#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220018.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_2220018_Fobs loop_ _publ_author_name 'Sch\"affer, Susan J. Cline' 'Berg, Rolf W.' _publ_section_title ; catena-Poly[tetrasodium [[cis-dioxido-trans-bis(sulfato-\kO)molybdate(VI)]-\m-sulfato-\k^2^O:O']] ; _journal_coeditor_code WM2186 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i73 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4739 _cell_length_b 9.2892 _cell_length_c 15.1046 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7575 _[local]_cod_data_source_file wm2186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s13aasx in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 224.30 _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+1/2' '-x, y+1/2, -z+1/2' '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 7280.07 7170.86 189.74 o 4 0 0 1958.32 1703.21 53.18 o 6 0 0 7043.42 7025.35 195.09 o 8 0 0 371.85 343.89 37.44 o 10 0 0 1463.78 1463.75 64.37 o 1 1 0 10733.46 11268.04 147.47 o 2 1 0 29180.94 30870.26 453.95 o 3 1 0 8450.37 7956.03 120.27 o 4 1 0 137.87 172.92 8.06 o 5 1 0 15149.96 15206.86 251.67 o 6 1 0 633.07 616.43 18.64 o 7 1 0 435.96 395.29 16.60 o 8 1 0 4430.81 4285.93 80.50 o 9 1 0 254.27 236.40 18.93 o 10 1 0 4797.70 4726.49 103.85 o 11 1 0 28.60 29.58 20.34 o 0 2 0 5.78 7.80 2.62 o 1 2 0 9110.74 9575.90 112.18 o 2 2 0 3741.71 3863.11 55.29 o 3 2 0 172.60 149.49 6.92 o 4 2 0 637.56 592.70 14.51 o 5 2 0 9143.32 8852.13 136.55 o 6 2 0 304.11 294.02 13.02 o 7 2 0 12302.66 12497.27 232.94 o 8 2 0 302.39 335.83 19.64 o 9 2 0 2000.52 2029.78 56.30 o 10 2 0 1397.68 1465.13 46.10 o 11 2 0 1089.37 1119.38 44.46 o 1 3 0 2987.68 2747.78 38.01 o 2 3 0 177.59 110.22 4.55 o 3 3 0 2751.26 3022.67 48.58 o 4 3 0 11468.23 11401.99 169.93 o 5 3 0 6808.18 6821.65 105.46 o 6 3 0 6812.82 6563.93 103.18 o 7 3 0 940.80 910.21 39.36 o 8 3 0 466.99 496.98 23.94 o 9 3 0 263.65 309.12 21.78 o 10 3 0 3657.41 3694.67 84.74 o 0 4 0 1691.39 2443.18 83.29 o 1 4 0 170.38 204.98 6.92 o 2 4 0 1840.21 1716.25 25.51 o 3 4 0 6677.96 7156.48 102.97 o 4 4 0 8970.94 9301.89 125.62 o 5 4 0 0.80 7.28 5.83 o 6 4 0 562.92 541.32 17.14 o 7 4 0 1560.97 1573.66 42.28 o 8 4 0 7900.85 7761.08 153.54 o 9 4 0 1086.13 1145.68 77.49 o 10 4 0 617.95 644.38 30.81 o 1 5 0 14286.85 14764.41 190.78 o 2 5 0 1042.61 935.32 17.44 o 3 5 0 18176.75 18958.27 288.37 o 4 5 0 55.72 59.11 7.28 o 5 5 0 4652.95 4825.19 91.10 o 6 5 0 1930.04 1849.11 36.89 o 7 5 0 7.28 23.48 11.63 o 8 5 0 11.66 14.51 12.14 o 9 5 0 250.15 235.65 20.89 o 10 5 0 1461.09 1451.53 54.83 o 0 6 0 6292.96 6231.17 119.35 o 1 6 0 3421.37 3426.62 49.29 o 2 6 0 4329.79 4112.88 69.12 o 3 6 0 1844.09 1812.93 34.27 o 4 6 0 417.87 416.91 13.56 o 5 6 0 11951.68 12359.84 181.12 o 6 6 0 2242.62 2206.70 51.85 o 7 6 0 543.02 565.01 24.71 o 8 6 0 102.94 105.49 16.03 o 9 6 0 3176.78 3018.26 84.13 o 1 7 0 1405.71 1399.04 25.21 o 2 7 0 288.36 277.77 10.66 o 3 7 0 252.15 232.88 10.85 o 4 7 0 3045.61 2996.82 120.57 o 5 7 0 242.33 245.87 18.11 o 6 7 0 713.22 726.34 25.74 o 7 7 0 2.35 -1.45 11.06 o 8 7 0 5021.11 5007.89 94.64 o 9 7 0 2125.33 1997.20 65.28 o 0 8 0 9384.08 9430.32 197.79 o 1 8 0 532.51 514.10 15.15 o 2 8 0 4348.83 4282.54 68.30 o 3 8 0 2924.14 2980.10 54.62 o 4 8 0 720.74 718.27 28.54 o 5 8 0 1790.79 1776.89 57.39 o 6 8 0 28.18 24.01 14.33 o 7 8 0 2982.42 2884.34 72.81 o 8 8 0 1006.06 1008.72 50.62 o 1 9 0 2603.03 2653.14 72.21 o 2 9 0 55.66 70.27 10.78 o 3 9 0 4509.96 4346.74 94.29 o 4 9 0 659.60 646.94 29.14 o 5 9 0 4168.58 4045.11 139.21 o 6 9 0 1147.71 1144.77 41.74 o 7 9 0 418.00 423.88 35.85 o 0 10 0 4929.34 4851.71 122.73 o 1 10 0 109.03 124.11 15.38 o 2 10 0 5020.93 4965.27 148.85 o 3 10 0 1177.89 1193.25 48.47 o 4 10 0 694.65 688.26 32.04 o 5 10 0 809.93 858.10 37.71 o 6 10 0 1385.25 1522.21 53.31 o 1 11 0 133.19 151.37 19.99 o 2 11 0 4308.36 4394.17 110.41 o 3 11 0 5.07 -10.96 20.13 o 4 11 0 593.32 623.12 44.27 o 0 12 0 2613.79 2917.70 143.29 o 1 12 0 86.13 99.78 22.51 o 2 12 0 72.05 90.94 22.35 o 1 0 1 107.76 114.25 3.09 o 2 0 1 4463.83 4631.80 70.51 o 3 0 1 7850.45 7777.66 145.00 o 4 0 1 33.40 38.82 5.00 o 5 0 1 16258.03 17246.73 275.13 o 6 0 1 1771.37 1613.86 46.23 o 7 0 1 31.87 43.48 7.85 o 8 0 1 14586.29 14508.74 260.15 o 9 0 1 4091.75 3915.74 84.20 o 10 0 1 1612.30 1624.64 48.21 o 11 0 1 2804.48 2856.45 73.59 o -11 1 1 787.37 847.97 53.98 o -10 1 1 25.10 33.54 16.30 o -9 1 1 908.38 892.23 31.93 o -8 1 1 164.96 176.48 13.81 o -7 1 1 5924.79 5915.53 96.15 o -6 1 1 10879.04 10904.39 202.88 o -5 1 1 1488.85 1413.06 30.76 o -4 1 1 122.86 164.21 7.43 o -3 1 1 3754.10 3744.80 58.32 o -2 1 1 9579.17 10050.73 166.20 o -1 1 1 3141.59 3302.54 44.27 o 0 1 1 8001.81 8295.36 99.32 o 1 1 1 3047.29 3250.62 49.27 o 2 1 1 9553.64 10053.04 149.94 o 3 1 1 3605.34 3636.76 63.85 o 4 1 1 158.12 212.84 10.77 o 5 1 1 1524.69 1454.01 42.18 o 6 1 1 10974.16 11071.01 224.29 o 7 1 1 5863.63 5908.74 117.11 o 8 1 1 132.47 136.80 13.17 o 9 1 1 781.19 814.87 45.26 o 10 1 1 36.03 32.67 15.99 o 11 1 1 816.26 832.31 37.96 o -11 2 1 636.56 684.28 52.93 o -10 2 1 659.42 683.50 31.81 o -9 2 1 676.75 701.96 29.31 o -8 2 1 107.46 113.68 13.83 o -7 2 1 3188.22 3193.34 68.71 o -6 2 1 109.08 132.29 11.39 o -5 2 1 5341.81 5370.92 94.17 o -4 2 1 14433.31 14832.49 236.63 o -3 2 1 8056.39 7884.97 113.02 o -2 2 1 14090.39 14878.06 173.35 o -1 2 1 14959.02 15854.12 180.36 o 0 2 1 2375.27 2540.66 35.97 o 1 2 1 15031.54 15593.01 263.49 o 2 2 1 13966.22 14829.11 268.10 o 3 2 1 8203.98 8276.10 120.23 o 4 2 1 13858.03 14546.78 215.86 o 5 2 1 5485.38 5606.36 96.62 o 6 2 1 134.91 123.65 9.46 o 7 2 1 3233.73 3125.31 69.22 o 8 2 1 112.21 115.46 14.34 o 9 2 1 664.76 664.24 26.28 o 10 2 1 690.00 675.82 37.40 o 11 2 1 635.84 669.83 40.46 o -10 3 1 311.82 303.28 24.61 o -9 3 1 1443.08 1533.47 44.61 o -8 3 1 1369.13 1325.63 39.01 o -7 3 1 5233.36 5286.05 105.38 o -6 3 1 1518.11 1530.70 30.98 o -5 3 1 18.71 20.66 5.29 o -4 3 1 10152.63 10316.68 155.72 o -3 3 1 5366.70 5894.06 74.16 o -2 3 1 9732.12 9464.70 105.07 o -1 3 1 23778.59 25331.95 322.94 o 0 3 1 907.40 833.47 13.97 o 1 3 1 24041.23 25597.20 295.27 o 2 3 1 9468.30 9274.04 142.90 o 3 3 1 5298.71 5666.54 98.18 o 4 3 1 10273.65 10544.90 160.23 o 5 3 1 18.91 17.91 4.64 o 6 3 1 1583.73 1610.86 47.87 o 7 3 1 5197.21 5125.78 105.71 o 8 3 1 1365.38 1285.13 38.92 o 9 3 1 1361.51 1334.17 43.30 o 10 3 1 305.76 299.63 27.66 o -10 4 1 1412.07 1387.72 66.44 o -9 4 1 1537.00 1560.02 36.70 o -8 4 1 3464.54 3503.21 60.89 o -7 4 1 777.22 765.20 20.18 o -6 4 1 78.11 87.36 8.60 o -5 4 1 1686.05 1707.40 30.56 o -4 4 1 6573.69 6659.57 85.17 o -3 4 1 699.86 676.89 13.59 o -2 4 1 11380.77 12428.92 161.00 o -1 4 1 7431.21 7985.02 104.49 o 0 4 1 2417.05 2387.53 37.64 o 1 4 1 7543.69 8013.64 104.74 o 2 4 1 11529.10 12524.59 156.59 o 3 4 1 819.50 795.04 19.73 o 4 4 1 6652.40 6529.17 104.15 o 5 4 1 1588.22 1600.55 35.33 o 6 4 1 101.20 111.43 10.16 o 7 4 1 769.76 730.94 32.08 o 8 4 1 3357.86 3358.54 90.75 o 9 4 1 1493.35 1594.13 55.62 o 10 4 1 1297.68 1238.33 53.70 o -10 5 1 302.50 285.89 27.81 o -9 5 1 4600.33 4600.06 126.41 o -8 5 1 2695.06 2570.49 60.91 o -7 5 1 552.01 567.54 20.56 o -6 5 1 6807.86 7022.74 106.60 o -5 5 1 2619.97 2583.03 46.79 o -4 5 1 2267.36 2349.02 41.50 o -3 5 1 367.38 339.45 10.25 o -2 5 1 6589.52 6912.77 91.42 o -1 5 1 1459.33 1459.73 23.33 o 0 5 1 77.28 61.01 5.12 o 1 5 1 1424.18 1391.25 23.34 o 2 5 1 6560.46 6782.78 88.35 o 3 5 1 330.92 321.45 9.99 o 4 5 1 2208.11 2293.46 37.12 o 5 5 1 2738.60 2726.33 52.49 o 6 5 1 6658.40 6631.73 161.49 o 7 5 1 501.11 511.63 28.70 o 8 5 1 2738.32 2595.20 74.44 o 9 5 1 4571.54 4647.26 167.73 o 10 5 1 290.28 309.96 26.07 o -9 6 1 282.81 225.51 29.01 o -8 6 1 1400.68 1392.98 38.54 o -7 6 1 2824.58 2779.51 58.21 o -6 6 1 3954.67 4089.87 74.30 o -5 6 1 1836.59 1856.90 39.21 o -4 6 1 3730.15 3561.17 62.36 o -3 6 1 8623.63 8509.65 117.04 o -2 6 1 1482.51 1451.26 26.54 o -1 6 1 1521.60 1482.22 24.45 o 0 6 1 2352.55 2347.51 40.57 o 1 6 1 1428.35 1373.76 24.37 o 2 6 1 1538.97 1502.21 41.93 o 3 6 1 8512.71 8628.39 195.63 o 4 6 1 3832.47 3897.18 59.68 o 5 6 1 1678.52 1682.60 31.89 o 6 6 1 3810.69 3852.40 68.32 o 7 6 1 2863.10 2875.98 65.00 o 8 6 1 1507.57 1462.04 42.24 o 9 6 1 304.75 255.14 25.90 o -9 7 1 356.02 329.81 30.37 o -8 7 1 931.00 923.91 36.69 o -7 7 1 1786.93 1727.69 54.49 o -6 7 1 447.26 458.67 24.75 o -5 7 1 9.74 26.02 11.47 o -4 7 1 3188.49 3165.65 71.20 o -3 7 1 857.58 830.13 23.19 o -2 7 1 6015.40 5904.69 89.99 o -1 7 1 1447.07 1454.04 25.94 o 0 7 1 5539.37 5634.08 83.21 o 1 7 1 1469.23 1495.14 26.42 o 2 7 1 5909.68 5891.24 86.37 o 3 7 1 807.59 808.42 20.66 o 4 7 1 3077.21 3171.94 74.00 o 5 7 1 11.73 38.47 10.06 o 6 7 1 451.47 506.89 21.35 o 7 7 1 1835.00 1798.21 43.63 o 8 7 1 930.73 933.19 34.96 o 9 7 1 355.05 377.22 27.29 o -8 8 1 1600.21 1618.29 92.06 o -7 8 1 601.55 577.70 36.98 o -6 8 1 965.13 944.38 37.03 o -5 8 1 2468.58 2519.01 62.28 o -4 8 1 4294.60 4144.49 185.06 o -3 8 1 2033.87 1955.84 60.95 o -2 8 1 538.26 525.90 17.12 o -1 8 1 3222.20 3052.70 59.56 o 0 8 1 0.52 6.51 6.54 o 1 8 1 3390.21 3388.54 63.25 o 2 8 1 614.73 570.10 19.51 o 3 8 1 2085.76 2016.46 59.52 o 4 8 1 4216.03 4234.97 171.80 o 5 8 1 2374.50 2428.47 62.20 o 6 8 1 965.52 1001.30 36.49 o 7 8 1 618.24 605.72 29.37 o 8 8 1 1611.73 1606.48 48.18 o -7 9 1 4065.02 3979.68 186.31 o -6 9 1 1336.72 1350.45 46.77 o -5 9 1 2889.08 2875.10 116.69 o -4 9 1 348.65 381.13 22.94 o -3 9 1 3984.82 3916.02 76.66 o -2 9 1 338.05 355.34 16.57 o -1 9 1 299.11 319.67 15.04 o 0 9 1 1619.84 1618.00 33.37 o 1 9 1 316.97 378.76 17.73 o 2 9 1 347.57 368.63 16.59 o 3 9 1 4089.29 3900.57 127.86 o 4 9 1 369.50 393.47 23.36 o 5 9 1 2813.11 2903.36 72.30 o 6 9 1 1375.26 1432.12 46.32 o 7 9 1 4017.49 4047.96 95.92 o -6 10 1 1648.03 1651.47 67.33 o -5 10 1 1610.19 1545.97 50.96 o -4 10 1 1504.49 1507.33 47.42 o -3 10 1 2459.50 2425.72 59.91 o -2 10 1 1349.22 1405.02 47.88 o -1 10 1 1472.88 1588.46 53.22 o 0 10 1 409.01 461.36 20.84 o 1 10 1 1406.56 1421.46 42.49 o 2 10 1 1385.54 1404.26 38.86 o 3 10 1 2506.29 2487.62 90.45 o 4 10 1 1405.51 1446.80 56.09 o 5 10 1 1611.24 1683.48 71.74 o 6 10 1 1680.23 1732.51 55.34 o -4 11 1 1037.80 1031.06 51.06 o -3 11 1 690.80 708.83 47.72 o -2 11 1 1460.15 1486.79 55.24 o -1 11 1 1895.10 1922.65 59.04 o 0 11 1 6535.56 6783.60 198.44 o 1 11 1 1909.22 1911.89 48.97 o 2 11 1 1394.03 1428.82 46.98 o 3 11 1 659.34 649.75 39.17 o 4 11 1 1036.27 1130.59 65.25 o -2 12 1 1872.77 2018.38 61.23 o -1 12 1 3088.48 3287.85 89.64 o 0 12 1 1004.81 1230.99 64.34 o 1 12 1 3019.71 3200.13 81.95 o 2 12 1 1816.31 1909.17 84.44 o 0 0 2 9620.58 10313.87 205.45 o 1 0 2 22179.39 23540.30 319.56 o 2 0 2 7.90 22.58 3.17 o 3 0 2 14039.79 14571.26 217.37 o 4 0 2 4805.75 4574.69 72.36 o 5 0 2 156.70 145.45 9.00 o 6 0 2 59.98 51.81 7.09 o 7 0 2 480.95 504.38 17.13 o 8 0 2 683.51 671.46 23.47 o 9 0 2 2277.56 2223.95 55.45 o 10 0 2 348.46 359.45 25.36 o 11 0 2 1179.76 1202.46 46.03 o -11 1 2 3108.04 3204.87 90.96 o -10 1 2 571.30 627.25 30.12 o -9 1 2 3222.32 3305.98 73.13 o -8 1 2 441.88 444.77 19.63 o -7 1 2 1933.47 1880.34 40.01 o -6 1 2 8946.87 9192.09 143.37 o -5 1 2 3865.51 3754.07 60.48 o -4 1 2 4608.50 4557.44 72.31 o -3 1 2 463.53 482.36 12.05 o -2 1 2 2788.16 2830.08 36.98 o -1 1 2 10621.81 10938.47 150.32 o 0 1 2 669.78 594.59 10.35 o 1 1 2 10391.86 11012.98 132.97 o 2 1 2 2786.80 2767.31 55.67 o 3 1 2 536.48 557.22 13.81 o 4 1 2 4562.54 4575.21 79.76 o 5 1 2 3579.61 3543.96 66.43 o 6 1 2 8880.96 9437.89 173.68 o 7 1 2 1804.42 1725.45 40.54 o 8 1 2 490.23 517.86 21.06 o 9 1 2 3168.63 3151.54 89.59 o 10 1 2 589.43 604.70 29.89 o 11 1 2 3072.64 2994.67 89.21 o -10 2 2 3069.71 3180.43 74.32 o -9 2 2 4187.84 4151.91 88.02 o -8 2 2 579.64 638.40 23.63 o -7 2 2 121.25 141.89 14.22 o -6 2 2 4278.46 4238.35 77.33 o -5 2 2 2381.52 2350.28 41.97 o -4 2 2 2769.75 2918.94 49.80 o -3 2 2 4048.69 4672.46 61.49 o -2 2 2 9318.38 9895.63 115.45 o -1 2 2 19985.57 21097.02 266.58 o 0 2 2 14.71 14.37 2.06 o 1 2 2 19787.44 20877.82 313.49 o 2 2 2 9161.14 9760.17 160.51 o 3 2 2 4178.85 4832.03 147.47 o 4 2 2 2966.49 3112.34 60.66 o 5 2 2 2380.85 2378.48 51.05 o 6 2 2 4507.60 4470.94 188.75 o 7 2 2 111.61 129.63 13.70 o 8 2 2 543.68 584.45 25.98 o 9 2 2 4190.18 4052.61 122.59 o 10 2 2 3010.50 2932.82 99.58 o -10 3 2 596.27 581.86 28.66 o -9 3 2 2028.11 2095.53 48.76 o -8 3 2 204.99 218.42 13.69 o -7 3 2 3017.05 3058.17 48.90 o -6 3 2 5489.28 5460.82 87.60 o -5 3 2 826.65 785.23 16.00 o -4 3 2 3146.34 3228.91 41.77 o -3 3 2 1572.30 1654.24 25.08 o -2 3 2 7419.25 7811.44 91.09 o -1 3 2 13267.53 13377.39 172.54 o 0 3 2 93.12 85.08 4.00 o 1 3 2 13186.01 13533.99 221.57 o 2 3 2 7393.76 7732.52 128.53 o 3 3 2 1667.61 1677.90 38.96 o 4 3 2 2923.85 2883.29 60.66 o 5 3 2 776.18 768.98 22.42 o 6 3 2 5596.17 5501.64 109.13 o 7 3 2 2974.84 2920.19 66.74 o 8 3 2 171.11 219.24 20.99 o 9 3 2 2068.66 2197.22 66.69 o 10 3 2 584.28 626.85 44.98 o -10 4 2 109.00 127.42 18.79 o -9 4 2 1061.05 1074.78 36.38 o -8 4 2 495.96 551.85 18.97 o -7 4 2 2492.41 2568.66 42.95 o -6 4 2 1221.09 1257.34 26.15 o -5 4 2 2568.76 2610.42 40.36 o -4 4 2 11078.96 11539.97 143.34 o -3 4 2 1850.21 1893.45 27.97 o -2 4 2 2727.62 2831.71 37.88 o -1 4 2 2521.27 2310.83 40.92 o 0 4 2 520.85 442.95 9.85 o 1 4 2 2216.44 2054.39 28.67 o 2 4 2 2863.01 2949.49 50.66 o 3 4 2 1808.00 1795.73 33.76 o 4 4 2 11168.40 11455.50 176.91 o 5 4 2 2454.66 2383.98 45.07 o 6 4 2 1275.65 1258.31 40.95 o 7 4 2 2373.78 2290.71 57.21 o 8 4 2 469.92 524.70 30.03 o 9 4 2 1010.46 1011.31 44.01 o 10 4 2 95.42 131.74 26.32 o -10 5 2 497.74 459.81 33.63 o -9 5 2 746.49 744.81 31.49 o -8 5 2 206.53 222.36 16.76 o -7 5 2 1478.45 1480.28 33.46 o -6 5 2 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