#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014793.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_2014793_Fobs loop_ _publ_author_name 'Chen, Xue-An' 'Zhang, Li' 'Chang, Xin-An' 'Zang, He-Gui' 'Xiao, Wei-Qiang' _publ_section_title ; Cerium triiodate, Ce(IO~3~)~3~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i61 _journal_page_last i62 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.974 _cell_angle_gamma 90.000 _cell_length_a 8.9188 _cell_length_b 5.9619 _cell_length_c 15.4047 _exptl_crystal_F_000 1156.00 _reflns_d_resolution_high 0.6200 _[local]_cod_data_source_file fa1123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CeI3O9 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 580.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4251.86 3778.57 134.64 o 4 0 0 5047.61 5725.54 212.75 o 6 0 0 7.14 -61.14 61.14 o 8 0 0 290.28 269.55 36.97 o 10 0 0 3913.02 4377.65 255.81 o 12 0 0 7903.92 8896.11 400.46 o 14 0 0 3942.98 4396.97 312.58 o 1 1 0 4534.45 4784.09 83.07 o 2 1 0 38776.11 38663.18 363.35 o 3 1 0 16241.54 16680.20 256.91 o 4 1 0 1688.04 1912.40 103.51 o 5 1 0 38841.38 38319.43 570.98 o 6 1 0 91426.90 88444.66 1066.49 o 7 1 0 342.41 557.90 49.16 o 8 1 0 11757.97 12959.67 423.79 o 9 1 0 5785.74 6122.09 299.57 o 10 1 0 2072.84 2237.45 204.02 o 11 1 0 50.41 -37.49 94.98 o 12 1 0 5005.63 5154.98 328.59 o 13 1 0 10114.36 10667.55 482.79 o 14 1 0 3946.83 3952.58 297.60 o 0 2 0 28657.68 27889.15 278.24 o 1 2 0 109314.70 105542.12 754.96 o 2 2 0 4215.99 4826.19 115.25 o 3 2 0 945.22 1201.06 69.79 o 4 2 0 40804.61 39959.08 482.71 o 5 2 0 31928.08 30399.47 456.85 o 6 2 0 303.58 303.75 27.77 o 7 2 0 2026.82 2187.74 144.64 o 8 2 0 7518.01 7510.31 296.42 o 9 2 0 820.63 776.44 67.99 o 10 2 0 5079.68 5776.03 307.19 o 11 2 0 281.41 566.79 55.23 o 12 2 0 4534.94 4736.25 313.61 o 13 2 0 389.56 545.46 52.72 o 1 3 0 8.22 107.90 12.17 o 2 3 0 30696.13 30831.79 368.53 o 3 3 0 31887.66 31978.67 402.23 o 4 3 0 21570.50 21122.37 344.02 o 5 3 0 19295.10 19144.93 356.47 o 6 3 0 2944.41 2885.82 152.92 o 7 3 0 359.29 704.65 67.34 o 8 3 0 1809.72 1426.55 141.84 o 9 3 0 24.15 51.18 38.40 o 10 3 0 28879.34 27107.83 680.39 o 11 3 0 180.36 257.08 42.90 o 12 3 0 2085.44 2200.20 213.53 o 13 3 0 6544.51 6864.58 395.75 o 0 4 0 7808.41 8211.65 190.12 o 1 4 0 8401.54 8475.85 195.52 o 2 4 0 14404.12 14910.87 272.94 o 3 4 0 41670.33 41534.13 514.20 o 4 4 0 50369.79 49428.02 603.44 o 5 4 0 1942.11 2377.87 128.81 o 6 4 0 3069.10 3234.71 163.04 o 7 4 0 1054.44 1127.42 78.91 o 8 4 0 1363.68 1309.61 122.37 o 9 4 0 1621.87 1443.51 110.66 o 10 4 0 1651.53 1494.52 119.34 o 11 4 0 1792.88 1602.62 127.50 o 12 4 0 9267.19 8242.78 422.81 o 1 5 0 893.51 987.29 77.69 o 2 5 0 9114.51 9107.67 237.79 o 3 5 0 8915.50 9036.99 245.37 o 4 5 0 30451.03 29550.62 483.36 o 5 5 0 633.01 833.19 63.71 o 6 5 0 7680.48 7393.43 259.93 o 7 5 0 4693.53 4680.30 221.93 o 8 5 0 2347.87 2180.68 172.71 o 9 5 0 29893.54 28464.12 655.99 o 10 5 0 2764.19 2580.84 208.00 o 11 5 0 1574.97 1247.43 115.42 o 12 5 0 1013.66 932.97 82.22 o 0 6 0 7065.93 8013.70 245.55 o 1 6 0 2225.17 2335.07 134.16 o 2 6 0 30969.35 31611.80 518.40 o 3 6 0 11731.32 12310.26 322.47 o 4 6 0 5035.58 4858.78 207.23 o 5 6 0 5632.70 5370.84 227.29 o 6 6 0 539.89 519.97 51.90 o 7 6 0 6708.77 6562.17 281.02 o 8 6 0 1251.41 1416.09 137.32 o 9 6 0 1714.86 1578.43 111.33 o 10 6 0 33.43 31.79 80.07 o 11 6 0 1358.39 1250.01 120.79 o 1 7 0 12621.83 13441.43 365.36 o 2 7 0 681.65 689.51 56.25 o 3 7 0 2089.01 2377.31 168.38 o 4 7 0 3845.17 4135.32 214.40 o 5 7 0 244.14 425.89 40.39 o 6 7 0 2671.32 2644.78 184.87 o 7 7 0 3650.97 3640.87 224.88 o 8 7 0 19521.26 18858.44 546.85 o 9 7 0 3790.37 3333.13 245.55 o 0 8 0 1040.32 1259.09 120.46 o 1 8 0 61.04 501.45 48.21 o 2 8 0 5897.62 6323.18 277.10 o 3 8 0 107.26 0.46 99.85 o 4 8 0 633.40 676.68 57.61 o 5 8 0 1595.33 1592.87 150.93 o 6 8 0 5782.86 6064.89 315.67 o 7 8 0 11795.06 11850.51 440.15 o 1 9 0 3447.74 3736.21 240.36 o 2 9 0 7710.59 8675.92 369.16 o 3 9 0 160.44 200.02 36.51 o 4 9 0 1139.27 1081.28 105.30 o 5 9 0 10.63 30.95 34.07 o -13 0 1 10731.30 11861.74 487.35 o -11 0 1 39636.45 43245.09 877.81 o -9 0 1 4.98 -23.42 66.46 o -7 0 1 14992.97 16314.73 432.39 o -5 0 1 13635.32 14251.50 358.87 o -3 0 1 2992.19 2905.15 136.41 o -1 0 1 647.48 682.75 46.68 o 1 0 1 5202.58 5091.07 126.72 o 3 0 1 231945.53 251483.58 2062.88 o 5 0 1 1959.44 2152.64 147.22 o 7 0 1 16028.26 17668.89 466.32 o 9 0 1 16758.62 19618.94 544.48 o 11 0 1 6148.23 7060.80 359.36 o 13 0 1 28.19 281.44 43.34 o -14 1 1 163.36 239.19 46.47 o -13 1 1 8633.21 8588.05 426.03 o -12 1 1 1225.10 1331.42 124.75 o -11 1 1 16641.82 18105.45 561.21 o -10 1 1 16182.50 18223.96 543.87 o -9 1 1 12195.25 13021.49 435.56 o -8 1 1 23.61 564.93 56.42 o -7 1 1 2763.30 2999.45 196.03 o -6 1 1 33254.37 32588.26 587.11 o -5 1 1 66832.09 64974.19 791.66 o -4 1 1 4067.09 4126.00 149.13 o -3 1 1 44824.77 43377.17 470.81 o -2 1 1 30710.29 30386.64 315.47 o -1 1 1 6399.82 6741.42 104.41 o 0 1 1 2951.05 3036.56 58.59 o 1 1 1 219.51 267.16 23.53 o 2 1 1 22425.49 21808.62 248.75 o 3 1 1 13160.04 12503.51 217.17 o 4 1 1 1059.32 1154.91 81.17 o 5 1 1 56405.12 54543.20 701.86 o 6 1 1 522.92 838.86 67.22 o 7 1 1 6124.33 6236.00 280.82 o 8 1 1 16223.79 17387.68 494.13 o 9 1 1 41867.82 43196.27 850.06 o 10 1 1 1113.98 1219.44 105.33 o 11 1 1 10210.18 12101.40 465.78 o 12 1 1 7459.76 7821.74 396.67 o 13 1 1 459.00 531.89 55.54 o 14 1 1 754.94 829.64 77.32 o -14 2 1 7781.59 8621.96 431.00 o -13 2 1 5898.06 5976.18 360.75 o -12 2 1 617.02 794.48 77.39 o -11 2 1 3364.62 3434.30 269.16 o -10 2 1 10598.33 11015.87 436.15 o -9 2 1 725.39 974.64 95.54 o -8 2 1 4163.46 4018.66 229.33 o -7 2 1 43562.41 41458.96 681.42 o -6 2 1 3586.95 3555.40 165.09 o -5 2 1 735.89 741.56 73.58 o -4 2 1 22654.39 22355.29 343.96 o -3 2 1 2887.15 3096.95 106.60 o -2 2 1 577.67 361.52 35.44 o -1 2 1 75002.53 73698.07 574.78 o 0 2 1 6111.32 6328.29 116.67 o 1 2 1 2444.09 2500.63 74.75 o 2 2 1 47146.34 46657.01 437.28 o 3 2 1 53661.93 55266.00 534.81 o 4 2 1 59490.19 57743.19 607.42 o 5 2 1 9617.36 8997.39 233.91 o 6 2 1 3088.11 3141.26 155.11 o 7 2 1 2831.70 3020.27 175.50 o 8 2 1 31817.76 29945.35 619.79 o 9 2 1 3341.23 3345.80 223.93 o 10 2 1 2312.80 2815.57 217.80 o 11 2 1 13361.81 13727.85 516.45 o 12 2 1 1091.58 1230.34 103.48 o 13 2 1 807.56 785.57 72.54 o -13 3 1 9413.35 10045.43 474.49 o -12 3 1 8062.98 8669.16 429.64 o -11 3 1 2276.76 2283.73 218.04 o -10 3 1 22922.72 22420.94 612.19 o -9 3 1 9110.22 8445.27 343.03 o -8 3 1 2017.17 1801.89 150.43 o -7 3 1 38791.89 35851.05 613.84 o -6 3 1 936.41 846.16 65.36 o -5 3 1 1913.64 1914.03 116.20 o -4 3 1 4190.66 4093.41 147.10 o -3 3 1 2359.82 2320.09 98.15 o -2 3 1 337.18 521.14 46.66 o -1 3 1 79686.21 79814.92 672.65 o 0 3 1 6740.39 6834.81 148.42 o 1 3 1 11565.47 11991.64 204.05 o 2 3 1 8902.03 8942.17 184.07 o 3 3 1 693.99 780.63 61.02 o 4 3 1 14021.71 13628.96 268.82 o 5 3 1 31986.97 32013.09 475.06 o 6 3 1 42593.22 40277.17 593.46 o 7 3 1 18294.70 16475.28 396.27 o 8 3 1 16477.85 15197.01 420.08 o 9 3 1 2260.56 1920.22 167.23 o 10 3 1 2.32 -74.82 74.82 o 11 3 1 7.35 60.15 43.72 o 12 3 1 1240.69 1253.52 120.94 o 13 3 1 10795.78 11192.53 509.93 o -13 4 1 127.83 104.65 114.46 o -12 4 1 2778.35 2791.08 248.71 o -11 4 1 65.09 47.53 57.34 o -10 4 1 431.18 514.55 45.88 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85.49 o 1 8 1 5653.71 6188.87 270.98 o 2 8 1 169.53 265.97 30.50 o 3 8 1 4103.38 4309.48 241.98 o 4 8 1 3.02 -86.08 86.08 o 5 8 1 284.65 484.62 46.55 o 6 8 1 94.92 -22.51 82.51 o 7 8 1 559.68 641.97 63.99 o -5 9 1 5025.22 4729.22 282.28 o -4 9 1 112.18 123.43 91.56 o -3 9 1 61.64 70.95 48.75 o -2 9 1 0.29 71.33 61.52 o -1 9 1 91.86 -8.75 81.45 o 0 9 1 1846.45 2038.02 171.16 o 1 9 1 21367.62 22695.04 580.41 o 2 9 1 1226.34 1216.97 105.09 o 3 9 1 3617.89 3951.24 259.25 o 4 9 1 2870.09 3115.30 223.92 o -14 0 2 824.69 1063.00 103.21 o -12 0 2 1640.81 1952.80 185.17 o -10 0 2 8219.02 9104.44 365.94 o -8 0 2 107594.84 118615.36 1409.90 o -6 0 2 8490.40 8989.39 299.24 o -4 0 2 67855.83 70344.97 843.03 o -2 0 2 23439.37 21952.93 347.89 o 0 0 2 2221.47 2059.28 81.41 o 2 0 2 25723.90 25440.84 413.49 o 4 0 2 78720.55 84843.02 1008.07 o 6 0 2 92016.61 105388.74 1261.19 o 8 0 2 8591.86 9792.67 372.09 o 10 0 2 27009.37 30128.06 727.61 o 12 0 2 14837.83 16452.16 564.95 o 14 0 2 2971.63 3062.79 273.08 o -14 1 2 10345.91 10918.69 491.63 o -13 1 2 1715.85 1967.75 145.84 o -12 1 2 1380.01 1384.47 123.56 o -11 1 2 52.71 51.48 50.80 o -10 1 2 7076.22 8142.05 364.84 o -9 1 2 15.31 70.11 67.15 o -8 1 2 11389.89 12799.86 408.53 o -7 1 2 22418.29 23688.15 536.44 o -6 1 2 389.11 473.46 46.12 o -5 1 2 2285.88 2343.29 139.84 o -4 1 2 2465.88 2936.41 129.28 o -3 1 2 62033.98 59359.58 594.78 o -2 1 2 247043.41 234840.81 1552.25 o -1 1 2 43974.56 44254.93 367.93 o 0 1 2 1884.26 2034.69 53.02 o 1 1 2 14091.98 13962.01 161.18 o 2 1 2 25688.38 25935.46 280.24 o 3 1 2 1060.28 958.37 65.65 o 4 1 2 8.44 103.34 16.27 o 5 1 2 12212.88 12158.01 301.16 o 6 1 2 5040.78 5266.99 228.52 o 7 1 2 910.67 879.18 77.85 o 8 1 2 17272.23 17628.70 512.79 o 9 1 2 47.00 4.79 64.87 o 10 1 2 1813.18 1989.50 187.77 o 11 1 2 3977.18 4153.32 298.21 o 12 1 2 9429.74 10189.89 459.78 o 13 1 2 79.49 165.33 36.35 o 14 1 2 12804.67 14602.84 575.32 o -14 2 2 1.28 -1.90 94.67 o -13 2 2 2404.12 2816.33 239.84 o -12 2 2 6701.30 7515.63 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