#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219686.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_2219686_Fobs loop_ _publ_author_name 'Ma, Feng-Xia' 'Zhao, Quan' _publ_section_title ; Bis(4,4'-bipyridinium) dodecatungstosilicate 4,4'-bipyridine hexahydrate ; _journal_coeditor_code RK2097 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1224 _journal_volume 64 _journal_year 2008 _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 100.834 _cell_angle_gamma 90.000 _cell_length_a 15.4910 _cell_length_b 18.0960 _cell_length_c 20.9210 _exptl_crystal_F_000 6128.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file rk2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2438.01 _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 2 0 0 124662.31 154161.31 9271.04 o 4 0 0 25448.99 19773.95 3726.08 o 6 0 0 2179296.00 2184282.00 88340.13 o 8 0 0 53257.88 68862.61 3425.87 o 10 0 0 225273.64 238167.28 10333.40 o 12 0 0 46952.45 55807.89 6882.02 o 14 0 0 204212.09 234982.48 19127.36 o 16 0 0 18884.80 20489.64 5297.74 o 18 0 0 3863.90 3789.14 3753.83 o 1 1 0 1391372.75 1146807.75 66488.22 o 3 1 0 503955.69 523198.09 15020.06 o 5 1 0 487552.31 529949.81 15399.24 o 7 1 0 251372.64 237543.98 7158.18 o 9 1 0 21184.96 24575.19 1869.42 o 11 1 0 50325.77 53376.91 2930.48 o 13 1 0 5803.85 9320.37 2724.05 o 15 1 0 73.19 1028.05 2003.25 o 17 1 0 204.97 -696.53 2906.19 o 0 2 0 81183.72 75770.02 3251.80 o 2 2 0 18851.18 19628.19 980.47 o 4 2 0 29052.72 28406.56 1375.89 o 6 2 0 3976.99 4423.22 350.01 o 8 2 0 137394.98 149574.61 4742.32 o 10 2 0 61141.32 68755.66 2433.45 o 12 2 0 137186.75 138758.88 5744.75 o 14 2 0 117135.37 136547.30 8966.20 o 16 2 0 3214.56 3079.03 2280.92 o 18 2 0 4737.15 8293.75 2851.21 o 1 3 0 517433.34 542319.13 14086.95 o 3 3 0 702512.63 679973.44 23692.60 o 5 3 0 369882.53 371728.72 10879.87 o 7 3 0 309861.13 353750.59 10485.13 o 9 3 0 193183.92 220561.88 10009.61 o 11 3 0 838.06 1405.14 937.71 o 13 3 0 204407.80 228316.13 10637.94 o 15 3 0 837989.88 981768.75 47910.24 o 17 3 0 71991.98 84466.80 7043.82 o 0 4 0 790320.75 777767.06 32389.42 o 2 4 0 725694.38 679301.19 17866.40 o 4 4 0 187558.50 152009.94 5885.55 o 6 4 0 509349.47 562890.69 14896.62 o 8 4 0 35357.02 38653.59 2210.24 o 10 4 0 320141.00 357520.97 13191.70 o 12 4 0 533097.81 584307.69 21200.74 o 14 4 0 77312.19 88294.57 6655.49 o 16 4 0 715278.56 913853.94 45082.79 o 18 4 0 92686.34 118002.86 8703.99 o 1 5 0 4892.17 3945.20 391.00 o 3 5 0 43208.96 41500.36 1368.01 o 5 5 0 111252.55 106892.65 3424.30 o 7 5 0 38883.64 42759.76 1693.31 o 9 5 0 15643.90 15067.96 741.83 o 11 5 0 182156.31 197413.13 6702.26 o 13 5 0 137471.92 147351.33 7404.48 o 15 5 0 353.89 6311.66 2596.80 o 17 5 0 59.26 2304.09 2333.56 o 0 6 0 1571144.25 1354725.00 45854.32 o 2 6 0 510.46 2599.74 341.67 o 4 6 0 5527.24 6085.48 471.31 o 6 6 0 632603.69 645991.31 17065.89 o 8 6 0 14452.25 18148.50 840.35 o 10 6 0 60251.25 66014.62 3253.82 o 12 6 0 59857.73 60591.65 3126.78 o 14 6 0 2088.41 5103.37 1623.92 o 16 6 0 16791.84 27647.84 3976.05 o 18 6 0 17868.25 25684.74 4125.07 o 1 7 0 2594919.50 2110631.00 63665.36 o 3 7 0 518450.47 491605.19 13234.04 o 5 7 0 1179018.00 1196314.13 31334.81 o 7 7 0 1245292.13 1316511.25 34533.48 o 9 7 0 369146.19 390315.50 12517.70 o 11 7 0 38259.23 38325.46 1934.92 o 13 7 0 17611.02 19103.60 1636.16 o 15 7 0 153000.39 182736.98 11061.57 o 17 7 0 5260.35 7396.65 3763.92 o 0 8 0 1386790.13 1277457.75 43520.54 o 2 8 0 2136.88 4178.57 891.04 o 4 8 0 55881.36 50051.54 1734.14 o 6 8 0 905065.25 957637.25 25277.48 o 8 8 0 146479.11 153475.03 4527.20 o 10 8 0 8710.62 13957.55 1880.13 o 12 8 0 18590.09 21493.96 2362.93 o 14 8 0 11.84 1209.63 863.09 o 16 8 0 4411.43 4631.74 3279.55 o 1 9 0 4929.59 5493.61 841.60 o 3 9 0 72358.34 67650.72 2193.18 o 5 9 0 40765.85 39923.98 1549.03 o 7 9 0 210446.39 216657.00 6185.46 o 9 9 0 193545.06 201323.13 6918.41 o 11 9 0 689.35 1776.52 758.08 o 13 9 0 154165.39 166102.81 8096.03 o 15 9 0 12703.56 14150.39 4851.22 o 17 9 0 2288.58 4389.56 3279.55 o 0 10 0 92797.70 104542.03 4115.57 o 2 10 0 503909.59 516175.84 15864.00 o 4 10 0 90279.98 84716.59 2710.13 o 6 10 0 226357.84 236471.34 7365.99 o 8 10 0 1433.47 2915.34 813.96 o 10 10 0 182096.39 188780.28 7447.42 o 12 10 0 147063.17 151298.22 7517.07 o 14 10 0 4974.76 7180.18 2537.87 o 16 10 0 529674.13 603523.50 43315.32 o 1 11 0 483966.09 511231.63 13755.40 o 3 11 0 144496.02 128477.30 4263.64 o 5 11 0 561622.44 568774.06 16764.21 o 7 11 0 131660.81 142416.25 4748.16 o 9 11 0 313277.78 329408.38 12208.54 o 11 11 0 22822.65 22811.11 1846.92 o 13 11 0 77501.95 72355.26 4413.62 o 15 11 0 757771.56 796877.44 34821.29 o 0 12 0 247.06 612.76 721.50 o 2 12 0 655.58 2166.33 564.77 o 4 12 0 90289.34 92209.35 3312.13 o 6 12 0 85352.29 87419.82 3226.61 o 8 12 0 3700.55 3626.88 1024.14 o 10 12 0 130464.69 132811.27 7156.89 o 12 12 0 117205.72 123238.19 6513.22 o 14 12 0 632.51 2918.34 1327.85 o 1 13 0 166632.16 168091.56 5512.29 o 3 13 0 63822.27 59500.71 2715.21 o 5 13 0 280172.50 281113.09 9728.90 o 7 13 0 56264.48 57495.10 3002.44 o 9 13 0 14893.84 17095.71 2239.71 o 11 13 0 87011.04 88262.49 4774.24 o 13 13 0 1396.42 1003.62 1234.61 o 15 13 0 26045.42 26237.06 2648.87 o 0 14 0 3862506.00 3779028.75 151306.72 o 2 14 0 19558.04 19272.69 1696.07 o 4 14 0 8264.33 9896.34 1123.41 o 6 14 0 1190283.88 1219536.38 39081.40 o 8 14 0 6124.07 7254.59 1544.38 o 10 14 0 81869.54 82338.33 4093.25 o 12 14 0 4559.82 4778.44 1507.88 o 14 14 0 101359.22 108765.11 7709.47 o 1 15 0 622333.88 662311.63 19584.94 o 3 15 0 46783.39 49138.06 2481.10 o 5 15 0 47239.97 52227.00 2631.87 o 7 15 0 371601.28 385357.31 16773.48 o 9 15 0 5895.93 7136.73 1585.43 o 11 15 0 2136.21 2505.63 1310.95 o 13 15 0 3830.44 4152.42 1876.91 o 0 16 0 140432.55 148082.27 7187.45 o 2 16 0 68951.78 71230.08 3230.90 o 4 16 0 78.06 329.69 643.71 o 6 16 0 29615.84 31923.36 2727.33 o 8 16 0 235771.89 239770.69 11228.18 o 10 16 0 2248.84 1999.33 1266.69 o 12 16 0 1684.78 993.96 1579.23 o 1 17 0 49823.48 49615.68 2560.57 o 3 17 0 181539.23 177579.56 6707.83 o 5 17 0 14682.98 18296.01 2116.67 o 7 17 0 98901.51 111093.02 6043.25 o 9 17 0 1009.57 2926.24 1412.84 o 11 17 0 42775.95 47602.51 3653.83 o 0 18 0 433225.66 476054.91 29654.74 o 2 18 0 71506.66 73920.47 3491.42 o 4 18 0 151366.19 152057.19 5957.12 o 6 18 0 316763.81 341910.03 15381.48 o 8 18 0 31855.85 31594.41 2938.51 o 10 18 0 100391.56 103031.53 6420.35 o 1 19 0 684.86 629.41 787.97 o 3 19 0 1232.43 2082.33 836.21 o 5 19 0 153926.58 161950.19 8201.78 o 7 19 0 7692.19 7869.40 1703.00 o 9 19 0 1317.51 3320.29 1653.41 o 0 20 0 65093.93 69021.97 5474.33 o 2 20 0 43.56 1056.75 852.34 o 4 20 0 41026.71 39116.95 3202.86 o 6 20 0 48105.05 43612.11 3420.58 o 8 20 0 1186.16 2703.92 1440.13 o 1 21 0 634027.44 651156.63 25216.36 o 3 21 0 19692.99 19551.17 2328.62 o 5 21 0 133397.58 131180.27 7039.88 o 0 22 0 330817.28 352102.88 20343.32 o 2 22 0 24443.31 28862.65 2443.23 o -17 1 1 29194.88 36871.22 4681.84 o -15 1 1 83097.69 100490.64 7428.41 o -13 1 1 369393.00 416257.41 21662.90 o -11 1 1 37895.48 42046.42 2159.47 o -9 1 1 231184.52 271387.28 8173.90 o -7 1 1 7087.81 5578.09 360.39 o -5 1 1 23446.20 30562.77 1099.18 o -3 1 1 524180.59 541941.94 18862.50 o -1 1 1 1428036.38 1280804.75 44053.83 o 1 1 1 1033940.06 816088.94 53335.62 o 3 1 1 823538.44 815074.25 34989.51 o 5 1 1 1388558.75 1386203.25 39660.59 o 7 1 1 447133.03 451158.88 13315.69 o 9 1 1 395680.00 442392.72 13171.88 o 11 1 1 86692.79 93374.36 5313.31 o 13 1 1 201.84 310.97 1963.89 o 15 1 1 83269.19 97094.65 7271.27 o 17 1 1 857.72 3457.98 2359.68 o -18 2 1 26504.10 35512.32 4733.70 o -16 2 1 307621.84 381670.19 20669.35 o -14 2 1 18102.42 16929.63 3163.27 o -12 2 1 153290.67 160539.94 6508.74 o -10 2 1 664097.13 721113.56 21061.77 o -8 2 1 12198.16 12898.59 701.26 o -6 2 1 11660.00 19798.58 808.21 o -4 2 1 205.45 1740.27 214.71 o -2 2 1 13616.99 19239.21 1003.72 o 0 2 1 402012.28 349269.81 9970.27 o 2 2 1 323063.25 307590.28 8021.78 o 4 2 1 312496.00 311310.19 13872.44 o 6 2 1 297671.91 278055.53 8276.30 o 8 2 1 138879.31 156072.78 4910.37 o 10 2 1 22888.95 21535.58 1666.68 o 12 2 1 362.32 3509.18 639.04 o 14 2 1 57226.23 67033.98 5739.66 o 16 2 1 83836.69 106442.09 7987.75 o 18 2 1 34150.21 46667.57 5477.86 o -17 3 1 11704.47 13343.48 3234.14 o -15 3 1 196281.58 226394.27 13255.42 o -13 3 1 71074.07 88983.04 6571.38 o -11 3 1 66117.83 67514.51 3192.60 o -9 3 1 606895.38 651663.63 23117.52 o -7 3 1 156.19 775.14 275.28 o -5 3 1 191.24 1552.43 180.86 o -3 3 1 60727.12 71487.98 2287.48 o -1 3 1 42005.37 51085.82 1642.09 o 1 3 1 121614.46 122317.25 4282.84 o 3 3 1 218374.58 202322.64 5450.75 o 5 3 1 130907.65 143763.66 4957.99 o 7 3 1 14354.87 19060.56 1206.22 o 9 3 1 40.61 1453.52 299.31 o 11 3 1 6920.41 7760.92 850.25 o 13 3 1 10669.74 9800.11 1403.72 o 15 3 1 245446.84 295346.31 16500.32 o 17 3 1 117.91 2717.13 2262.93 o -18 4 1 73264.91 89063.76 7320.07 o -16 4 1 266557.03 302617.53 16971.18 o -14 4 1 30232.34 31347.09 3953.86 o -12 4 1 614.53 1471.60 853.07 o -10 4 1 549478.56 592238.25 21225.33 o -8 4 1 64966.02 79575.32 2702.07 o -6 4 1 34743.64 34933.67 1329.26 o -4 4 1 123857.97 133305.55 4008.05 o -2 4 1 106663.94 111839.31 3616.51 o 0 4 1 167842.81 171620.72 5065.11 o 2 4 1 74440.68 64442.24 2127.03 o 4 4 1 138615.72 125744.88 3551.68 o 6 4 1 159864.55 182771.88 5087.77 o 8 4 1 12888.82 13725.55 652.84 o 10 4 1 558.34 1015.33 310.68 o 12 4 1 22551.83 23254.22 1621.15 o 14 4 1 14011.20 18293.34 3211.98 o 16 4 1 141218.67 179900.94 12459.77 o 18 4 1 27989.72 32905.61 5761.92 o -17 5 1 56268.25 72509.59 6403.98 o -15 5 1 345827.81 390934.19 20723.95 o -13 5 1 250108.89 265872.63 10296.49 o -11 5 1 166424.64 169200.81 6822.57 o -9 5 1 652049.13 687474.19 21299.65 o -7 5 1 237519.69 267113.34 7319.74 o -5 5 1 115786.87 136123.38 3932.15 o -3 5 1 7594.82 11469.94 681.37 o -1 5 1 7253.98 10284.79 810.52 o 1 5 1 2611.17 4562.49 394.80 o 3 5 1 511043.03 441332.03 11656.16 o 5 5 1 531.08 3937.97 675.33 o 7 5 1 10582.11 10662.56 645.46 o 9 5 1 105885.48 106283.03 3211.89 o 11 5 1 8922.78 10446.66 1685.18 o 13 5 1 955.27 1050.22 631.82 o 15 5 1 190215.86 239326.92 13909.58 o 17 5 1 27.29 1768.64 2193.92 o -18 6 1 7607.02 9461.81 3003.07 o -16 6 1 36760.84 41190.41 4569.38 o -14 6 1 81915.47 94937.80 6842.64 o -12 6 1 114554.54 117469.82 4345.15 o -10 6 1 7874.71 8775.95 823.84 o -8 6 1 73574.93 75727.96 2400.93 o -6 6 1 67118.58 66525.79 2111.16 o -4 6 1 170426.31 172427.47 4836.71 o -2 6 1 39752.31 37329.85 1256.53 o 0 6 1 1472183.63 1242639.75 29683.45 o 2 6 1 29240.71 22830.93 834.73 o 4 6 1 215.41 2333.22 386.70 o 6 6 1 1196213.50 1187344.75 31120.25 o 8 6 1 5809.51 7524.68 745.91 o 10 6 1 96814.49 95452.59 3620.77 o 12 6 1 29040.84 29962.23 2014.88 o 14 6 1 46581.73 48425.65 2763.84 o 16 6 1 38724.86 49154.59 7757.40 o -17 7 1 3883.16 11264.57 2993.77 o -15 7 1 167.80 291.10 2013.27 o -13 7 1 18.42 1309.04 739.15 o -11 7 1 3111.15 4353.41 750.00 o -9 7 1 13803.63 14085.96 1068.79 o -7 7 1 95.01 1292.43 351.03 o -5 7 1 120708.06 116400.33 3449.62 o -3 7 1 42162.55 42602.56 1463.03 o -1 7 1 9385.40 11359.98 637.66 o 1 7 1 13587.89 13416.97 843.21 o 3 7 1 1543.93 1219.10 480.04 o 5 7 1 8558.52 11355.02 696.08 o 7 7 1 39.04 1671.26 380.49 o 9 7 1 1020.76 3637.97 698.75 o 11 7 1 73247.05 71587.27 2975.67 o 13 7 1 135.00 242.29 692.32 o 15 7 1 514.93 824.19 2003.07 o 17 7 1 26923.44 34758.21 6432.97 o -16 8 1 15387.39 13940.62 4273.51 o -14 8 1 191135.63 198885.97 8138.91 o -12 8 1 25704.86 25869.17 1699.01 o -10 8 1 58028.27 62360.88 2697.49 o -8 8 1 289439.13 303978.84 9834.90 o -6 8 1 247136.05 257645.86 7175.03 o -4 8 1 240784.34 245516.31 6838.26 o -2 8 1 855.49 3461.70 715.29 o 0 8 1 1435919.25 1239520.25 29903.98 o 2 8 1 129624.43 130330.47 3813.53 o 4 8 1 18206.77 22043.47 1109.99 o 6 8 1 3097879.50 3093774.00 80650.12 o 8 8 1 123131.88 129218.73 3926.42 o 10 8 1 35798.00 38514.53 2864.94 o 12 8 1 226149.50 247422.31 11286.31 o 14 8 1 185220.86 194992.67 13367.96 o 16 8 1 27138.39 38305.18 6362.33 o -17 9 1 28076.84 24702.60 5413.78 o -15 9 1 24085.16 32835.89 5590.38 o -13 9 1 81608.30 84482.02 4748.47 o -11 9 1 21262.97 22050.83 1513.50 o -9 9 1 88583.00 89499.40 3527.55 o -7 9 1 2081.90 4175.67 553.42 o -5 9 1 0.68 725.58 435.16 o -3 9 1 78922.23 79567.28 2498.75 o -1 9 1 205252.61 175972.77 4974.22 o 1 9 1 7933.41 7204.27 580.57 o 3 9 1 582137.13 563690.94 15151.20 o 5 9 1 290942.50 326341.00 8990.45 o 7 9 1 366010.03 397969.31 10916.71 o 9 9 1 113981.43 110624.94 4221.74 o 11 9 1 50726.96 48723.93 2673.37 o 13 9 1 27877.85 27998.57 2304.88 o 15 9 1 20674.17 21087.46 3256.85 o 17 9 1 17508.04 20181.86 5328.01 o -16 10 1 56015.88 72917.07 8703.43 o -14 10 1 13177.29 13884.18 1836.31 o -12 10 1 11828.20 12447.04 1356.46 o -10 10 1 156010.33 164007.05 6549.93 o -8 10 1 340875.94 338250.81 12429.54 o -6 10 1 43958.49 45490.77 1740.83 o -4 10 1 50.16 858.68 416.16 o -2 10 1 13661.34 12651.72 702.02 o 0 10 1 48100.97 51259.21 1612.64 o 2 10 1 149320.30 140721.97 4160.07 o 4 10 1 37790.98 33549.02 1529.52 o 6 10 1 1258.28 2772.88 581.99 o 8 10 1 58838.84 57021.52 2894.39 o 10 10 1 32985.86 30880.99 2076.81 o 12 10 1 1658.94 1602.02 981.72 o 14 10 1 153790.48 165056.36 11271.57 o 16 10 1 69401.49 77750.63 9011.20 o -15 11 1 236568.52 232587.92 19344.31 o -13 11 1 99411.89 96642.77 5393.95 o -11 11 1 141140.47 137307.91 5750.01 o -9 11 1 312671.59 327139.03 12067.58 o -7 11 1 151342.86 153774.92 6152.80 o -5 11 1 56263.57 51543.09 2114.26 o -3 11 1 1043.82 1568.20 659.79 o -1 11 1 298104.47 308028.09 8445.77 o 1 11 1 64837.40 65586.81 2218.77 o 3 11 1 83539.97 78265.10 2852.52 o 5 11 1 121840.02 131921.73 5003.81 o 7 11 1 100299.93 104066.38 3682.13 o 9 11 1 12772.73 12956.83 1462.05 o 11 11 1 661.33 2145.74 919.89 o 13 11 1 31705.59 30811.60 2617.13 o 15 11 1 83264.68 86862.83 5168.73 o -14 12 1 20479.95 18341.16 2207.85 o -12 12 1 176971.98 171898.44 7043.98 o -10 12 1 814734.25 839811.50 29459.75 o -8 12 1 24804.03 23169.22 1847.96 o -6 12 1 120691.72 116137.20 4040.82 o -4 12 1 78089.02 79544.97 2933.30 o -2 12 1 20941.69 20542.72 1382.18 o 0 12 1 48251.40 51412.00 2144.00 o 2 12 1 114967.30 108807.85 3410.89 o 4 12 1 336388.06 321840.88 9886.66 o 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