#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233130.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_2233130_Fobs loop_ _publ_author_name 'Ma, Ning' 'Zhang, Tong' 'Yang, Guang-Rui' _publ_section_title ; Pentaaqua(5-carboxypyridine-2-carboxylato-\k^2^N,O^2^)(pyridine-2,5-dicarboxylato-\k^2^N,O^2^)cerium(III) tetrahydrate ; _journal_coeditor_code EZ2275 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m41 _journal_page_last m42 _journal_volume 68 _journal_year 2012 _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 93.650 _cell_angle_gamma 90.000 _cell_length_a 14.0652 _cell_length_b 9.6485 _cell_length_c 33.3451 _exptl_crystal_F_000 2536.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ez2275Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NJY1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.92 _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 6 0 0 37933.16 37617.05 1010.46 o 8 0 0 130736.01 130832.93 1499.73 o 10 0 0 32568.23 31513.88 522.13 o 12 0 0 20045.28 19190.94 537.32 o 14 0 0 14253.72 13835.41 581.02 o 16 0 0 51.20 241.09 124.16 o 1 1 0 53521.16 53985.44 588.86 o 3 1 0 5329.23 4926.69 98.65 o 5 1 0 153.33 206.96 26.48 o 7 1 0 2600.11 2743.45 82.73 o 9 1 0 11107.78 10455.68 182.23 o 11 1 0 285.48 354.27 49.00 o 13 1 0 2832.08 2935.38 143.76 o 15 1 0 2204.85 2329.90 178.52 o 0 2 0 101391.75 108215.11 1643.01 o 2 2 0 1026.00 955.12 62.90 o 4 2 0 50153.05 49792.35 509.97 o 6 2 0 10486.05 10741.20 138.99 o 8 2 0 289.04 413.82 56.20 o 10 2 0 17850.43 18311.88 593.41 o 12 2 0 63.81 98.02 52.66 o 14 2 0 14063.48 13897.11 398.29 o 16 2 0 280.67 487.00 159.72 o 1 3 0 30018.91 30942.81 607.54 o 3 3 0 227.41 235.42 26.38 o 5 3 0 101157.87 99814.02 724.18 o 7 3 0 15416.89 14952.51 199.54 o 9 3 0 29416.04 29438.58 419.01 o 11 3 0 17646.32 17355.71 329.37 o 13 3 0 15906.77 16451.73 351.33 o 15 3 0 15299.53 14934.23 493.63 o 0 4 0 378.71 494.23 74.13 o 2 4 0 12848.04 12885.97 173.91 o 4 4 0 11794.58 11454.11 173.73 o 6 4 0 38.53 79.32 27.56 o 8 4 0 16915.82 16869.63 268.81 o 10 4 0 1873.53 1903.79 108.72 o 12 4 0 4.24 55.14 67.24 o 14 4 0 1479.57 1476.87 153.34 o 1 5 0 89514.36 91832.69 919.30 o 3 5 0 1297.57 1240.20 59.83 o 5 5 0 64730.96 63721.66 600.89 o 7 5 0 11506.45 11613.03 204.19 o 9 5 0 25285.55 24468.80 457.07 o 11 5 0 9181.70 8467.42 313.88 o 13 5 0 4171.65 4171.06 239.16 o 15 5 0 5283.78 5447.49 290.63 o 0 6 0 29356.40 28911.44 599.10 o 2 6 0 7788.15 8100.55 159.59 o 4 6 0 48309.93 46664.25 483.99 o 6 6 0 18746.78 18427.74 270.19 o 8 6 0 20730.21 20650.77 368.49 o 10 6 0 24439.23 23802.01 542.13 o 12 6 0 236.12 224.76 98.44 o 14 6 0 9796.08 10111.41 850.44 o 1 7 0 3009.36 3169.97 90.94 o 3 7 0 288.01 408.84 59.82 o 5 7 0 160.47 93.67 46.93 o 7 7 0 1138.12 1384.65 103.15 o 9 7 0 533.83 466.24 103.67 o 11 7 0 73.45 97.35 97.94 o 13 7 0 804.20 890.06 151.05 o 0 8 0 61485.76 65203.85 1451.95 o 2 8 0 5085.58 5587.67 132.94 o 4 8 0 57138.68 55634.36 878.41 o 6 8 0 25654.81 24751.92 428.74 o 8 8 0 9560.73 10148.65 428.53 o 10 8 0 20542.87 21806.45 575.92 o 1 9 0 3239.09 3463.12 128.13 o 3 9 0 539.81 550.43 79.16 o 5 9 0 4339.97 4732.83 234.37 o 7 9 0 309.13 264.34 89.49 o 9 9 0 6693.81 6836.22 319.02 o 0 10 0 6540.39 6981.22 273.84 o 2 10 0 132.82 131.21 60.60 o 4 10 0 5514.86 5625.77 263.48 o 6 10 0 3203.94 3369.38 220.69 o 8 10 0 34.69 21.59 95.83 o 1 11 0 12609.31 13042.26 406.62 o 3 11 0 7354.57 7958.30 441.19 o -15 1 1 1250.88 1369.46 144.18 o -13 1 1 32108.39 31607.23 489.94 o -11 1 1 887.66 1041.65 70.76 o -9 1 1 65101.44 64324.91 603.17 o -7 1 1 34525.28 35344.61 358.91 o -5 1 1 57813.18 58020.55 495.17 o -3 1 1 59714.23 61005.38 492.83 o -1 1 1 871.78 992.02 32.67 o 1 1 1 156030.48 150807.89 2656.48 o 3 1 1 10020.70 10597.76 128.71 o 5 1 1 140065.67 139364.83 1179.57 o 7 1 1 73543.06 72196.69 625.52 o 9 1 1 2364.28 2707.74 92.56 o 11 1 1 26179.61 26044.72 402.05 o 13 1 1 1251.09 1258.33 101.05 o 15 1 1 10332.25 10152.56 363.52 o -16 2 1 1822.15 1988.37 253.14 o -14 2 1 4573.21 4659.11 188.98 o -12 2 1 13769.97 13428.78 296.67 o -10 2 1 6498.54 6159.59 178.21 o -8 2 1 53238.86 53447.66 511.37 o -6 2 1 7220.42 7581.17 131.49 o -4 2 1 40803.60 39506.34 316.55 o -2 2 1 11388.31 11926.70 134.08 o 0 2 1 59644.20 63714.02 871.83 o 2 2 1 35585.19 36119.25 448.09 o 4 2 1 18.39 85.48 20.88 o 6 2 1 46372.62 45403.67 379.30 o 8 2 1 4195.90 4038.50 167.73 o 10 2 1 18006.01 18220.39 316.77 o 12 2 1 15126.87 15782.84 324.13 o 14 2 1 6236.90 6539.50 222.70 o 16 2 1 7901.03 8399.60 346.34 o -15 3 1 2204.07 2165.45 181.73 o -13 3 1 6632.82 7015.85 439.98 o -11 3 1 59.68 234.99 58.76 o -9 3 1 2495.40 2627.57 115.69 o -7 3 1 4220.10 4312.16 93.21 o -5 3 1 355.85 423.74 31.08 o -3 3 1 34940.57 36780.36 345.24 o -1 3 1 13895.26 14711.09 192.44 o 1 3 1 21330.48 20880.10 248.47 o 3 3 1 9061.86 9232.57 155.57 o 5 3 1 56.56 195.03 32.52 o 7 3 1 7351.97 7250.37 225.09 o 9 3 1 632.81 752.63 69.59 o 11 3 1 10940.64 10661.29 257.41 o 13 3 1 21.94 272.74 69.79 o 15 3 1 116.87 165.66 129.89 o -14 4 1 15161.25 15377.97 522.26 o -12 4 1 20207.42 19174.95 1317.24 o -10 4 1 6743.66 6472.75 192.70 o -8 4 1 81837.63 78123.38 725.90 o -6 4 1 56.90 162.91 32.30 o -4 4 1 102217.51 97437.48 813.30 o -2 4 1 26247.39 25698.86 273.60 o 0 4 1 197562.98 209536.36 2253.00 o 2 4 1 124550.39 126929.77 1013.53 o 4 4 1 49904.62 52585.96 494.49 o 6 4 1 18929.96 18724.69 358.56 o 8 4 1 1694.70 1659.33 84.75 o 10 4 1 11810.38 11992.60 370.28 o 12 4 1 4101.82 3869.64 166.50 o 14 4 1 2834.76 2611.98 253.74 o -15 5 1 142.64 271.28 97.18 o -13 5 1 7783.97 7825.57 323.38 o -11 5 1 1563.61 1314.53 185.64 o -9 5 1 15401.88 14886.43 319.81 o -7 5 1 15703.24 16459.88 247.25 o -5 5 1 1774.73 1967.27 94.13 o -3 5 1 52590.54 54521.61 514.52 o -1 5 1 598.74 709.31 51.68 o 1 5 1 67226.36 71186.75 941.14 o 3 5 1 4752.99 4816.90 114.93 o 5 5 1 21450.71 21473.59 299.96 o 7 5 1 9442.27 9371.01 249.94 o 9 5 1 7887.85 7684.66 183.19 o 11 5 1 4419.74 5057.74 243.95 o 13 5 1 341.31 728.94 121.94 o -14 6 1 3993.76 4052.37 257.74 o -12 6 1 3536.80 3337.41 268.51 o -10 6 1 1217.77 1450.15 147.00 o -8 6 1 3895.24 3738.47 187.14 o -6 6 1 2581.29 2489.55 96.80 o -4 6 1 14907.31 14063.12 576.55 o -2 6 1 26875.97 26395.09 314.78 o 0 6 1 4063.65 4085.10 122.45 o 2 6 1 23665.33 23295.38 293.27 o 4 6 1 13115.00 12957.88 213.31 o 6 6 1 28793.96 28732.77 361.62 o 8 6 1 4277.80 4437.55 171.30 o 10 6 1 3063.20 3060.46 194.68 o 12 6 1 3902.42 4062.42 241.42 o 14 6 1 1318.40 1554.66 171.30 o -13 7 1 21718.85 22449.96 612.16 o -11 7 1 864.13 938.64 138.41 o -9 7 1 29031.71 29414.93 621.50 o -7 7 1 19098.36 18968.93 466.47 o -5 7 1 12580.10 12885.36 317.12 o -3 7 1 49933.21 50651.45 527.32 o -1 7 1 2109.62 2024.76 125.49 o 1 7 1 45339.52 44494.41 420.70 o 3 7 1 7484.10 6802.24 186.35 o 5 7 1 35046.50 34024.45 413.44 o 7 7 1 20938.98 20694.34 377.25 o 9 7 1 4823.15 5379.76 260.79 o 11 7 1 14766.55 15050.63 464.91 o 13 7 1 174.58 187.55 103.94 o -10 8 1 61.85 261.37 94.81 o -8 8 1 2284.31 2351.53 184.73 o -6 8 1 1066.49 1231.14 129.32 o -4 8 1 5209.34 5255.67 182.15 o -2 8 1 45.08 124.47 50.21 o 0 8 1 432.22 457.77 52.77 o 2 8 1 3505.11 3747.23 110.44 o 4 8 1 349.19 358.08 65.91 o 6 8 1 10866.40 10671.50 277.24 o 8 8 1 104.89 150.90 94.93 o 10 8 1 1632.61 1614.71 183.83 o -9 9 1 16902.19 17185.06 726.58 o -7 9 1 2591.28 2656.01 225.12 o -5 9 1 15784.22 15674.70 433.05 o -3 9 1 29001.35 28072.97 460.03 o -1 9 1 2045.83 1954.43 98.97 o 1 9 1 24763.33 24180.53 347.13 o 3 9 1 4401.85 4789.34 182.37 o 5 9 1 1519.48 1765.30 123.95 o 7 9 1 3800.52 4035.47 231.22 o 9 9 1 3411.87 3536.46 234.11 o -8 10 1 19260.24 19849.57 1101.47 o -6 10 1 14.76 20.63 73.47 o -4 10 1 33039.73 32385.47 655.88 o -2 10 1 16331.08 16083.99 354.39 o 0 10 1 10248.96 10698.42 242.00 o 2 10 1 16878.48 16804.06 446.17 o 4 10 1 27.48 28.54 68.15 o 6 10 1 22794.13 24610.97 600.66 o 8 10 1 79.08 50.54 120.54 o -3 11 1 269.99 272.43 127.17 o -1 11 1 263.92 718.44 170.57 o 1 11 1 467.20 451.87 101.35 o 3 11 1 292.86 392.37 143.45 o -16 0 2 23500.98 21671.35 791.37 o -14 0 2 78.63 84.38 87.39 o -12 0 2 116036.79 112538.35 1661.09 o -10 0 2 11746.12 11632.96 1639.70 o -8 0 2 191479.61 192454.22 2119.94 o -6 0 2 118763.92 119149.20 1336.14 o -4 0 2 130807.38 129869.41 1554.41 o -2 0 2 291722.19 282928.16 4350.42 o 2 0 2 162754.14 161168.78 2394.60 o 6 0 2 110620.52 112544.00 2233.98 o 8 0 2 1704.41 1747.80 97.78 o 10 0 2 5347.56 5526.36 192.41 o 12 0 2 34704.32 35309.07 916.74 o 14 0 2 1930.92 1819.00 222.40 o 16 0 2 4252.01 4345.00 350.18 o -15 1 2 1790.97 2052.05 171.59 o -13 1 2 2580.96 2721.61 141.43 o -11 1 2 13187.13 12791.47 287.26 o -9 1 2 208.62 386.35 45.38 o -7 1 2 19749.10 20019.86 242.75 o -5 1 2 3873.27 3996.50 105.61 o -3 1 2 6736.17 7296.96 109.44 o -1 1 2 18274.11 19401.49 231.30 o 1 1 2 810.91 765.25 34.72 o 3 1 2 83.88 165.11 21.20 o 5 1 2 41084.02 41858.92 375.19 o 7 1 2 12707.08 12266.22 174.06 o 9 1 2 451.43 559.81 47.74 o 11 1 2 8214.01 8474.71 217.49 o 13 1 2 1703.93 1790.58 117.29 o 15 1 2 62.71 215.54 85.39 o -16 2 2 4219.61 4544.50 368.86 o -14 2 2 1208.92 1366.44 139.06 o -12 2 2 18209.56 17233.81 846.48 o -10 2 2 3255.41 3714.33 126.23 o -8 2 2 13778.25 13580.73 206.18 o -6 2 2 57382.66 57495.84 512.36 o -4 2 2 52.31 137.76 18.41 o -2 2 2 48279.36 48609.31 397.10 o 0 2 2 1237.05 1154.20 57.56 o 2 2 2 58223.33 59268.49 569.81 o 4 2 2 229.52 165.48 24.28 o 6 2 2 77788.25 77716.66 589.11 o 8 2 2 11889.50 11508.20 210.44 o 10 2 2 13.71 53.78 38.60 o 12 2 2 26831.74 26046.55 422.79 o 14 2 2 691.18 856.74 95.71 o 16 2 2 7164.43 7388.60 325.19 o -15 3 2 8836.23 8926.98 452.64 o -13 3 2 5683.59 5754.16 370.07 o -11 3 2 24573.42 24647.26 399.11 o -9 3 2 2911.37 2818.84 217.80 o -7 3 2 67941.27 67365.89 540.59 o -5 3 2 26987.41 27970.32 257.68 o -3 3 2 54873.11 54861.51 473.80 o -1 3 2 38729.94 39417.90 403.10 o 1 3 2 495.24 405.63 32.93 o 3 3 2 52626.17 51187.76 471.86 o 5 3 2 3868.41 3815.90 223.06 o 7 3 2 62746.20 62427.32 506.19 o 9 3 2 24715.82 23769.54 402.29 o 11 3 2 7367.43 7275.91 210.74 o 13 3 2 21713.22 21922.57 490.71 o 15 3 2 1417.26 1414.52 239.88 o -14 4 2 162.74 221.52 90.67 o -12 4 2 550.17 494.77 100.54 o -10 4 2 5.53 49.15 46.05 o -8 4 2 3663.48 3752.33 113.58 o -6 4 2 2895.56 2788.65 92.95 o -4 4 2 24862.48 27237.71 293.49 o -2 4 2 16196.21 17245.88 205.18 o 0 4 2 12738.52 14787.09 209.08 o 2 4 2 17374.72 18567.36 258.63 o 4 4 2 1869.36 1903.81 70.47 o 6 4 2 11090.84 10709.24 186.04 o 8 4 2 2562.76 2605.14 100.57 o 10 4 2 1151.04 1280.46 115.56 o 12 4 2 746.23 698.67 84.66 o 14 4 2 812.10 1132.86 138.74 o -15 5 2 601.82 677.05 132.38 o -13 5 2 10793.73 10942.96 517.13 o -11 5 2 21294.96 20641.81 501.92 o -9 5 2 734.42 773.24 80.52 o -7 5 2 42199.39 39855.39 434.71 o -5 5 2 7640.18 8330.50 154.16 o -3 5 2 9012.96 7980.04 161.81 o -1 5 2 66961.37 69286.73 701.54 o 3 5 2 47041.43 45582.87 456.32 o 5 5 2 5257.41 6008.43 138.84 o 7 5 2 33381.90 31822.81 384.10 o 9 5 2 6457.55 6582.39 190.42 o 11 5 2 23468.24 22871.42 529.13 o 13 5 2 15899.08 15358.65 455.69 o -14 6 2 1304.14 1383.41 189.86 o -12 6 2 11567.51 12222.63 533.10 o -10 6 2 10072.54 9119.48 494.53 o -8 6 2 16865.13 16555.69 424.96 o -6 6 2 15033.60 14771.76 287.63 o -4 6 2 4530.44 4328.53 172.08 o -2 6 2 43498.90 43991.05 449.18 o 0 6 2 330.65 344.42 43.36 o 2 6 2 46356.73 45012.01 407.21 o 4 6 2 5812.62 5830.53 307.35 o 6 6 2 14165.46 13923.82 238.12 o 8 6 2 42381.77 40915.98 481.72 o 10 6 2 12614.98 12411.03 305.08 o 12 6 2 15713.48 16136.74 473.43 o 14 6 2 64.96 67.39 91.10 o -13 7 2 742.10 969.64 263.39 o -11 7 2 1099.89 1162.91 148.16 o -9 7 2 7.11 68.17 70.26 o -7 7 2 321.94 469.51 88.98 o -5 7 2 3558.41 3717.02 146.88 o -3 7 2 18.76 100.59 35.25 o -1 7 2 4.40 92.37 35.47 o 1 7 2 1.83 41.67 27.13 o 3 7 2 7367.84 7407.52 143.81 o 5 7 2 6777.20 7249.34 173.42 o 7 7 2 3902.73 3527.71 155.46 o 9 7 2 1925.41 2023.94 175.09 o 11 7 2 3622.62 3699.38 235.56 o 13 7 2 897.35 940.21 147.64 o -10 8 2 8345.11 8165.62 343.54 o -8 8 2 15611.01 15592.33 844.71 o -6 8 2 37221.88 37293.98 1347.98 o -4 8 2 8044.15 7952.72 222.07 o -2 8 2 53273.29 52810.27 894.72 o 0 8 2 37.14 93.65 37.46 o 2 8 2 42864.04 43249.70 432.16 o 4 8 2 14238.77 14477.28 312.68 o 6 8 2 15929.38 16467.88 350.96 o 8 8 2 21805.96 21741.04 542.28 o 10 8 2 1137.89 1112.16 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