#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200545.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_2200545_Fobs loop_ _publ_author_name 'Liang, Yucang' 'Cao, Rong' 'Hong, Maochun' 'Shi, Qian' 'Sun, Daofeng' 'Weng, Jiabao' _publ_section_title ; Diaquabis(pyridine-2,5-dicarboxylato)cobalt(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m382 _journal_page_last m383 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.595 _cell_angle_gamma 90.000 _cell_length_a 8.6229 _cell_length_b 12.0913 _cell_length_c 15.4365 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file wn6024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.53 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 7506.37 8066.92 332.71 o 4 0 0 530.01 483.40 34.47 o 6 0 0 8634.76 9071.92 383.41 o 8 0 0 682.50 728.58 55.01 o 10 0 0 161.00 182.73 26.68 o 1 1 0 3866.50 3986.37 79.84 o 3 1 0 64.64 60.45 12.53 o 5 1 0 1517.38 1579.14 57.56 o 7 1 0 355.80 319.61 24.94 o 9 1 0 12.10 24.17 15.32 o 0 2 0 49977.93 51597.13 1550.16 o 2 2 0 55151.41 56988.49 1211.83 o 4 2 0 1231.67 1265.78 39.71 o 6 2 0 2123.09 2218.13 65.76 o 8 2 0 792.87 767.36 32.26 o 1 3 0 3875.07 3906.73 79.12 o 3 3 0 17715.56 17562.17 378.62 o 5 3 0 1441.91 1619.52 49.48 o 7 3 0 953.13 970.04 36.00 o 9 3 0 676.63 758.22 82.29 o 0 4 0 54.25 52.19 8.47 o 2 4 0 1453.86 1650.87 36.99 o 4 4 0 3163.52 3394.70 80.45 o 6 4 0 34.13 37.56 11.74 o 8 4 0 235.76 236.87 20.08 o 1 5 0 11462.29 12035.08 235.96 o 3 5 0 14086.51 14818.65 290.50 o 5 5 0 736.12 756.18 28.38 o 7 5 0 1750.93 1885.97 59.35 o 9 5 0 528.51 462.50 41.52 o 0 6 0 2473.72 2671.16 89.56 o 2 6 0 4291.71 4560.98 93.76 o 4 6 0 255.45 195.97 12.25 o 6 6 0 12.23 -14.87 14.87 o 8 6 0 283.70 283.44 29.58 o 1 7 0 16014.38 17902.80 349.40 o 3 7 0 50.16 49.58 7.23 o 5 7 0 3232.74 3300.28 95.95 o 7 7 0 639.39 567.45 35.68 o 0 8 0 15602.85 16269.17 498.73 o 2 8 0 1534.31 1564.70 41.75 o 4 8 0 1425.60 1454.59 49.64 o 6 8 0 1423.66 1334.04 47.85 o 8 8 0 147.23 179.95 28.62 o 1 9 0 609.19 607.08 26.32 o 3 9 0 818.91 695.22 29.53 o 5 9 0 17.68 54.29 15.44 o 7 9 0 46.52 67.22 19.91 o 0 10 0 1046.63 1058.52 73.44 o 2 10 0 2786.30 2848.48 109.86 o 4 10 0 1451.46 1430.88 50.38 o 6 10 0 631.34 600.71 30.51 o 1 11 0 6.39 39.94 23.66 o 3 11 0 154.85 171.14 22.68 o 5 11 0 266.08 263.34 38.45 o 0 12 0 101.86 127.68 30.56 o 2 12 0 188.92 212.69 25.13 o 4 12 0 491.49 432.67 86.66 o 1 13 0 49.52 44.18 20.93 o 3 13 0 1996.30 1954.47 86.24 o 0 14 0 68.00 79.36 33.81 o 2 14 0 52.42 83.60 35.17 o -9 1 1 5.14 -12.22 22.90 o -7 1 1 732.59 738.31 68.88 o -5 1 1 10940.15 11665.22 343.04 o -3 1 1 2851.35 2651.36 129.52 o -1 1 1 16662.09 17809.09 373.06 o 1 1 1 14353.26 14843.15 318.46 o 3 1 1 4408.26 4432.52 134.78 o 5 1 1 6592.56 6468.28 195.65 o 7 1 1 1231.34 1388.21 55.56 o 9 1 1 333.64 359.58 33.41 o -10 2 1 23.51 52.80 31.89 o -8 2 1 140.14 117.51 20.21 o -6 2 1 741.68 825.02 31.52 o -4 2 1 3833.61 3933.96 103.67 o -2 2 1 2146.69 2245.03 47.67 o 0 2 1 1059.23 1172.95 28.83 o 2 2 1 71571.72 71618.55 1521.74 o 4 2 1 10507.33 11326.22 280.76 o 6 2 1 477.05 494.43 24.49 o 8 2 1 346.84 344.56 33.37 o -9 3 1 244.13 312.68 22.93 o -7 3 1 564.27 560.24 26.17 o -5 3 1 505.43 469.65 21.48 o -3 3 1 8477.00 8221.51 163.44 o -1 3 1 55.89 47.61 5.33 o 1 3 1 3282.75 3516.40 155.09 o 3 3 1 9712.40 9711.54 212.72 o 5 3 1 1281.44 1469.74 46.18 o 7 3 1 59.20 55.19 12.52 o 9 3 1 284.47 301.18 22.43 o -8 4 1 869.68 867.68 35.17 o -6 4 1 246.84 239.58 20.00 o -4 4 1 6217.74 6292.45 141.68 o -2 4 1 3012.11 2912.98 61.25 o 0 4 1 198.12 212.41 9.68 o 2 4 1 27083.03 28694.17 613.93 o 4 4 1 29645.79 30326.96 736.44 o 6 4 1 807.19 864.40 32.40 o 8 4 1 966.19 1034.61 40.20 o -9 5 1 150.50 162.75 24.81 o -7 5 1 141.49 127.59 14.71 o -5 5 1 253.76 221.96 15.23 o -3 5 1 1.91 -4.87 5.95 o -1 5 1 2410.92 2610.69 64.70 o 1 5 1 6.23 -0.19 5.55 o 3 5 1 3190.97 3730.83 86.86 o 5 5 1 693.34 745.64 38.54 o 7 5 1 0.25 0.26 11.72 o 9 5 1 4.24 -77.90 78.64 o -8 6 1 29.33 25.16 34.33 o -6 6 1 1390.30 1342.02 44.75 o -4 6 1 2520.89 2611.15 58.06 o -2 6 1 5837.25 5816.77 117.99 o 0 6 1 908.72 852.27 24.44 o 2 6 1 9699.24 10288.79 203.49 o 4 6 1 3672.68 3777.83 122.36 o 6 6 1 2736.15 2594.79 95.61 o 8 6 1 494.80 494.93 34.69 o -7 7 1 266.87 256.90 26.06 o -5 7 1 1435.75 1421.23 40.33 o -3 7 1 87.85 91.41 11.61 o -1 7 1 4376.54 4551.67 93.92 o 1 7 1 2088.99 1922.48 46.59 o 3 7 1 1267.19 1255.54 35.11 o 5 7 1 281.53 296.59 20.55 o 7 7 1 654.08 649.77 39.02 o -8 8 1 72.14 58.37 22.70 o -6 8 1 176.83 168.65 16.84 o -4 8 1 1144.50 1109.24 40.05 o -2 8 1 208.21 221.70 11.24 o 0 8 1 2753.84 2866.90 68.97 o 2 8 1 81.39 95.81 19.34 o 4 8 1 278.03 222.25 17.18 o 6 8 1 226.55 194.36 23.09 o 8 8 1 87.86 59.52 24.28 o -7 9 1 696.93 726.19 89.53 o -5 9 1 946.18 884.69 35.77 o -3 9 1 1446.46 1500.88 50.13 o -1 9 1 1676.34 1542.95 62.35 o 1 9 1 5962.05 6265.97 169.28 o 3 9 1 581.31 730.66 31.04 o 5 9 1 1054.04 978.98 39.80 o 7 9 1 803.95 720.62 48.08 o -6 10 1 1.07 -11.78 18.07 o -4 10 1 6.67 -1.70 15.28 o -2 10 1 15.44 14.56 15.52 o 0 10 1 593.33 576.55 35.40 o 2 10 1 109.95 126.39 15.21 o 4 10 1 708.74 666.25 30.77 o 6 10 1 259.31 218.59 20.68 o -5 11 1 407.19 423.59 33.88 o -3 11 1 723.91 732.21 42.05 o -1 11 1 2387.31 2393.27 96.43 o 1 11 1 201.88 190.00 22.62 o 3 11 1 411.48 449.76 33.66 o 5 11 1 969.93 943.05 40.34 o -4 12 1 100.98 47.24 22.28 o -2 12 1 995.12 1022.52 53.27 o 0 12 1 641.93 614.13 39.02 o 2 12 1 789.54 839.18 46.89 o 4 12 1 1066.35 985.13 53.44 o -3 13 1 215.48 233.31 28.26 o -1 13 1 1.29 34.66 77.78 o 1 13 1 7.14 27.36 22.02 o 3 13 1 239.28 215.44 28.06 o -2 14 1 724.54 692.22 59.78 o 0 14 1 323.42 349.22 36.78 o 2 14 1 1026.76 1106.66 103.61 o -10 0 2 509.13 529.61 36.90 o -8 0 2 901.20 838.88 56.01 o -6 0 2 4920.99 5245.18 231.15 o -4 0 2 244.40 263.66 25.12 o -2 0 2 13269.71 14390.00 437.14 o 0 0 2 3580.46 3549.01 111.31 o 2 0 2 64688.71 68955.30 2766.26 o 4 0 2 7797.32 7492.85 316.52 o 6 0 2 9764.33 11042.70 464.35 o 8 0 2 194.76 168.07 28.55 o -9 1 2 478.29 459.53 25.99 o -7 1 2 547.43 558.85 26.24 o -5 1 2 428.96 489.94 25.42 o -3 1 2 2989.67 3361.52 89.87 o -1 1 2 1153.02 1042.46 32.14 o 1 1 2 4400.34 4602.27 115.52 o 3 1 2 617.71 575.27 25.30 o 5 1 2 1354.19 1333.02 50.47 o 7 1 2 1.14 -9.01 13.48 o 9 1 2 73.09 149.11 38.25 o -10 2 2 809.79 940.68 49.79 o -8 2 2 881.80 912.21 36.44 o -6 2 2 1025.63 1021.54 35.90 o -4 2 2 1326.52 1363.86 41.52 o -2 2 2 3068.34 2991.22 69.69 o 0 2 2 223.94 245.92 9.31 o 2 2 2 1647.02 1833.16 50.79 o 4 2 2 135.51 157.97 12.51 o 6 2 2 3088.39 3324.58 92.85 o 8 2 2 535.44 638.13 35.76 o -9 3 2 3466.37 3490.48 101.07 o -7 3 2 300.38 343.77 20.70 o -5 3 2 1573.59 1663.06 79.17 o -3 3 2 6436.05 6160.35 124.04 o -1 3 2 5596.91 5695.51 156.01 o 1 3 2 1933.02 1915.37 45.69 o 3 3 2 7928.89 7817.18 195.95 o 5 3 2 20.46 32.37 10.57 o 7 3 2 1121.54 1180.80 43.71 o 9 3 2 271.68 277.48 22.87 o -8 4 2 936.00 1002.63 38.55 o -6 4 2 0.35 3.11 20.77 o -4 4 2 184.83 155.60 9.52 o -2 4 2 539.57 545.63 16.50 o 0 4 2 1352.42 1294.01 32.81 o 2 4 2 334.30 342.68 13.51 o 4 4 2 1567.69 1527.48 46.61 o 6 4 2 453.66 423.62 21.87 o 8 4 2 50.53 53.01 16.23 o -9 5 2 1963.11 2075.77 96.97 o -7 5 2 1883.53 1932.19 59.84 o -5 5 2 1032.59 1028.11 44.84 o -3 5 2 11774.68 12938.34 254.65 o -1 5 2 1275.21 1052.50 25.65 o 1 5 2 2142.25 2160.39 46.38 o 3 5 2 2517.09 2307.03 56.92 o 5 5 2 852.91 804.80 30.12 o 7 5 2 520.58 501.08 32.34 o 9 5 2 206.89 234.18 28.37 o -8 6 2 277.71 260.62 20.21 o -6 6 2 16.23 29.50 11.55 o -4 6 2 723.11 672.43 23.13 o -2 6 2 25.93 12.31 5.53 o 0 6 2 45.92 27.15 6.47 o 2 6 2 292.24 236.38 11.97 o 4 6 2 865.57 838.11 26.48 o 6 6 2 2202.87 2112.74 82.24 o 8 6 2 950.99 826.21 44.47 o -7 7 2 2336.07 2389.97 266.36 o -5 7 2 588.41 534.73 18.79 o -3 7 2 306.45 282.62 12.37 o -1 7 2 6414.01 6479.83 130.94 o 1 7 2 82.52 127.44 13.31 o 3 7 2 66.90 95.74 12.69 o 5 7 2 1426.49 1479.60 51.47 o 7 7 2 5.16 -14.35 18.40 o -8 8 2 221.73 220.72 26.83 o -6 8 2 272.94 259.57 26.45 o -4 8 2 444.42 456.32 18.65 o -2 8 2 1463.32 1478.68 51.42 o 0 8 2 4107.19 4131.26 114.26 o 2 8 2 347.99 292.79 18.63 o 4 8 2 818.83 847.86 39.19 o 6 8 2 2730.46 2705.88 101.61 o 8 8 2 817.23 714.02 44.03 o -7 9 2 10.65 37.55 19.98 o -5 9 2 245.92 245.88 19.45 o -3 9 2 226.45 231.77 27.30 o -1 9 2 81.88 60.36 10.79 o 1 9 2 13.37 23.77 10.48 o 3 9 2 875.42 826.33 34.59 o 5 9 2 918.71 826.40 42.37 o 7 9 2 11.85 -13.19 19.09 o -6 10 2 1493.83 1447.37 73.94 o -4 10 2 741.14 747.47 46.29 o -2 10 2 708.12 768.91 41.90 o 0 10 2 2475.17 2442.77 67.46 o 2 10 2 1451.73 1468.59 50.83 o 4 10 2 649.69 670.96 31.39 o 6 10 2 444.51 429.35 27.88 o -5 11 2 772.10 715.30 43.02 o -3 11 2 82.55 150.72 37.98 o -1 11 2 694.45 719.09 40.93 o 1 11 2 560.46 552.15 36.04 o 3 11 2 4201.90 4020.20 117.44 o 5 11 2 629.37 533.67 30.04 o -4 12 2 771.69 737.29 44.61 o -2 12 2 445.61 469.18 35.22 o 0 12 2 138.37 154.22 60.33 o 2 12 2 631.37 592.57 38.13 o 4 12 2 276.42 281.48 29.60 o -3 13 2 1490.17 1509.76 71.06 o -1 13 2 67.14 101.65 72.22 o 1 13 2 3806.82 3688.53 141.10 o 3 13 2 2082.02 2052.74 89.97 o -2 14 2 80.31 38.88 22.74 o 0 14 2 3.02 6.77 21.14 o -9 1 3 62.23 52.98 14.81 o -7 1 3 7693.33 8176.50 216.99 o -5 1 3 13703.17 14763.93 364.45 o -3 1 3 1395.75 1525.30 38.64 o -1 1 3 13084.96 13036.57 233.15 o 1 1 3 10050.02 10193.79 250.08 o 3 1 3 560.46 571.90 26.44 o 5 1 3 1367.84 1352.99 51.42 o 7 1 3 41.41 29.02 14.60 o 9 1 3 64.56 123.34 18.48 o -10 2 3 1048.14 1136.11 52.66 o -8 2 3 589.27 519.97 25.98 o -6 2 3 1338.79 1472.82 47.23 o -4 2 3 2112.89 2139.06 53.09 o -2 2 3 292.51 290.46 10.15 o 0 2 3 15142.85 14305.41 277.77 o 2 2 3 171.72 200.99 10.14 o 4 2 3 1695.59 1901.60 55.55 o 6 2 3 58.82 40.60 12.34 o 8 2 3 496.61 534.07 28.68 o -9 3 3 165.21 149.95 18.64 o -7 3 3 253.38 234.44 17.81 o -5 3 3 590.47 636.60 25.25 o -3 3 3 14989.87 16040.33 313.33 o -1 3 3 5245.20 5401.30 165.85 o 1 3 3 2553.11 2411.72 92.08 o 3 3 3 1823.48 1728.66 50.21 o 5 3 3 494.20 549.97 23.69 o 7 3 3 18.76 17.27 41.78 o 9 3 3 26.53 -3.96 16.34 o -8 4 3 3474.15 3687.88 104.39 o -6 4 3 329.02 302.03 17.81 o -4 4 3 6594.39 6660.38 134.85 o -2 4 3 6979.95 6831.27 136.46 o 0 4 3 3793.57 4443.31 99.60 o 2 4 3 19328.30 19856.66 427.14 o 4 4 3 135.86 188.59 13.66 o 6 4 3 836.44 791.03 31.99 o 8 4 3 887.46 865.66 54.41 o -9 5 3 47.38 80.92 17.72 o -7 5 3 1052.52 969.27 54.86 o -5 5 3 658.89 651.51 29.43 o -3 5 3 2741.19 2765.39 59.67 o -1 5 3 0.36 12.73 6.19 o 1 5 3 213.20 235.68 13.82 o 3 5 3 1064.00 1209.01 33.76 o 5 5 3 1070.96 1060.88 36.62 o 7 5 3 32.99 3.16 39.56 o 9 5 3 269.15 287.88 32.36 o -8 6 3 1683.24 1616.57 54.22 o -6 6 3 3189.21 3066.91 85.75 o -4 6 3 1703.24 1674.49 39.96 o -2 6 3 194.39 165.04 9.17 o 0 6 3 4491.99 4678.15 105.93 o 2 6 3 1897.23 1718.38 43.34 o 4 6 3 921.01 873.50 34.39 o 6 6 3 88.22 63.40 17.96 o 8 6 3 21.70 34.68 22.75 o -7 7 3 951.90 924.18 52.85 o -5 7 3 2622.09 2417.60 55.28 o -3 7 3 447.89 440.88 29.62 o -1 7 3 8152.43 8324.36 166.39 o 1 7 3 1513.48 1465.09 47.06 o 3 7 3 758.86 794.64 31.85 o 5 7 3 1255.51 1212.22 44.84 o 7 7 3 2155.21 2229.56 89.07 o -8 8 3 108.86 113.02 22.67 o -6 8 3 2035.02 1965.80 63.19 o -4 8 3 391.53 386.43 15.42 o -2 8 3 65.34 59.27 7.86 o 0 8 3 508.11 460.94 21.46 o 2 8 3 179.16 184.67 13.69 o 4 8 3 315.88 316.97 20.74 o 6 8 3 56.79 102.96 25.40 o -7 9 3 679.33 566.66 76.95 o -5 9 3 3100.89 3114.30 91.88 o -3 9 3 1400.22 1415.36 47.30 o -1 9 3 3782.68 3815.63 93.61 o 1 9 3 3918.89 3996.65 112.49 o 3 9 3 9.44 -0.15 11.68 o 5 9 3 4056.10 3889.31 113.93 o 7 9 3 673.11 554.02 38.35 o -6 10 3 299.52 263.44 28.32 o -4 10 3 496.64 462.53 36.74 o -2 10 3 225.97 199.13 29.96 o 0 10 3 711.74 735.51 26.73 o 2 10 3 2.54 -1.85 12.38 o 4 10 3 150.08 161.68 20.89 o 6 10 3 13.33 28.58 17.45 o -5 11 3 298.81 305.23 28.20 o -3 11 3 2385.24 2217.98 143.46 o -1 11 3 408.98 375.12 28.60 o 1 11 3 130.94 120.13 17.06 o 3 11 3 3390.32 3427.31 103.00 o 5 11 3 204.45 189.09 21.46 o -4 12 3 1256.01 1290.39 61.81 o -2 12 3 1353.46 1495.94 70.14 o 0 12 3 91.01 76.77 23.62 o 2 12 3 1291.65 1278.61 61.61 o 4 12 3 684.96 708.19 44.38 o -3 13 3 0.61 100.03 38.17 o -1 13 3 28.95 34.04 28.12 o 1 13 3 180.38 126.05 72.22 o 3 13 3 198.21 157.37 32.66 o 0 14 3 748.95 747.75 46.64 o -10 0 4 47.17 39.20 29.32 o -8 0 4 696.16 836.06 58.25 o -6 0 4 6405.74 6451.57 278.85 o -4 0 4 270.71 197.10 22.20 o -2 0 4 21638.04 21180.66 534.03 o 0 0 4 2005.14 2048.98 68.36 o 2 0 4 2810.27 2781.56 87.46 o 4 0 4 4071.36 4362.23 191.66 o 6 0 4 1129.21 1216.99 70.09 o 8 0 4 104.43 101.89 27.69 o -9 1 4 7.81 -16.18 16.18 o -7 1 4 106.91 88.21 14.89 o -5 1 4 2189.08 2291.11 65.30 o -3 1 4 3798.96 3860.66 88.37 o -1 1 4 975.27 984.42 21.19 o 1 1 4 2503.06 2626.09 82.09 o 3 1 4 159.90 148.85 13.80 o 5 1 4 660.05 641.23 31.25 o 7 1 4 126.14 127.12 18.89 o 9 1 4 10.59 6.34 21.45 o -10 2 4 6.83 -0.63 29.08 o -8 2 4 504.77 486.16 29.79 o -6 2 4 435.65 456.53 21.41 o -4 2 4 3171.10 3040.59 72.09 o -2 2 4 2525.10 2302.68 49.16 o 0 2 4 4986.21 5088.91 101.78 o 2 2 4 302.11 400.29 16.91 o 4 2 4 6636.47 6702.98 171.19 o 6 2 4 625.15 655.83 28.22 o 8 2 4 2.12 39.03 15.89 o -9 3 4 58.82 79.29 37.03 o -7 3 4 99.76 87.67 13.72 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