#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209400.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_2209400_Fobs loop_ _publ_author_name 'Najafpour, Mahdi' 'Starynowicz, Przemys\/law' _publ_section_title ; Diammonium diaquapentanitratocerate(III) dihydrate ; _journal_coeditor_code BR6226 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i145 _journal_page_last i146 _journal_volume 62 _journal_year 2006 _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 101.770 _cell_angle_gamma 90.000 _cell_length_a 11.0890 _cell_length_b 8.9360 _cell_length_c 17.9630 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file br6226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IRAN1DC in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.79 _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 2 0 0 172049.53 109250.19 5022.58 o 4 0 0 79712.05 70787.36 2387.93 o 6 0 0 4356.31 4044.06 163.32 o 8 0 0 24684.74 25118.58 1481.87 o 10 0 0 22622.05 22923.69 67.64 o 12 0 0 9867.30 10023.43 341.23 o 14 0 0 2986.90 3235.87 53.47 o 3 1 0 30559.20 29873.70 883.59 o 5 1 0 4115.37 3529.19 88.75 o 7 1 0 9402.03 8999.37 35.84 o 9 1 0 12202.51 11199.63 48.83 o 11 1 0 6949.81 7134.57 149.51 o 13 1 0 5494.37 5921.53 204.92 o 0 2 0 16878.72 17089.98 433.29 o 2 2 0 8063.82 7398.70 271.05 o 4 2 0 35451.73 35966.96 91.86 o 6 2 0 15769.43 15377.61 320.64 o 8 2 0 9224.81 8794.29 58.03 o 10 2 0 2976.78 3139.00 42.49 o 12 2 0 2312.57 2318.95 46.02 o 1 3 0 23333.04 22259.06 440.43 o 3 3 0 2023.11 1629.69 17.27 o 5 3 0 6231.53 6106.49 20.71 o 7 3 0 2201.70 2455.31 29.24 o 9 3 0 6458.99 6081.29 45.06 o 11 3 0 1473.58 1344.53 35.03 o 13 3 0 862.53 846.02 21.21 o 0 4 0 1183.76 847.96 69.36 o 2 4 0 1784.90 2184.73 97.44 o 4 4 0 3980.98 4458.64 49.98 o 6 4 0 1589.33 1618.18 34.12 o 8 4 0 565.37 520.29 15.10 o 10 4 0 574.48 592.00 31.96 o 12 4 0 540.79 483.82 20.17 o 1 5 0 1838.68 1711.82 12.84 o 3 5 0 3105.02 3042.85 19.94 o 5 5 0 654.75 693.07 10.03 o 7 5 0 1926.58 1769.84 29.53 o 9 5 0 730.99 641.55 36.76 o 11 5 0 336.40 311.11 31.13 o 13 5 0 266.89 226.11 27.75 o 0 6 0 16929.29 17382.64 73.73 o 2 6 0 8489.97 8493.84 56.30 o 4 6 0 4549.63 4751.55 41.99 o 6 6 0 1227.34 1442.52 14.49 o 8 6 0 1380.03 1416.59 31.42 o 10 6 0 1670.03 1606.59 83.52 o 12 6 0 1524.67 1353.24 92.99 o 1 7 0 5632.64 5539.26 140.40 o 3 7 0 4634.11 5077.06 31.28 o 5 7 0 5904.39 5880.76 35.18 o 7 7 0 1815.07 1870.81 32.71 o 9 7 0 2848.03 2856.10 58.87 o 11 7 0 1915.46 1936.65 110.08 o 0 8 0 13800.66 13725.27 430.44 o 2 8 0 11374.36 11176.09 50.14 o 4 8 0 14235.52 14365.65 442.84 o 6 8 0 8172.96 8192.88 60.66 o 8 8 0 7947.23 7769.03 66.37 o 10 8 0 2834.33 2890.91 45.88 o 1 9 0 5329.08 5165.31 133.53 o 3 9 0 4676.83 4373.79 123.38 o 5 9 0 7288.45 7454.49 202.25 o 7 9 0 3712.40 3642.84 48.57 o 0 10 0 3622.70 3055.23 96.87 o 2 10 0 2921.13 2828.98 32.14 o 4 10 0 5361.03 4979.03 40.28 o 6 10 0 2870.71 2838.03 43.86 o 1 11 0 2505.76 2477.97 80.24 o 3 11 0 2304.23 2242.99 78.56 o 5 11 0 2176.38 2258.11 42.93 o -13 1 1 269.59 277.77 19.61 o -11 1 1 160.33 201.20 11.59 o -9 1 1 605.88 621.41 10.76 o -7 1 1 2997.62 2651.52 59.16 o -5 1 1 1412.75 1427.76 13.04 o -3 1 1 4447.69 4375.10 68.29 o 1 1 1 7182.30 6109.09 34.25 o 3 1 1 2206.15 2278.98 55.09 o 5 1 1 1217.30 1038.25 13.87 o 7 1 1 1007.30 1055.84 11.87 o 9 1 1 2169.15 2175.44 33.24 o 11 1 1 580.56 661.71 28.71 o 13 1 1 515.97 488.64 27.06 o -12 2 1 2427.00 2533.20 20.87 o -10 2 1 5037.54 4840.62 72.89 o -8 2 1 11938.66 11680.16 166.75 o -6 2 1 17918.12 17611.96 289.09 o -4 2 1 36271.46 37699.86 315.42 o -2 2 1 209.78 499.88 50.78 o 0 2 1 4781.38 5505.53 114.23 o 2 2 1 62.11 380.01 73.77 o 4 2 1 14385.95 14644.39 121.11 o 6 2 1 3509.23 3630.33 22.25 o 8 2 1 2040.87 2190.53 20.91 o 10 2 1 355.76 424.34 16.40 o 12 2 1 1442.73 1305.36 31.57 o -13 3 1 3220.57 3318.65 81.38 o -11 3 1 4676.81 4368.60 55.14 o -9 3 1 12682.09 12420.93 60.48 o -7 3 1 12560.95 12547.12 197.55 o -5 3 1 18154.35 17991.22 394.84 o -3 3 1 5342.80 5114.46 165.02 o -1 3 1 10502.51 11049.40 146.94 o 1 3 1 11281.49 9976.19 121.79 o 3 3 1 41038.49 41886.54 234.64 o 5 3 1 28129.47 28669.80 60.04 o 7 3 1 10214.18 9638.51 38.73 o 9 3 1 5359.86 5023.75 133.50 o 11 3 1 1979.43 2093.10 48.23 o 13 3 1 3305.11 3354.55 35.12 o -12 4 1 4329.78 4170.48 92.32 o -10 4 1 8857.17 8447.81 46.09 o -8 4 1 18339.41 17413.01 412.18 o -6 4 1 9710.68 9205.56 177.25 o -4 4 1 14949.92 15619.13 397.75 o -2 4 1 12256.37 11187.00 270.54 o 0 4 1 53763.33 54785.91 274.35 o 2 4 1 26666.51 25350.59 435.70 o 4 4 1 21764.31 23626.28 436.00 o 6 4 1 7192.46 7050.37 46.20 o 8 4 1 10376.59 10246.21 44.77 o 10 4 1 6422.02 6266.52 183.30 o 12 4 1 4281.34 4243.31 219.50 o -11 5 1 2538.92 2356.87 59.21 o -9 5 1 7848.22 7543.01 148.24 o -7 5 1 4944.45 4693.58 44.00 o -5 5 1 17916.25 17640.78 342.96 o -3 5 1 9759.75 9425.03 188.39 o -1 5 1 19759.74 19459.00 115.14 o 1 5 1 14110.36 14679.45 85.82 o 3 5 1 13276.90 13459.68 44.45 o 5 5 1 11439.44 11372.93 255.08 o 7 5 1 7340.59 7211.15 37.31 o 9 5 1 6940.83 6608.60 80.43 o 11 5 1 3335.82 3221.75 32.02 o -12 6 1 2881.05 2695.63 71.44 o -10 6 1 2305.08 2242.20 48.87 o -8 6 1 5457.94 5156.88 48.93 o -6 6 1 10252.68 10830.61 129.05 o -4 6 1 19431.26 18944.91 261.80 o -2 6 1 10139.99 9765.35 214.82 o 0 6 1 8547.37 7603.54 170.86 o 2 6 1 6042.81 5834.30 61.81 o 4 6 1 20965.34 20448.99 148.87 o 6 6 1 8426.49 8400.31 38.19 o 8 6 1 5979.36 6007.78 151.51 o 10 6 1 1495.53 1396.79 22.17 o -11 7 1 1027.45 987.67 28.09 o -9 7 1 3508.94 3309.28 122.54 o -7 7 1 2485.83 2497.20 38.48 o -5 7 1 4084.39 4153.91 63.33 o -3 7 1 4000.46 4330.74 63.73 o -1 7 1 5227.77 5644.35 102.59 o 1 7 1 8020.91 8236.13 96.15 o 3 7 1 4233.87 4080.89 75.07 o 5 7 1 4942.92 5383.12 104.99 o 7 7 1 2620.16 2360.44 37.41 o 9 7 1 2684.66 2644.63 41.62 o 11 7 1 1349.47 1020.90 36.05 o -10 8 1 489.05 461.55 27.38 o -8 8 1 163.16 220.15 22.06 o -6 8 1 15.14 154.16 17.99 o -4 8 1 4.76 79.17 11.57 o -2 8 1 724.09 707.03 44.06 o 0 8 1 3272.49 3158.54 30.07 o 2 8 1 594.54 767.10 11.94 o 4 8 1 61.58 149.59 11.10 o 6 8 1 37.65 71.63 12.15 o 8 8 1 705.63 812.04 26.99 o 10 8 1 562.35 591.32 33.23 o -7 9 1 55.73 63.75 19.53 o -5 9 1 9.43 50.93 14.16 o -3 9 1 313.67 263.83 15.86 o -1 9 1 184.75 220.39 13.33 o 1 9 1 4.61 47.39 13.50 o 3 9 1 150.72 142.50 11.55 o 5 9 1 116.28 195.49 12.82 o 7 9 1 66.71 100.35 27.07 o 9 9 1 0.13 43.29 23.74 o -6 10 1 481.64 486.75 32.72 o -4 10 1 274.92 327.22 21.19 o -2 10 1 549.50 585.27 48.88 o 0 10 1 1179.25 1133.23 39.97 o 2 10 1 601.99 546.37 19.92 o 4 10 1 401.28 426.57 18.62 o 6 10 1 71.27 119.16 24.26 o -5 11 1 2060.85 2100.16 42.06 o -3 11 1 2366.48 2415.24 31.55 o -1 11 1 2171.27 2289.02 30.58 o 1 11 1 2022.74 1991.44 91.16 o 3 11 1 1619.22 1685.31 47.56 o -14 0 2 2899.41 2802.67 89.18 o -12 0 2 3743.98 3846.10 63.88 o -10 0 2 5546.40 5378.65 37.50 o -8 0 2 11634.04 11606.52 96.08 o -6 0 2 7133.82 6826.89 39.74 o -4 0 2 6768.47 6782.66 112.49 o -2 0 2 41812.84 45855.59 1201.10 o 2 0 2 65447.51 66015.38 2831.26 o 4 0 2 21012.94 19439.37 1276.41 o 6 0 2 6999.80 7169.87 412.03 o 8 0 2 36011.21 36378.65 1957.90 o 10 0 2 18946.18 19264.03 372.58 o 12 0 2 13721.59 14943.47 92.74 o -13 1 2 4392.06 4492.42 39.12 o -11 1 2 3362.00 3303.64 87.76 o -9 1 2 12578.70 11996.17 210.94 o -7 1 2 7000.86 6791.70 22.67 o -5 1 2 37580.55 37788.25 144.18 o -3 1 2 6388.56 5466.20 125.43 o -1 1 2 27648.70 27497.53 484.92 o 1 1 2 16117.94 16662.51 46.16 o 3 1 2 8940.46 8256.85 160.16 o 5 1 2 16197.06 15938.64 408.97 o 7 1 2 5030.38 4912.40 164.63 o 9 1 2 9674.80 9637.29 111.33 o 11 1 2 4589.58 4674.19 102.27 o 13 1 2 3840.60 3963.82 102.72 o -12 2 2 2303.83 2347.96 22.96 o -10 2 2 2838.22 2696.06 22.41 o -8 2 2 9503.22 9728.15 40.85 o -6 2 2 13840.04 13848.34 335.94 o -4 2 2 26498.08 27630.14 124.47 o -2 2 2 842.49 1835.86 94.04 o 0 2 2 6681.04 6726.10 172.40 o 2 2 2 8065.05 9770.99 124.26 o 4 2 2 48269.04 47177.79 695.63 o 6 2 2 12395.10 12515.24 158.08 o 8 2 2 5844.36 5589.30 155.57 o 10 2 2 717.44 661.61 18.04 o 12 2 2 2227.93 2301.51 28.94 o -13 3 2 601.59 630.19 42.50 o -11 3 2 543.50 551.21 19.53 o -9 3 2 4034.99 3927.67 53.68 o -7 3 2 7318.87 7437.49 127.80 o -5 3 2 6953.67 7504.54 99.02 o -3 3 2 2103.37 2334.40 87.44 o -1 3 2 12091.02 12635.02 87.08 o 1 3 2 18393.26 18033.92 30.22 o 3 3 2 33903.84 33545.94 799.94 o 5 3 2 4445.22 4353.85 34.06 o 7 3 2 4983.40 4486.46 44.98 o 9 3 2 2576.30 2320.77 67.91 o 11 3 2 2113.23 2064.87 52.68 o 13 3 2 1389.58 1279.36 48.69 o -12 4 2 36.84 78.76 14.84 o -10 4 2 754.51 774.70 23.67 o -8 4 2 1373.99 1369.15 20.35 o -6 4 2 818.44 785.87 11.76 o -4 4 2 1135.10 902.16 20.81 o -2 4 2 70.45 152.99 10.37 o 0 4 2 21215.41 22678.08 47.51 o 2 4 2 2049.77 1913.94 31.81 o 4 4 2 325.36 476.77 12.48 o 6 4 2 827.02 944.87 14.67 o 8 4 2 11.77 37.52 8.04 o 10 4 2 864.46 800.04 37.82 o 12 4 2 235.69 218.90 30.36 o -13 5 2 99.69 89.21 20.61 o -11 5 2 10.78 33.62 10.12 o -9 5 2 107.77 157.07 14.64 o -7 5 2 31.09 197.01 16.02 o -5 5 2 3301.40 3076.24 18.23 o -3 5 2 1630.87 1522.42 19.30 o -1 5 2 3633.23 3477.49 75.73 o 1 5 2 294.27 225.64 7.23 o 3 5 2 80.49 215.36 10.87 o 5 5 2 1004.00 996.85 21.38 o 7 5 2 1213.26 1304.57 19.75 o 9 5 2 1600.74 1403.45 21.14 o 11 5 2 301.10 275.04 19.87 o -12 6 2 1352.05 1305.97 24.84 o -10 6 2 601.08 513.84 14.46 o -8 6 2 748.87 812.72 18.50 o -6 6 2 1284.67 1294.68 33.76 o -4 6 2 9019.66 8872.30 135.17 o -2 6 2 12045.16 11078.21 244.65 o 0 6 2 7217.42 7592.56 225.58 o 2 6 2 432.08 460.08 12.73 o 4 6 2 878.20 976.57 12.86 o 6 6 2 1977.01 1872.68 35.07 o 8 6 2 4958.91 4700.02 66.96 o 10 6 2 2179.91 2096.76 40.98 o -11 7 2 1942.36 1895.33 27.85 o -9 7 2 2601.32 2433.55 55.70 o -7 7 2 1414.62 1291.08 19.10 o -5 7 2 6184.16 6166.32 104.01 o -3 7 2 9781.68 9030.11 168.69 o -1 7 2 10710.38 9900.35 289.34 o 1 7 2 2905.02 3025.64 64.72 o 3 7 2 3022.43 2708.31 59.83 o 5 7 2 3139.19 3183.42 53.57 o 7 7 2 4484.24 4356.87 49.81 o 9 7 2 3000.72 3142.62 47.00 o -10 8 2 3316.31 2990.44 44.88 o -6 8 2 5050.12 5158.78 48.32 o -4 8 2 8252.51 7714.58 156.23 o -2 8 2 7076.59 6971.44 53.70 o 0 8 2 14780.26 13718.36 417.41 o 2 8 2 7560.55 7858.08 67.85 o 4 8 2 12378.52 12274.63 124.78 o 6 8 2 6520.69 6603.59 121.18 o 8 8 2 6368.24 6317.33 62.09 o -7 9 2 4306.88 4641.12 52.77 o -5 9 2 6908.79 7443.28 129.10 o -3 9 2 6038.67 6248.00 68.32 o -1 9 2 6527.86 6461.85 99.06 o 1 9 2 5181.37 5152.10 126.05 o 3 9 2 6374.34 6143.92 162.44 o 5 9 2 5305.59 5457.19 38.83 o 7 9 2 4884.19 4590.74 55.36 o -6 10 2 2961.49 2925.58 45.51 o -4 10 2 6177.76 6841.64 175.76 o -2 10 2 4370.08 4423.11 89.49 o 0 10 2 4662.05 4901.67 77.03 o 2 10 2 1773.80 1774.14 51.01 o 4 10 2 4124.66 4450.55 44.93 o 6 10 2 2462.81 2508.07 99.21 o -5 11 2 1324.70 1322.91 40.97 o -3 11 2 1308.61 1346.96 27.27 o -1 11 2 2733.24 2700.65 64.43 o 1 11 2 2388.24 2220.45 68.69 o 3 11 2 2231.90 2414.86 31.73 o -13 1 3 193.05 213.93 11.92 o -11 1 3 103.39 142.96 11.71 o -9 1 3 807.93 827.55 28.55 o -7 1 3 283.88 395.04 6.55 o -5 1 3 8834.91 9287.62 199.16 o -3 1 3 684.28 829.11 8.26 o -1 1 3 377.12 386.11 20.59 o 1 1 3 1625.61 2521.05 55.78 o 3 1 3 2022.00 1796.18 34.41 o 5 1 3 4452.84 4654.34 119.09 o 7 1 3 2490.84 2507.47 47.87 o 9 1 3 2745.62 2898.08 68.81 o 11 1 3 1372.96 1408.88 17.65 o 13 1 3 420.49 424.26 18.46 o -12 2 3 3825.94 4040.79 30.18 o -10 2 3 5455.78 5455.77 104.02 o -8 2 3 9632.45 9546.64 145.06 o -6 2 3 18745.30 19210.30 438.16 o -4 2 3 28026.13 26416.37 117.35 o -2 2 3 84832.62 81804.31 806.94 o 0 2 3 54820.20 48104.60 1090.05 o 2 2 3 59809.56 56690.41 725.98 o 4 2 3 38882.42 39572.76 733.13 o 6 2 3 9722.93 9946.14 35.80 o 8 2 3 7877.80 7867.64 64.53 o 10 2 3 1244.89 1228.56 19.37 o 12 2 3 2173.41 2196.98 28.08 o -13 3 3 5114.85 5217.70 85.14 o -11 3 3 8318.36 8255.46 119.84 o -9 3 3 17974.44 17504.37 383.87 o -7 3 3 2759.54 3146.75 23.72 o -5 3 3 8416.79 7631.64 163.47 o -3 3 3 3792.34 3446.25 45.81 o -1 3 3 43271.50 44378.19 553.58 o 1 3 3 53337.87 53242.55 507.75 o 3 3 3 28026.95 27064.58 490.98 o 5 3 3 16540.27 16481.76 364.06 o 7 3 3 5514.16 5304.67 66.74 o 9 3 3 5093.21 5245.94 64.91 o 11 3 3 4733.37 4699.12 74.52 o 13 3 3 3976.78 3926.61 52.52 o -12 4 3 3844.25 3954.97 50.89 o -10 4 3 9921.66 9458.38 96.66 o -8 4 3 14196.10 14148.69 846.66 o -6 4 3 11234.85 11146.67 77.94 o -4 4 3 13306.25 13785.62 201.15 o -2 4 3 20679.01 21274.63 372.07 o 0 4 3 75551.64 74433.92 503.18 o 2 4 3 39979.81 39272.31 119.19 o 4 4 3 30034.06 31620.75 60.82 o 6 4 3 3714.72 3589.09 29.61 o 8 4 3 11399.46 11203.06 108.28 o 10 4 3 5846.99 5721.89 153.90 o 12 4 3 6375.68 6664.70 273.33 o -11 5 3 2901.57 3036.09 32.45 o -9 5 3 7463.64 7509.84 161.47 o -7 5 3 10972.33 11262.17 225.65 o -5 5 3 20926.88 22280.67 425.33 o -3 5 3 14923.86 14898.78 176.86 o -1 5 3 17027.24 17338.61 516.63 o 1 5 3 6727.29 6195.63 90.28 o 3 5 3 13652.17 13083.92 52.55 o 5 5 3 8959.24 9045.92 152.39 o 7 5 3 9889.29 9204.62 58.23 o 9 5 3 6718.44 6661.96 85.45 o 11 5 3 3290.14 3287.12 49.07 o -12 6 3 2330.95 2332.40 35.68 o -10 6 3 4712.43 4576.80 38.02 o -8 6 3 6351.32 6188.44 60.98 o -6 6 3 12386.85 12260.68 46.35 o -4 6 3 26428.55 25697.06 106.86 o -2 6 3 11941.99 11730.21 38.59 o 0 6 3 13702.20 13175.20 270.88 o 2 6 3 4468.77 4604.27 120.51 o 4 6 3 15506.36 15429.47 332.07 o 6 6 3 10975.08 11357.75 81.65 o 8 6 3 6719.46 6753.13 60.34 o 10 6 3 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