#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211416.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_2211416_Fobs loop_ _publ_author_name 'Liu, Bo' 'Zhou, Shi' 'Li, Chuan-Bi' 'Zhang, Hong-Gang' _publ_section_title ; Poly[bis(imidazolium) hexahydroxooctadecaoxodisodiohexamolybdonickelate dihydrate] ; _journal_coeditor_code HB2183 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3188 _journal_page_last m3190 _journal_volume 62 _journal_year 2006 _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 102.874 _cell_angle_gamma 90.000 _cell_length_a 7.1305 _cell_length_b 14.0039 _cell_length_c 14.7479 _exptl_crystal_F_000 1188.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb2183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.99 _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 1 0 0 487.80 525.73 23.37 o 2 0 0 7781.75 7955.73 307.47 o 3 0 0 34919.20 36300.81 1379.84 o 4 0 0 2316.48 2548.98 110.08 o 5 0 0 490.78 544.30 37.17 o 6 0 0 2246.98 2200.89 74.37 o 7 0 0 1006.56 974.47 44.51 o 8 0 0 395.56 418.71 45.05 o 1 1 0 8202.45 9319.08 253.52 o 2 1 0 57182.63 61973.42 1344.15 o 3 1 0 41.85 157.57 12.54 o 4 1 0 70.13 82.03 14.11 o 5 1 0 2041.30 1993.05 53.46 o 6 1 0 5704.07 5597.90 134.51 o 7 1 0 432.97 420.24 27.76 o 8 1 0 4218.99 4206.58 134.81 o 0 2 0 65.47 573.58 25.63 o 1 2 0 6165.48 6337.22 142.25 o 2 2 0 17.25 55.44 4.87 o 3 2 0 879.81 1212.64 37.75 o 4 2 0 2764.65 2855.84 85.74 o 5 2 0 25419.05 27554.86 604.35 o 6 2 0 8798.89 8912.85 251.51 o 7 2 0 684.64 731.50 37.20 o 8 2 0 11784.92 11999.86 340.65 o 1 3 0 4685.23 5059.44 98.65 o 2 3 0 4.52 52.19 13.66 o 3 3 0 5968.49 6019.25 135.78 o 4 3 0 1414.70 1536.76 41.04 o 5 3 0 793.12 773.17 27.25 o 6 3 0 56.25 57.47 14.30 o 7 3 0 394.32 408.34 27.49 o 8 3 0 475.89 478.66 34.02 o 0 4 0 27958.33 25787.39 605.16 o 1 4 0 9513.20 9836.44 199.31 o 2 4 0 357.27 362.89 10.33 o 3 4 0 27502.79 29746.01 646.98 o 4 4 0 1480.18 1397.76 38.21 o 5 4 0 7873.02 7845.62 221.10 o 6 4 0 2653.44 2714.70 88.99 o 7 4 0 44.18 51.47 14.64 o 8 4 0 5063.42 5013.54 156.64 o 1 5 0 7117.27 7461.75 128.89 o 2 5 0 26.75 111.10 13.23 o 3 5 0 43621.64 46967.60 1241.25 o 4 5 0 864.04 859.43 34.19 o 5 5 0 274.44 368.18 23.36 o 6 5 0 6374.32 6752.19 290.03 o 7 5 0 400.70 452.44 30.54 o 8 5 0 1790.05 1758.71 70.26 o 0 6 0 24700.13 21804.61 477.09 o 1 6 0 8143.56 7940.24 125.73 o 2 6 0 499.71 536.19 19.44 o 3 6 0 30853.45 32099.11 853.13 o 4 6 0 352.79 356.40 20.60 o 5 6 0 3034.70 3133.51 98.28 o 6 6 0 8.53 38.79 13.71 o 7 6 0 2992.40 3140.48 104.39 o 8 6 0 246.18 270.62 29.31 o 1 7 0 7780.15 7423.19 118.55 o 2 7 0 40074.82 41815.44 783.36 o 3 7 0 29371.10 30559.68 813.66 o 4 7 0 603.19 590.72 42.51 o 5 7 0 2791.32 2864.35 126.69 o 6 7 0 2607.12 2544.11 86.31 o 7 7 0 0.53 1.49 14.01 o 0 8 0 5963.21 6181.82 141.36 o 1 8 0 3142.43 3221.81 60.32 o 2 8 0 3367.84 3246.29 68.94 o 3 8 0 3751.35 3759.39 79.72 o 4 8 0 1251.09 1291.32 48.73 o 5 8 0 18801.54 18563.89 504.63 o 6 8 0 2687.57 2616.56 73.35 o 7 8 0 622.32 606.80 29.39 o 1 9 0 660.61 778.12 27.27 o 2 9 0 613.66 701.14 33.76 o 3 9 0 7702.81 7740.57 154.58 o 4 9 0 275.04 294.28 17.32 o 5 9 0 2012.58 2087.67 60.39 o 6 9 0 16313.18 16067.31 365.39 o 7 9 0 1453.98 1500.99 65.33 o 0 10 0 14118.31 14343.18 319.31 o 1 10 0 1110.81 1167.54 30.74 o 2 10 0 410.14 442.39 17.36 o 3 10 0 9313.04 9182.48 182.31 o 4 10 0 89.97 122.35 33.96 o 5 10 0 128.94 146.43 18.39 o 6 10 0 486.83 526.77 27.86 o 1 11 0 16753.12 16785.69 322.28 o 2 11 0 1533.14 1524.02 38.96 o 3 11 0 2879.10 2862.83 65.35 o 4 11 0 5375.26 5264.10 128.97 o 5 11 0 55.40 71.20 12.05 o 6 11 0 2148.32 1983.32 76.57 o 0 12 0 17997.12 19057.48 720.36 o 1 12 0 4978.89 5070.55 105.65 o 2 12 0 2686.92 2708.42 62.23 o 3 12 0 2228.12 2283.26 88.37 o 4 12 0 92.28 107.51 13.88 o 5 12 0 275.05 318.42 21.67 o 6 12 0 280.02 270.15 32.66 o 1 13 0 1798.26 1771.72 64.32 o 2 13 0 13732.80 13742.43 268.68 o 3 13 0 1248.48 1173.54 34.58 o 4 13 0 800.18 762.88 31.51 o 5 13 0 9966.28 9620.66 227.45 o 0 14 0 3973.86 4077.93 177.89 o 1 14 0 518.20 558.74 31.89 o 2 14 0 1693.42 1678.48 56.22 o 3 14 0 625.35 578.93 26.36 o 4 14 0 13.20 35.61 19.41 o 5 14 0 6986.65 6555.00 202.11 o 1 15 0 684.29 719.57 38.17 o 2 15 0 84.72 72.41 16.52 o 3 15 0 9568.89 9120.50 213.11 o 4 15 0 329.37 349.99 23.62 o 0 16 0 2591.53 2642.01 128.75 o 1 16 0 233.00 277.94 26.12 o 2 16 0 1228.73 1225.84 55.90 o 3 16 0 1903.44 1956.18 73.95 o 1 17 0 6621.33 6432.97 191.15 o -8 1 1 338.99 400.31 43.27 o -7 1 1 296.52 307.06 23.41 o -6 1 1 10243.94 10459.26 238.59 o -5 1 1 2090.72 2144.71 55.57 o -4 1 1 350.35 284.55 16.13 o -3 1 1 28984.46 29798.52 802.48 o -2 1 1 770.87 1013.25 25.31 o -1 1 1 39416.25 45866.74 1447.00 o 0 1 1 55400.70 37533.60 1475.02 o 1 1 1 13642.74 14587.08 319.85 o 2 1 1 19749.21 20761.12 452.02 o 3 1 1 632.26 683.86 36.57 o 4 1 1 4213.63 4501.11 106.11 o 5 1 1 2470.04 2463.44 64.52 o 6 1 1 2291.15 2296.23 63.75 o 7 1 1 1281.75 1365.19 46.46 o 8 1 1 1545.85 1780.32 81.77 o -8 2 1 0.14 26.53 18.95 o -7 2 1 570.69 600.81 32.80 o -6 2 1 17446.50 18164.91 404.32 o -5 2 1 2752.01 2642.06 66.25 o -4 2 1 42.52 65.68 8.73 o -3 2 1 6480.28 6372.66 173.00 o -2 2 1 858.06 803.90 25.87 o -1 2 1 62014.35 70611.85 1335.85 o 0 2 1 6114.33 6312.06 319.37 o 1 2 1 148.68 227.51 9.20 o 2 2 1 23898.36 24311.02 528.64 o 3 2 1 1932.49 1950.66 48.59 o 4 2 1 180.29 129.57 9.80 o 5 2 1 213.47 249.95 24.16 o 6 2 1 799.06 746.54 76.22 o 7 2 1 3352.46 3247.18 106.76 o 8 2 1 6894.36 7227.97 257.13 o -8 3 1 8342.76 8358.33 353.71 o -7 3 1 1103.23 1092.37 46.95 o -6 3 1 17763.52 18309.16 496.87 o -5 3 1 651.63 662.04 27.55 o -4 3 1 13253.41 13580.55 300.00 o -3 3 1 328.10 345.12 12.47 o -2 3 1 2526.21 2248.76 48.45 o -1 3 1 978.65 1127.22 37.52 o 0 3 1 26447.00 25440.54 737.71 o 1 3 1 8805.03 8974.24 242.48 o 2 3 1 64815.23 67143.19 3128.70 o 3 3 1 275.28 293.53 18.12 o 4 3 1 1759.11 1815.56 92.36 o 5 3 1 65797.19 71221.15 1882.92 o 6 3 1 19.20 41.93 12.77 o 7 3 1 11.99 49.05 31.29 o 8 3 1 7717.46 7775.62 231.09 o -8 4 1 2794.78 2879.93 123.48 o -7 4 1 3509.64 3595.90 114.57 o -6 4 1 18830.58 19098.81 518.28 o -5 4 1 205.28 224.88 16.96 o -4 4 1 1117.97 1145.14 31.75 o -3 4 1 2719.96 2522.99 60.07 o -2 4 1 26.67 106.94 8.47 o -1 4 1 7609.43 7701.23 147.46 o 0 4 1 17794.27 17559.73 296.37 o 1 4 1 103.31 119.57 13.69 o 2 4 1 49497.25 50829.21 2420.56 o 3 4 1 53689.54 57418.91 1244.28 o 4 4 1 14047.55 14771.49 328.87 o 5 4 1 2268.71 2333.09 76.94 o 6 4 1 40.80 77.97 14.56 o 7 4 1 9135.95 9073.40 261.22 o 8 4 1 3249.01 3047.76 106.37 o -8 5 1 1492.90 1511.48 66.26 o -7 5 1 228.03 275.10 24.24 o -6 5 1 1697.14 1821.77 64.77 o -5 5 1 3895.06 4070.93 121.37 o -4 5 1 13452.44 13858.72 375.07 o -3 5 1 42017.90 44773.20 971.22 o -2 5 1 1554.94 1287.87 26.09 o -1 5 1 4483.37 4070.30 80.92 o 0 5 1 46365.99 42616.47 1183.60 o 1 5 1 1445.66 1328.31 37.68 o 2 5 1 629.71 657.28 26.06 o 3 5 1 14629.22 15190.79 407.75 o 4 5 1 1612.99 1614.48 88.47 o 5 5 1 56.27 87.30 20.28 o 6 5 1 1377.77 1379.86 54.33 o 7 5 1 1350.49 1429.41 58.96 o 8 5 1 45.61 209.83 38.79 o -8 6 1 1.86 11.46 16.83 o -7 6 1 921.16 879.71 45.12 o -6 6 1 3696.20 3747.48 116.29 o -5 6 1 11.63 35.60 11.17 o -4 6 1 1414.58 1599.25 63.33 o -3 6 1 3920.26 4031.85 83.21 o -2 6 1 1306.56 1448.31 52.00 o -1 6 1 16378.65 16034.50 305.54 o 0 6 1 5142.10 5940.02 94.93 o 1 6 1 1269.29 1248.97 37.66 o 2 6 1 12839.77 12911.91 283.63 o 3 6 1 1490.15 1609.49 53.98 o 4 6 1 581.75 578.33 28.45 o 5 6 1 2.24 42.55 17.19 o 6 6 1 0.29 21.18 17.19 o 7 6 1 4.79 10.58 21.15 o -7 7 1 3575.97 3647.52 153.77 o -6 7 1 7577.13 7419.32 176.13 o -5 7 1 698.51 708.52 27.23 o -4 7 1 294.36 316.28 34.36 o -3 7 1 29657.58 31577.43 595.06 o -2 7 1 288.66 303.69 17.81 o -1 7 1 11714.92 11199.25 176.07 o 0 7 1 802.56 1086.39 40.13 o 1 7 1 467.12 462.66 11.88 o 2 7 1 19242.35 19189.95 418.34 o 3 7 1 1988.43 2098.92 68.16 o 4 7 1 3553.15 3634.07 110.68 o 5 7 1 5097.01 5240.68 329.18 o 6 7 1 644.15 641.08 35.25 o 7 7 1 112.87 98.29 20.55 o -7 8 1 43.22 52.46 15.59 o -6 8 1 374.47 397.68 22.24 o -5 8 1 13924.77 13991.05 316.55 o -4 8 1 1032.59 1024.86 33.47 o -3 8 1 10525.49 10553.23 205.98 o -2 8 1 865.91 790.38 22.50 o -1 8 1 5965.19 5600.55 91.22 o 0 8 1 1234.51 1278.91 24.97 o 1 8 1 12462.02 12598.94 198.06 o 2 8 1 13593.95 13897.06 306.80 o 3 8 1 81.29 113.78 20.29 o 4 8 1 3512.88 3387.85 105.38 o 5 8 1 26.76 80.87 26.01 o 6 8 1 4409.50 4311.64 135.70 o 7 8 1 321.56 400.17 31.49 o -7 9 1 46.52 39.05 17.07 o -6 9 1 1398.58 1408.84 58.40 o -5 9 1 394.95 399.96 21.23 o -4 9 1 3226.37 3158.00 81.13 o -3 9 1 826.23 936.69 36.20 o -2 9 1 1225.73 1177.43 30.81 o -1 9 1 690.26 768.26 30.58 o 0 9 1 827.63 934.40 22.24 o 1 9 1 128.45 150.19 12.44 o 2 9 1 23100.85 23618.06 448.42 o 3 9 1 2347.17 2370.60 77.70 o 4 9 1 4534.88 4383.55 132.97 o 5 9 1 20063.16 20157.94 549.79 o 6 9 1 1225.14 1105.04 49.83 o 7 9 1 702.69 669.53 33.51 o -7 10 1 2079.16 2329.14 88.83 o -6 10 1 11797.87 11562.06 334.28 o -5 10 1 636.16 646.89 27.74 o -4 10 1 2969.79 2931.81 76.91 o -3 10 1 3000.75 2914.85 65.38 o -2 10 1 117.96 141.17 14.26 o -1 10 1 2568.23 2627.68 58.13 o 0 10 1 10315.62 10333.40 164.84 o 1 10 1 615.81 658.92 20.90 o 2 10 1 5223.59 5223.43 107.69 o 3 10 1 15401.52 15794.86 305.04 o 4 10 1 4854.31 4742.04 117.39 o 5 10 1 84.95 87.30 13.29 o 6 10 1 3830.41 3559.96 96.44 o -6 11 1 1386.17 1305.40 57.11 o -5 11 1 830.38 783.26 31.67 o -4 11 1 5068.12 5130.33 125.77 o -3 11 1 25552.08 25662.39 489.14 o -2 11 1 4216.69 3982.87 85.12 o -1 11 1 10542.75 10529.39 205.88 o 0 11 1 27109.48 27886.37 614.20 o 1 11 1 1346.37 1319.22 34.57 o 2 11 1 20.58 23.87 9.07 o 3 11 1 632.48 624.79 22.41 o 4 11 1 362.23 355.46 20.82 o 5 11 1 3466.77 3316.37 89.41 o 6 11 1 203.44 250.32 21.23 o -6 12 1 3890.74 3911.57 130.69 o -5 12 1 5777.71 5574.55 172.13 o -4 12 1 13941.26 13765.74 270.39 o -3 12 1 11085.16 10517.43 208.72 o -2 12 1 2864.17 2802.31 63.85 o -1 12 1 29616.24 30279.13 658.51 o 0 12 1 13000.46 13068.71 355.51 o 1 12 1 19.60 46.74 15.79 o 2 12 1 10593.73 10452.07 206.69 o 3 12 1 5.82 20.84 20.39 o 4 12 1 87.52 104.89 13.94 o 5 12 1 218.86 293.84 30.15 o 6 12 1 275.97 271.63 22.64 o -5 13 1 7265.40 6864.26 209.74 o -4 13 1 18.77 22.99 10.62 o -3 13 1 788.57 775.37 32.73 o -2 13 1 7271.23 7305.17 148.79 o -1 13 1 934.49 1201.77 182.24 o 0 13 1 57.69 54.67 17.64 o 1 13 1 3902.87 3836.07 118.53 o 2 13 1 4212.26 4134.40 90.11 o 3 13 1 1673.66 1584.06 42.61 o 4 13 1 58.52 72.49 15.67 o 5 13 1 5017.07 4812.13 124.33 o -5 14 1 6074.97 5806.98 180.98 o -4 14 1 11.89 3.62 11.42 o -3 14 1 1175.06 1147.93 34.82 o -2 14 1 7.76 19.00 9.20 o -1 14 1 307.62 289.66 32.67 o 0 14 1 1074.57 1011.49 66.55 o 1 14 1 9327.46 9372.55 263.22 o 2 14 1 980.42 978.89 47.43 o 3 14 1 3591.68 3522.34 80.12 o 4 14 1 6801.31 6540.89 160.16 o -4 15 1 1.03 88.36 40.98 o -3 15 1 632.51 578.93 44.67 o -2 15 1 4673.07 4450.34 137.77 o -1 15 1 1257.44 1218.99 52.01 o 0 15 1 144.36 187.20 25.58 o 1 15 1 5.73 32.40 14.01 o 2 15 1 180.58 254.76 33.97 o 3 15 1 4745.94 4598.71 117.07 o 4 15 1 4718.71 4542.86 118.13 o -3 16 1 54.44 72.37 18.67 o -2 16 1 642.85 649.39 37.02 o -1 16 1 1111.82 1064.43 48.80 o 0 16 1 10935.63 10737.61 301.34 o 1 16 1 517.28 609.99 36.24 o 2 16 1 366.90 405.46 29.96 o 3 16 1 7870.58 7431.19 216.63 o -1 17 1 2291.16 2270.81 82.90 o 0 17 1 2641.61 2565.61 90.04 o 1 17 1 1151.23 1191.01 53.59 o -8 0 2 4299.94 4467.56 194.95 o -7 0 2 10864.09 10965.66 306.56 o -6 0 2 5852.52 6229.67 256.13 o -5 0 2 4779.47 4617.16 190.70 o -4 0 2 158398.52 183950.98 7028.77 o -3 0 2 19451.12 19871.30 760.66 o -2 0 2 43034.34 49855.90 1341.13 o -1 0 2 69989.98 81016.66 3113.93 o 0 0 2 5334.77 5031.39 198.29 o 1 0 2 13322.86 14580.15 562.54 o 2 0 2 5216.12 5179.50 206.53 o 3 0 2 4176.83 3750.03 155.48 o 4 0 2 1061.60 1135.23 57.87 o 5 0 2 6736.62 7049.75 200.94 o 6 0 2 559.86 575.99 45.12 o 7 0 2 22516.29 24622.34 935.67 o 8 0 2 249.52 244.49 40.60 o -8 1 2 2.84 0.97 11.36 o -7 1 2 107.44 324.59 34.40 o -6 1 2 27675.91 29131.36 638.85 o -5 1 2 390.69 400.25 16.83 o -4 1 2 9932.57 10101.58 278.55 o -3 1 2 2984.60 3025.02 87.52 o -2 1 2 18422.14 20164.31 444.71 o -1 1 2 61416.48 71374.77 1582.50 o 0 1 2 7978.18 7977.41 219.20 o 1 1 2 38.28 44.77 6.86 o 2 1 2 7457.50 7401.30 165.35 o 3 1 2 3052.57 2983.55 71.89 o 4 1 2 14091.43 14115.98 313.88 o 5 1 2 3880.42 3842.01 95.23 o 6 1 2 9.28 55.36 13.75 o 7 1 2 7671.21 7838.27 187.48 o 8 1 2 3339.10 3571.31 121.76 o -8 2 2 32.38 71.18 17.69 o -7 2 2 554.54 578.01 25.95 o -6 2 2 1008.80 1032.94 33.31 o -5 2 2 693.35 736.01 24.35 o -3 2 2 262.93 219.79 9.30 o -2 2 2 2373.80 2683.75 48.18 o -1 2 2 33483.23 36601.58 792.60 o 0 2 2 2287.30 2295.10 54.98 o 1 2 2 25684.73 30540.38 2068.65 o 2 2 2 36969.81 35841.11 776.94 o 3 2 2 8860.61 8908.09 199.48 o 4 2 2 15063.58 15234.55 338.18 o 5 2 2 10982.70 11486.73 260.44 o 6 2 2 5655.29 5664.55 168.07 o 7 2 2 307.74 357.53 29.03 o 8 2 2 336.13 386.85 33.02 o -8 3 2 349.19 364.89 30.60 o -7 3 2 259.10 268.80 18.34 o -6 3 2 1000.76 972.97 39.76 o -5 3 2 1849.13 1829.53 48.31 o -4 3 2 421.87 433.89 16.12 o -3 3 2 1127.58 1237.95 33.52 o -2 3 2 722.28 954.90 19.71 o -1 3 2 9903.49 10411.26 199.59 o 0 3 2 3028.40 3168.76 65.46 o 1 3 2 9421.14 9959.74 220.54 o 2 3 2 22844.26 24204.44 527.63 o 3 3 2 1751.85 1658.23 43.87 o 4 3 2 4212.07 4362.86 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