#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202020.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_2202020_Fobs loop_ _publ_author_name 'Zhang, Shu-Yan' 'Shi, Zhan' 'Long-Guan, Zhu' 'Xu, Ru-Ren' 'Pang, Wen-Qin' _publ_section_title ; Di-\m-acetato-\k^3^O,O':O'-di-\m-trichloroacetato-\k^2^O:O'-bis[aqua(trichloroacetato)(1,10-phenanthroline-\k^2^N,N')praseodymium(III)] dimethylformamide disolvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m142 _journal_page_last m144 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.893 _cell_angle_beta 102.181 _cell_angle_gamma 102.786 _cell_length_a 10.3506 _cell_length_b 12.4747 _cell_length_c 13.4238 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8988 _[local]_cod_data_source_file lh6037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.46 _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 11473.97 11863.31 67.82 o 2 0 0 281.08 210.55 5.55 o 3 0 0 808.63 808.97 9.98 o 4 0 0 15268.80 14521.50 83.93 o 5 0 0 9784.39 9620.60 55.39 o 6 0 0 594.35 640.71 11.54 o 7 0 0 2094.63 1919.50 21.45 o 8 0 0 1977.03 1831.35 30.89 o 9 0 0 648.55 704.06 21.28 o 10 0 0 0.98 -6.09 8.90 o -10 1 0 782.76 887.20 24.59 o -9 1 0 1040.29 1153.80 26.05 o -8 1 0 2440.03 2477.01 40.73 o -7 1 0 520.84 521.40 11.25 o -6 1 0 3398.30 3449.21 46.87 o -5 1 0 2688.63 2811.36 21.42 o -4 1 0 1106.98 1039.75 24.18 o -3 1 0 65.66 50.18 3.16 o -2 1 0 5098.10 5734.39 41.54 o -1 1 0 25744.53 23521.69 90.80 o 0 1 0 2070.61 2013.66 18.10 o 1 1 0 1323.83 1389.40 29.97 o 2 1 0 10032.18 10467.55 95.60 o 3 1 0 12681.45 12131.72 124.43 o 4 1 0 361.32 397.64 8.15 o 5 1 0 541.61 503.07 10.08 o 6 1 0 5081.87 5346.71 36.70 o 7 1 0 2591.59 2587.40 26.21 o 8 1 0 102.83 97.80 11.47 o 9 1 0 143.72 155.77 12.26 o 10 1 0 359.71 384.23 18.03 o -11 2 0 282.89 260.10 24.43 o -10 2 0 1177.21 1155.91 42.88 o -9 2 0 406.74 336.64 15.29 o -8 2 0 247.28 234.37 8.78 o -7 2 0 1693.96 1740.96 19.31 o -6 2 0 3189.39 2884.12 23.43 o -5 2 0 9237.76 9570.23 90.30 o -4 2 0 1351.92 1348.25 25.26 o -3 2 0 4383.65 4461.40 29.49 o -2 2 0 14900.25 15172.44 70.90 o -1 2 0 8730.74 9106.99 147.95 o 0 2 0 194.29 240.16 8.30 o 1 2 0 12439.02 12516.62 84.52 o 2 2 0 4028.23 3974.02 28.81 o 3 2 0 1521.67 1168.79 16.19 o 4 2 0 189.89 338.88 8.34 o 5 2 0 6744.36 6881.44 65.32 o 6 2 0 681.45 743.61 14.10 o 7 2 0 340.51 326.19 14.09 o 8 2 0 281.35 242.53 13.73 o 9 2 0 1092.20 1034.98 41.11 o -11 3 0 491.69 552.96 33.07 o -10 3 0 129.47 126.46 18.40 o -9 3 0 58.38 77.63 9.43 o -8 3 0 558.70 498.29 11.55 o -7 3 0 1993.06 2035.82 21.08 o -6 3 0 220.60 232.55 7.47 o -5 3 0 1716.77 1758.07 37.34 o -4 3 0 1134.69 1039.81 12.77 o -3 3 0 2037.67 1779.24 18.44 o -2 3 0 27151.58 26878.26 211.80 o -1 3 0 56386.11 51827.43 203.90 o 0 3 0 1871.06 1735.29 26.13 o 1 3 0 1416.95 1511.96 25.45 o 2 3 0 826.41 987.35 38.99 o 3 3 0 884.50 1036.28 16.74 o 4 3 0 8725.06 8612.93 88.52 o 5 3 0 542.36 547.80 12.14 o 6 3 0 16.36 7.48 5.78 o 7 3 0 642.77 714.05 15.88 o 8 3 0 966.02 1002.71 25.29 o 9 3 0 198.38 161.72 15.52 o -11 4 0 0.37 -12.24 12.24 o -10 4 0 201.13 233.19 20.83 o -9 4 0 1155.07 1116.85 24.57 o -8 4 0 450.50 360.95 10.49 o -7 4 0 94.73 68.25 6.07 o -6 4 0 235.91 243.57 12.56 o -5 4 0 2032.60 2353.53 21.83 o -4 4 0 3563.14 3684.97 61.50 o -3 4 0 10.99 63.38 6.02 o -2 4 0 15185.76 16271.63 237.79 o -1 4 0 90.55 145.88 11.28 o 0 4 0 126.91 159.29 10.51 o 1 4 0 5773.17 5635.54 60.12 o 2 4 0 20322.73 20305.91 145.91 o 3 4 0 8408.37 8546.93 82.60 o 4 4 0 2696.12 2639.08 43.14 o 5 4 0 1452.35 1370.68 23.91 o 6 4 0 2513.91 2513.15 35.60 o 7 4 0 828.72 903.20 18.55 o 8 4 0 405.70 408.48 37.28 o -11 5 0 457.59 538.10 31.43 o -10 5 0 1074.88 1059.15 40.18 o -9 5 0 194.16 171.29 11.89 o -8 5 0 280.52 316.51 13.55 o -7 5 0 1565.73 1569.04 20.44 o -6 5 0 7334.42 7496.46 45.70 o -5 5 0 2763.16 2600.21 28.48 o -4 5 0 1444.17 1413.17 30.01 o -3 5 0 6173.35 5895.77 121.16 o -2 5 0 8538.49 8463.89 85.37 o -1 5 0 1460.33 1423.74 29.70 o 0 5 0 2436.73 2298.82 38.53 o 1 5 0 2832.63 2953.38 46.18 o 2 5 0 3010.29 2854.37 46.34 o 3 5 0 2216.34 2515.15 44.42 o 4 5 0 4368.10 4530.92 62.91 o 5 5 0 2238.58 2229.83 44.88 o 6 5 0 7.35 -8.86 8.86 o 7 5 0 6.58 -4.20 6.42 o 8 5 0 925.31 922.96 26.29 o -11 6 0 263.77 291.67 25.72 o -10 6 0 61.91 63.42 15.62 o -9 6 0 234.02 181.36 12.08 o -8 6 0 2185.06 2072.08 25.15 o -7 6 0 1416.72 1535.70 21.07 o -6 6 0 213.36 192.82 8.53 o -5 6 0 1303.68 1295.98 21.45 o -4 6 0 1551.58 1681.27 24.06 o -3 6 0 8552.29 9112.84 62.19 o -2 6 0 3598.06 3325.38 34.52 o -1 6 0 6452.57 6094.60 71.47 o 1 6 0 2200.65 2125.64 42.50 o 2 6 0 420.49 444.88 20.64 o 3 6 0 5389.69 5395.41 74.06 o 4 6 0 3974.49 3859.50 63.23 o 5 6 0 889.18 1020.56 33.45 o 6 6 0 196.58 158.78 12.23 o 7 6 0 639.77 611.65 20.78 o -10 7 0 314.23 433.88 26.83 o -9 7 0 764.77 831.12 21.83 o -8 7 0 955.72 1114.76 19.34 o -7 7 0 301.82 390.03 11.93 o -6 7 0 313.71 321.04 12.72 o -5 7 0 1946.84 1761.05 27.11 o -4 7 0 2662.79 2557.20 58.15 o -3 7 0 763.98 833.15 18.92 o -2 7 0 297.33 239.89 16.29 o -1 7 0 2712.94 2726.97 49.75 o 0 7 0 541.72 582.79 24.48 o 1 7 0 272.96 254.70 17.13 o 2 7 0 1705.93 1805.58 42.75 o 3 7 0 4477.20 4480.58 70.90 o 4 7 0 244.33 228.65 18.97 o 5 7 0 1140.26 1075.33 36.64 o 6 7 0 1051.67 1068.25 38.10 o -10 8 0 109.12 72.90 15.59 o -9 8 0 1.67 -2.71 8.03 o -8 8 0 34.68 6.62 10.64 o -7 8 0 1140.44 1139.03 20.48 o -6 8 0 777.24 835.68 21.54 o -5 8 0 613.21 587.00 22.87 o -4 8 0 1108.92 1079.80 22.77 o -3 8 0 1389.81 1423.04 38.75 o -2 8 0 2927.68 2925.28 54.69 o -1 8 0 233.77 239.60 17.94 o 0 8 0 552.94 605.70 26.86 o 1 8 0 1294.43 1377.29 40.72 o 2 8 0 2007.58 2006.15 49.12 o 3 8 0 43.38 58.88 12.92 o 4 8 0 1060.96 901.50 34.34 o 5 8 0 935.18 834.17 34.18 o -10 9 0 0.13 3.00 13.38 o -9 9 0 225.66 229.51 14.44 o -8 9 0 807.48 729.46 17.47 o -7 9 0 713.28 702.18 20.64 o -6 9 0 102.59 80.99 9.59 o -5 9 0 372.57 394.50 15.53 o -4 9 0 2552.04 2179.36 34.47 o -3 9 0 1057.47 1116.46 37.13 o -2 9 0 777.52 809.77 30.86 o -1 9 0 477.15 469.55 25.32 o 0 9 0 1659.75 1698.17 46.29 o 1 9 0 3077.34 3000.96 62.34 o 2 9 0 0.13 8.40 11.92 o 3 9 0 606.07 657.21 32.05 o 4 9 0 1203.66 1220.00 43.67 o -9 10 0 336.33 357.08 22.64 o -8 10 0 167.06 148.35 10.53 o -7 10 0 0.82 0.88 8.23 o -6 10 0 438.58 486.85 18.45 o -5 10 0 1955.86 1798.10 49.06 o -4 10 0 6.06 5.59 11.73 o -3 10 0 66.91 82.79 15.40 o -2 10 0 848.27 1000.70 37.26 o -1 10 0 777.66 760.99 33.83 o 0 10 0 467.40 405.53 25.62 o 1 10 0 212.20 246.81 21.81 o 2 10 0 2161.26 2173.63 57.99 o 3 10 0 1198.81 1109.51 42.34 o -8 11 0 324.60 411.60 14.96 o -7 11 0 792.10 895.02 34.06 o -6 11 0 1593.21 1691.49 51.91 o -5 11 0 31.95 28.64 14.21 o -4 11 0 103.78 125.62 18.48 o -3 11 0 1069.42 1130.67 42.29 o -2 11 0 653.47 739.89 34.59 o -1 11 0 34.13 52.85 14.48 o 0 11 0 232.51 291.48 24.70 o 1 11 0 1221.87 1101.92 43.40 o -7 12 0 67.88 75.77 16.64 o -6 12 0 44.33 39.45 15.83 o -5 12 0 311.62 346.57 26.35 o -4 12 0 438.36 483.46 30.29 o -3 12 0 243.59 301.39 24.91 o -2 12 0 170.41 189.31 22.18 o -1 12 0 420.95 443.79 30.13 o 4 -13 1 568.35 519.72 32.29 o 0 -12 1 1300.49 1216.14 45.29 o 1 -12 1 255.48 284.37 24.78 o 2 -12 1 0.29 8.75 13.21 o 3 -12 1 768.32 728.35 35.67 o 4 -12 1 1092.46 1006.18 39.67 o 5 -12 1 510.84 473.71 28.99 o 6 -12 1 3.52 3.79 9.51 o 7 -12 1 262.21 292.23 16.46 o -2 -11 1 953.33 881.70 38.26 o -1 -11 1 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77.45 7.90 o 5 -7 1 529.04 559.50 26.75 o 6 -7 1 564.85 482.17 12.53 o 7 -7 1 19.83 0.30 6.29 o 8 -7 1 429.98 388.32 12.28 o 9 -7 1 708.69 778.01 53.15 o 10 -7 1 78.78 60.93 14.00 o -7 -6 1 620.35 606.35 16.19 o -6 -6 1 27.51 26.83 11.94 o -5 -6 1 791.98 651.32 26.83 o -4 -6 1 2527.99 2491.02 48.80 o -3 -6 1 501.12 528.88 22.40 o -2 -6 1 1600.66 1616.56 36.15 o -1 -6 1 3495.49 3493.53 52.42 o 0 -6 1 3868.88 3962.02 55.72 o 1 -6 1 63.33 75.81 8.05 o 2 -6 1 1383.60 1382.94 21.26 o 3 -6 1 14266.47 14089.34 81.00 o 4 -6 1 3263.36 2946.05 32.13 o 5 -6 1 1328.83 1204.53 16.77 o 6 -6 1 5.01 7.47 5.53 o 7 -6 1 3138.46 2713.12 27.77 o 8 -6 1 1250.26 1244.17 25.87 o 9 -6 1 157.48 180.07 12.55 o 10 -6 1 158.49 184.45 13.72 o 11 -6 1 634.79 504.75 31.05 o -8 -5 1 101.54 82.40 10.63 o -7 -5 1 0.53 -1.83 6.46 o -6 -5 1 2558.60 2546.78 35.69 o -5 -5 1 6736.51 6264.34 54.53 o -4 -5 1 654.59 703.09 16.71 o -3 -5 1 1081.24 1079.03 28.53 o -2 -5 1 2943.55 2928.17 45.29 o -1 -5 1 6086.86 5908.65 65.04 o 0 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