#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200059.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_2200059_Fobs loop_ _publ_author_name 'McIntosh, Nadine N.' 'Kahwa, Ishenkumba A.' 'Mague, Joel T.' _publ_section_title ; Rare earth crown ether complexes: (15-crown-5)tris(nitrato)praseodymium(III) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m21 _journal_page_last m22 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1088.00 _[local]_cod_data_source_file na6017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' iak106a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 7618.14 8103.58 86.84 o 2 0 0 7663.27 7785.34 119.50 o 3 0 0 1018.60 1004.52 42.56 o 4 0 0 25648.96 25901.78 313.66 o 5 0 0 13538.99 13795.67 253.23 o 6 0 0 2.22 -72.99 78.65 o 7 0 0 4807.78 4679.12 139.59 o 8 0 0 35.69 47.48 97.09 o 9 0 0 7626.07 7774.97 278.02 o 10 0 0 2490.73 2479.70 111.83 o 11 0 0 591.86 589.75 43.51 o 1 1 0 374.14 437.02 16.87 o 2 1 0 2.30 -38.74 36.38 o 3 1 0 9560.90 9963.04 168.61 o 4 1 0 818.79 979.59 39.60 o 5 1 0 1738.76 1807.29 78.47 o 6 1 0 177.31 194.27 23.16 o 7 1 0 54.30 40.16 25.51 o 8 1 0 156.06 81.05 109.88 o 9 1 0 226.84 85.78 115.80 o 10 1 0 33.41 43.70 32.36 o 11 1 0 67.32 146.23 35.67 o 0 2 0 65892.44 69243.53 1200.77 o 1 2 0 6384.42 6616.75 98.67 o 2 2 0 13583.34 13271.39 173.18 o 3 2 0 19812.26 20137.16 247.78 o 4 2 0 6113.26 6229.82 160.53 o 5 2 0 20087.32 19596.34 307.52 o 6 2 0 373.80 377.90 25.54 o 7 2 0 11155.21 11084.90 279.83 o 8 2 0 194.52 202.05 30.25 o 9 2 0 5923.41 5972.96 173.30 o 10 2 0 2929.72 2707.62 113.83 o 11 2 0 786.50 712.03 45.42 o 1 3 0 83.60 132.37 11.58 o 2 3 0 2711.01 2704.15 91.21 o 3 3 0 355.53 359.96 17.51 o 4 3 0 629.19 574.85 22.26 o 5 3 0 1267.17 1239.43 51.26 o 6 3 0 71.38 -30.95 93.79 o 7 3 0 1349.85 1409.22 68.04 o 8 3 0 1746.43 1813.78 73.78 o 9 3 0 282.60 390.68 32.62 o 10 3 0 20.36 82.20 110.55 o 11 3 0 382.73 432.32 41.60 o 0 4 0 13882.54 14344.79 190.37 o 1 4 0 312.21 372.36 17.28 o 2 4 0 77161.07 79967.31 544.84 o 3 4 0 33918.07 34073.12 363.38 o 4 4 0 863.42 762.57 29.16 o 5 4 0 5975.27 6093.55 184.95 o 6 4 0 1782.46 1875.91 78.37 o 7 4 0 9652.81 9391.15 264.60 o 8 4 0 1172.96 1154.28 46.19 o 9 4 0 2853.99 2676.85 110.05 o 10 4 0 1417.57 1322.03 53.77 o 11 4 0 1247.73 1255.53 62.27 o 1 5 0 8710.51 8804.38 172.33 o 2 5 0 1143.73 1344.82 50.85 o 3 5 0 2326.02 2436.42 80.19 o 4 5 0 1878.91 1757.42 65.42 o 5 5 0 897.53 963.74 39.56 o 6 5 0 4679.31 4589.14 135.52 o 7 5 0 1756.86 1807.20 71.19 o 8 5 0 2692.87 2604.34 102.21 o 9 5 0 206.47 159.51 32.37 o 10 5 0 314.38 279.36 35.92 o 0 6 0 69.36 124.76 17.48 o 1 6 0 642.81 678.86 28.91 o 2 6 0 21138.72 21369.53 296.39 o 3 6 0 10644.55 10917.37 227.98 o 4 6 0 4582.50 4470.40 165.39 o 5 6 0 7400.56 7470.39 222.11 o 6 6 0 382.12 377.85 28.61 o 7 6 0 8375.64 7507.18 258.80 o 8 6 0 1401.38 1244.31 44.79 o 9 6 0 1018.48 1071.83 40.00 o 10 6 0 328.01 354.05 37.82 o 1 7 0 6346.87 6297.43 175.38 o 2 7 0 353.20 311.04 21.05 o 3 7 0 11113.29 11280.60 244.21 o 4 7 0 10568.22 11056.92 260.00 o 5 7 0 985.95 899.25 40.98 o 6 7 0 11539.12 11535.50 300.43 o 7 7 0 417.64 430.08 32.63 o 8 7 0 1941.20 1919.20 72.83 o 9 7 0 360.57 408.93 37.58 o 10 7 0 592.22 599.22 41.38 o 0 8 0 10643.99 10833.77 241.83 o 1 8 0 994.80 988.67 46.00 o 2 8 0 1772.90 1827.99 70.12 o 3 8 0 313.51 426.08 25.77 o 4 8 0 4585.19 4958.30 194.73 o 5 8 0 8342.10 8142.50 256.68 o 6 8 0 190.45 179.60 31.43 o 7 8 0 5264.80 5149.19 169.07 o 8 8 0 626.55 574.27 35.71 o 9 8 0 1201.17 1155.47 56.12 o 10 8 0 850.61 840.34 46.13 o 1 9 0 9093.48 9263.42 243.18 o 2 9 0 4383.76 4597.17 127.69 o 3 9 0 5956.16 6004.32 211.17 o 4 9 0 10111.37 10630.41 279.42 o 5 9 0 241.68 265.18 30.25 o 6 9 0 6247.50 5394.67 179.13 o 7 9 0 74.54 -40.40 108.67 o 8 9 0 2140.68 1915.01 86.84 o 9 9 0 887.70 935.81 45.19 o 0 10 0 13868.77 14803.03 313.99 o 1 10 0 373.30 487.13 30.98 o 2 10 0 3007.62 2824.59 117.25 o 3 10 0 260.24 242.99 28.84 o 4 10 0 3118.33 3060.03 130.52 o 5 10 0 4151.66 3805.34 142.95 o 6 10 0 180.96 189.27 30.96 o 7 10 0 508.79 601.56 35.00 o 8 10 0 6.07 5.20 33.54 o 9 10 0 1006.59 999.41 48.04 o 1 11 0 14049.17 13985.36 335.05 o 2 11 0 3884.89 4064.56 141.56 o 3 11 0 5761.62 5985.87 235.71 o 4 11 0 4073.43 4248.80 148.66 o 5 11 0 2735.88 2560.63 105.08 o 6 11 0 4870.33 4729.75 168.81 o 7 11 0 10.17 -191.09 108.18 o 8 11 0 2515.22 2305.20 80.23 o 9 11 0 704.48 693.45 43.52 o 0 12 0 1889.56 1883.36 74.30 o 1 12 0 235.15 159.06 37.58 o 2 12 0 1642.66 1576.16 64.04 o 3 12 0 271.80 274.88 32.38 o 4 12 0 543.09 514.63 36.66 o 5 12 0 410.46 417.99 34.52 o 6 12 0 67.47 89.53 117.41 o 7 12 0 219.71 116.02 125.24 o 8 12 0 121.05 -104.42 138.68 o 1 13 0 14235.67 14407.52 373.30 o 2 13 0 2323.06 2411.73 105.46 o 3 13 0 3182.90 3288.46 117.55 o 4 13 0 1789.31 1698.92 67.59 o 5 13 0 545.47 511.73 37.36 o 6 13 0 2671.44 2850.17 120.88 o 7 13 0 33.79 50.55 34.49 o 0 14 0 45.91 -25.51 135.59 o 1 14 0 13.04 -273.76 143.14 o 2 14 0 0.97 -8.74 118.10 o 3 14 0 578.54 515.80 40.20 o 4 14 0 45.74 74.41 116.93 o 5 14 0 28.40 -166.06 129.21 o 6 14 0 7.12 41.34 128.49 o 7 14 0 262.94 231.35 41.12 o 1 15 0 3949.79 4030.82 171.04 o 2 15 0 1513.02 1488.12 67.53 o 3 15 0 1818.81 1831.81 74.69 o 4 15 0 4588.57 4798.93 183.09 o 5 15 0 113.34 9.45 39.22 o 6 15 0 2680.96 2542.09 110.63 o 0 16 0 7.08 41.10 132.04 o 1 16 0 5.52 -92.12 140.54 o 2 16 0 20.75 -113.62 149.99 o 3 16 0 6.31 -63.30 128.97 o 4 16 0 24.98 -129.68 129.68 o 5 16 0 122.76 177.66 40.64 o 1 17 0 3695.04 3942.29 154.87 o 2 17 0 596.54 648.17 48.71 o 3 17 0 2560.47 2606.11 104.20 o -11 1 1 3011.01 3005.36 123.54 o -10 1 1 1856.14 1879.63 70.19 o -9 1 1 724.43 799.44 41.40 o -8 1 1 10083.15 9742.33 282.39 o -7 1 1 85.33 11.34 94.97 o -6 1 1 15460.09 16108.79 298.85 o -5 1 1 921.11 861.21 34.85 o -4 1 1 27671.04 28003.19 320.29 o -3 1 1 19057.33 20110.83 235.28 o -2 1 1 2232.99 2326.12 69.63 o -1 1 1 78330.11 88544.59 1315.32 o 0 1 1 2424.71 2620.86 36.30 o 1 1 1 76624.16 73281.30 1323.42 o 2 1 1 1358.74 1304.13 45.88 o 3 1 1 24072.43 23129.65 269.99 o 4 1 1 12871.39 11662.66 216.84 o 5 1 1 4817.81 4563.29 156.34 o 6 1 1 9485.62 8737.26 234.37 o 7 1 1 37.98 37.80 25.51 o 8 1 1 7255.87 7186.76 257.30 o 9 1 1 1531.61 1500.08 59.49 o 10 1 1 2584.64 2513.08 112.56 o 11 1 1 1761.38 1820.39 59.01 o -11 2 1 94.81 83.63 36.85 o -10 2 1 145.79 35.44 116.01 o -9 2 1 6.74 5.20 27.87 o -8 2 1 844.78 857.80 35.98 o -7 2 1 37.90 -22.91 96.14 o -6 2 1 462.66 485.17 26.02 o -5 2 1 1304.35 1412.64 49.37 o -4 2 1 7620.96 8124.93 174.81 o -3 2 1 5019.33 5438.33 130.34 o -2 2 1 3505.12 4028.91 97.60 o -1 2 1 965.01 1137.43 32.23 o 0 2 1 1965.21 2419.32 45.08 o 1 2 1 478.97 552.48 20.42 o 2 2 1 2058.95 1851.04 55.66 o 3 2 1 792.59 820.26 31.79 o 4 2 1 7874.81 7964.72 182.91 o 5 2 1 71.75 64.74 19.85 o 6 2 1 550.04 576.63 26.97 o 7 2 1 19.01 48.90 25.51 o 8 2 1 40.88 83.15 28.11 o 9 2 1 391.61 372.10 34.52 o 10 2 1 42.06 -74.17 112.68 o 11 2 1 197.73 -104.20 131.14 o -11 3 1 2713.32 2881.67 105.89 o -10 3 1 1704.04 1662.30 62.81 o -9 3 1 2950.48 2957.34 106.04 o -8 3 1 5452.63 5272.95 158.23 o -7 3 1 417.33 444.57 30.50 o -6 3 1 10042.78 10146.28 251.67 o -5 3 1 240.83 234.52 20.09 o -4 3 1 19657.56 20307.16 285.18 o -3 3 1 3169.88 3130.69 109.32 o -2 3 1 25040.79 26651.64 262.19 o -1 3 1 26493.19 29006.60 243.86 o 0 3 1 26.83 33.38 99.58 o 1 3 1 21754.93 19604.67 213.96 o 2 3 1 22205.14 20801.90 245.81 o 3 3 1 10251.63 9741.16 185.58 o 4 3 1 17299.07 17117.67 271.02 o 5 3 1 4559.07 4052.04 159.65 o 6 3 1 13501.16 13420.66 298.36 o 7 3 1 0.80 -68.73 98.26 o 8 3 1 8405.88 7751.78 266.58 o 9 3 1 504.01 524.95 34.76 o 10 3 1 2356.42 2364.83 96.12 o 11 3 1 1293.74 1298.98 51.38 o -11 4 1 11.65 30.71 98.50 o -10 4 1 216.54 100.19 108.94 o -9 4 1 603.03 595.07 35.95 o -8 4 1 2253.40 2184.25 88.82 o -7 4 1 2573.67 2469.34 92.28 o -6 4 1 1241.47 1199.72 41.97 o -5 4 1 2072.69 2198.69 84.94 o -4 4 1 4751.34 4927.93 154.61 o -3 4 1 1865.35 1906.54 66.98 o -2 4 1 27.88 62.84 14.41 o -1 4 1 11915.86 12814.86 179.31 o 0 4 1 1379.15 1549.90 201.25 o 1 4 1 2042.11 1964.48 62.27 o 2 4 1 1999.74 1758.59 64.51 o 3 4 1 1282.33 1184.51 48.01 o 4 4 1 6560.61 6651.19 180.61 o 5 4 1 2301.90 2103.69 90.71 o 6 4 1 2.54 -49.84 88.57 o 7 4 1 3010.55 3076.48 119.53 o 8 4 1 216.42 208.67 31.67 o 9 4 1 1163.58 1333.43 58.73 o 10 4 1 209.00 163.52 35.92 o 11 4 1 137.56 161.13 37.33 o -11 5 1 1372.47 1401.67 56.60 o -10 5 1 1110.26 1211.10 44.98 o -9 5 1 2911.65 2817.43 109.82 o -8 5 1 4314.91 4246.30 146.75 o -7 5 1 262.06 302.31 30.25 o -6 5 1 9817.48 10238.46 262.41 o -5 5 1 5089.55 5571.65 180.64 o -4 5 1 10999.50 10957.14 235.22 o -3 5 1 15014.88 15424.69 249.34 o -2 5 1 14697.56 15611.86 233.49 o -1 5 1 17975.89 19300.57 245.79 o 0 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207.54 o 3 8 1 3384.92 3109.50 114.17 o 4 8 1 2501.36 2449.93 108.53 o 5 8 1 7951.77 7701.81 254.18 o 6 8 1 670.93 610.91 35.25 o 7 8 1 5321.96 5554.48 168.11 o 8 8 1 34.23 -17.24 115.75 o 9 8 1 1437.28 1458.03 63.01 o 10 8 1 586.41 618.58 43.27 o -9 9 1 404.60 482.70 38.53 o -8 9 1 856.44 879.31 39.75 o -7 9 1 231.89 238.69 30.49 o -6 9 1 6417.05 6151.05 173.22 o -5 9 1 329.27 325.06 30.50 o -4 9 1 3066.22 3309.63 123.90 o -3 9 1 4462.01 4676.11 186.52 o -2 9 1 845.33 793.21 30.32 o -1 9 1 4687.97 5182.11 186.91 o 0 9 1 9.96 -38.91 63.49 o 1 9 1 5891.97 5636.81 197.03 o 2 9 1 78.12 -74.66 93.09 o 3 9 1 5488.97 5062.09 202.44 o 4 9 1 1464.88 1660.28 71.15 o 5 9 1 69.32 -20.32 113.87 o 6 9 1 4506.74 4102.81 149.48 o 7 9 1 41.68 -57.64 109.84 o 8 9 1 1061.34 1063.14 42.85 o 9 9 1 240.70 203.94 38.05 o -9 10 1 2117.62 2139.96 86.33 o -8 10 1 1029.06 1007.86 44.26 o -7 10 1 3258.83 3227.17 143.45 o -6 10 1 489.21 443.38 34.52 o -5 10 1 7912.09 7937.65 269.04 o -4 10 1 960.86 933.02 43.57 o 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2787.31 2718.85 103.57 o -6 12 1 22.54 80.07 110.07 o -5 12 1 5400.28 5415.23 170.70 o -4 12 1 2110.66 2039.82 87.59 o -3 12 1 5371.35 5641.27 168.97 o -2 12 1 11227.13 12051.95 325.75 o -1 12 1 2651.05 2512.26 102.27 o 0 12 1 12681.43 12971.94 761.12 o 1 12 1 8.52 70.62 115.98 o 2 12 1 12723.42 12678.92 336.16 o 3 12 1 1920.17 1808.12 76.42 o 4 12 1 3461.99 3474.49 141.68 o 5 12 1 3869.71 3950.15 157.01 o 6 12 1 309.01 126.92 128.10 o 7 12 1 1958.53 1915.09 76.12 o 8 12 1 187.55 193.99 37.57 o -7 13 1 8.36 -51.02 106.76 o -6 13 1 26.44 -85.74 122.36 o -5 13 1 139.35 -170.11 134.91 o -4 13 1 372.82 374.45 34.28 o -3 13 1 1.72 64.48 99.44 o -2 13 1 15.43 85.74 109.60 o -1 13 1 47.92 -38.27 120.24 o 0 13 1 25.44 54.19 31.44 o 1 13 1 335.66 124.81 131.91 o 2 13 1 496.83 449.55 37.84 o 3 13 1 46.50 65.67 119.53 o 4 13 1 930.99 863.21 41.42 o 5 13 1 207.87 219.53 34.50 o 6 13 1 29.22 -116.22 123.30 o 7 13 1 70.77 -72.52 124.02 o -7 14 1 3266.83 3356.94 134.75 o -6 14 1 42.52 20.55 122.12 o 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