#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011217.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_2011217_Fobs loop_ _publ_author_name 'Audebrand, Nathalie' 'Lou\"er, Daniel' _publ_section_title ; Cerous sodium nitrate monohydrate, Na~2~Ce(NO~3~)~5~·H~2~O ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 913 _journal_page_last 915 _journal_volume 56 _journal_year 2000 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.657 _cell_angle_gamma 90.000 _cell_length_a 21.3871 _cell_length_b 7.9328 _cell_length_c 15.1839 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file gs1089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' **** CeNa2(NO3)5.H2O ****' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.57 _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, -y, -z' 'x, -y, 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 2.81 95.75 14.19 o 3 0 0 121.08 72.58 20.81 o 4 0 0 95629.84 84442.54 857.29 o 5 0 0 1417.94 1723.56 56.03 o 6 0 0 578.08 533.85 58.16 o 7 0 0 48.79 -61.71 161.01 o 8 0 0 147094.20 129146.53 1442.92 o 9 0 0 0.47 -146.35 171.65 o 10 0 0 432.92 499.10 59.82 o 11 0 0 1631.88 1639.63 74.00 o 12 0 0 23344.94 23342.75 225.32 o 13 0 0 77.71 261.96 252.03 o 14 0 0 19.53 -262.20 262.20 o 15 0 0 59.74 -258.89 283.00 o 16 0 0 197312.20 191458.72 1744.36 o 17 0 0 967.22 889.91 120.58 o 18 0 0 11.21 105.45 341.40 o 19 0 0 422.68 -372.85 372.85 o 20 0 0 46433.84 47546.57 466.94 o 21 0 0 877.57 643.32 125.31 o 22 0 0 464.31 388.21 370.25 o 23 0 0 37.73 -393.89 393.89 o 24 0 0 54671.19 55411.33 570.97 o 25 0 0 592.73 136.66 432.66 o 26 0 0 4.52 -418.00 418.00 o 27 0 0 568.16 -422.50 499.81 o 28 0 0 17866.32 18460.04 303.57 o 29 0 0 2.71 -62.65 464.34 o 30 0 0 91.05 166.92 167.86 o 0 1 0 76578.23 62954.80 618.49 o 1 1 0 2207.80 2123.36 28.84 o 2 1 0 143.32 152.26 23.64 o 3 1 0 52.28 45.63 31.21 o 4 1 0 28266.40 31647.27 277.80 o 5 1 0 42158.73 41741.55 347.31 o 6 1 0 9951.82 10401.40 105.45 o 7 1 0 2297.79 2372.32 61.47 o 8 1 0 1104.93 1013.33 54.38 o 9 1 0 3.75 176.85 165.74 o 10 1 0 35.20 205.69 191.03 o 11 1 0 0.88 175.19 198.36 o 12 1 0 21605.33 21933.40 222.48 o 13 1 0 641.59 812.84 82.99 o 14 1 0 1364.65 1513.14 95.99 o 15 1 0 2751.03 3039.75 111.83 o 16 1 0 19248.58 20233.96 213.49 o 17 1 0 904.33 133.58 384.67 o 18 1 0 34.71 -262.43 336.91 o 19 1 0 84.18 -245.65 302.86 o 20 1 0 9465.07 9378.14 175.43 o 21 1 0 2689.37 2686.06 132.16 o 22 1 0 543.45 243.28 121.52 o 23 1 0 72.63 -22.70 326.51 o 24 1 0 4707.94 4925.97 166.45 o 25 1 0 60.57 -355.35 376.39 o 26 1 0 67.29 117.03 396.49 o 27 1 0 279.57 -141.86 429.35 o 28 1 0 4513.72 4692.62 200.25 o 29 1 0 110.94 -220.59 455.60 o 0 2 0 21542.15 19580.24 183.00 o 1 2 0 28203.59 27345.71 291.75 o 2 2 0 810.84 915.68 58.87 o 3 2 0 2966.05 2935.49 65.96 o 4 2 0 49880.95 50798.87 407.36 o 5 2 0 584.60 620.39 50.83 o 6 2 0 10921.16 10929.82 102.61 o 7 2 0 136.09 -28.61 156.52 o 8 2 0 133501.53 128280.73 1072.91 o 9 2 0 11.48 95.52 54.61 o 10 2 0 120.33 166.68 195.29 o 11 2 0 357.22 101.90 220.82 o 12 2 0 7601.24 7383.64 121.05 o 13 2 0 904.79 954.93 89.61 o 14 2 0 2721.14 3100.04 108.05 o 15 2 0 1.73 -194.82 252.03 o 16 2 0 11581.60 11956.86 173.77 o 17 2 0 7.92 -223.90 294.83 o 18 2 0 127.36 155.33 105.92 o 19 2 0 4.23 -313.98 313.98 o 20 2 0 13919.45 13943.80 202.62 o 21 2 0 65.96 -320.12 320.12 o 22 2 0 310.78 146.11 115.38 o 23 2 0 524.58 76.13 354.17 o 24 2 0 8929.78 8848.54 207.82 o 25 2 0 21.44 -182.05 365.04 o 26 2 0 1.14 30.03 402.87 o 27 2 0 226.36 94.81 454.41 o 28 2 0 1937.99 2136.12 178.27 o 29 2 0 172.67 427.46 154.39 o 0 3 0 106106.27 104472.46 902.21 o 1 3 0 2.09 -131.69 162.66 o 2 3 0 16.81 99.30 175.67 o 3 3 0 97.19 168.57 51.07 o 4 3 0 97934.59 90795.35 883.29 o 5 3 0 7264.12 7317.68 92.21 o 6 3 0 1295.77 1258.03 63.60 o 7 3 0 740.49 802.67 62.65 o 8 3 0 84019.28 82174.01 670.04 o 9 3 0 5523.79 5671.19 106.16 o 10 3 0 114.18 -130.04 215.62 o 11 3 0 1708.37 1603.93 89.13 o 12 3 0 40785.14 41305.11 399.09 o 13 3 0 785.91 351.80 323.20 o 14 3 0 40.32 -141.62 260.54 o 15 3 0 328.86 249.90 335.25 o 16 3 0 59220.83 59690.43 626.77 o 17 3 0 161.27 357.72 339.51 o 18 3 0 709.07 637.65 104.26 o 19 3 0 1874.88 1778.88 119.87 o 20 3 0 35052.66 34539.02 338.33 o 21 3 0 985.68 1007.89 122.94 o 22 3 0 238.13 -45.87 316.58 o 23 3 0 76.80 371.66 352.04 o 24 3 0 23011.19 22800.15 304.52 o 25 3 0 4.05 -189.38 336.91 o 26 3 0 14.20 165.97 142.33 o 27 3 0 15.10 -240.21 386.80 o 28 3 0 9152.07 9602.99 256.52 o 0 4 0 54752.90 54842.26 548.28 o 1 4 0 1694.39 1286.88 74.95 o 2 4 0 889.87 945.24 71.40 o 3 4 0 59.72 96.23 63.60 o 4 4 0 29557.34 29437.86 299.79 o 5 4 0 43.29 109.23 67.85 o 6 4 0 67.49 -82.75 206.87 o 7 4 0 263.44 -54.14 231.46 o 8 4 0 11320.97 11145.68 141.38 o 9 4 0 42.92 146.82 252.98 o 10 4 0 229.20 0.00 266.69 o 11 4 0 4505.74 4566.13 122.94 o 12 4 0 6008.23 5800.52 133.58 o 13 4 0 340.56 49.65 320.12 o 14 4 0 1001.39 1218.55 110.65 o 15 4 0 682.54 765.32 110.18 o 16 4 0 8195.93 8528.89 161.72 o 17 4 0 780.52 777.14 108.28 o 18 4 0 28.62 -283.24 283.24 o 19 4 0 199.07 -104.26 346.84 o 20 4 0 18670.31 18091.45 241.63 o 21 4 0 48.60 0.00 99.54 o 22 4 0 18.32 187.25 322.25 o 23 4 0 21.86 84.40 374.74 o 24 4 0 5752.29 5572.60 193.16 o 25 4 0 198.02 -12.77 136.18 o 26 4 0 5.86 261.49 448.27 o 27 4 0 1248.04 171.41 543.31 o 28 4 0 1848.13 2047.23 182.76 o 0 5 0 4305.59 4480.78 119.16 o 1 5 0 6210.98 6552.36 126.49 o 2 5 0 727.33 659.16 92.68 o 3 5 0 1583.04 1617.40 98.59 o 4 5 0 3411.29 3278.07 108.28 o 5 5 0 7140.60 6916.93 132.64 o 6 5 0 8.18 -264.09 264.09 o 7 5 0 937.57 293.88 344.00 o 8 5 0 4479.10 4363.98 124.83 o 9 5 0 2409.23 2221.71 117.98 o 10 5 0 1326.70 1363.24 108.28 o 11 5 0 2519.73 2599.29 122.23 o 12 5 0 10728.40 10553.43 173.54 o 13 5 0 2268.36 2225.73 123.42 o 14 5 0 4.93 -178.50 310.19 o 15 5 0 1944.32 2061.65 117.50 o 16 5 0 5362.27 5184.15 149.42 o 17 5 0 19.51 136.42 347.55 o 18 5 0 569.88 574.52 112.30 o 19 5 0 2224.07 2173.24 133.35 o 20 5 0 166.14 -167.39 340.93 o 21 5 0 1186.64 1115.70 136.18 o 22 5 0 517.17 775.48 131.69 o 23 5 0 6.09 0.00 358.42 o 24 5 0 3288.65 3411.65 174.48 o 25 5 0 1108.76 1078.58 160.06 o 26 5 0 68.84 346.60 413.04 o 0 6 0 74746.52 75164.63 824.66 o 1 6 0 12.72 -42.56 290.33 o 2 6 0 288.00 475.46 109.70 o 3 6 0 181.30 179.45 357.01 o 4 6 0 30150.75 30327.53 300.74 o 5 6 0 2457.47 2396.67 125.31 o 6 6 0 1040.73 1176.70 113.25 o 7 6 0 264.47 -31.44 300.74 o 8 6 0 50364.55 50758.91 509.50 o 9 6 0 555.21 569.08 111.83 o 10 6 0 230.17 337.38 103.32 o 11 6 0 978.91 219.64 390.58 o 12 6 0 23367.92 23631.66 245.65 o 13 6 0 3366.61 3222.27 133.11 o 14 6 0 922.70 765.32 115.85 o 15 6 0 615.51 643.08 114.43 o 16 6 0 31114.30 31517.71 318.23 o 17 6 0 981.32 875.96 118.69 o 18 6 0 521.56 567.66 119.40 o 19 6 0 207.57 192.69 338.56 o 20 6 0 9361.45 9080.48 217.99 o 21 6 0 125.96 149.90 387.51 o 22 6 0 6.76 250.38 415.17 o 23 6 0 0.70 -149.66 446.85 o 24 6 0 17928.08 18053.15 311.38 o 25 6 0 121.23 -325.80 424.86 o 0 7 0 14661.85 15135.87 213.02 o 1 7 0 2759.57 2844.70 139.02 o 2 7 0 394.48 214.68 376.16 o 3 7 0 1908.48 2038.01 128.62 o 4 7 0 27504.85 28030.16 276.86 o 5 7 0 2689.38 2689.60 131.69 o 6 7 0 38.75 130.98 103.32 o 7 7 0 690.74 517.07 114.90 o 8 7 0 3484.05 3730.83 137.13 o 9 7 0 199.06 371.43 354.41 o 10 7 0 8.94 44.92 326.74 o 11 7 0 2101.51 2074.42 131.69 o 12 7 0 20907.82 20989.35 253.45 o 13 7 0 123.61 319.65 386.56 o 14 7 0 8.91 25.53 364.10 o 15 7 0 354.96 397.44 120.58 o 16 7 0 6325.28 6481.90 186.31 o 17 7 0 359.26 471.44 128.14 o 18 7 0 117.01 -80.39 385.38 o 19 7 0 1163.32 1093.01 152.73 o 20 7 0 5411.34 5730.54 199.07 o 21 7 0 602.69 715.67 147.77 o 22 7 0 7.66 -31.21 411.86 o 23 7 0 607.66 780.21 154.62 o 0 8 0 1606.67 1672.73 136.89 o 1 8 0 20.93 -369.06 369.06 o 2 8 0 1280.18 1289.48 130.74 o 3 8 0 4031.98 4164.91 153.44 o 4 8 0 1379.84 1369.39 132.40 o 5 8 0 2934.26 3031.48 145.88 o 6 8 0 2067.35 1885.75 137.60 o 7 8 0 2236.09 2264.74 138.31 o 8 8 0 4053.60 3880.49 155.57 o 9 8 0 2406.25 2459.32 140.67 o 10 8 0 1002.88 923.96 126.96 o 11 8 0 2021.24 1983.63 137.36 o 12 8 0 1023.80 1188.29 135.24 o 13 8 0 1273.69 1454.98 145.88 o 14 8 0 938.69 1122.09 143.51 o 15 8 0 988.35 703.37 150.37 o 16 8 0 994.05 1184.98 149.42 o 17 8 0 1029.54 1131.54 156.75 o 18 8 0 716.81 511.63 155.10 o 19 8 0 587.03 517.54 151.79 o 20 8 0 820.34 418.71 512.81 o 0 9 0 13999.23 14125.38 238.79 o 1 9 0 56.10 -314.21 359.37 o 2 9 0 180.36 135.95 415.17 o 3 9 0 74.82 -366.23 385.14 o 4 9 0 19707.60 20371.56 292.46 o 5 9 0 1261.71 1335.82 149.66 o 6 9 0 362.29 279.93 426.52 o 7 9 0 1092.38 1140.76 148.71 o 8 9 0 17128.85 17843.20 278.98 o 9 9 0 1022.42 409.97 444.01 o 10 9 0 731.55 563.64 143.75 o 11 9 0 474.71 30.50 422.97 o 12 9 0 14901.80 15126.17 275.44 o 13 9 0 697.65 254.87 407.84 o 14 9 0 118.89 -89.37 422.02 o 15 9 0 32.01 -426.99 426.99 o 16 9 0 9118.47 9421.17 249.67 o 17 9 0 383.09 105.92 515.41 o 0 10 0 4512.60 4627.84 207.82 o 1 10 0 394.99 283.71 491.30 o 2 10 0 247.41 536.22 493.66 o 3 10 0 1093.34 442.83 566.01 o 4 10 0 3581.47 3476.20 197.18 o 5 10 0 1348.29 1579.34 171.65 o 6 10 0 12.86 0.00 428.41 o 7 10 0 10.17 -177.08 415.40 o 8 10 0 5562.60 5792.24 217.28 o 9 10 0 70.63 -91.26 418.24 o 10 10 0 0.70 476.87 502.88 o 11 10 0 1808.30 1708.90 176.85 o 12 10 0 1880.61 2144.40 178.27 o 13 10 0 1092.64 1087.33 176.14 o 0 11 0 698.13 800.78 183.23 o 1 11 0 1768.72 2025.48 196.47 o 2 11 0 588.26 904.57 180.16 o 3 11 0 1883.66 1805.13 194.34 o 4 11 0 606.91 618.97 562.70 o -29 1 1 6.89 307.59 446.85 o -28 1 1 11200.53 11307.63 261.02 o -27 1 1 78.01 -426.04 431.72 o -26 1 1 0.98 -403.35 403.35 o -25 1 1 193.33 -19.86 128.38 o -24 1 1 30346.82 31283.65 312.32 o -23 1 1 975.09 625.35 137.36 o -22 1 1 202.03 206.87 116.09 o -21 1 1 80.59 -306.88 306.88 o -20 1 1 28182.98 29078.01 296.48 o -19 1 1 36.86 18.91 328.87 o -18 1 1 703.54 726.54 108.28 o -17 1 1 689.81 33.10 371.66 o -16 1 1 45625.98 45633.39 450.87 o -15 1 1 615.59 142.57 307.59 o -14 1 1 15.18 -259.60 259.60 o -13 1 1 216.06 164.79 77.78 o -12 1 1 40496.30 41008.39 410.44 o -11 1 1 688.22 626.77 65.02 o -10 1 1 386.10 311.61 57.92 o -9 1 1 44.07 0.00 163.14 o -8 1 1 67373.77 68062.82 513.05 o -7 1 1 7068.03 7101.58 79.68 o -6 1 1 6194.34 5712.57 71.87 o -5 1 1 874.77 819.46 53.67 o -4 1 1 155085.22 144228.50 1389.96 o -3 1 1 1870.31 2046.28 40.19 o -2 1 1 790.80 658.92 26.95 o -1 1 1 167.16 211.13 21.04 o 0 1 1 128980.05 118937.70 2104.80 o 1 1 1 295.49 296.72 23.41 o 2 1 1 889.44 682.57 30.03 o 3 1 1 202.34 257.23 36.65 o 4 1 1 140963.81 123168.69 1206.25 o 5 1 1 0.21 -60.76 154.15 o 6 1 1 1603.21 1558.06 59.34 o 7 1 1 1526.91 1524.49 58.63 o 8 1 1 67418.95 65220.49 520.14 o 9 1 1 49.59 0.00 163.61 o 10 1 1 1.30 -94.81 183.00 o 11 1 1 1049.59 1124.21 71.40 o 12 1 1 35704.61 35556.84 342.35 o 13 1 1 505.30 636.94 83.93 o 14 1 1 1102.78 1152.35 98.35 o 15 1 1 79.90 177.32 277.80 o 16 1 1 41865.22 42792.24 444.72 o 17 1 1 8.27 -30.74 321.07 o 18 1 1 598.32 647.58 114.43 o 19 1 1 14.71 -336.20 336.20 o 20 1 1 24226.45 24875.98 249.19 o 21 1 1 2723.49 2652.72 134.29 o 22 1 1 56.12 164.32 326.27 o 23 1 1 104.41 224.37 353.46 o 24 1 1 20648.45 21218.92 269.76 o 25 1 1 5.51 -122.71 122.71 o 26 1 1 144.68 88.66 412.33 o 27 1 1 2.05 -445.19 445.19 o 28 1 1 10420.06 9732.55 252.50 o 29 1 1 331.83 34.52 479.71 o -29 2 1 124.46 209.24 444.01 o -28 2 1 9462.53 9917.67 244.94 o -27 2 1 456.46 591.54 154.86 o -26 2 1 37.88 -55.09 373.32 o -25 2 1 145.75 28.37 404.76 o -24 2 1 18469.29 18381.31 269.53 o -23 2 1 443.68 209.47 124.36 o -22 2 1 1600.10 1510.54 128.14 o -21 2 1 112.47 -61.94 305.94 o -20 2 1 24673.72 24813.80 252.74 o -19 2 1 2964.73 2678.49 131.45 o -18 2 1 220.29 270.95 103.79 o -17 2 1 903.06 795.58 110.88 o -16 2 1 38359.95 38601.32 385.38 o -15 2 1 585.82 701.24 98.83 o -14 2 1 2639.93 2600.23 108.05 o -13 2 1 6856.15 6967.76 126.02 o -12 2 1 51197.27 51916.23 476.64 o -11 2 1 504.22 563.17 69.75 o -10 2 1 836.81 890.86 64.31 o -9 2 1 63.67 169.76 198.60 o -8 2 1 235378.52 218789.52 2165.91 o -7 2 1 412.35 331.47 50.83 o -6 2 1 3.82 -99.06 137.84 o -5 2 1 428.38 526.76 48.70 o -4 2 1 41874.49 39807.34 363.39 o -3 2 1 7777.82 7733.55 79.68 o -2 2 1 522.07 762.24 55.56 o -1 2 1 16718.74 16426.05 166.92 o 0 2 1 43752.79 42561.02 248.42 o 1 2 1 8.98 73.29 188.91 o 2 2 1 5598.91 6104.33 78.97 o 3 2 1 4108.33 3676.69 69.27 o 4 2 1 61639.96 59155.88 447.08 o 5 2 1 15560.84 14975.81 160.77 o 6 2 1 14340.36 15085.98 152.26 o 7 2 1 5631.73 5849.46 84.17 o 8 2 1 207351.00 195996.25 1994.27 o 9 2 1 2501.78 2646.81 76.60 o 10 2 1 3907.83 4050.48 87.48 o 11 2 1 3090.43 3069.78 92.44 o 12 2 1 63504.52 64453.04 660.82 o 13 2 1 60.24 236.66 85.35 o 14 2 1 6855.01 7105.13 135.95 o 15 2 1 1378.38 1441.97 110.65 o 16 2 1 40529.98 40078.29 394.60 o 17 2 1 743.10 858.94 110.41 o 18 2 1 19.40 -137.36 296.24 o 19 2 1 919.36 879.98 111.83 o 20 2 1 21954.56 22186.38 241.16 o 21 2 1 1723.33 1842.72 126.25 o 22 2 1 1.06 -21.99 356.53 o 23 2 1 5.29 -233.12 329.58 o 24 2 1 18737.01 18615.38 273.31 o 25 2 1 1.50 286.31 311.14 o 26 2 1 640.70 513.76 467.18 o 27 2 1 139.20 -58.16 425.33 o 28 2 1 9783.85 10096.17 246.83 o 29 2 1 23.51 484.91 151.08 o -28 3 1 25.42 137.13 417.29 o -27 3 1 161.02 -150.13 397.44 o -26 3 1 293.68 248.25 451.81 o -25 3 1 10.39 176.61 388.45 o -24 3 1 151.61 -179.92 360.55 o -23 3 1 667.13 722.29 119.87 o -22 3 1 484.74 533.14 112.78 o -21 3 1 12.33 165.74 343.77 o -20 3 1 268.85 359.61 107.81 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