#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014773.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_2014773_Fobs loop_ _publ_author_name 'Chen, Li-Juan' 'Lu, Can-Zhong' 'Zhang, Quan-Zheng' 'Chen, Shu-Mei' _publ_section_title ; Poly[diaquahexakis(dimethyl sulfoxide-\kO)cerium [(\m~2~-hexacosaoxooctamolybdate)sodium]] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m269 _journal_page_last m271 _journal_volume 61 _journal_year 2005 _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 97.829 _cell_angle_gamma 90.000 _cell_length_a 22.7811 _cell_length_b 9.2121 _cell_length_c 22.8913 _exptl_crystal_F_000 3540.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file av1236Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 784.89 _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 2400.60 2565.22 60.32 o 6 0 0 124840.28 129059.95 3500.12 o 8 0 0 20991.20 22059.70 295.39 o 10 0 0 761.85 807.78 49.20 o 12 0 0 37199.62 39894.66 527.11 o 14 0 0 151624.19 155608.38 1703.73 o 16 0 0 78155.33 80798.73 1390.64 o 18 0 0 41.38 581.42 109.06 o 20 0 0 851.14 742.21 86.64 o 22 0 0 107336.02 105560.91 7148.31 o 24 0 0 53.07 405.51 136.39 o 26 0 0 1176.81 1169.15 296.79 o 28 0 0 1063.90 1568.65 258.11 o 3 1 0 106512.73 106698.33 1052.61 o 5 1 0 51386.95 53760.67 393.91 o 7 1 0 2561.34 2951.10 62.65 o 9 1 0 21613.82 23081.55 237.74 o 11 1 0 50782.98 49765.53 506.69 o 13 1 0 223880.41 223431.23 2116.00 o 15 1 0 178361.03 182765.98 1245.96 o 17 1 0 268521.69 280920.94 3012.66 o 19 1 0 4988.03 4904.24 127.01 o 21 1 0 22378.88 22122.29 311.65 o 23 1 0 65529.02 65180.42 914.43 o 25 1 0 233.38 394.08 149.48 o 27 1 0 7456.81 7124.50 359.36 o 29 1 0 5542.46 5517.75 507.21 o 2 2 0 50817.63 53462.52 917.02 o 4 2 0 4724.52 4563.38 98.13 o 6 2 0 271536.00 264062.88 5988.83 o 8 2 0 10.40 471.08 146.39 o 10 2 0 33946.86 34081.97 348.57 o 12 2 0 1764.77 1772.99 81.04 o 14 2 0 1065.65 1282.43 97.32 o 16 2 0 21834.72 22814.03 505.43 o 18 2 0 415.25 525.20 49.14 o 20 2 0 2714.68 3030.58 134.37 o 22 2 0 2021.22 2185.95 216.80 o 24 2 0 2102.71 2088.41 154.21 o 26 2 0 146.64 228.99 113.45 o 28 2 0 659.73 779.25 160.09 o 1 3 0 1379.61 2100.22 87.31 o 3 3 0 25417.37 25188.60 294.52 o 5 3 0 27071.98 25516.13 271.47 o 7 3 0 107147.15 100176.39 1076.45 o 9 3 0 24689.85 23371.26 201.28 o 11 3 0 1163.54 1398.35 94.00 o 13 3 0 2487.96 2579.98 134.73 o 15 3 0 4083.51 4002.41 98.76 o 17 3 0 23.56 209.47 46.36 o 19 3 0 24.15 104.92 75.58 o 21 3 0 1597.10 2270.48 355.15 o 23 3 0 11052.22 11284.20 295.88 o 25 3 0 15215.10 14359.38 531.95 o 27 3 0 210.56 345.44 63.44 o 2 4 0 39867.52 38005.89 381.69 o 4 4 0 5126.76 5926.03 139.57 o 6 4 0 7387.71 6032.58 141.57 o 8 4 0 104592.95 98664.47 993.29 o 10 4 0 78038.00 81032.47 2070.22 o 12 4 0 804.15 1245.59 69.56 o 14 4 0 48742.25 49445.46 745.23 o 16 4 0 5525.10 4955.40 202.06 o 18 4 0 26252.27 26543.51 435.71 o 20 4 0 27760.72 27646.15 511.72 o 22 4 0 90660.64 94311.67 1767.54 o 24 4 0 12173.83 12136.37 326.82 o 26 4 0 63.86 209.98 75.30 o 3 5 0 128.03 213.19 43.28 o 5 5 0 136621.78 126770.62 1231.60 o 7 5 0 19118.33 18847.85 426.47 o 9 5 0 314.65 756.72 113.12 o 11 5 0 71230.44 71166.69 802.44 o 13 5 0 15474.63 15235.87 340.32 o 15 5 0 23599.91 24459.62 661.32 o 17 5 0 169288.09 170073.98 4816.68 o 19 5 0 12945.27 12702.16 339.79 o 21 5 0 2732.09 2823.55 166.82 o 23 5 0 6521.46 6165.56 250.48 o 25 5 0 10276.73 9992.06 454.30 o 0 6 0 441196.38 415076.84 5916.44 o 2 6 0 1704.93 1845.49 255.60 o 4 6 0 41007.43 40241.33 557.05 o 6 6 0 76086.28 76799.87 969.99 o 8 6 0 11299.25 10895.67 248.21 o 10 6 0 598.33 800.41 63.55 o 12 6 0 31783.71 29924.55 594.27 o 14 6 0 23700.45 22930.07 447.72 o 16 6 0 30590.48 30308.26 738.30 o 18 6 0 1302.27 1479.94 127.35 o 20 6 0 39.19 179.59 66.63 o 22 6 0 41661.64 42154.49 708.90 o 24 6 0 25312.58 25492.38 618.05 o 1 7 0 36438.02 35017.81 561.70 o 3 7 0 1396.88 1275.41 76.40 o 5 7 0 1423.63 1337.26 80.56 o 7 7 0 8278.23 8020.93 209.43 o 9 7 0 11573.67 11827.50 381.71 o 11 7 0 133738.52 133343.38 1736.81 o 13 7 0 1178.10 1366.55 112.55 o 15 7 0 3767.91 4016.78 245.60 o 17 7 0 11628.29 11007.08 436.44 o 19 7 0 8314.21 7898.06 315.86 o 21 7 0 8346.63 8369.86 305.95 o 23 7 0 56977.45 60828.14 1336.96 o 0 8 0 25.79 251.44 78.70 o 2 8 0 487.06 596.66 63.82 o 4 8 0 2198.52 2371.79 123.80 o 6 8 0 111638.80 110643.35 1265.22 o 8 8 0 58606.96 56019.64 842.10 o 10 8 0 42574.22 42680.59 910.61 o 12 8 0 8551.35 8907.41 351.93 o 14 8 0 8952.32 8242.21 364.52 o 16 8 0 4387.82 4503.97 289.33 o 18 8 0 2853.34 2668.31 251.07 o 20 8 0 12097.98 12470.52 718.97 o 1 9 0 1463.07 1462.90 104.65 o 3 9 0 754.69 831.95 111.54 o 5 9 0 10015.01 9589.48 269.30 o 7 9 0 80165.13 81683.66 967.24 o 9 9 0 4515.97 4359.03 192.35 o 11 9 0 27549.02 26883.89 763.61 o 13 9 0 4000.00 3632.31 238.71 o 15 9 0 571.95 629.52 142.71 o 17 9 0 217.84 391.38 108.61 o 19 9 0 487.22 442.12 96.47 o 0 10 0 11953.58 11727.10 679.95 o 2 10 0 41894.04 42131.34 791.82 o 4 10 0 48466.73 47112.36 1014.93 o 6 10 0 13141.86 12617.47 372.72 o 8 10 0 33489.97 33202.29 686.29 o 10 10 0 18143.75 18390.31 622.58 o 12 10 0 154.72 196.45 113.53 o 14 10 0 19078.97 18335.46 654.01 o 16 10 0 4345.77 4431.07 313.46 o 1 11 0 12178.86 11671.74 340.94 o 3 11 0 17.22 170.93 84.93 o 5 11 0 32669.81 33355.56 764.68 o 7 11 0 475.44 694.95 97.81 o 9 11 0 7635.61 7210.84 349.23 o 11 11 0 72241.66 73031.19 1891.75 o -29 1 1 11421.80 11848.77 495.81 o -27 1 1 148.91 111.77 78.04 o -25 1 1 3588.97 3418.56 207.90 o -23 1 1 21047.73 20779.12 540.60 o -21 1 1 3674.69 3999.09 162.21 o -19 1 1 19631.10 18234.05 306.14 o -17 1 1 1930.03 2065.52 113.94 o -15 1 1 5349.55 6530.84 456.10 o -13 1 1 4447.89 4820.59 354.14 o -11 1 1 11279.45 11224.65 201.30 o -9 1 1 86152.45 81548.84 852.21 o -7 1 1 17203.39 18755.74 156.86 o -5 1 1 18833.95 19993.85 251.07 o -3 1 1 18368.91 18919.47 241.19 o 3 1 1 128424.68 123848.84 1720.72 o 5 1 1 128411.44 125819.16 948.79 o 7 1 1 1640.88 1689.49 65.15 o 9 1 1 952.95 1240.13 54.10 o 11 1 1 8237.75 7741.53 153.18 o 13 1 1 60613.19 59609.82 618.21 o 15 1 1 57.47 278.88 106.23 o 17 1 1 640.95 930.63 80.67 o 19 1 1 1146.63 1256.97 70.14 o 21 1 1 55628.24 54033.93 1185.83 o 23 1 1 16165.49 16262.45 453.19 o 25 1 1 26105.03 26343.77 765.22 o 27 1 1 2659.12 2751.15 228.49 o 29 1 1 6359.60 6082.15 338.55 o -28 2 1 13435.43 13345.32 554.86 o -26 2 1 51796.55 52615.22 951.06 o -24 2 1 63.97 296.93 92.71 o -22 2 1 186.52 387.15 109.16 o -20 2 1 55687.63 55223.20 804.87 o -18 2 1 28252.34 29177.88 438.13 o -16 2 1 209858.47 214687.45 2041.05 o -14 2 1 259342.09 260673.05 3920.56 o -12 2 1 43372.12 42600.91 460.51 o -10 2 1 22113.99 22734.98 355.93 o -8 2 1 29598.66 28459.63 603.03 o -6 2 1 62142.75 62698.29 486.26 o -4 2 1 10020.35 11266.04 215.54 o -2 2 1 1644.01 1860.35 83.94 o 0 2 1 61323.50 63623.07 473.15 o 2 2 1 95748.62 90034.90 1252.75 o 6 2 1 35680.46 32814.82 1260.06 o 8 2 1 131677.55 125770.43 1472.53 o 10 2 1 26245.74 25321.31 407.23 o 12 2 1 19894.90 18544.75 372.78 o 14 2 1 105567.63 107372.99 1386.48 o 16 2 1 208708.81 208558.34 1837.26 o 18 2 1 20146.45 19215.11 321.36 o 20 2 1 3469.88 3422.99 133.17 o 22 2 1 55966.63 57508.34 807.97 o 24 2 1 1746.30 1750.78 148.84 o 26 2 1 9956.53 9403.03 424.96 o 28 2 1 90.05 236.02 120.06 o -27 3 1 1733.00 1698.46 156.88 o -25 3 1 64039.48 64965.53 1256.12 o -23 3 1 8812.51 8319.00 245.70 o -21 3 1 58.93 206.66 64.23 o -19 3 1 18287.20 18433.76 397.77 o -17 3 1 21316.35 20818.84 393.61 o -15 3 1 26605.12 26223.18 339.99 o -13 3 1 1546.82 1527.50 74.20 o -11 3 1 654.50 787.71 55.27 o -9 3 1 138402.33 133086.58 1104.93 o -7 3 1 35980.38 35367.98 545.44 o -5 3 1 12574.21 12835.79 348.32 o -3 3 1 6396.07 6558.74 154.51 o 3 3 1 72212.25 67178.85 888.14 o 7 3 1 87580.05 84755.12 898.52 o 9 3 1 15498.30 13348.59 263.77 o 11 3 1 15675.41 16235.84 370.36 o 13 3 1 2223.14 2238.79 120.52 o 15 3 1 9758.34 9712.31 229.84 o 17 3 1 2201.15 1718.13 93.20 o 19 3 1 18112.74 17615.88 316.34 o 21 3 1 171507.42 175779.78 5421.26 o 23 3 1 13053.47 13324.75 337.18 o 25 3 1 5847.40 5524.07 284.32 o 27 3 1 21767.16 21253.31 923.44 o -26 4 1 2462.22 2432.66 178.91 o -24 4 1 29596.42 29764.98 703.61 o -22 4 1 13265.15 13295.92 385.68 o -20 4 1 37249.21 37614.72 640.19 o -18 4 1 66243.20 66129.69 860.39 o -16 4 1 41551.72 42592.57 559.13 o -14 4 1 63249.60 63567.07 900.76 o -12 4 1 78608.49 78668.59 1299.13 o -10 4 1 74390.34 70817.02 917.42 o -8 4 1 176607.00 174165.63 5158.14 o -6 4 1 38.63 297.37 44.76 o -4 4 1 65988.09 61105.48 457.40 o -2 4 1 108260.64 104329.81 915.46 o 0 4 1 221797.73 219188.17 1541.31 o 2 4 1 143787.59 143353.67 1050.46 o 4 4 1 20126.68 19935.96 242.31 o 6 4 1 18297.72 17480.24 341.74 o 8 4 1 45017.88 43804.50 669.51 o 10 4 1 62667.32 62073.97 638.22 o 12 4 1 1578.04 1734.05 103.11 o 14 4 1 17384.88 17131.32 310.20 o 16 4 1 71394.66 74888.81 827.69 o 18 4 1 16699.71 16732.24 315.78 o 20 4 1 553.47 782.26 121.04 o 22 4 1 65218.55 66920.69 1319.91 o 24 4 1 5195.26 5153.44 249.66 o 26 4 1 13020.51 13028.06 461.85 o -25 5 1 73352.20 74876.78 1896.82 o -23 5 1 39894.98 40699.15 600.04 o -21 5 1 39521.71 40326.02 792.01 o -19 5 1 221.53 340.79 65.98 o -17 5 1 1167.88 1331.40 142.88 o -15 5 1 14562.05 16327.96 515.42 o -13 5 1 7496.46 7461.45 171.69 o -11 5 1 153058.58 150835.47 1805.64 o -9 5 1 60006.06 59087.47 748.20 o -7 5 1 94756.63 93270.83 987.20 o -5 5 1 19964.13 18016.03 406.67 o -3 5 1 1552.02 2152.70 157.92 o -1 5 1 5305.41 4217.46 130.77 o 1 5 1 31448.51 29283.48 398.12 o 3 5 1 1580.66 2011.92 114.27 o 5 5 1 148783.59 143424.02 1382.39 o 7 5 1 176232.86 166193.05 1584.37 o 9 5 1 89887.33 88404.98 1242.15 o 11 5 1 4699.43 4663.78 178.48 o 13 5 1 18821.91 19660.13 414.04 o 15 5 1 142486.45 143061.22 4021.68 o 17 5 1 21697.41 21805.96 468.57 o 19 5 1 20438.37 20762.66 426.16 o 21 5 1 1850.37 1937.67 130.59 o 23 5 1 9944.42 10029.58 318.81 o 25 5 1 167.45 221.11 76.75 o -24 6 1 36827.09 37142.82 703.36 o -22 6 1 6776.19 6443.42 230.55 o -20 6 1 11.88 161.81 65.90 o -18 6 1 77.23 217.67 49.73 o -16 6 1 6735.89 6565.80 275.06 o -14 6 1 3281.46 3301.14 174.10 o -12 6 1 1062.16 951.06 80.56 o -10 6 1 34278.14 33383.85 735.05 o -8 6 1 157843.58 153297.88 1622.45 o -6 6 1 156573.67 153842.78 1328.85 o -4 6 1 1922.90 1869.60 122.07 o -2 6 1 76159.70 74369.16 940.24 o 0 6 1 11005.00 11522.48 222.29 o 2 6 1 44726.42 42996.84 587.02 o 4 6 1 86617.47 85439.28 853.20 o 6 6 1 32800.13 31760.67 461.77 o 8 6 1 52450.63 50539.87 751.13 o 10 6 1 562.23 665.77 90.51 o 12 6 1 8554.36 8740.85 263.99 o 14 6 1 20331.56 20726.55 387.02 o 16 6 1 8785.93 8708.42 299.02 o 18 6 1 764.18 834.25 87.61 o 20 6 1 7023.61 7184.72 226.07 o 22 6 1 19920.92 20030.65 489.28 o 24 6 1 11518.27 11134.71 338.98 o -23 7 1 65074.63 65444.76 1477.94 o -21 7 1 21193.65 21446.09 666.64 o -19 7 1 6566.19 6414.45 277.03 o -17 7 1 6411.17 6166.59 355.06 o -15 7 1 202.97 438.37 125.35 o -13 7 1 6528.89 6316.23 267.44 o -11 7 1 5468.79 6358.91 366.18 o -9 7 1 199347.09 196089.06 2563.53 o -7 7 1 7263.19 6810.34 185.48 o -5 7 1 25487.95 24422.13 484.65 o -3 7 1 63887.02 63599.82 750.00 o -1 7 1 4589.04 4576.79 146.23 o 1 7 1 13553.07 13574.98 307.67 o 3 7 1 24066.35 22125.26 448.18 o 5 7 1 13019.03 12268.83 203.66 o 7 7 1 103691.75 102008.25 1023.49 o 9 7 1 52908.63 51690.59 810.55 o 11 7 1 6213.11 5809.48 187.84 o 13 7 1 54236.23 53323.41 807.36 o 15 7 1 38393.97 39186.58 766.24 o 17 7 1 18732.12 18877.87 549.88 o 19 7 1 2515.10 2235.62 140.92 o 21 7 1 55135.22 58350.18 951.78 o 23 7 1 3036.32 2740.55 187.41 o -20 8 1 88043.24 92179.20 2211.77 o -18 8 1 1065.62 1827.85 718.30 o -16 8 1 1715.47 1917.31 203.79 o -14 8 1 1588.61 1724.96 181.82 o -12 8 1 83746.25 85947.78 1263.79 o -10 8 1 4837.21 4617.04 180.95 o -8 8 1 521.36 571.43 84.35 o -6 8 1 76602.60 74974.73 906.99 o -4 8 1 811.10 752.40 69.24 o -2 8 1 573.68 670.90 86.62 o 0 8 1 5884.19 5731.15 185.37 o 2 8 1 14408.54 14215.27 348.33 o 4 8 1 90303.00 87637.00 1240.41 o 6 8 1 6739.34 6946.70 170.71 o 8 8 1 576.19 637.41 116.00 o 10 8 1 139506.52 138782.00 1981.42 o 12 8 1 24685.67 24031.81 532.38 o 14 8 1 6284.02 6899.38 342.93 o 16 8 1 27680.44 27340.79 1023.47 o 18 8 1 363.11 453.55 157.22 o 20 8 1 2969.92 2828.99 195.55 o -19 9 1 17829.08 17489.07 701.98 o -17 9 1 3165.21 3102.00 241.84 o -15 9 1 1748.64 1663.35 197.90 o -13 9 1 21760.16 20746.88 657.37 o -11 9 1 4049.26 3922.32 262.86 o -9 9 1 8969.30 8868.39 301.44 o -7 9 1 74783.30 75471.37 1214.99 o -5 9 1 46090.57 45057.34 847.07 o -3 9 1 121237.52 122871.51 1526.77 o -1 9 1 27.80 177.31 53.31 o 1 9 1 721.71 795.14 105.01 o 3 9 1 11379.44 10740.53 341.91 o 5 9 1 58518.13 58141.35 950.37 o 7 9 1 2148.81 2473.64 144.61 o 9 9 1 4774.62 4765.86 199.36 o 11 9 1 15345.52 15214.30 439.94 o 13 9 1 406.28 648.42 140.45 o 15 9 1 21491.15 21274.99 672.26 o 17 9 1 624.52 766.62 155.08 o 19 9 1 14941.97 15030.93 645.14 o -16 10 1 24877.74 25931.50 945.56 o -14 10 1 1180.88 1299.30 191.53 o -12 10 1 10388.88 9986.32 435.42 o -10 10 1 7197.82 7200.99 333.79 o -8 10 1 43341.70 43632.77 840.45 o -6 10 1 802.05 1159.32 136.96 o -4 10 1 270.83 631.82 112.76 o -2 10 1 72623.54 72707.95 1262.46 o 0 10 1 1973.32 1996.39 122.12 o 2 10 1 1079.34 1185.66 109.81 o 4 10 1 23598.87 22809.00 535.23 o 6 10 1 29434.99 29567.17 626.04 o 8 10 1 9465.36 9212.09 340.94 o 10 10 1 79816.83 82035.82 1346.78 o 12 10 1 9003.42 8909.56 369.51 o 14 10 1 6868.43 6594.12 351.57 o -11 11 1 1728.80 1835.29 210.05 o -9 11 1 10716.55 9910.44 538.89 o -7 11 1 47194.60 48777.51 1039.17 o -5 11 1 924.38 1275.96 135.40 o -3 11 1 11308.01 11496.24 339.70 o -1 11 1 215.65 595.07 147.96 o 1 11 1 3105.64 3174.12 175.50 o 3 11 1 6986.80 6860.16 273.17 o 5 11 1 53.00 158.49 105.01 o 7 11 1 11427.74 11215.69 315.40 o 9 11 1 32121.86 32242.56 940.72 o 11 11 1 5965.91 6747.72 388.95 o -28 0 2 1806.19 1853.44 287.45 o -26 0 2 40355.55 41430.57 1413.25 o -24 0 2 1766.37 1594.00 248.10 o -22 0 2 33421.02 34581.51 1295.54 o -20 0 2 35544.35 35837.51 1206.84 o -18 0 2 6975.78 6404.87 144.55 o -16 0 2 144954.44 144976.27 1653.27 o -14 0 2 6197.72 6156.55 190.84 o -12 0 2 18025.71 15908.91 598.39 o -8 0 2 112844.30 111561.70 1030.28 o -4 0 2 1203.98 2112.34 111.30 o 8 0 2 88056.25 86700.94 1452.58 o 10 0 2 30404.12 30386.40 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