#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/76/2227634.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227634_Fobs loop_ _publ_author_name 'Liu, Meiduo' 'Su, Zhanhua' 'Shang, Yongchen' _publ_section_title ; Tetraimidazolium hexa-\m~4~-oxido-dodeca-\m~2~-oxido-dodecaoxidohexaarsenate(III)hexamolybdenum(VI)cuprate(II) ; _journal_coeditor_code HY2352 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1308 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.747 _cell_angle_gamma 90.000 _cell_length_a 10.5696 _cell_length_b 19.2842 _cell_length_c 10.4678 _exptl_crystal_F_000 1734.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file hy2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 567.74 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1425.46 1744.90 82.20 o 3 0 0 318945.16 249804.50 9726.03 o 4 0 0 297406.75 245705.36 6876.83 o 5 0 0 10888.93 10335.94 250.99 o 6 0 0 1114.44 1030.43 75.85 o 7 0 0 88950.81 85897.00 1124.57 o 8 0 0 12363.82 12640.18 290.67 o 9 0 0 5093.56 4921.76 259.92 o 10 0 0 690.96 628.12 128.40 o 11 0 0 5904.16 6201.81 329.65 o 12 0 0 13.28 39.12 93.25 o 13 0 0 510.02 436.22 153.06 o 1 1 0 46.23 93.97 23.67 o 2 1 0 2244.73 2173.75 80.78 o 3 1 0 22448.23 23176.53 225.82 o 4 1 0 56140.46 54592.99 596.48 o 5 1 0 8325.17 8562.00 134.82 o 6 1 0 15935.62 16439.37 215.92 o 7 1 0 31229.47 31147.27 350.72 o 8 1 0 8053.51 8172.89 195.44 o 9 1 0 178.30 240.32 58.79 o 10 1 0 3571.36 4036.81 183.81 o 11 1 0 9469.94 9812.25 318.31 o 12 1 0 1569.44 1673.55 208.05 o 13 1 0 3.26 -10.32 67.19 o 1 2 0 7753.37 7047.37 98.46 o 2 2 0 27343.33 30106.15 300.91 o 3 2 0 15768.76 14748.25 228.66 o 4 2 0 50342.55 47816.90 374.86 o 5 2 0 285.82 252.35 24.41 o 6 2 0 1064.61 1241.05 56.40 o 7 2 0 23246.25 22824.02 281.72 o 8 2 0 7224.84 7397.93 179.27 o 9 2 0 469.35 465.63 72.47 o 10 2 0 2142.16 2217.84 141.70 o 11 2 0 7764.50 8403.44 274.06 o 12 2 0 950.32 1260.43 166.81 o 13 2 0 21.99 94.39 113.10 o 1 3 0 303.54 353.78 64.20 o 2 3 0 7655.31 8270.69 122.86 o 3 3 0 26017.71 26584.26 248.19 o 4 3 0 20077.79 20087.86 197.22 o 5 3 0 2185.34 2141.33 53.96 o 6 3 0 645.24 777.07 88.45 o 7 3 0 28447.63 27677.35 319.25 o 8 3 0 2612.30 2990.62 122.60 o 9 3 0 11443.10 11145.01 251.89 o 10 3 0 726.05 724.05 93.78 o 11 3 0 16824.51 17438.28 925.45 o 12 3 0 84.89 117.77 70.42 o 13 3 0 2503.05 2993.76 276.64 o 0 4 0 62207.87 64825.88 973.35 o 1 4 0 2460.70 3166.56 56.08 o 2 4 0 2135.33 1798.69 54.11 o 3 4 0 2739.80 3048.66 62.01 o 4 4 0 60.30 70.39 15.15 o 5 4 0 457.36 358.44 26.88 o 6 4 0 1642.14 1552.75 52.56 o 7 4 0 427.72 380.89 40.34 o 8 4 0 92.37 110.30 39.78 o 9 4 0 2058.63 2262.57 111.86 o 10 4 0 806.00 849.04 100.76 o 11 4 0 1128.76 1288.32 166.38 o 12 4 0 1026.32 1105.91 127.47 o 13 4 0 15.19 101.76 118.76 o 1 5 0 44664.02 46763.54 430.17 o 2 5 0 3022.25 3135.62 54.46 o 3 5 0 8686.91 9126.60 135.65 o 4 5 0 15285.05 15745.51 181.59 o 5 5 0 55442.09 53926.38 734.00 o 6 5 0 10748.17 10579.87 142.21 o 7 5 0 2.23 29.92 40.75 o 8 5 0 9673.90 9577.07 274.39 o 9 5 0 17781.33 18391.87 323.51 o 10 5 0 364.56 385.77 78.51 o 11 5 0 133.94 228.88 72.45 o 12 5 0 5697.86 5684.41 240.93 o 0 6 0 28.91 30.74 17.72 o 1 6 0 128790.32 125409.22 1611.36 o 2 6 0 268930.69 252103.47 2189.89 o 3 6 0 17924.17 17090.65 182.24 o 4 6 0 305.08 293.99 26.99 o 5 6 0 73527.42 70119.06 648.98 o 6 6 0 85067.85 80957.75 1002.43 o 7 6 0 25.49 7.62 24.39 o 8 6 0 2543.73 2552.14 109.99 o 9 6 0 12578.30 12423.93 369.57 o 10 6 0 47.14 162.89 50.85 o 11 6 0 160.17 157.95 65.44 o 12 6 0 351.68 280.04 127.27 o 1 7 0 15315.28 16638.07 162.49 o 2 7 0 2568.41 3638.29 138.23 o 3 7 0 11263.76 11036.86 177.15 o 4 7 0 212.61 259.44 37.23 o 5 7 0 171.54 183.51 41.03 o 6 7 0 12515.47 12049.42 207.10 o 7 7 0 3132.32 3163.18 149.23 o 8 7 0 302.68 342.46 95.46 o 9 7 0 3467.72 3591.46 138.02 o 10 7 0 18077.67 18408.16 590.85 o 11 7 0 6.74 0.85 82.77 o 12 7 0 253.62 219.10 117.63 o 0 8 0 6514.37 7669.61 133.08 o 1 8 0 52303.71 53460.76 593.55 o 2 8 0 125879.84 125356.05 1527.57 o 3 8 0 1195.03 1030.88 39.86 o 4 8 0 2989.06 3172.32 73.47 o 5 8 0 42101.26 41801.77 404.40 o 6 8 0 34042.94 33273.09 352.97 o 7 8 0 324.92 358.84 42.60 o 8 8 0 30.99 103.52 41.14 o 9 8 0 10355.17 11126.13 322.26 o 10 8 0 3936.34 4351.51 210.87 o 11 8 0 77.17 8.22 80.22 o 12 8 0 536.30 855.16 183.39 o 1 9 0 4697.25 5149.36 75.65 o 2 9 0 1483.16 1449.29 67.91 o 3 9 0 2576.01 2467.29 61.29 o 4 9 0 4.20 -6.22 16.08 o 5 9 0 26711.23 26602.54 311.05 o 6 9 0 29214.50 28891.77 321.63 o 7 9 0 10.87 28.13 28.70 o 8 9 0 143.89 197.16 65.02 o 9 9 0 27116.41 27419.83 1854.02 o 10 9 0 16125.81 16140.07 491.21 o 11 9 0 0.80 2.76 67.20 o 0 10 0 32910.96 35694.48 911.00 o 1 10 0 7659.37 8219.22 265.15 o 2 10 0 3608.72 3840.48 69.59 o 3 10 0 10131.87 10809.25 126.25 o 4 10 0 5243.02 5497.57 101.70 o 5 10 0 1057.88 1173.18 54.30 o 6 10 0 1180.17 1272.74 76.24 o 7 10 0 5517.61 5405.21 151.27 o 8 10 0 979.80 959.55 132.37 o 9 10 0 1327.40 1903.98 166.38 o 10 10 0 3634.87 3781.23 208.53 o 11 10 0 62.27 -4.74 70.24 o 1 11 0 4248.88 4319.97 73.38 o 2 11 0 312.14 308.35 24.55 o 3 11 0 10022.52 9681.19 169.99 o 4 11 0 3085.20 2807.74 91.93 o 5 11 0 552.62 523.47 54.80 o 6 11 0 4156.86 4018.21 128.15 o 7 11 0 16289.97 16452.27 286.89 o 8 11 0 672.84 818.90 132.79 o 9 11 0 345.51 308.43 87.47 o 10 11 0 1622.51 1818.39 243.48 o 11 11 0 2432.89 3080.73 452.66 o 0 12 0 37724.32 38411.34 496.48 o 1 12 0 836.11 690.58 32.97 o 2 12 0 296.70 598.02 69.47 o 3 12 0 14364.69 14094.37 189.26 o 4 12 0 7876.53 7543.71 133.92 o 5 12 0 119.45 202.49 41.93 o 6 12 0 80.15 106.76 39.10 o 7 12 0 456.43 424.02 95.24 o 8 12 0 32.06 51.33 58.49 o 9 12 0 150.24 182.55 76.14 o 10 12 0 203.37 178.32 82.24 o 11 12 0 1065.15 966.66 141.27 o 1 13 0 17962.71 18575.47 470.69 o 2 13 0 42.12 24.43 25.91 o 3 13 0 9448.51 9897.32 156.11 o 4 13 0 12999.05 12508.19 186.03 o 5 13 0 2920.24 2793.82 106.62 o 6 13 0 5905.89 6121.55 327.09 o 7 13 0 234.37 234.96 72.56 o 8 13 0 5715.01 5575.59 234.07 o 9 13 0 7.93 36.21 66.69 o 10 13 0 6392.80 6390.46 449.12 o 11 13 0 14.20 -25.62 84.39 o 0 14 0 12212.94 12141.42 374.43 o 1 14 0 6025.38 5915.76 125.77 o 2 14 0 523.77 510.02 46.09 o 3 14 0 9655.65 9529.31 165.94 o 4 14 0 12920.17 12721.82 192.35 o 5 14 0 2320.95 2352.06 137.23 o 6 14 0 1036.80 944.79 77.23 o 7 14 0 5410.37 5798.31 332.34 o 8 14 0 6415.89 6317.23 380.67 o 9 14 0 523.48 567.97 167.38 o 10 14 0 28.70 -87.32 89.85 o 11 14 0 211.19 269.27 165.82 o 1 15 0 6144.36 6545.33 195.30 o 2 15 0 590.69 622.81 71.91 o 3 15 0 419.67 431.26 51.69 o 4 15 0 27477.11 26438.45 315.42 o 5 15 0 8459.53 8313.76 192.61 o 6 15 0 1203.13 1004.08 81.08 o 7 15 0 7514.03 7441.65 261.07 o 8 15 0 20768.80 21286.50 491.47 o 9 15 0 818.32 765.87 121.19 o 10 15 0 246.89 317.91 174.32 o 0 16 0 18237.00 17153.89 495.75 o 1 16 0 12072.00 12434.27 288.76 o 2 16 0 7011.56 6646.73 205.41 o 3 16 0 4292.37 4074.70 129.63 o 4 16 0 528.95 452.74 144.27 o 5 16 0 2141.19 2102.75 102.46 o 6 16 0 1341.70 1320.11 91.86 o 7 16 0 116.63 -20.85 89.57 o 8 16 0 1129.07 1267.36 139.73 o 9 16 0 24.30 3.07 86.59 o 10 16 0 45.44 -46.04 73.55 o 1 17 0 847.10 726.63 125.42 o 2 17 0 1608.72 1707.59 116.73 o 3 17 0 649.30 657.68 65.76 o 4 17 0 31.89 108.28 52.80 o 5 17 0 2026.13 2396.42 146.26 o 6 17 0 2725.57 2656.84 175.88 o 7 17 0 80.58 4.47 52.40 o 8 17 0 688.04 638.79 158.02 o 9 17 0 43.74 -67.51 67.51 o 10 17 0 58.52 112.81 145.12 o 0 18 0 3931.00 3642.29 231.58 o 1 18 0 775.65 753.85 88.25 o 2 18 0 28.27 -8.64 47.67 o 3 18 0 846.64 921.24 77.36 o 4 18 0 1906.84 1705.16 128.92 o 5 18 0 1036.62 807.54 103.49 o 6 18 0 2672.35 2489.72 181.26 o 7 18 0 1628.89 1073.13 199.26 o 8 18 0 56.03 159.30 114.80 o 9 18 0 893.76 769.56 200.40 o 1 19 0 388.24 409.55 79.71 o 2 19 0 197.46 154.87 98.50 o 3 19 0 673.34 716.54 74.31 o 4 19 0 2069.46 2058.91 142.95 o 5 19 0 1451.98 1152.78 167.80 o 6 19 0 739.90 671.09 102.18 o 7 19 0 127.45 -62.64 81.63 o 8 19 0 1900.97 2135.48 274.38 o 9 19 0 3.61 29.76 110.54 o 0 20 0 2248.01 2160.14 206.07 o 1 20 0 851.35 970.78 108.88 o 2 20 0 588.09 672.85 147.68 o 3 20 0 813.01 1022.56 116.35 o 4 20 0 427.81 388.52 85.25 o 5 20 0 23.16 37.72 62.23 o 6 20 0 19.59 21.91 72.56 o 7 20 0 1120.56 890.02 202.38 o 8 20 0 375.85 547.90 178.57 o 1 21 0 2211.68 2410.19 285.29 o 2 21 0 3978.94 4227.93 198.27 o 3 21 0 4930.68 4584.25 206.38 o 4 21 0 2579.06 2320.24 281.18 o 5 21 0 143.96 241.06 123.87 o 6 21 0 9941.72 9836.81 327.88 o 7 21 0 347.15 221.66 142.01 o 0 22 0 207.97 392.29 128.68 o 1 22 0 1111.39 1372.57 133.99 o 2 22 0 2438.14 2334.19 162.78 o 3 22 0 23.79 73.57 63.10 o 4 22 0 360.08 418.79 93.13 o 5 22 0 689.54 526.44 196.71 o 6 22 0 146.54 160.15 134.92 o 1 23 0 1162.31 1080.44 129.85 o 2 23 0 728.34 737.98 115.95 o 3 23 0 1081.87 857.35 124.12 o 4 23 0 984.93 808.81 124.63 o 5 23 0 57.38 2.85 71.55 o 0 24 0 6.96 -30.61 102.61 o 1 24 0 2962.52 3190.40 362.81 o 2 24 0 5477.54 5201.08 241.84 o 3 24 0 24.23 -38.71 73.32 o 4 24 0 87.12 -21.45 82.20 o 1 25 0 38.24 28.63 121.88 o 2 25 0 97.74 146.11 86.00 o 3 25 0 0.89 70.93 75.61 o -13 1 1 704.98 647.98 112.87 o -12 1 1 2199.51 2271.06 157.64 o -11 1 1 1807.99 1948.57 172.34 o -10 1 1 3158.74 2952.14 185.80 o -9 1 1 12078.25 11541.58 203.09 o -8 1 1 1465.80 1487.43 71.35 o -7 1 1 8335.28 8412.93 189.42 o -6 1 1 8248.88 8787.75 163.93 o -5 1 1 7474.73 8049.54 138.16 o -4 1 1 1370.62 1057.78 56.17 o -3 1 1 326.92 356.09 23.85 o -2 1 1 8762.26 10206.63 158.26 o -1 1 1 27787.30 27397.18 531.18 o 0 1 1 129107.05 116602.71 2410.43 o 2 1 1 17008.54 18766.81 206.82 o 3 1 1 72936.73 68219.98 556.62 o 4 1 1 66498.55 63769.75 517.55 o 5 1 1 5323.61 5420.67 176.33 o 6 1 1 12.91 38.13 24.48 o 7 1 1 19275.94 18745.06 409.52 o 8 1 1 159.41 216.32 53.90 o 9 1 1 3997.02 4354.34 436.51 o 10 1 1 41.90 21.75 45.96 o 11 1 1 1780.87 2256.31 160.31 o 12 1 1 45.72 33.19 64.20 o -13 2 1 46.70 8.34 67.46 o -12 2 1 487.13 373.44 133.79 o -11 2 1 27.72 -36.10 51.80 o -10 2 1 3536.66 3581.76 136.59 o -9 2 1 23.34 -1.69 32.22 o -8 2 1 4063.80 3902.72 107.91 o -7 2 1 324.95 469.96 72.74 o -6 2 1 4456.64 4490.02 100.89 o -5 2 1 3516.08 3395.51 87.63 o -4 2 1 5208.33 4931.42 87.97 o -3 2 1 586.33 693.99 29.90 o -2 2 1 435.89 469.35 20.30 o -1 2 1 144.13 134.06 12.33 o 1 2 1 105.92 79.82 14.68 o 2 2 1 506.76 476.18 24.06 o 3 2 1 41011.83 40361.05 354.87 o 4 2 1 46085.91 49117.69 416.08 o 5 2 1 327.97 440.51 30.24 o 6 2 1 18205.05 18090.13 227.94 o 7 2 1 57703.39 56815.53 654.49 o 8 2 1 1.41 47.50 47.05 o 9 2 1 911.34 1018.02 102.87 o 10 2 1 16500.64 17259.01 400.35 o 11 2 1 16385.70 17533.47 423.97 o 12 2 1 1714.64 2248.54 169.67 o -13 3 1 1657.73 1868.10 278.20 o -12 3 1 1874.38 1769.54 221.66 o -11 3 1 0.72 -16.16 48.51 o -10 3 1 396.52 316.16 59.31 o -9 3 1 4990.34 4664.71 147.12 o -8 3 1 764.96 855.12 58.60 o -7 3 1 5.06 108.10 63.78 o -6 3 1 6824.28 7136.72 105.80 o -5 3 1 11484.77 12397.63 139.69 o -4 3 1 360.98 505.27 30.60 o -3 3 1 157.34 200.81 19.16 o -2 3 1 45156.45 47394.18 665.43 o -1 3 1 24171.05 26367.88 435.94 o 0 3 1 116.21 106.21 14.46 o 1 3 1 25904.92 27322.50 519.25 o 2 3 1 19947.73 21370.25 421.54 o 3 3 1 2905.96 3201.42 64.78 o 4 3 1 14460.80 15125.74 178.99 o 5 3 1 307.76 380.55 28.34 o 6 3 1 3877.24 4199.53 87.81 o 7 3 1 2896.35 3043.67 111.22 o 8 3 1 6586.88 7115.51 206.00 o 9 3 1 1819.89 1929.42 155.61 o 10 3 1 4067.26 4659.37 269.70 o 11 3 1 10408.66 10525.59 709.75 o 12 3 1 4265.06 4880.24 232.19 o -12 4 1 340.06 274.76 80.35 o -11 4 1 178.22 75.29 93.68 o -10 4 1 630.55 506.21 126.26 o -9 4 1 99.81 104.15 42.05 o -8 4 1 3976.67 3719.72 164.88 o -7 4 1 2562.56 2520.23 81.53 o -6 4 1 1999.43 1866.02 54.50 o -5 4 1 1782.92 1749.08 47.60 o -4 4 1 76.54 95.30 15.52 o -3 4 1 2106.03 2232.98 58.73 o -2 4 1 14516.84 16261.06 180.79 o -1 4 1 90.64 176.64 54.28 o 0 4 1 575.61 609.73 65.15 o 1 4 1 30242.88 31317.11 476.71 o 2 4 1 6581.16 6896.97 156.30 o 3 4 1 28.68 104.17 17.99 o 4 4 1 4576.95 4261.23 102.69 o 5 4 1 73947.19 72696.36 754.42 o 6 4 1 14090.88 14337.65 221.25 o 7 4 1 4428.45 4756.31 113.36 o 8 4 1 22515.91 22498.41 352.23 o 9 4 1 36721.25 36393.69 734.69 o 10 4 1 203.95 73.27 81.07 o 11 4 1 569.66 523.27 97.74 o 12 4 1 17495.54 18054.21 1208.90 o -12 5 1 16.71 -66.04 75.96 o -11 5 1 2732.90 3117.94 164.61 o -10 5 1 4382.74 4333.28 151.83 o -9 5 1 33.71 67.90 39.77 o -8 5 1 1969.66 1827.90 93.64 o -7 5 1 6823.40 7423.77 140.40 o -6 5 1 1320.77 1342.19 48.41 o -5 5 1 3652.09 3886.70 80.35 o -4 5 1 7646.76 8090.99 123.06 o -3 5 1 13842.79 13634.98 146.97 o -2 5 1 8350.08 8257.74 107.88 o -1 5 1 8785.53 9659.49 154.86 o 0 5 1 13255.42 15406.39 180.31 o 1 5 1 51673.11 50659.95 793.32 o 2 5 1 5092.66 4846.57 118.48 o 3 5 1 16982.16 18122.40 367.19 o 4 5 1 2275.72 2114.94 92.75 o 5 5 1 41319.02 40130.91 391.10 o 6 5 1 2936.29 2914.02 85.07 o 7 5 1 1450.95 1495.21 69.13 o 8 5 1 6116.33 6137.75 241.98 o 9 5 1 8558.98 8302.13 476.33 o 10 5 1 190.25 238.84 71.24 o 11 5 1 535.73 587.49 247.02 o 12 5 1 1017.03 1209.69 139.54 o -12 6 1 1364.11 1584.75 214.00 o -11 6 1 27.95 96.08 62.02 o -10 6 1 4242.55 4157.80 150.47 o -9 6 1 737.06 841.43 75.76 o -8 6 1 1.79 21.51 33.58 o -7 6 1 2862.88 2893.80 105.53 o -6 6 1 17144.45 16791.23 235.32 o -5 6 1 2246.23 2229.22 61.42 o -4 6 1 89.79 127.67 19.43 o -3 6 1 10767.71 10194.07 141.74 o -2 6 1 11681.08 11574.28 197.78 o -1 6 1 8159.00 9067.79 208.90 o 0 6 1 4427.24 4622.42 96.30 o 1 6 1 47326.27 47058.62 629.59 o 2 6 1 13016.48 12880.32 259.42 o 3 6 1 801.14 617.11 51.67 o 4 6 1 22970.90 23278.77 278.91 o 5 6 1 57873.76 57443.43 523.09 o 6 6 1 31907.49 31886.63 452.39 o 7 6 1 1371.57 1311.51 66.62 o 8 6 1 9279.46 9614.16 216.27 o 9 6 1 13811.92 14588.02 287.32 o 10 6 1 1201.69 1458.13 339.14 o 11 6 1 1035.32 1243.91 129.47 o 12 6 1 5757.47 5694.72 363.95 o -12 7 1 5580.08 5420.06 342.97 o -11 7 1 88.64 64.13 111.39 o -10 7 1 270.81 361.74 84.51 o -9 7 1 7115.23 7347.84 300.76 o -8 7 1 123.09 118.20 41.85 o -7 7 1 1027.34 1071.28 70.49 o -6 7 1 10457.20 10055.70 171.05 o -5 7 1 3829.23 3669.13 80.47 o -4 7 1 2992.10 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