#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/55/2205566.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_2205566_Fobs loop_ _publ_author_name 'Tan, Xue-Jie' 'Sun, Si-Xiu' 'Ma, Jian-Ping' 'Liu, Shu-Lian' 'Xing, Dian-Xiang' _publ_section_title ; Tetrakis(1,4-dimethylpyridinium) dodecamolybdophosphate nitrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m711 _journal_page_last m713 _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 109.679 _cell_angle_gamma 90.000 _cell_length_a 24.2712 _cell_length_b 11.2002 _cell_length_c 23.3158 _exptl_crystal_F_000 4424.00 _reflns_d_resolution_high 0.7800 _[local]_cod_data_source_file ob6490Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50107dm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1232.73 _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 1519635.38 1220569.13 11776.62 o 4 0 0 46381.20 49552.89 1401.24 o 6 0 0 351322.44 403705.16 5234.83 o 8 0 0 16972.13 14671.38 1353.09 o 10 0 0 327.59 101.31 575.74 o 12 0 0 999156.69 1034634.63 12408.53 o 14 0 0 733108.63 734669.31 11036.38 o 16 0 0 48027.99 49919.00 3347.12 o 18 0 0 21.17 2083.30 1489.51 o 20 0 0 1272.82 2294.94 1988.01 o 22 0 0 750.97 3547.73 1999.05 o 24 0 0 33137.73 33477.18 2490.33 o 26 0 0 102430.83 92125.58 7489.66 o 28 0 0 2708.35 6474.72 1860.69 o 1 1 0 2238.82 1732.24 315.96 o 3 1 0 3267.02 2651.22 234.23 o 5 1 0 212.11 2005.06 577.75 o 7 1 0 7977.66 9637.30 1072.74 o 9 1 0 698.30 1190.46 456.84 o 11 1 0 28515.65 26870.10 1449.46 o 13 1 0 45574.99 45174.82 2803.98 o 15 1 0 14835.62 13988.20 1524.53 o 17 1 0 1238.13 1491.77 916.55 o 19 1 0 2475.27 2327.82 1224.72 o 21 1 0 3227.63 3348.19 1097.39 o 23 1 0 3070.10 3101.76 1174.49 o 25 1 0 14442.73 17131.58 1826.79 o 27 1 0 8158.61 9969.22 1442.80 o 29 1 0 489.47 1438.22 1318.56 o 0 2 0 5308.44 1697.66 1284.10 o 4 2 0 97086.11 50499.96 34672.45 o 6 2 0 193220.05 195121.03 2075.09 o 8 2 0 3647.56 4397.87 503.38 o 10 2 0 69639.62 68548.81 1593.75 o 12 2 0 3583.88 2632.40 613.59 o 14 2 0 5365.17 4945.39 833.44 o 16 2 0 82643.09 82414.32 2985.96 o 18 2 0 165.24 -88.31 752.34 o 20 2 0 8852.79 7601.69 1575.08 o 22 2 0 6119.02 8804.46 1395.41 o 24 2 0 2720.83 2427.10 1154.85 o 26 2 0 3847.62 3250.88 1321.19 o 28 2 0 4378.89 6453.68 1549.08 o 1 3 0 3608.15 4309.91 438.39 o 3 3 0 360.26 891.29 427.52 o 5 3 0 11124.93 6399.20 2914.83 o 7 3 0 4001.13 4313.56 459.23 o 11 3 0 1196.62 3040.34 580.53 o 13 3 0 15688.83 15108.40 1105.20 o 15 3 0 16169.08 19044.61 1315.94 o 19 3 0 7187.34 9570.92 1328.69 o 21 3 0 382.11 2476.12 1041.77 o 23 3 0 604.08 559.11 1017.31 o 25 3 0 4940.95 6423.10 1412.43 o 27 3 0 6266.48 7235.34 1896.05 o 0 4 0 89276.69 98678.77 1839.23 o 2 4 0 13195.60 14115.18 463.42 o 6 4 0 29440.53 28288.05 913.86 o 8 4 0 10432.35 5642.48 4210.02 o 10 4 0 35092.38 40635.88 1384.17 o 12 4 0 36734.64 38813.77 1518.62 o 14 4 0 32367.34 27864.22 1935.53 o 16 4 0 2417.52 2516.76 795.37 o 18 4 0 9823.03 9213.64 1274.43 o 20 4 0 16951.91 17317.76 1606.63 o 22 4 0 2275.05 3822.85 1189.82 o 24 4 0 95.71 1415.50 1370.30 o 26 4 0 5957.48 6628.84 1843.92 o 28 4 0 960.33 1775.37 2302.97 o 1 5 0 1839.78 1201.35 289.49 o 3 5 0 1653.77 1400.92 217.36 o 5 5 0 793.77 1816.21 294.96 o 7 5 0 10143.31 10803.17 749.79 o 9 5 0 1468.30 2025.03 501.70 o 11 5 0 13034.78 7139.71 4033.73 o 13 5 0 6821.04 9665.71 1010.77 o 15 5 0 7.30 670.16 634.11 o 17 5 0 263.17 2956.97 2474.99 o 19 5 0 2160.69 3042.70 1312.12 o 21 5 0 3555.60 5647.13 3116.93 o 23 5 0 245.28 312.09 1209.83 o 25 5 0 3396.66 4643.21 1674.19 o 27 5 0 119.62 3359.16 2222.72 o 0 6 0 75201.09 78734.06 1952.83 o 2 6 0 103705.08 119785.85 1458.67 o 4 6 0 34001.57 32113.05 812.40 o 6 6 0 406382.72 418720.41 3265.48 o 8 6 0 171506.63 177079.11 2608.09 o 10 6 0 5522.23 7246.20 1220.40 o 12 6 0 30700.04 33444.16 2851.63 o 14 6 0 42982.18 42957.68 2374.91 o 16 6 0 13834.30 12223.52 1768.58 o 18 6 0 43304.23 38573.12 2752.33 o 20 6 0 70448.74 63963.20 3186.76 o 22 6 0 1369.12 1857.19 1315.09 o 24 6 0 2530.14 4348.28 1593.64 o 26 6 0 90.06 2056.22 2097.34 o 3 7 0 8432.29 9086.17 706.90 o 5 7 0 15673.51 17951.90 1150.07 o 9 7 0 9738.41 10870.11 1962.94 o 11 7 0 21.34 1297.72 830.87 o 13 7 0 220.77 -7.02 1279.87 o 15 7 0 379.48 2473.88 1182.97 o 17 7 0 11289.21 16661.40 2005.74 o 21 7 0 1011.11 3455.40 1402.20 o 23 7 0 122.59 9.42 1490.01 o 25 7 0 1009.93 440.33 1990.02 o 0 8 0 23820.98 23573.85 1426.72 o 2 8 0 47103.29 51969.29 1406.84 o 4 8 0 12466.59 12828.46 849.07 o 6 8 0 6639.62 7945.49 881.97 o 8 8 0 4944.67 6831.04 1264.09 o 10 8 0 50737.22 41968.29 2700.67 o 12 8 0 20820.05 21434.49 1935.58 o 14 8 0 7169.08 9895.93 2344.09 o 16 8 0 4686.27 5137.73 1471.99 o 18 8 0 1843.43 4045.99 1416.32 o 20 8 0 337.61 3795.14 1423.73 o 22 8 0 9465.92 11831.43 3812.03 o 24 8 0 7395.45 8536.24 2078.79 o 1 9 0 8890.85 7250.30 907.94 o 3 9 0 9862.77 6614.50 940.88 o 5 9 0 39.45 660.86 646.10 o 7 9 0 24.01 455.54 888.41 o 9 9 0 0.81 2318.99 1079.08 o 11 9 0 1197.67 1654.67 963.90 o 13 9 0 1801.92 4114.96 3207.70 o 15 9 0 7144.39 10594.74 1750.46 o 17 9 0 61.73 509.41 1104.53 o 19 9 0 3.03 -329.28 1213.17 o 21 9 0 1126.68 4382.65 1527.90 o 0 10 0 165552.86 150351.80 5916.90 o 2 10 0 51149.40 47936.34 2520.51 o 4 10 0 168.31 689.51 902.47 o 6 10 0 886.23 1314.50 963.48 o 8 10 0 140.03 -244.69 922.79 o 10 10 0 12803.77 14417.07 2769.88 o 12 10 0 64247.96 52922.67 2819.88 o 14 10 0 39482.81 37803.79 2493.27 o 16 10 0 925.19 3075.63 1351.09 o 18 10 0 96.25 2067.64 1212.20 o 20 10 0 88.60 2844.76 1456.89 o 1 11 0 772.55 4142.25 1197.71 o 3 11 0 422.92 658.43 931.43 o 5 11 0 1992.14 2757.86 1147.10 o 7 11 0 1358.60 2919.89 1164.45 o 9 11 0 879.17 2839.14 1161.28 o 11 11 0 4647.35 5959.88 1463.92 o 13 11 0 1581.79 3850.39 1286.53 o 15 11 0 49.74 50.15 1543.67 o 17 11 0 588.91 4682.91 1478.69 o 0 12 0 505.24 1696.13 1445.37 o 2 12 0 805.03 3608.05 1207.27 o 4 12 0 3294.38 4819.29 1305.45 o 6 12 0 600.86 4266.58 1295.98 o 8 12 0 3340.94 3133.68 1205.65 o 10 12 0 7521.04 10977.91 2070.76 o 12 12 0 578.99 1409.33 1139.94 o 14 12 0 22.78 2610.90 1229.78 o 1 13 0 4484.42 8348.97 1733.75 o 3 13 0 4101.13 2680.42 1323.96 o 5 13 0 397.96 1373.30 1192.19 o 7 13 0 69.58 1239.74 1128.77 o 9 13 0 86.99 3389.18 1247.91 o 11 13 0 757.57 3232.03 1360.62 o 0 14 0 28681.37 21172.04 3379.22 o 2 14 0 7417.96 6406.58 1595.96 o 4 14 0 1540.92 2376.13 1374.69 o 6 14 0 5437.83 4677.15 2093.33 o -29 1 1 5462.40 6427.92 1623.65 o -27 1 1 11606.44 11606.90 1784.93 o -25 1 1 9842.25 12710.84 1688.70 o -23 1 1 7846.52 8749.89 1410.49 o -21 1 1 2721.96 4188.71 1476.63 o -19 1 1 904.36 2815.46 1240.19 o -17 1 1 29444.22 30804.21 2075.42 o -15 1 1 20886.01 23507.08 1851.19 o -13 1 1 164240.61 150951.05 3406.13 o -11 1 1 24336.20 24348.76 1867.15 o -9 1 1 47613.13 44802.07 2092.33 o -7 1 1 20377.90 16203.54 972.03 o -5 1 1 286505.31 353694.91 3794.48 o -3 1 1 5616.89 3761.29 323.91 o -1 1 1 545532.19 631781.94 2820.97 o 1 1 1 291948.13 341062.69 8471.78 o 3 1 1 170478.20 215513.63 6697.26 o 5 1 1 113134.41 129682.69 2146.57 o 7 1 1 41159.10 40057.48 1865.26 o 9 1 1 41175.43 42830.16 1502.31 o 11 1 1 32017.79 31502.58 1558.87 o 13 1 1 297206.41 301690.59 4719.36 o 15 1 1 3874.76 5275.20 939.82 o 17 1 1 25894.22 24417.40 1502.36 o 19 1 1 65.41 700.74 891.98 o 21 1 1 4238.76 6545.27 1245.65 o 23 1 1 173.21 -231.06 832.15 o 25 1 1 28421.13 29409.17 1819.53 o 27 1 1 1852.80 4744.01 1690.23 o -28 2 1 1587.90 2550.20 1302.43 o -26 2 1 335.31 2350.46 1200.88 o -24 2 1 20.20 956.17 1033.50 o -22 2 1 560.62 500.34 1035.79 o -20 2 1 2.06 -882.79 882.79 o -18 2 1 87.77 523.52 925.32 o -16 2 1 1421.21 1865.75 1016.53 o -14 2 1 3214.68 2825.18 995.40 o -12 2 1 372.46 534.50 642.51 o -10 2 1 9506.33 9173.42 951.75 o -8 2 1 41.99 652.11 427.81 o -6 2 1 64165.01 45079.52 4280.45 o -4 2 1 35104.48 27963.03 1248.53 o -2 2 1 7536.89 5040.58 405.68 o 0 2 1 2012.20 1679.77 215.28 o 2 2 1 887.63 567.13 167.05 o 6 2 1 80317.97 68348.98 2631.38 o 8 2 1 10569.91 8483.12 752.63 o 10 2 1 2102.08 2661.47 492.74 o 12 2 1 12711.94 14357.67 1028.81 o 14 2 1 3448.34 2990.18 782.07 o 16 2 1 3.52 1981.41 726.52 o 18 2 1 16268.07 17851.88 1514.12 o 20 2 1 22606.32 23602.20 1909.12 o 22 2 1 3755.63 3987.58 1154.43 o 24 2 1 3663.17 3887.90 1282.71 o 26 2 1 3361.77 2425.20 1084.35 o 28 2 1 0.00 1665.62 1663.86 o -27 3 1 10030.40 11784.50 2000.69 o -25 3 1 2790.13 4226.58 1252.25 o -23 3 1 417.00 412.59 1026.77 o -21 3 1 20587.67 22648.89 2486.02 o -19 3 1 71329.36 65097.48 4721.63 o -17 3 1 5807.58 6769.77 982.78 o -15 3 1 2946.05 4222.78 889.30 o -13 3 1 44576.99 46630.36 1626.59 o -11 3 1 8557.20 10382.77 1000.84 o -9 3 1 12121.97 11510.05 753.53 o -7 3 1 196166.72 196497.38 3112.82 o -5 3 1 169217.56 174355.27 1880.74 o -1 3 1 70417.75 68144.22 929.96 o 1 3 1 1293.88 2038.18 917.97 o 3 3 1 2491.57 1413.26 1599.13 o 5 3 1 217457.73 205816.17 18448.21 o 7 3 1 199463.75 196000.11 3674.11 o 9 3 1 257.63 479.12 375.81 o 11 3 1 2022.33 2522.64 617.50 o 13 3 1 4412.68 7233.55 916.04 o 15 3 1 3834.74 4519.30 888.92 o 17 3 1 37139.45 35329.26 1729.77 o 19 3 1 100286.27 91645.65 3628.64 o 21 3 1 7602.77 6252.62 1264.56 o 23 3 1 3136.71 3927.89 1231.15 o 25 3 1 2120.78 3402.02 1344.67 o 27 3 1 13.57 1446.37 1334.34 o -28 4 1 5432.31 5212.47 1785.10 o -26 4 1 18009.72 14993.65 2234.64 o -24 4 1 6098.94 4861.68 1420.91 o -22 4 1 748.81 1227.51 1882.19 o -20 4 1 37082.69 34618.61 1935.10 o -18 4 1 66835.02 62309.62 2608.19 o -16 4 1 2187.14 4055.80 862.92 o -14 4 1 144603.78 140712.42 8692.07 o -12 4 1 77382.93 70274.73 3032.33 o -10 4 1 125.55 341.91 455.55 o -8 4 1 27419.26 28728.09 1976.17 o -6 4 1 50543.42 37176.55 1304.54 o -4 4 1 1533.67 810.20 304.90 o -2 4 1 167931.31 125797.56 3126.98 o 4 4 1 395.55 836.61 377.78 o 6 4 1 17382.96 6930.07 5694.09 o 8 4 1 7350.08 7224.74 667.22 o 10 4 1 46107.07 43213.34 2329.75 o 12 4 1 69659.71 73360.34 2023.14 o 14 4 1 13071.56 14097.12 1183.49 o 16 4 1 3303.46 4817.16 956.78 o 18 4 1 0.70 446.20 921.22 o 20 4 1 727.39 980.45 977.75 o 22 4 1 1895.94 2818.22 1560.90 o 24 4 1 7879.84 9517.92 1897.74 o 26 4 1 1382.38 1990.02 2216.71 o -27 5 1 608.85 773.74 1452.19 o -25 5 1 3737.46 4080.78 1618.05 o -23 5 1 12825.86 8759.99 1726.95 o -21 5 1 9.86 -311.81 1587.30 o -19 5 1 598.01 -297.33 1086.00 o -17 5 1 54704.66 45835.01 2571.56 o -15 5 1 41680.94 40194.95 1678.82 o -13 5 1 113.82 22.65 482.47 o -11 5 1 41746.43 39424.48 2003.06 o -9 5 1 66548.34 70526.13 2624.52 o -7 5 1 1500.83 1995.00 395.46 o -5 5 1 18039.37 19778.31 591.24 o -3 5 1 91670.72 103696.77 1155.34 o 1 5 1 42838.01 53579.99 4525.92 o 3 5 1 91917.35 103718.23 1356.25 o 5 5 1 13211.66 11040.41 768.83 o 7 5 1 36974.72 34132.19 6549.96 o 9 5 1 101128.67 99054.61 2770.71 o 11 5 1 1319.03 1972.19 693.88 o 13 5 1 12239.66 14679.34 1181.99 o 15 5 1 29163.78 34152.93 1649.20 o 17 5 1 18351.94 16787.25 1993.83 o 19 5 1 131.96 200.60 1062.82 o 21 5 1 4872.52 6781.99 2725.24 o 23 5 1 4403.36 3381.85 1427.72 o 25 5 1 2307.81 2325.03 2058.23 o 27 5 1 151.61 -680.06 2063.24 o -26 6 1 5960.95 9936.22 2010.39 o -24 6 1 3927.51 3478.96 1447.59 o -22 6 1 13143.35 11612.71 3218.23 o -20 6 1 28327.13 32960.80 2476.30 o -18 6 1 2453.87 2023.05 2026.63 o -16 6 1 1912.18 2233.38 1302.69 o -14 6 1 14222.54 17872.96 2384.21 o -12 6 1 56868.19 54099.64 3439.40 o -10 6 1 922.98 2242.10 940.08 o -8 6 1 69208.32 65978.41 4764.91 o -6 6 1 16118.71 16464.17 636.77 o -4 6 1 9070.78 8246.24 528.53 o -2 6 1 18344.56 19464.01 583.07 o 0 6 1 67112.29 56371.84 1337.82 o 2 6 1 27515.13 28303.46 1575.28 o 4 6 1 20474.30 17146.43 766.31 o 8 6 1 20715.32 24269.58 1792.48 o 10 6 1 8921.92 7432.55 1756.09 o 12 6 1 1214.55 2710.20 1430.33 o 14 6 1 12934.67 18386.16 2382.21 o 16 6 1 201.27 -319.28 1012.13 o 18 6 1 2911.40 2493.03 1217.93 o 20 6 1 12477.59 14942.84 2219.71 o 22 6 1 2451.42 4096.64 1457.20 o 24 6 1 435.20 1541.66 1897.74 o 26 6 1 474.09 4485.57 2394.24 o -25 7 1 315.33 -528.71 1374.21 o -23 7 1 54.71 2615.14 1520.01 o -21 7 1 27246.77 24696.53 2448.55 o -19 7 1 65662.78 57469.87 3025.40 o -17 7 1 4565.86 7316.00 1572.58 o -15 7 1 3596.80 5556.62 1471.35 o -13 7 1 2721.76 3846.64 1700.14 o -11 7 1 11902.71 12945.58 1535.68 o -9 7 1 67812.04 68159.16 2634.87 o -7 7 1 396560.97 412559.50 14545.43 o -5 7 1 162019.25 157694.91 3555.71 o -3 7 1 7878.84 6672.22 623.60 o -1 7 1 36998.95 29321.47 7372.47 o 1 7 1 29586.45 25975.65 839.49 o 3 7 1 6215.81 5244.94 495.60 o 5 7 1 323071.25 339622.38 6183.04 o 7 7 1 331512.94 326142.44 4612.25 o 9 7 1 4125.74 5585.71 1128.77 o 11 7 1 42963.65 39820.09 2179.71 o 13 7 1 17386.31 12125.68 2410.29 o 15 7 1 3171.80 4731.71 1926.33 o 17 7 1 54327.80 52886.93 2827.13 o 19 7 1 112140.47 95147.77 3755.14 o 21 7 1 11919.57 13166.44 2104.87 o 23 7 1 4319.50 3772.41 2183.61 o 25 7 1 1372.82 4094.39 2285.91 o -24 8 1 212.07 -483.02 3365.68 o -22 8 1 0.30 1026.29 1299.64 o -20 8 1 1261.92 2874.87 1623.91 o -18 8 1 9409.16 11599.97 1809.55 o -16 8 1 55.95 831.49 1098.36 o -14 8 1 5999.92 5340.15 1917.80 o -12 8 1 0.13 -396.74 846.85 o -10 8 1 1584.69 4448.56 1594.32 o -8 8 1 595.79 607.33 828.90 o -6 8 1 8338.68 7427.85 912.27 o -4 8 1 3932.54 4574.37 763.61 o -2 8 1 8278.07 7193.53 672.64 o 0 8 1 1819.97 2141.87 498.78 o 2 8 1 1100.53 815.75 418.93 o 4 8 1 11283.99 10425.16 939.32 o 6 8 1 4093.09 3079.57 670.20 o 10 8 1 3792.62 5088.82 1229.33 o 12 8 1 344.72 335.19 931.91 o 14 8 1 12446.47 13917.54 1803.99 o 16 8 1 1272.76 -886.12 1797.94 o 18 8 1 13652.38 14492.31 2022.10 o 20 8 1 3699.39 3908.16 1434.75 o 22 8 1 1102.26 2025.30 1669.05 o -23 9 1 1087.78 2821.09 1458.61 o -21 9 1 314.64 4463.46 1541.16 o -19 9 1 3.42 579.46 1119.90 o -17 9 1 1063.32 3095.20 1321.38 o -15 9 1 4429.88 9455.60 2369.17 o -13 9 1 32036.58 31208.03 2231.75 o -11 9 1 977.83 2640.42 1394.72 o -9 9 1 8838.78 8179.26 1489.15 o -7 9 1 16888.37 18321.28 1847.81 o -5 9 1 18195.07 16884.96 1307.63 o -3 9 1 235.56 153.38 602.80 o -1 9 1 90004.55 87066.32 2292.02 o 1 9 1 55837.45 52733.50 1809.27 o 3 9 1 1858.77 1380.29 655.37 o 5 9 1 24656.99 24899.92 1888.37 o 7 9 1 25359.40 23312.97 1888.03 o 9 9 1 7061.11 5652.52 1293.02 o 11 9 1 16128.14 20631.41 2010.03 o 13 9 1 54154.95 46145.37 3255.85 o 15 9 1 4083.39 6293.56 1545.20 o 17 9 1 1096.25 4168.64 1294.67 o 19 9 1 3486.70 4792.33 1593.32 o 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