#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228703.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_2228703_Fobs loop_ _publ_author_name 'Wang, Chiya' 'Gu, Xiaojin' 'Wang, Xinqing' 'Jin, Hongxiao' _publ_section_title ; Bis(2,6-dihydroxybenzoato-\k^2^O^1^,O^1'^)(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')praseodymium(III) ; _journal_coeditor_code FJ2366 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m5 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.934 _cell_angle_gamma 90.000 _cell_length_a 11.2738 _cell_length_b 26.8015 _cell_length_c 14.3886 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file fj2366Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 131 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.81 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 0 722.49 842.52 34.84 o 3 0 0 3306.28 3556.47 58.79 o 4 0 0 101.32 119.49 12.66 o 5 0 0 3165.24 2928.80 75.71 o 6 0 0 11102.23 11209.54 169.46 o 7 0 0 6712.12 6465.01 278.34 o 8 0 0 5668.55 5294.55 183.04 o 9 0 0 4465.35 4351.07 179.13 o 10 0 0 5.77 76.51 35.01 o 11 0 0 0.01 98.71 48.72 o 2 1 0 53390.28 53458.75 165.79 o 3 1 0 12803.77 12794.05 98.78 o 4 1 0 42655.99 42701.45 413.60 o 5 1 0 237.97 142.11 8.80 o 6 1 0 736.45 737.88 18.30 o 7 1 0 117.01 145.67 13.46 o 8 1 0 283.05 338.80 75.98 o 9 1 0 450.58 569.54 52.09 o 10 1 0 226.03 323.90 42.30 o 11 1 0 1111.51 1064.55 73.08 o 2 2 0 6170.08 6292.73 31.12 o 3 2 0 4.58 16.21 3.85 o 4 2 0 5185.26 5663.01 66.33 o 5 2 0 763.93 753.99 18.70 o 6 2 0 497.77 469.07 34.27 o 7 2 0 300.73 255.54 13.53 o 8 2 0 147.85 163.47 24.84 o 9 2 0 877.48 1007.61 64.70 o 10 2 0 137.09 136.41 31.98 o 11 2 0 2.15 -19.66 25.85 o 2 3 0 19418.24 20184.21 156.79 o 3 3 0 2760.34 2792.29 22.28 o 4 3 0 11387.26 11577.30 91.17 o 5 3 0 4552.10 4847.41 81.71 o 6 3 0 174.85 168.75 13.31 o 7 3 0 336.72 360.63 18.92 o 8 3 0 436.22 430.64 29.20 o 9 3 0 251.53 320.98 65.55 o 10 3 0 408.33 403.29 45.92 o 11 3 0 570.80 589.81 58.45 o 1 4 0 9695.94 10532.58 54.07 o 2 4 0 414.87 597.33 12.84 o 3 4 0 125.73 93.17 6.38 o 4 4 0 8199.26 8296.61 79.78 o 5 4 0 294.40 264.54 17.93 o 6 4 0 5236.21 5091.73 79.92 o 7 4 0 6688.32 6358.28 113.32 o 8 4 0 5104.17 4929.12 125.88 o 9 4 0 4635.35 4595.43 131.26 o 10 4 0 1010.90 892.41 64.91 o 11 4 0 15.95 74.97 34.93 o 1 5 0 14806.21 15731.32 95.33 o 2 5 0 14478.48 15047.74 96.85 o 3 5 0 42931.30 40889.61 370.78 o 4 5 0 28396.05 28341.61 180.01 o 5 5 0 7145.20 7060.65 87.25 o 6 5 0 704.29 714.95 50.04 o 7 5 0 90.87 104.50 14.44 o 8 5 0 279.72 281.35 35.52 o 9 5 0 2603.82 2320.90 94.52 o 10 5 0 1853.86 1864.93 91.82 o 0 6 0 23051.78 23809.31 110.42 o 1 6 0 31876.23 31873.27 186.23 o 2 6 0 92.79 108.32 8.83 o 3 6 0 36.52 66.15 7.48 o 4 6 0 2369.14 2507.39 30.71 o 5 6 0 4360.36 4642.52 71.72 o 6 6 0 4301.60 4317.23 150.81 o 7 6 0 836.94 800.46 31.87 o 8 6 0 1232.71 1216.62 64.39 o 9 6 0 839.39 848.75 64.94 o 10 6 0 410.00 492.00 54.36 o 1 7 0 3182.43 3377.78 22.97 o 2 7 0 277.73 275.41 10.48 o 3 7 0 1436.79 1579.96 26.20 o 4 7 0 3484.07 3773.90 40.11 o 5 7 0 21.26 35.18 7.22 o 6 7 0 12.54 44.95 14.63 o 7 7 0 9.45 43.56 56.63 o 8 7 0 6.06 -21.96 24.82 o 9 7 0 478.43 498.39 96.97 o 10 7 0 120.72 146.51 37.01 o 0 8 0 11411.28 10978.54 74.96 o 1 8 0 4784.14 5006.68 30.74 o 2 8 0 9286.88 9413.46 64.75 o 3 8 0 840.90 1081.12 23.81 o 4 8 0 1609.23 1859.27 31.42 o 5 8 0 3392.78 3504.54 45.47 o 6 8 0 397.29 484.42 28.01 o 7 8 0 7703.63 7351.10 159.01 o 8 8 0 2606.27 2613.00 103.00 o 9 8 0 1784.13 1728.26 127.29 o 10 8 0 530.11 560.00 110.34 o 1 9 0 9377.69 9548.38 44.75 o 2 9 0 14353.04 14532.70 81.44 o 3 9 0 20000.43 19545.08 93.47 o 4 9 0 8569.71 8019.18 84.14 o 5 9 0 10156.36 10385.65 74.93 o 6 9 0 8313.44 8290.87 122.61 o 7 9 0 432.63 437.12 30.14 o 8 9 0 42.18 108.73 31.89 o 9 9 0 1640.50 1605.23 82.57 o 10 9 0 1693.09 1727.62 89.80 o 0 10 0 16967.82 17024.03 104.56 o 1 10 0 12100.80 12398.34 57.06 o 2 10 0 20939.80 21215.14 86.79 o 3 10 0 6.47 30.19 8.91 o 4 10 0 486.33 575.32 18.07 o 5 10 0 1458.03 1457.45 27.80 o 6 10 0 2398.83 2385.41 59.49 o 7 10 0 2420.22 2473.07 77.89 o 8 10 0 2764.36 2916.65 102.12 o 9 10 0 1606.96 1634.16 83.43 o 10 10 0 242.60 240.23 39.80 o 1 11 0 1696.77 2008.98 24.29 o 2 11 0 1248.93 1457.62 25.38 o 3 11 0 629.55 691.61 21.99 o 4 11 0 1266.98 1332.85 25.65 o 5 11 0 30.90 63.71 13.42 o 6 11 0 652.08 665.39 21.87 o 7 11 0 1111.66 1092.75 45.31 o 8 11 0 23.57 31.01 25.23 o 9 11 0 37.58 74.90 29.28 o 10 11 0 67.36 146.79 50.85 o 0 12 0 10503.32 11271.96 72.00 o 1 12 0 17811.75 18896.40 81.26 o 2 12 0 2199.62 2289.54 37.08 o 3 12 0 1037.65 1006.98 24.12 o 4 12 0 503.87 540.87 19.29 o 5 12 0 9.34 45.99 12.10 o 6 12 0 678.05 668.44 27.09 o 7 12 0 3725.19 3784.56 96.17 o 8 12 0 1430.03 1404.92 60.72 o 9 12 0 800.48 779.85 48.66 o 10 12 0 207.24 187.21 31.41 o 1 13 0 901.27 867.57 22.92 o 2 13 0 3500.43 3166.09 42.79 o 3 13 0 12168.52 12210.83 84.42 o 4 13 0 13848.26 13683.89 94.16 o 5 13 0 15164.62 15238.08 105.24 o 6 13 0 3086.36 3133.69 52.11 o 7 13 0 107.44 178.58 21.73 o 8 13 0 38.22 58.08 15.28 o 9 13 0 429.01 504.98 43.04 o 10 13 0 1791.70 1806.68 77.48 o 0 14 0 16263.23 15987.86 91.96 o 1 14 0 11573.12 11507.77 136.04 o 2 14 0 6566.46 6523.75 91.52 o 3 14 0 894.32 847.99 20.67 o 4 14 0 103.13 129.11 10.41 o 5 14 0 1684.73 1651.03 36.56 o 6 14 0 6855.49 6727.45 77.21 o 7 14 0 5427.85 5482.79 78.94 o 8 14 0 3351.68 3433.92 76.09 o 9 14 0 2797.68 2719.78 89.66 o 10 14 0 195.52 210.28 32.14 o 1 15 0 1061.89 1259.90 33.19 o 2 15 0 6323.13 6289.68 62.92 o 3 15 0 6467.27 6462.73 55.93 o 4 15 0 1714.19 1623.51 31.44 o 5 15 0 1858.97 1901.92 39.54 o 6 15 0 46.10 82.64 12.23 o 7 15 0 54.26 48.93 12.32 o 8 15 0 251.28 265.72 24.89 o 9 15 0 251.63 309.35 63.09 o 0 16 0 2329.35 2557.04 43.94 o 1 16 0 389.48 502.29 22.56 o 2 16 0 5.61 31.32 13.50 o 3 16 0 60.54 73.97 8.83 o 4 16 0 8.93 21.97 10.63 o 5 16 0 133.09 125.02 12.40 o 6 16 0 195.46 225.79 16.47 o 7 16 0 15.20 8.03 10.88 o 8 16 0 704.48 664.35 32.00 o 9 16 0 12.40 55.43 24.54 o 1 17 0 4443.17 4605.13 65.88 o 2 17 0 12163.88 12131.15 125.66 o 3 17 0 9295.67 8922.34 78.40 o 4 17 0 10403.30 10127.07 112.47 o 5 17 0 4982.54 4788.82 58.54 o 6 17 0 241.29 243.70 18.43 o 7 17 0 151.54 156.50 16.63 o 8 17 0 118.07 128.80 18.69 o 9 17 0 659.29 774.68 44.56 o 0 18 0 17029.64 16964.52 117.91 o 1 18 0 12736.17 12697.58 110.47 o 2 18 0 5949.18 6025.45 91.31 o 3 18 0 795.13 805.55 24.95 o 4 18 0 185.32 197.79 19.24 o 5 18 0 3955.61 3778.76 53.47 o 6 18 0 7644.88 7629.33 78.86 o 7 18 0 5841.99 5961.73 75.58 o 8 18 0 2342.11 2323.69 58.58 o 9 18 0 1704.86 1796.21 65.92 o 1 19 0 2707.08 3021.97 72.57 o 2 19 0 1662.38 1692.36 51.08 o 3 19 0 2855.82 2851.40 45.79 o 4 19 0 8441.89 8070.14 102.38 o 5 19 0 5725.75 5665.80 66.44 o 6 19 0 1974.03 2016.43 42.21 o 7 19 0 964.02 960.40 32.85 o 8 19 0 1.66 15.68 20.09 o 9 19 0 1042.49 1095.26 59.86 o 0 20 0 665.38 656.30 25.21 o 1 20 0 188.70 241.41 19.51 o 2 20 0 196.28 201.70 22.08 o 3 20 0 2996.70 2907.33 61.76 o 4 20 0 822.76 809.25 36.11 o 5 20 0 11.10 46.96 12.61 o 6 20 0 512.93 502.47 25.30 o 7 20 0 16.60 42.76 14.95 o 8 20 0 42.06 48.54 16.62 o 1 21 0 57.27 181.52 28.75 o 2 21 0 117.87 169.05 21.20 o 3 21 0 2812.12 2719.00 61.05 o 4 21 0 2242.76 2287.81 57.60 o 5 21 0 600.31 629.11 26.30 o 6 21 0 21.12 18.63 18.33 o 7 21 0 70.90 79.67 14.71 o 8 21 0 0.46 -5.64 15.78 o 0 22 0 8972.02 8243.92 171.36 o 1 22 0 10421.64 10299.90 90.26 o 2 22 0 5999.29 6012.25 120.91 o 3 22 0 2722.11 2771.45 63.03 o 4 22 0 6.86 39.07 18.77 o 5 22 0 3026.41 2986.55 60.47 o 6 22 0 4028.61 3976.40 67.83 o 7 22 0 2148.06 2132.11 52.08 o 8 22 0 1955.65 2034.28 61.33 o 1 23 0 1306.58 1628.84 47.71 o 2 23 0 4226.53 4395.76 89.54 o 3 23 0 5624.91 5424.82 89.57 o 4 23 0 6042.64 5840.15 95.23 o 5 23 0 2904.96 2921.26 71.14 o 6 23 0 657.20 723.98 34.92 o 7 23 0 7.24 31.54 26.50 o 8 23 0 433.84 453.02 33.36 o 0 24 0 6481.75 6042.32 127.65 o 1 24 0 683.74 729.99 38.93 o 2 24 0 21.13 63.69 23.95 o 3 24 0 879.03 918.40 40.65 o 4 24 0 58.75 103.21 22.84 o 5 24 0 84.37 84.43 17.46 o 6 24 0 1248.13 1204.19 48.98 o 7 24 0 1339.78 1236.61 54.12 o 1 25 0 156.96 225.03 24.64 o 2 25 0 1485.66 1335.72 52.12 o 3 25 0 1261.12 1261.71 46.44 o 4 25 0 269.91 272.01 30.45 o 5 25 0 178.24 211.86 24.14 o 6 25 0 7.96 60.17 18.95 o 7 25 0 1.44 53.34 25.43 o 0 26 0 1728.90 1752.01 73.15 o 1 26 0 2228.31 2206.89 67.58 o 2 26 0 1707.91 1735.15 53.71 o 3 26 0 108.61 175.31 33.61 o 4 26 0 28.19 88.34 27.55 o 5 26 0 908.72 916.80 44.33 o 6 26 0 1499.68 1452.69 55.38 o 1 27 0 816.49 848.77 44.21 o 2 27 0 2603.06 2648.50 67.83 o 3 27 0 3124.21 3204.23 93.31 o 4 27 0 3836.14 3857.03 104.83 o 5 27 0 2659.37 2693.99 74.32 o 6 27 0 1026.30 1091.63 61.22 o 0 28 0 1276.31 1356.69 67.45 o 1 28 0 1303.79 1337.47 56.17 o 2 28 0 1199.02 1277.24 59.83 o 3 28 0 210.15 301.47 36.99 o 4 28 0 336.17 355.93 38.31 o 5 28 0 699.64 715.10 41.26 o 6 28 0 1234.69 1355.32 69.26 o 1 29 0 0.46 45.80 17.65 o 2 29 0 8.11 54.26 22.65 o 3 29 0 337.92 325.94 34.40 o 4 29 0 177.36 201.44 30.38 o 5 29 0 85.27 74.78 20.87 o 0 30 0 647.57 628.97 77.37 o 1 30 0 780.81 832.09 55.26 o 2 30 0 589.72 688.52 47.98 o 3 30 0 73.32 131.49 29.05 o 4 30 0 9.14 81.18 29.30 o 1 31 0 509.39 597.50 45.29 o 2 31 0 2513.60 2505.55 88.95 o 3 31 0 3054.10 3038.58 99.17 o 4 31 0 3112.87 3294.05 104.63 o 0 32 0 3419.37 3564.52 181.32 o 1 32 0 3068.55 3119.87 99.09 o 2 32 0 1653.55 1630.39 73.98 o 3 32 0 640.74 645.90 49.33 o 1 33 0 377.57 452.88 43.66 o -11 1 1 415.00 434.78 48.33 o -10 1 1 27.81 78.27 25.61 o -9 1 1 643.90 742.89 54.34 o -8 1 1 13.23 40.31 12.54 o -7 1 1 1096.79 1063.15 31.45 o -6 1 1 1838.80 1812.58 36.21 o -5 1 1 194.74 181.04 11.96 o -4 1 1 47668.11 47983.57 442.93 o -3 1 1 70581.63 68793.97 752.58 o -2 1 1 10661.85 11144.82 61.29 o 1 1 1 583.22 777.37 16.27 o 2 1 1 10340.48 10749.94 57.53 o 3 1 1 21773.04 20924.90 329.61 o 4 1 1 11661.79 11909.00 205.32 o 5 1 1 2553.34 2531.10 48.34 o 6 1 1 379.06 360.70 16.50 o 7 1 1 18.77 42.51 23.75 o 8 1 1 188.54 252.62 37.53 o 9 1 1 543.92 550.05 49.41 o 10 1 1 950.36 886.68 67.53 o -11 2 1 98.62 113.23 31.75 o -10 2 1 2151.76 2059.26 167.24 o -9 2 1 6183.19 6247.90 144.99 o -8 2 1 7266.62 6926.03 113.38 o -7 2 1 7724.69 7404.29 95.42 o -6 2 1 4310.36 4279.07 67.36 o -5 2 1 10747.14 10733.47 103.83 o -4 2 1 1847.09 2028.60 36.45 o -3 2 1 412.48 387.53 10.28 o -2 2 1 63889.97 63285.30 468.73 o 1 2 1 9254.53 9806.94 40.07 o 2 2 1 20946.01 21364.38 113.21 o 3 2 1 1.95 24.50 8.19 o 4 2 1 6562.62 6542.93 89.82 o 5 2 1 3164.73 2973.36 38.87 o 6 2 1 6831.55 6380.25 90.66 o 7 2 1 8599.81 8123.75 258.62 o 8 2 1 5592.14 5427.97 137.02 o 9 2 1 1253.11 1140.68 70.08 o 10 2 1 97.03 111.29 33.45 o -11 3 1 1875.05 1755.56 90.31 o -10 3 1 2042.12 2041.85 91.82 o -9 3 1 1617.69 1568.92 75.40 o -8 3 1 29.08 85.13 14.58 o -7 3 1 1982.36 1965.83 54.14 o -6 3 1 6067.44 6131.71 86.56 o -5 3 1 4647.68 4525.02 47.70 o -4 3 1 23518.21 23629.64 177.03 o -3 3 1 38146.89 38999.41 110.23 o -2 3 1 34124.55 34511.05 226.03 o -1 3 1 269.96 303.68 13.94 o 1 3 1 1501.72 1769.56 22.27 o 2 3 1 11098.42 10732.54 93.84 o 3 3 1 46219.55 45085.76 290.24 o 4 3 1 21215.29 20577.34 266.89 o 5 3 1 3988.99 3590.41 73.67 o 6 3 1 2284.97 2204.87 100.90 o 7 3 1 167.87 207.02 47.71 o 8 3 1 1331.45 1376.46 94.66 o 9 3 1 1552.34 1498.00 107.23 o 10 3 1 1884.63 1850.68 94.39 o -11 4 1 150.84 162.71 36.55 o -10 4 1 39.26 55.48 34.90 o -9 4 1 787.20 805.87 55.77 o -8 4 1 1354.98 1254.82 44.08 o -7 4 1 1100.93 1081.77 42.26 o -6 4 1 57.40 58.20 11.99 o -5 4 1 746.00 787.61 23.42 o -4 4 1 251.56 262.40 8.96 o -3 4 1 1391.92 1609.89 17.32 o -2 4 1 2865.23 2969.99 30.87 o -1 4 1 20.19 68.66 5.32 o 0 4 1 22953.30 24527.34 120.82 o 1 4 1 8276.54 8492.78 77.18 o 2 4 1 16221.75 16088.45 98.96 o 3 4 1 1914.42 2075.83 27.37 o 4 4 1 706.27 665.53 23.87 o 5 4 1 4080.79 4037.64 64.19 o 6 4 1 872.54 854.54 45.97 o 7 4 1 182.51 188.44 30.20 o 8 4 1 1831.39 1862.85 83.01 o 9 4 1 489.40 484.71 50.13 o 10 4 1 5.79 82.59 33.34 o -11 5 1 616.69 723.22 62.19 o -10 5 1 264.45 273.18 40.66 o -9 5 1 992.83 852.03 56.96 o -8 5 1 178.81 187.47 28.68 o -7 5 1 286.96 268.55 30.36 o -6 5 1 2075.72 2021.67 41.01 o -5 5 1 4175.25 4200.72 53.49 o -4 5 1 6175.96 6198.27 44.69 o -3 5 1 3073.72 3454.98 28.18 o -2 5 1 773.07 881.62 14.93 o 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