#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210442.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_2210442_Fobs loop_ _publ_author_name 'Rahahlia, N.' 'Benmerad, B.' 'Guehria-Laidoudi, A.' 'Dahaoui, S.' 'Lecomte, C.' _publ_section_title ; Poly[[tetraaqua-\m~4~-glutarato-cerium(III)] chloride dihydrate] ; _journal_coeditor_code XU2099 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2145 _journal_page_last m2147 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.500 _cell_angle_beta 95.531 _cell_angle_gamma 103.439 _cell_length_a 7.9320 _cell_length_b 8.8030 _cell_length_c 10.5090 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file xu2099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GCe in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.32 _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 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2 0 1521.39 1541.80 28.89 o -7 2 0 5720.67 5765.96 48.34 o -6 2 0 4199.03 4234.41 30.24 o -5 2 0 12834.10 13034.21 45.80 o -4 2 0 7041.67 7257.14 49.12 o -3 2 0 17243.42 17246.45 171.84 o -2 2 0 563.70 555.14 11.23 o -1 2 0 14126.83 14216.50 79.63 o 0 2 0 27.82 54.24 4.19 o 1 2 0 589.71 549.05 6.99 o 2 2 0 376.86 405.02 8.29 o 3 2 0 388.90 384.11 12.78 o 4 2 0 72.98 68.43 10.13 o 5 2 0 998.44 942.04 19.72 o 6 2 0 3071.54 2989.76 47.73 o 7 2 0 155.28 149.11 25.20 o 8 2 0 1261.15 1225.95 38.38 o 9 2 0 653.98 683.28 52.37 o -11 3 0 1954.19 2030.76 59.13 o -10 3 0 1156.38 1263.75 48.25 o -9 3 0 2008.86 2073.68 49.34 o -8 3 0 2650.62 2681.43 47.19 o -7 3 0 3681.57 3617.32 36.89 o -6 3 0 1223.47 1173.73 17.61 o -5 3 0 4749.52 4801.47 34.88 o -4 3 0 1329.87 1361.89 28.19 o -3 3 0 6934.67 7272.62 35.52 o -2 3 0 7107.41 7328.47 51.60 o -1 3 0 501.52 517.28 8.04 o 0 3 0 600.98 605.86 8.89 o 1 3 0 1453.01 1577.41 11.50 o 2 3 0 1797.36 1753.97 19.25 o 3 3 0 16.73 30.83 8.04 o 4 3 0 459.43 428.10 16.10 o 5 3 0 952.10 905.56 22.92 o 6 3 0 1912.85 1918.72 31.96 o 7 3 0 2228.58 2302.09 51.40 o 8 3 0 2687.59 2702.85 53.24 o 9 3 0 1612.87 1731.97 67.25 o -11 4 0 862.69 903.98 49.90 o -10 4 0 1890.02 1954.35 40.90 o -9 4 0 1796.36 1793.01 32.19 o -8 4 0 2155.08 2181.15 50.47 o -7 4 0 1330.12 1300.73 23.79 o -6 4 0 4597.10 4559.02 72.01 o -5 4 0 34.75 43.94 8.49 o -4 4 0 2361.53 2323.18 21.04 o -3 4 0 28.99 46.08 7.95 o -2 4 0 739.20 775.85 11.36 o -1 4 0 239.86 219.71 8.20 o 0 4 0 331.42 321.39 9.38 o 1 4 0 5041.98 5071.70 26.14 o 2 4 0 359.37 343.84 9.44 o 3 4 0 2697.45 2624.60 23.06 o 4 4 0 464.00 492.56 18.19 o 5 4 0 4647.53 4689.29 44.77 o 6 4 0 1149.53 1115.70 37.67 o 7 4 0 2485.69 2536.48 50.99 o 8 4 0 1050.91 1092.96 48.88 o -10 5 0 1419.05 1435.27 36.37 o -9 5 0 700.16 648.90 29.35 o -8 5 0 2487.95 2435.34 46.06 o -7 5 0 204.53 204.31 16.44 o -6 5 0 658.35 683.20 20.64 o -5 5 0 4.41 31.66 10.99 o -4 5 0 4.29 23.65 8.61 o -3 5 0 677.05 615.27 15.79 o -2 5 0 755.64 729.35 11.75 o -1 5 0 3032.74 2999.57 21.98 o 0 5 0 1066.78 1055.59 13.31 o 1 5 0 6743.54 6727.16 63.08 o 2 5 0 1122.14 1127.82 18.04 o 3 5 0 3213.41 3175.44 30.90 o 4 5 0 3148.33 3237.46 40.01 o 5 5 0 3275.69 3366.59 59.51 o 6 5 0 1851.68 1821.22 42.19 o 7 5 0 3054.77 3101.34 64.38 o 8 5 0 839.42 803.15 55.45 o -10 6 0 377.64 348.69 38.82 o -9 6 0 939.24 876.26 35.67 o -8 6 0 129.68 137.88 16.46 o -7 6 0 279.22 236.20 16.01 o -6 6 0 835.00 801.14 23.44 o -5 6 0 175.99 167.96 12.78 o -4 6 0 2480.75 2407.02 32.46 o -3 6 0 2973.79 3003.07 24.32 o -2 6 0 2285.69 2305.59 21.72 o -1 6 0 941.59 964.14 15.88 o 0 6 0 6188.64 6261.15 32.14 o 1 6 0 1426.51 1460.90 17.32 o 2 6 0 3997.22 4052.11 36.93 o 3 6 0 1561.74 1627.38 25.36 o 4 6 0 4979.52 5161.01 72.16 o 5 6 0 2963.95 2965.78 56.50 o 6 6 0 2199.39 2252.58 51.78 o 7 6 0 269.18 246.07 37.61 o -10 7 0 213.83 234.54 39.76 o -9 7 0 114.89 103.45 25.81 o -8 7 0 400.14 361.33 25.98 o -7 7 0 945.87 951.70 27.32 o -6 7 0 1978.16 2004.74 40.17 o -5 7 0 493.33 532.67 20.68 o -4 7 0 2695.38 2769.76 27.92 o -3 7 0 1540.57 1564.36 20.30 o -2 7 0 5726.34 5654.10 35.35 o -1 7 0 896.06 931.39 19.03 o 0 7 0 3980.59 4086.88 34.09 o 1 7 0 2665.22 2705.70 27.76 o 2 7 0 3610.44 3639.18 41.61 o 3 7 0 1558.22 1539.95 35.67 o 4 7 0 3386.74 3390.97 46.16 o 5 7 0 922.61 825.10 42.64 o 6 7 0 1080.93 1066.84 48.90 o -9 8 0 1015.21 971.27 35.09 o -8 8 0 797.47 769.36 31.25 o -7 8 0 2534.26 2545.86 36.60 o -6 8 0 2722.30 2786.01 38.03 o -5 8 0 1707.06 1729.07 28.40 o -4 8 0 1475.36 1521.41 25.01 o -3 8 0 4450.60 4472.14 34.96 o -2 8 0 2693.05 2720.05 27.42 o -1 8 0 5034.52 5083.01 75.74 o 0 8 0 2188.96 2158.00 37.85 o 1 8 0 2778.54 2761.93 39.18 o 2 8 0 460.52 445.58 31.66 o 3 8 0 383.25 354.79 29.46 o 4 8 0 150.25 116.29 35.88 o 5 8 0 325.44 271.45 44.60 o -9 9 0 985.58 935.59 50.44 o -8 9 0 960.12 905.59 36.12 o -7 9 0 3421.48 3507.95 44.00 o -6 9 0 1285.27 1281.05 29.09 o -5 9 0 2333.64 2258.86 33.70 o -4 9 0 597.63 571.74 23.89 o -3 9 0 4141.63 4189.56 42.71 o -2 9 0 1462.88 1452.03 29.42 o -1 9 0 2146.90 2103.88 33.20 o 0 9 0 809.61 781.30 34.03 o 1 9 0 1692.80 1652.63 44.13 o 2 9 0 121.14 62.46 21.58 o 3 9 0 279.94 256.92 40.85 o 4 9 0 336.20 359.80 68.29 o -8 10 0 1257.06 1234.45 44.28 o -7 10 0 2129.12 2184.32 45.37 o -6 10 0 1860.54 1849.59 42.03 o -5 10 0 1035.84 1044.97 33.84 o -4 10 0 1120.71 1161.04 41.73 o -3 10 0 239.91 226.78 28.39 o -2 10 0 473.26 427.76 29.53 o -1 10 0 58.99 63.66 25.07 o 0 10 0 12.37 18.31 18.86 o 1 10 0 1.11 23.77 23.34 o 2 10 0 55.62 73.06 37.11 o -6 11 0 910.89 908.77 49.86 o -5 11 0 322.79 298.59 47.98 o -4 11 0 925.14 896.35 52.81 o -3 11 0 191.84 168.97 31.30 o -2 11 0 330.35 352.04 43.20 o -1 11 0 283.12 230.57 44.01 o 0 11 0 40.45 43.80 31.17 o -1 -11 1 1010.56 994.96 76.50 o 0 -11 1 420.47 371.46 41.66 o 1 -11 1 1010.98 977.53 42.24 o 2 -11 1 1899.66 1993.94 55.69 o 3 -11 1 2759.96 2801.08 51.96 o 4 -11 1 1796.54 1904.62 76.36 o 5 -11 1 2121.31 2098.09 50.38 o 6 -11 1 963.96 970.70 52.66 o -3 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37.12 o 2 -8 1 384.28 342.93 15.22 o 3 -8 1 387.77 360.79 15.68 o 4 -8 1 53.93 51.10 10.87 o 5 -8 1 56.34 53.24 12.77 o 6 -8 1 427.93 372.96 23.47 o 7 -8 1 20.81 33.57 15.07 o 8 -8 1 815.55 781.74 33.91 o 9 -8 1 297.74 273.85 35.01 o -6 -7 1 1799.39 1781.73 100.25 o -5 -7 1 2404.20 2415.85 73.58 o -4 -7 1 907.21 896.42 40.30 o -3 -7 1 2041.26 2075.94 32.16 o -2 -7 1 184.85 152.29 18.20 o -1 -7 1 322.71 326.22 18.56 o 0 -7 1 13.39 20.15 11.19 o 1 -7 1 640.12 570.05 16.06 o 2 -7 1 391.38 417.08 14.70 o 3 -7 1 69.65 87.64 12.49 o 4 -7 1 1695.56 1727.44 29.20 o 5 -7 1 545.82 507.26 18.69 o 6 -7 1 1807.81 1734.25 27.00 o 7 -7 1 698.87 678.70 24.45 o 8 -7 1 1756.23 1705.67 31.36 o 9 -7 1 721.50 752.90 39.86 o 10 -7 1 1961.85 1898.23 53.96 o -7 -6 1 750.89 765.29 64.53 o -6 -6 1 909.17 910.42 41.23 o -5 -6 1 415.93 408.81 26.55 o -4 -6 1 1116.41 1030.15 26.89 o -3 -6 1 689.91 689.92 20.13 o -2 -6 1 235.11 201.63 15.79 o -1 -6 1 56.60 58.36 7.73 o 0 -6 1 433.57 402.25 12.22 o 1 -6 1 201.43 198.68 11.65 o 2 -6 1 875.87 850.70 14.49 o 3 -6 1 6024.92 5968.24 68.98 o 4 -6 1 2689.13 2621.22 31.34 o 5 -6 1 3391.15 3423.98 38.30 o 6 -6 1 2504.66 2509.34 32.11 o 7 -6 1 5802.88 5855.77 57.87 o 8 -6 1 1761.99 1719.18 27.18 o 9 -6 1 2141.92 2156.67 41.67 o 10 -6 1 1488.99 1492.16 52.64 o -8 -5 1 549.04 539.26 49.30 o -7 -5 1 273.69 248.92 37.78 o -6 -5 1 499.66 485.10 29.73 o -5 -5 1 26.40 41.59 13.31 o -4 -5 1 93.16 82.83 17.26 o -3 -5 1 391.23 387.63 17.20 o -2 -5 1 54.12 51.26 9.54 o -1 -5 1 3956.55 3808.16 60.23 o 0 -5 1 2204.39 2202.48 16.94 o 1 -5 1 4419.56 4272.83 45.15 o 2 -5 1 1119.20 1037.37 14.80 o 3 -5 1 9726.99 9933.91 83.87 o 4 -5 1 1577.23 1557.71 19.50 o 5 -5 1 1386.51 1396.85 27.24 o 6 -5 1 1532.03 1558.18 21.89 o 7 -5 1 5174.33 5295.79 41.70 o 8 -5 1 1367.07 1378.85 26.76 o 9 -5 1 3601.73 3731.98 47.05 o 10 -5 1 977.43 978.88 35.55 o -9 -4 1 29.47 55.60 38.22 o -8 -4 1 44.62 51.48 25.33 o -7 -4 1 13.80 15.38 16.66 o -6 -4 1 160.44 152.06 24.11 o -5 -4 1 3.50 17.89 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26.11 o 7 -3 1 631.80 553.67 18.79 o 8 -3 1 2222.91 2186.12 32.48 o 9 -3 1 105.72 79.06 16.60 o 10 -3 1 6.70 13.88 17.33 o -10 -2 1 248.37 261.95 68.94 o -9 -2 1 311.67 263.17 34.08 o -8 -2 1 1474.56 1489.90 48.57 o -7 -2 1 602.86 551.41 25.30 o -6 -2 1 2376.92 2425.08 35.07 o -5 -2 1 6364.01 6310.03 68.02 o -4 -2 1 11037.75 11150.93 125.57 o -3 -2 1 8030.20 8175.47 50.99 o -2 -2 1 7893.02 7925.11 52.81 o -1 -2 1 4506.51 4366.57 25.71 o 0 -2 1 3842.19 3936.01 25.60 o 1 -2 1 12069.77 12354.19 68.99 o 2 -2 1 2866.38 2766.10 27.45 o 3 -2 1 1309.60 1246.35 12.37 o 4 -2 1 3812.55 3780.27 36.89 o 5 -2 1 533.76 513.90 13.70 o 6 -2 1 30.15 39.86 10.81 o 7 -2 1 79.64 59.55 10.13 o 8 -2 1 631.51 612.14 23.14 o 9 -2 1 477.49 390.58 30.02 o 10 -2 1 190.46 193.62 33.10 o -10 -1 1 955.89 987.59 84.31 o -9 -1 1 2223.52 2347.23 46.42 o -8 -1 1 1007.33 985.30 33.43 o -7 -1 1 2092.11 2124.57 27.49 o -6 -1 1 3373.25 3392.06 31.52 o -5 -1 1 6515.89 6417.92 42.63 o -4 -1 1 2843.35 2892.01 34.32 o -3 -1 1 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