#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:47 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180829 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016013.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_2016013_Fobs loop_ _publ_author_name 'Wang, Yu-Ling' 'Liu, Qing-Yan' 'Xu, Li' _publ_section_title ; catena-Poly[[[pentaaquathulium(III)]-\m-5-sulfonatobenzene-1,3-dicarboxylato] 4,4'-bipyridyl 1.5-solvate hemihydrate] ; _journal_coeditor_code AV3091 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m304 _journal_page_last m307 _journal_volume 63 _journal_year 2007 _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 111.795 _cell_angle_gamma 90.000 _cell_length_a 30.5160 _cell_length_b 10.8142 _cell_length_c 17.3501 _exptl_crystal_F_000 2960.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file av3091Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 713.79 _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 6 0 0 201642.45 198995.09 2533.90 o 8 0 0 29596.73 25178.20 480.85 o 10 0 0 18771.54 17267.96 584.24 o 12 0 0 50498.32 47361.34 1222.64 o 14 0 0 25088.43 25439.14 795.95 o 16 0 0 11691.08 9976.42 457.87 o 18 0 0 102253.50 109218.77 2491.23 o 20 0 0 55248.05 56884.82 1657.54 o 22 0 0 17661.58 17689.73 682.71 o 24 0 0 24944.10 25857.63 1035.55 o 26 0 0 28336.50 28206.08 910.83 o 28 0 0 2154.16 1868.70 283.92 o 30 0 0 1256.87 900.98 326.58 o 32 0 0 6390.35 5527.32 546.50 o 34 0 0 33.18 183.81 237.96 o 36 0 0 99.23 272.43 308.53 o 1 1 0 26.02 186.86 32.87 o 3 1 0 5798.31 6484.46 84.43 o 5 1 0 22185.10 25221.07 364.82 o 7 1 0 176423.39 183574.25 1712.14 o 9 1 0 57752.82 61827.41 1011.91 o 11 1 0 12506.27 13311.46 448.85 o 13 1 0 611.50 969.69 163.29 o 15 1 0 54296.29 53056.34 1076.90 o 17 1 0 3506.80 3484.77 230.58 o 19 1 0 2250.32 2486.04 207.12 o 21 1 0 121.00 222.45 91.05 o 23 1 0 15696.48 15706.62 498.20 o 25 1 0 6095.28 6257.65 315.26 o 27 1 0 2032.31 2261.35 193.40 o 29 1 0 7849.30 7555.29 539.37 o 31 1 0 10249.93 9359.29 473.87 o 33 1 0 10977.54 10738.58 533.07 o 35 1 0 5628.11 5034.98 594.09 o 0 2 0 28926.72 28272.93 512.85 o 2 2 0 352970.84 359661.91 2548.96 o 4 2 0 118001.77 120907.37 980.38 o 6 2 0 66328.68 67725.58 741.20 o 8 2 0 8218.12 6767.19 153.45 o 10 2 0 37924.40 35981.23 565.94 o 12 2 0 135367.78 133339.97 1466.56 o 14 2 0 95399.10 99272.38 2189.27 o 16 2 0 58852.73 56715.94 1834.78 o 18 2 0 19913.93 17924.10 453.13 o 20 2 0 26754.71 25628.42 782.00 o 22 2 0 44539.55 43775.87 1076.15 o 24 2 0 25102.02 24117.59 494.66 o 26 2 0 1629.53 1718.68 185.92 o 28 2 0 4441.85 4389.20 195.35 o 30 2 0 1313.55 1053.30 149.32 o 32 2 0 300.46 108.31 132.93 o 34 2 0 2809.21 2645.50 620.35 o 1 3 0 3099.98 3735.49 150.65 o 3 3 0 36449.77 35842.88 443.90 o 5 3 0 18825.66 20002.25 414.63 o 7 3 0 236.56 263.82 80.57 o 9 3 0 23605.02 24959.44 332.19 o 11 3 0 58551.98 58923.37 944.62 o 13 3 0 27364.19 25742.11 438.18 o 15 3 0 27325.63 24870.22 528.79 o 17 3 0 44261.15 44142.10 896.10 o 19 3 0 85879.74 84366.68 1542.54 o 21 3 0 61043.35 60214.59 887.33 o 23 3 0 95643.67 97117.20 1442.97 o 25 3 0 61110.13 60751.32 901.69 o 27 3 0 33350.39 34050.02 1058.53 o 29 3 0 60546.60 60404.74 900.70 o 31 3 0 22793.49 22368.62 808.06 o 33 3 0 10133.84 9577.63 759.84 o 35 3 0 30250.20 30679.26 1424.50 o 0 4 0 8556.04 9480.69 320.38 o 2 4 0 8792.32 7997.14 182.83 o 4 4 0 642.65 828.93 64.48 o 6 4 0 15326.34 18534.26 414.96 o 8 4 0 229.67 329.73 160.56 o 10 4 0 193.17 452.35 105.46 o 12 4 0 934.15 1107.93 63.25 o 14 4 0 1763.00 2093.72 113.74 o 16 4 0 3150.59 3293.84 144.22 o 18 4 0 11239.50 10386.98 251.45 o 20 4 0 460.82 361.85 104.64 o 22 4 0 9737.54 9947.71 286.76 o 24 4 0 1238.42 946.93 177.19 o 26 4 0 6990.35 6030.47 364.38 o 28 4 0 7.34 38.29 88.78 o 30 4 0 293.84 176.98 130.61 o 32 4 0 16.86 572.75 362.69 o 34 4 0 10.41 328.23 188.73 o 1 5 0 20907.89 21773.42 327.04 o 3 5 0 5581.10 5133.44 143.95 o 5 5 0 8028.63 7706.06 130.57 o 7 5 0 32068.47 32125.25 638.95 o 9 5 0 8858.68 8686.66 348.16 o 11 5 0 41256.86 42583.43 1012.15 o 13 5 0 61423.29 60393.09 907.58 o 15 5 0 42163.98 42395.99 764.51 o 17 5 0 42292.62 41705.56 691.63 o 19 5 0 68845.67 68449.15 1028.63 o 21 5 0 50282.33 48269.26 1011.19 o 23 5 0 61163.98 59395.97 1166.01 o 25 5 0 60356.55 62063.01 1562.56 o 27 5 0 72607.83 70786.12 1914.67 o 29 5 0 45700.79 45232.59 975.22 o 31 5 0 45462.12 47321.95 2279.53 o 33 5 0 46852.37 46788.59 1864.32 o 0 6 0 41233.53 43106.13 807.99 o 2 6 0 15079.80 13523.70 229.33 o 4 6 0 47859.16 46830.87 724.44 o 6 6 0 44866.48 47418.37 610.33 o 8 6 0 28920.30 28048.96 627.77 o 10 6 0 7390.16 8060.33 305.28 o 12 6 0 49628.99 51877.48 942.92 o 14 6 0 34178.91 32839.32 696.80 o 16 6 0 2443.80 2666.99 270.42 o 18 6 0 16173.63 15339.54 436.86 o 20 6 0 5884.97 5811.74 287.01 o 22 6 0 15799.34 15016.50 429.49 o 24 6 0 13144.78 12853.32 427.25 o 26 6 0 5986.82 5846.00 285.08 o 28 6 0 4221.25 3863.56 241.43 o 30 6 0 2743.62 2714.36 367.06 o 32 6 0 481.57 498.90 306.89 o 1 7 0 6188.80 6203.45 171.17 o 3 7 0 768.25 805.38 107.40 o 5 7 0 6607.00 7111.30 186.58 o 7 7 0 8248.11 8377.22 339.90 o 9 7 0 964.40 767.42 151.31 o 11 7 0 2922.92 3084.28 365.30 o 13 7 0 21501.86 22215.70 599.82 o 15 7 0 33719.18 31869.90 736.25 o 17 7 0 36665.07 37336.17 869.19 o 19 7 0 13139.44 12246.69 444.97 o 21 7 0 13085.00 13612.88 433.32 o 23 7 0 21118.45 20835.45 492.63 o 25 7 0 27273.84 26048.62 771.74 o 27 7 0 11810.11 11702.62 423.02 o 29 7 0 9941.49 9514.84 697.48 o 31 7 0 14728.69 16091.27 1161.92 o 0 8 0 194096.80 201049.67 5690.06 o 2 8 0 104412.58 107857.15 1344.43 o 4 8 0 47194.41 49238.30 692.49 o 6 8 0 36420.68 36972.84 716.04 o 8 8 0 90333.80 91396.09 1353.04 o 10 8 0 104842.77 102629.67 2320.44 o 12 8 0 79961.24 78829.73 1836.58 o 14 8 0 29049.90 28095.40 606.88 o 16 8 0 64444.74 65097.82 1047.98 o 18 8 0 51929.30 53231.23 1035.20 o 20 8 0 13747.56 12345.97 393.64 o 22 8 0 10691.60 10206.83 369.50 o 24 8 0 13433.90 12930.57 423.11 o 26 8 0 9163.88 8893.00 369.65 o 28 8 0 515.25 470.07 254.11 o 30 8 0 16.98 315.10 354.48 o 1 9 0 19381.90 20625.39 478.53 o 3 9 0 35292.83 35874.46 606.50 o 5 9 0 3667.10 3659.87 232.51 o 7 9 0 41.46 131.33 69.89 o 9 9 0 1465.66 1639.06 173.32 o 11 9 0 286.88 291.20 126.91 o 13 9 0 936.46 911.66 135.85 o 15 9 0 4423.58 4140.86 298.55 o 17 9 0 6113.05 5470.78 297.39 o 19 9 0 12.94 199.14 115.60 o 21 9 0 612.12 1186.49 201.39 o 23 9 0 4962.96 4004.96 345.19 o 25 9 0 500.31 509.60 131.10 o 27 9 0 980.71 556.63 597.57 o 0 10 0 85490.70 85628.03 1389.25 o 2 10 0 140409.59 151211.48 2578.02 o 4 10 0 140717.14 148862.47 1584.84 o 6 10 0 89989.49 90881.52 1488.58 o 8 10 0 24120.56 24503.78 588.88 o 10 10 0 27152.86 28332.12 645.91 o 12 10 0 31583.30 32666.87 669.97 o 14 10 0 28628.37 27721.23 727.42 o 16 10 0 9095.28 8247.40 400.44 o 18 10 0 3151.15 3176.69 268.59 o 20 10 0 11344.92 12245.28 442.63 o 22 10 0 21592.83 20254.23 603.04 o 24 10 0 8271.41 7326.51 441.46 o 1 11 0 1347.78 1983.31 239.02 o 3 11 0 3884.57 2975.67 226.71 o 5 11 0 1850.51 1736.41 184.79 o 7 11 0 1404.09 1362.44 199.84 o 9 11 0 18993.16 19087.96 512.37 o 11 11 0 18431.26 18376.12 514.28 o 13 11 0 11241.92 10556.73 407.47 o 15 11 0 2654.90 2659.20 281.45 o 17 11 0 2364.93 2459.01 262.11 o 19 11 0 29022.55 29755.40 685.15 o 21 11 0 21205.56 19694.92 581.04 o 0 12 0 34734.23 35523.88 1734.67 o 2 12 0 18958.15 17577.43 770.54 o 4 12 0 7095.79 6962.49 413.43 o 6 12 0 2440.33 2888.50 301.41 o 8 12 0 8426.53 7841.28 618.25 o 10 12 0 7974.41 8721.00 412.63 o 12 12 0 521.85 438.22 114.98 o 14 12 0 2686.01 2589.62 297.05 o 16 12 0 6195.51 6231.21 356.79 o 18 12 0 4905.76 5066.93 334.68 o 1 13 0 8.63 456.23 240.44 o 3 13 0 284.80 571.69 189.36 o 5 13 0 2869.70 2843.77 318.24 o 7 13 0 13518.64 12146.63 546.83 o 9 13 0 10802.09 10765.23 531.72 o 11 13 0 9326.18 9128.56 487.34 o 13 13 0 12170.04 11684.83 469.73 o 0 14 0 8492.15 8739.01 1145.51 o 2 14 0 5214.56 4600.88 520.98 o -37 1 1 13919.06 12941.94 848.46 o -35 1 1 39004.00 37107.56 1637.85 o -33 1 1 55260.53 51437.37 1674.63 o -31 1 1 40097.52 37749.34 1983.30 o -29 1 1 38389.37 36898.36 996.80 o -27 1 1 57522.21 58439.41 1938.12 o -25 1 1 32817.46 33079.55 840.91 o -23 1 1 77383.31 74666.87 1243.27 o -21 1 1 96825.28 95786.50 3619.93 o -19 1 1 82085.45 78458.73 1089.65 o -17 1 1 106846.68 104731.57 2742.32 o -15 1 1 201635.19 196335.23 5917.91 o -13 1 1 245868.20 245230.02 4611.57 o -11 1 1 170785.75 171658.14 3062.35 o -9 1 1 191800.14 202469.80 1528.60 o -7 1 1 294615.94 310002.84 3247.76 o -5 1 1 131405.59 141005.05 726.12 o -3 1 1 65734.61 65156.44 502.70 o -1 1 1 18985.32 18296.91 680.02 o 1 1 1 13659.13 12642.43 128.36 o 3 1 1 5930.94 6449.12 91.75 o 5 1 1 35008.90 32838.80 351.98 o 7 1 1 67.96 312.73 133.44 o 9 1 1 8.04 110.65 85.31 o 11 1 1 23963.11 23578.24 1039.66 o 13 1 1 22873.73 22514.79 538.39 o 15 1 1 48744.63 48864.88 1074.53 o 17 1 1 15258.19 15433.00 445.02 o 19 1 1 8768.90 8453.63 341.17 o 21 1 1 19571.64 19404.71 754.92 o 23 1 1 22057.75 23282.42 1433.53 o 25 1 1 86612.96 92673.86 2477.28 o 29 1 1 22754.65 21820.64 1304.70 o 31 1 1 40751.86 37600.36 978.96 o 33 1 1 27050.65 26303.60 1177.51 o 35 1 1 26623.68 24198.45 1153.71 o -36 2 1 5112.81 4815.07 603.94 o -34 2 1 409.98 168.17 134.83 o -32 2 1 1011.12 1585.38 645.78 o -30 2 1 6177.65 6363.22 327.18 o -28 2 1 798.37 826.69 166.29 o -26 2 1 15.83 24.60 68.40 o -24 2 1 2914.52 2693.42 178.28 o -22 2 1 7.80 82.19 63.07 o -20 2 1 234.04 431.61 177.93 o -18 2 1 3601.78 3283.30 220.73 o -16 2 1 10862.14 9914.81 264.25 o -14 2 1 2643.90 3419.63 159.99 o -12 2 1 52901.57 55716.87 755.94 o -10 2 1 56944.18 57223.54 675.60 o -8 2 1 128342.55 128190.57 1170.43 o -6 2 1 73482.59 79969.97 852.04 o -4 2 1 192844.06 191503.58 1355.81 o -2 2 1 14377.00 16069.16 199.90 o 0 2 1 88573.98 88571.96 568.22 o 2 2 1 356296.47 376545.25 2371.99 o 4 2 1 3438.40 4630.06 104.66 o 6 2 1 36758.43 40381.09 486.94 o 8 2 1 130459.51 125049.63 1076.00 o 10 2 1 118727.19 119224.93 1071.06 o 12 2 1 63322.98 60607.66 967.24 o 14 2 1 73133.92 72985.34 1249.67 o 16 2 1 57533.10 55276.11 1205.47 o 18 2 1 48885.76 48685.71 1126.62 o 20 2 1 23586.64 23702.42 873.08 o 22 2 1 3981.19 3841.09 269.64 o 24 2 1 4828.87 4913.69 283.89 o 26 2 1 9688.47 9259.11 349.07 o 28 2 1 15673.82 15380.67 643.36 o 30 2 1 3151.98 3314.07 262.85 o 32 2 1 6137.65 5338.59 630.19 o 34 2 1 6095.46 4969.34 699.12 o -35 3 1 10574.98 10037.14 825.49 o -33 3 1 4735.50 4708.43 380.74 o -31 3 1 9875.21 9527.36 813.18 o -29 3 1 10438.86 10471.75 402.81 o -27 3 1 20357.10 19272.37 370.34 o -25 3 1 33840.80 33407.64 466.93 o -23 3 1 9592.65 9468.16 270.91 o -21 3 1 30130.10 29600.27 569.11 o -19 3 1 48188.71 45458.86 694.83 o -17 3 1 28328.97 27333.87 491.71 o -15 3 1 1974.72 1843.45 111.92 o -13 3 1 322.74 463.88 59.39 o -11 3 1 29311.64 28076.69 411.85 o -9 3 1 15621.33 15699.80 265.31 o -7 3 1 211.03 292.74 85.73 o -5 3 1 20568.07 20766.64 447.89 o -3 3 1 14727.39 14956.09 228.43 o -1 3 1 27453.86 26558.94 309.04 o 1 3 1 3960.69 3546.55 94.83 o 3 3 1 40817.30 40114.57 434.56 o 5 3 1 27784.03 29546.12 329.33 o 7 3 1 8640.38 7996.27 167.41 o 9 3 1 45.26 198.79 73.41 o 11 3 1 323.24 139.02 91.56 o 13 3 1 9607.38 9257.65 301.43 o 15 3 1 2973.04 2737.64 160.35 o 17 3 1 19286.00 20093.96 397.97 o 19 3 1 3352.15 2822.49 190.85 o 21 3 1 5865.83 5919.43 262.56 o 23 3 1 4373.45 4193.01 256.48 o 25 3 1 1475.32 1490.17 146.48 o 27 3 1 19847.37 19436.76 494.82 o 29 3 1 18458.71 17663.00 595.77 o 31 3 1 11239.76 10563.95 907.54 o 33 3 1 9335.55 8258.16 753.28 o 35 3 1 7954.23 6331.48 720.46 o -34 4 1 6979.03 7237.38 725.38 o -32 4 1 7078.52 6958.86 619.53 o -30 4 1 1895.92 1637.71 255.82 o -28 4 1 2759.55 2342.81 184.99 o -26 4 1 6326.96 6007.85 252.78 o -24 4 1 6703.22 5774.04 260.38 o -22 4 1 11198.67 10436.09 275.56 o -20 4 1 6564.56 5930.97 202.70 o -18 4 1 231.27 360.99 67.53 o -16 4 1 232.31 259.99 77.22 o -14 4 1 31617.87 33291.54 599.24 o -12 4 1 91947.88 91306.80 1122.88 o -10 4 1 188646.97 200748.83 2135.99 o -8 4 1 95753.23 95191.52 1425.93 o -6 4 1 48450.94 47674.63 729.31 o -4 4 1 194087.89 190687.19 1899.99 o -2 4 1 72949.56 71609.77 764.16 o 0 4 1 72430.63 70707.23 749.52 o 2 4 1 160300.66 163597.88 1051.62 o 4 4 1 380953.38 378611.88 1999.98 o 6 4 1 182303.23 183692.59 2223.62 o 8 4 1 199971.84 200945.16 1790.34 o 10 4 1 131425.61 132413.19 1255.60 o 12 4 1 231544.09 238225.63 2816.63 o 14 4 1 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