 0 2 40079.73 43111.17 1020.65 o -12 0 2 1428.42 1558.39 93.27 o -10 0 2 7348.39 7544.04 149.92 o -8 0 2 16895.43 17936.15 382.80 o -6 0 2 15527.38 14712.53 322.82 o -4 0 2 118885.25 118748.92 2553.15 o 0 0 2 8012.19 7374.00 174.33 o 2 0 2 94771.91 88838.76 2750.90 o 4 0 2 25196.34 23956.93 640.06 o 6 0 2 10689.42 11627.49 327.82 o 8 0 2 464.33 419.51 42.73 o 10 0 2 8786.97 9022.21 387.29 o 12 0 2 3386.18 3819.80 170.74 o 14 0 2 56906.18 62173.63 1947.88 o 16 0 2 39223.08 41642.57 2072.19 o 18 0 2 190.93 100.27 194.40 o 20 0 2 4970.85 5203.17 527.31 o -23 1 2 485.53 432.34 147.91 o -21 1 2 1758.03 1547.33 121.13 o -19 1 2 428.64 333.18 89.46 o -17 1 2 1528.47 1439.27 65.89 o -15 1 2 688.41 703.59 37.28 o -13 1 2 10.98 10.31 21.72 o -11 1 2 114.95 127.50 18.85 o -9 1 2 8627.26 9293.07 159.97 o -7 1 2 5255.03 5840.72 101.83 o -5 1 2 1551.50 1560.05 32.64 o -3 1 2 9224.72 9157.41 167.61 o -1 1 2 43.20 41.41 6.88 o 1 1 2 3750.87 3346.80 89.89 o 3 1 2 7.57 -9.92 9.92 o 5 1 2 575.51 625.67 28.36 o 7 1 2 7035.24 6927.95 109.52 o 9 1 2 1895.60 1948.98 43.56 o 11 1 2 485.55 471.31 37.75 o 13 1 2 377.13 402.41 77.43 o 15 1 2 43.74 96.43 50.73 o 17 1 2 90.79 56.42 71.15 o 19 1 2 339.33 290.68 101.36 o -22 2 2 3465.34 3411.35 227.54 o -20 2 2 1916.57 1974.54 146.05 o -18 2 2 4380.11 4073.44 177.61 o -16 2 2 20493.52 21233.02 531.48 o -14 2 2 22894.05 23330.99 432.75 o -12 2 2 958.44 1077.33 62.22 o -10 2 2 6709.63 6651.08 97.80 o -8 2 2 13124.55 14257.42 231.92 o -6 2 2 20194.16 20776.36 336.85 o -4 2 2 13838.46 12785.82 223.02 o -2 2 2 58181.69 57906.89 1029.03 o 0 2 2 476.55 303.99 16.23 o 2 2 2 17397.48 16367.88 315.19 o 4 2 2 68746.66 70811.74 1112.13 o 6 2 2 231.60 284.42 26.45 o 8 2 2 823.62 860.63 38.09 o 10 2 2 194.68 272.08 30.91 o 12 2 2 1488.12 1387.52 76.66 o 14 2 2 26903.13 28341.95 695.89 o 16 2 2 16851.51 17189.44 727.08 o 18 2 2 262.04 375.97 129.23 o -21 3 2 6048.83 5778.07 451.80 o -19 3 2 44.16 -33.59 69.50 o -17 3 2 14.64 -10.32 49.93 o -15 3 2 62.09 25.82 35.76 o -13 3 2 63.00 69.50 32.01 o -11 3 2 20431.39 21274.71 306.22 o -9 3 2 29273.38 29816.48 437.91 o -7 3 2 6652.82 6939.62 103.39 o -5 3 2 9538.56 9800.32 174.42 o -3 3 2 3815.07 3568.26 69.10 o -1 3 2 373.01 400.16 33.08 o 1 3 2 2738.08 2758.00 54.35 o 3 3 2 22611.08 22782.40 300.24 o 5 3 2 1833.79 1970.45 51.28 o 7 3 2 26788.11 27167.37 428.50 o 9 3 2 34498.79 35092.00 532.46 o 11 3 2 824.64 852.09 51.95 o 13 3 2 2677.98 2643.84 97.74 o 15 3 2 543.88 556.68 104.34 o 17 3 2 622.92 436.53 107.67 o -20 4 2 69.40 136.41 93.88 o -18 4 2 9155.03 8430.78 390.05 o -16 4 2 4976.85 5210.75 215.24 o -14 4 2 3323.77 3316.85 110.05 o -12 4 2 14.44 30.67 37.34 o -10 4 2 956.30 877.66 45.95 o -8 4 2 1147.65 1187.16 49.82 o -6 4 2 4262.53 4348.45 80.70 o -4 4 2 12561.37 12673.56 190.45 o -2 4 2 7272.61 7801.55 140.50 o 0 4 2 284.58 409.70 49.28 o 2 4 2 17086.49 16661.89 231.08 o 4 4 2 24019.34 24441.39 314.12 o 6 4 2 3127.81 3233.15 72.40 o 8 4 2 17.36 61.76 53.99 o 10 4 2 79.09 109.21 47.71 o 12 4 2 329.75 326.57 60.87 o 14 4 2 4747.97 4207.95 223.25 o 16 4 2 6998.74 6616.74 374.17 o -17 5 2 323.82 243.71 84.14 o -15 5 2 177.12 198.37 115.54 o -13 5 2 858.85 609.55 70.52 o -11 5 2 16083.94 16046.49 461.75 o -9 5 2 28403.43 29820.54 628.58 o -7 5 2 5001.56 4683.18 108.39 o -5 5 2 2347.11 2207.70 62.07 o -3 5 2 19748.89 19622.74 339.14 o -1 5 2 4600.24 4471.72 104.73 o 1 5 2 5811.31 6064.17 119.40 o 3 5 2 1657.11 1681.84 58.97 o 5 5 2 2568.86 2656.11 76.18 o 7 5 2 11136.98 10977.31 264.46 o 9 5 2 19430.54 20271.41 553.10 o 11 5 2 10996.43 10253.74 485.68 o 13 5 2 295.35 265.68 82.64 o 15 5 2 911.29 904.50 132.35 o -16 6 2 190.46 283.99 127.74 o -14 6 2 978.54 1077.27 117.92 o -12 6 2 1909.79 1961.78 192.14 o -10 6 2 13.95 -60.26 60.26 o -8 6 2 939.29 856.54 73.71 o -6 6 2 633.29 700.11 75.04 o -4 6 2 498.79 388.75 58.60 o -2 6 2 69.67 114.83 45.91 o 0 6 2 2.99 -20.39 54.47 o 2 6 2 189.01 139.57 48.36 o 4 6 2 6071.45 6115.16 206.56 o 6 6 2 2126.19 2145.59 98.74 o 8 6 2 527.32 512.71 107.63 o 10 6 2 351.98 399.80 119.19 o 12 6 2 20.73 -7.31 90.01 o -11 7 2 17359.78 17933.85 874.76 o -9 7 2 17322.72 18024.83 781.42 o -7 7 2 1776.67 1688.08 139.30 o -5 7 2 7303.62 7226.67 418.49 o -3 7 2 9743.62 10508.08 642.10 o -1 7 2 2352.84 2262.16 170.44 o 1 7 2 3221.95 3167.58 253.09 o 3 7 2 6440.82 5838.61 392.16 o 5 7 2 1857.40 1851.23 135.59 o 7 7 2 8658.64 9357.89 425.04 o 9 7 2 19902.82 19226.05 1209.90 o -4 8 2 768.68 464.42 192.51 o -2 8 2 1838.83 1671.24 219.73 o 0 8 2 1.87 -42.44 153.70 o -23 1 3 17029.88 17317.64 941.70 o -21 1 3 389.92 355.82 104.63 o -19 1 3 655.27 659.71 78.24 o -17 1 3 803.72 916.29 87.03 o -15 1 3 2985.19 3074.79 80.97 o -13 1 3 29805.39 30574.54 504.63 o -11 1 3 61676.43 61961.88 919.88 o -9 1 3 7462.08 7232.43 99.84 o -7 1 3 1206.31 1072.70 26.63 o -5 1 3 64820.11 62544.32 922.60 o -3 1 3 21054.35 20855.42 278.17 o -1 1 3 19160.10 18080.19 228.89 o 1 1 3 3578.39 3690.37 62.85 o 3 1 3 733.34 1019.37 41.29 o 5 1 3 24294.84 23798.62 519.08 o 7 1 3 53797.59 54108.18 857.74 o 9 1 3 22431.32 22359.68 381.61 o 11 1 3 414.62 463.25 78.74 o 13 1 3 14023.81 14650.88 402.01 o 15 1 3 1759.35 1727.37 106.08 o 17 1 3 2162.22 2167.10 147.14 o -22 2 3 1354.96 1133.75 178.46 o -20 2 3 1291.07 1314.24 105.01 o -18 2 3 8142.73 8552.65 273.32 o -16 2 3 4714.46 4694.05 121.39 o -14 2 3 404.67 364.30 42.16 o -12 2 3 5252.68 5194.82 94.80 o -10 2 3 3905.12 3813.62 63.49 o -8 2 3 4751.82 4993.21 88.73 o -6 2 3 1974.15 2041.80 55.58 o -4 2 3 2554.56 2392.48 47.28 o -2 2 3 161.66 136.51 14.16 o 0 2 3 368.66 235.59 15.19 o 2 2 3 5654.52 5252.48 78.32 o 4 2 3 1550.44 1618.89 44.71 o 6 2 3 435.95 415.43 25.03 o 8 2 3 1459.09 1444.04 57.87 o 10 2 3 2108.34 1985.53 58.26 o 12 2 3 4420.99 4315.65 117.89 o 14 2 3 7439.19 7201.19 227.05 o 16 2 3 290.51 208.37 83.66 o 18 2 3 1545.01 1251.71 184.34 o -21 3 3 1956.34 1745.52 151.14 o -19 3 3 3.32 76.35 76.18 o -17 3 3 758.99 665.55 68.44 o -15 3 3 1777.40 1801.67 68.04 o -13 3 3 11754.43 12047.66 253.95 o -11 3 3 25445.76 25701.14 401.59 o -9 3 3 1678.14 1708.47 121.14 o -7 3 3 8082.15 8049.23 142.41 o -5 3 3 37392.55 37912.98 544.53 o -3 3 3 5628.84 5878.80 92.34 o -1 3 3 2313.38 2430.89 57.79 o 1 3 3 904.51 880.94 36.70 o 3 3 3 1397.53 1350.57 33.74 o 5 3 3 9939.53 9889.00 139.30 o 7 3 3 35014.75 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