#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181270 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234841.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_2234841_Fobs loop_ _publ_author_name 'Deng, Yi-Fang' 'Nie, Xue' _publ_section_title ; Poly[[diaqua[\m~2~-3-carboxy-5-(pyridine-4-carboxamido)benzoato][\m~4~-5-(pyridine-4-carboxamido)isophthalato]cerium(III)] monohydrate] ; _journal_coeditor_code XU5485 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m530 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.443 _cell_angle_beta 78.753 _cell_angle_gamma 64.166 _cell_length_a 9.6742 _cell_length_b 10.6187 _cell_length_c 15.8542 _exptl_crystal_F_000 762.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file xu5485Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.70 _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' 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 7176.10 6709.31 301.59 o 2 0 0 17122.49 17548.44 1040.37 o 3 0 0 1078.97 1291.16 48.21 o 4 0 0 2415.52 2826.40 96.97 o 5 0 0 992.69 994.25 51.21 o 6 0 0 1364.21 1400.61 90.92 o 7 0 0 335.92 310.97 31.94 o 8 0 0 3019.18 3100.99 289.64 o 9 0 0 1017.04 1055.06 57.33 o -8 1 0 1484.30 1433.56 141.73 o -7 1 0 1857.10 1675.27 123.77 o -6 1 0 2185.77 2290.84 110.88 o -5 1 0 238.88 258.82 19.90 o -4 1 0 5379.12 5671.99 285.08 o -3 1 0 2.19 6.19 4.57 o -2 1 0 10522.30 9975.97 1191.95 o -1 1 0 901.63 790.75 18.88 o 0 1 0 6961.37 8006.13 72.92 o 1 1 0 3822.69 4118.53 45.45 o 2 1 0 4313.02 4312.55 541.14 o 3 1 0 465.90 502.69 27.52 o 4 1 0 161.12 149.44 18.11 o 5 1 0 6134.66 5753.05 662.36 o 6 1 0 779.22 738.06 79.55 o 7 1 0 1927.69 1848.21 196.75 o 8 1 0 24.42 23.38 6.96 o 9 1 0 1941.06 2134.15 55.63 o 10 1 0 2.01 10.56 12.02 o -8 2 0 1348.55 1262.12 61.56 o -7 2 0 33.32 18.37 7.88 o -6 2 0 2626.38 2697.65 113.30 o -5 2 0 59.33 77.19 7.66 o -4 2 0 5166.18 5586.71 446.10 o -3 2 0 691.24 813.63 79.83 o -2 2 0 15878.94 15468.86 1455.08 o -1 2 0 17794.33 15793.87 1063.11 o 0 2 0 8972.95 9566.35 223.62 o 1 2 0 11494.73 13167.22 108.46 o 2 2 0 5669.77 6632.26 75.92 o 3 2 0 1333.39 1382.73 39.84 o 4 2 0 2405.76 2372.31 38.38 o 5 2 0 3019.94 3030.78 310.32 o 6 2 0 492.31 452.71 41.01 o 7 2 0 2431.15 2328.98 245.11 o 8 2 0 41.21 39.63 7.67 o 9 2 0 2295.73 2482.73 79.89 o 10 2 0 129.60 146.93 18.84 o -8 3 0 1498.48 1513.94 71.23 o -7 3 0 6.67 5.92 10.80 o -6 3 0 3000.17 2959.73 176.76 o -5 3 0 146.44 147.05 13.60 o -4 3 0 3905.13 3547.82 446.32 o -3 3 0 205.19 340.36 27.20 o -2 3 0 8463.67 8324.41 309.42 o -1 3 0 155.60 141.13 6.33 o 0 3 0 172.65 174.70 7.05 o 1 3 0 1081.54 1327.20 28.31 o 2 3 0 9203.01 10350.45 105.32 o 3 3 0 2470.01 2743.24 54.98 o 4 3 0 274.39 269.99 19.06 o 5 3 0 644.36 594.95 23.48 o 6 3 0 21.42 18.80 6.09 o 7 3 0 1855.15 1833.40 131.03 o 8 3 0 85.93 101.33 14.72 o 9 3 0 2211.92 2343.90 58.85 o 10 3 0 36.53 46.09 12.44 o 11 3 0 1148.66 1260.76 48.90 o -8 4 0 833.04 945.14 59.54 o -7 4 0 192.21 189.22 28.27 o -6 4 0 2477.08 2446.53 87.22 o -5 4 0 605.07 586.63 26.56 o -4 4 0 3784.81 3243.26 315.67 o -3 4 0 1338.05 1169.20 144.81 o -2 4 0 5124.25 4887.66 211.60 o -1 4 0 1549.56 1815.52 75.97 o 0 4 0 1357.04 1330.01 67.71 o 1 4 0 2840.43 3009.19 47.99 o 2 4 0 1535.77 1689.31 40.00 o 3 4 0 25915.24 27800.59 228.53 o 4 4 0 0.46 4.55 4.70 o 5 4 0 3590.82 3759.84 81.47 o 6 4 0 39.36 32.82 10.33 o 7 4 0 5395.28 5660.31 116.92 o 8 4 0 55.56 46.01 15.03 o 9 4 0 548.82 581.48 42.78 o 10 4 0 728.05 730.89 50.90 o 11 4 0 971.39 1133.70 66.72 o -7 5 0 215.09 257.45 34.14 o -6 5 0 876.51 935.37 56.16 o -5 5 0 632.13 589.57 45.92 o -4 5 0 2335.91 2162.72 325.30 o -3 5 0 805.10 728.23 56.58 o -2 5 0 1490.44 1357.25 47.33 o -1 5 0 4679.42 5311.12 522.18 o 0 5 0 24.58 18.79 4.17 o 1 5 0 3849.46 4010.91 140.56 o 2 5 0 1376.23 1470.13 39.63 o 3 5 0 8955.36 9946.69 122.69 o 4 5 0 1.13 1.13 4.55 o 5 5 0 4088.44 4665.63 94.19 o 6 5 0 714.61 670.27 37.70 o 7 5 0 3136.85 3295.70 90.34 o 8 5 0 3103.89 3126.39 93.91 o 9 5 0 2347.81 2381.13 87.15 o 10 5 0 530.54 513.35 43.57 o 11 5 0 842.83 844.66 58.55 o -6 6 0 1297.14 1352.70 71.46 o -5 6 0 1097.15 927.15 55.78 o -4 6 0 1478.74 1321.23 177.35 o -3 6 0 3357.74 3201.38 323.30 o -2 6 0 180.11 186.50 20.10 o -1 6 0 3048.55 3102.53 75.31 o 0 6 0 8.13 16.66 4.66 o 1 6 0 5098.16 5839.75 234.07 o 2 6 0 355.03 379.72 21.69 o 3 6 0 3400.67 3474.69 71.51 o 4 6 0 110.46 88.13 14.27 o 5 6 0 6903.95 7570.12 126.02 o 6 6 0 1705.29 1444.07 56.91 o 7 6 0 1166.32 1213.81 56.06 o 8 6 0 939.28 904.10 51.70 o 9 6 0 505.60 449.87 39.63 o 10 6 0 818.10 818.69 55.26 o 11 6 0 112.21 127.67 28.74 o -5 7 0 780.54 809.82 55.73 o -4 7 0 289.38 283.37 32.30 o -3 7 0 2431.00 2321.90 279.94 o -2 7 0 77.04 90.62 17.89 o -1 7 0 1974.94 1978.31 64.89 o 0 7 0 699.95 665.29 36.72 o 1 7 0 2001.07 1948.97 62.03 o 2 7 0 335.48 350.35 30.14 o 3 7 0 2877.91 3040.13 69.73 o 4 7 0 1470.92 1457.55 51.74 o 5 7 0 4721.61 4937.07 103.49 o 6 7 0 3621.26 3675.70 94.28 o 7 7 0 1311.22 1226.77 57.94 o 8 7 0 5750.89 5823.90 134.85 o 9 7 0 82.34 79.16 20.99 o 10 7 0 260.69 218.90 32.87 o 11 7 0 68.21 71.93 23.57 o -4 8 0 15.57 9.67 11.03 o -3 8 0 2113.70 2078.70 86.07 o -2 8 0 109.44 109.82 15.18 o -1 8 0 3793.36 3806.42 97.95 o 0 8 0 377.10 444.00 33.29 o 1 8 0 8995.69 9492.65 153.49 o 2 8 0 1070.79 1047.45 49.16 o 3 8 0 2684.80 2684.52 131.05 o 4 8 0 2846.96 2939.93 76.68 o 5 8 0 2199.09 1832.94 64.33 o 6 8 0 2008.37 2082.22 73.01 o 7 8 0 536.91 463.62 37.28 o 8 8 0 215.32 251.58 29.49 o 9 8 0 404.16 373.24 36.67 o 10 8 0 1621.84 1568.12 78.79 o -3 9 0 758.85 833.95 57.99 o -2 9 0 138.56 131.89 25.12 o -1 9 0 2792.11 2800.29 89.92 o 0 9 0 1323.40 1439.47 63.15 o 1 9 0 227.61 237.21 27.05 o 2 9 0 2266.01 2190.45 76.25 o 3 9 0 317.04 332.53 30.52 o 4 9 0 3340.79 3456.10 86.21 o 5 9 0 31.72 68.51 16.62 o 6 9 0 4565.75 4562.01 112.17 o 7 9 0 90.92 106.73 22.21 o 8 9 0 1340.56 1357.49 67.57 o 9 9 0 183.16 188.00 30.00 o 10 9 0 1377.12 1271.19 72.22 o -2 10 0 817.43 795.31 58.22 o 0 10 0 1094.60 985.80 56.20 o 1 10 0 637.48 642.10 44.89 o 2 10 0 2813.15 2852.50 93.25 o 3 10 0 412.30 399.44 35.73 o 4 10 0 2872.65 2636.37 90.57 o 5 10 0 392.20 376.29 32.91 o 6 10 0 1764.39 1837.03 72.92 o 7 10 0 7.92 19.63 13.52 o 8 10 0 807.64 830.80 54.18 o 9 10 0 106.12 109.12 25.36 o 0 11 0 949.87 903.72 56.20 o 1 11 0 35.72 50.62 18.27 o 2 11 0 1545.55 1515.72 72.36 o 3 11 0 13.90 24.93 14.46 o 4 11 0 1634.10 1556.06 73.58 o 5 11 0 280.99 226.98 30.80 o 7 11 0 363.87 366.43 36.20 o 8 11 0 875.40 876.02 57.14 o 9 11 0 391.49 424.37 41.60 o 2 12 0 1625.48 1629.16 78.98 o 3 12 0 161.62 141.00 27.94 o 4 12 0 1228.66 1236.72 69.07 o 5 12 0 160.00 154.10 28.88 o 6 12 0 854.80 782.49 56.11 o -5 -12 1 214.02 205.14 31.51 o -4 -12 1 1962.54 1862.90 84.66 o -3 -12 1 2.04 11.55 12.77 o -8 -11 1 1381.13 1314.34 70.76 o -7 -11 1 235.90 206.32 30.29 o -6 -11 1 1127.50 1198.69 62.07 o -4 -11 1 2505.87 2499.17 93.16 o -3 -11 1 30.82 59.54 19.35 o -2 -11 1 2782.37 2909.55 99.26 o -1 -11 1 549.02 548.47 44.28 o -9 -10 1 284.81 271.35 32.77 o -8 -10 1 1592.39 1568.87 75.41 o -7 -10 1 10.32 5.07 11.27 o -6 -10 1 1293.42 1314.20 62.97 o -5 -10 1 296.96 301.63 30.52 o -4 -10 1 1410.86 1336.22 64.37 o -3 -10 1 876.95 857.33 51.18 o -2 -10 1 1818.14 1938.92 76.35 o -1 -10 1 455.88 423.90 36.72 o 0 -10 1 642.95 700.18 46.95 o 1 -10 1 309.34 287.97 33.57 o 2 -10 1 690.85 798.22 58.04 o -10 -9 1 2359.07 2371.84 99.64 o -9 -9 1 140.36 137.11 27.42 o -8 -9 1 2240.48 2224.63 87.57 o -7 -9 1 186.81 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