#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201597.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_2201597_Fobs loop_ _publ_author_name 'Wen, Yi-Hang' 'Li, Zhao-Ji' 'Qin, Ye-Yan' 'Kang, Yao' 'Chen, Yu-Biao' 'Cheng, Jian-Kai' 'Yao, Yuan-Gen' _publ_section_title ; Pentaaqua(\m-pyridine-2,6-dicarboxylato-N,O,O',O'')(pyridine-2,6-dicarboxylato-N,O,O'')dinickel(II) dihydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m762 _journal_page_last m764 _journal_volume 58 _journal_year 2002 _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 98.588 _cell_angle_gamma 90.000 _cell_length_a 8.3399 _cell_length_b 27.2748 _cell_length_c 9.6593 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ob6193Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.90 _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 1 0 0 1182.75 1309.12 35.32 o 2 0 0 22083.65 21818.60 551.29 o 3 0 0 28.75 55.75 7.96 o 4 0 0 30611.82 31831.61 807.44 o 5 0 0 368.29 354.93 20.41 o 6 0 0 19376.45 21146.56 545.48 o 7 0 0 353.44 303.17 23.27 o 8 0 0 2870.53 2964.95 95.78 o 9 0 0 1.21 17.52 18.48 o 1 1 0 6390.33 6744.93 121.11 o 2 1 0 1251.41 1364.17 27.62 o 3 1 0 3.10 12.61 5.42 o 4 1 0 98.46 92.14 7.94 o 5 1 0 78.25 74.24 11.47 o 6 1 0 64.59 89.38 18.16 o 7 1 0 337.68 339.81 22.16 o 8 1 0 3.38 18.92 11.79 o 9 1 0 101.05 110.39 20.23 o 0 2 0 11935.86 589.27 2603.49 o 1 2 0 226.52 217.93 10.22 o 2 2 0 540.61 587.84 13.68 o 3 2 0 939.72 1196.76 37.12 o 4 2 0 4110.47 4326.11 83.78 o 5 2 0 2623.97 2797.34 58.56 o 6 2 0 1457.88 1452.71 36.40 o 7 2 0 39.78 30.92 26.76 o 8 2 0 93.82 103.31 22.46 o 9 2 0 26.20 -21.20 44.76 o 1 3 0 3934.34 3749.60 69.21 o 2 3 0 307.71 357.16 9.59 o 3 3 0 191.81 252.20 12.12 o 4 3 0 749.80 773.35 43.60 o 5 3 0 848.28 918.60 42.15 o 6 3 0 1093.81 1078.13 29.77 o 7 3 0 65.12 99.40 17.52 o 8 3 0 253.52 271.43 17.41 o 9 3 0 41.95 74.84 14.29 o 0 4 0 27066.11 27242.24 804.15 o 1 4 0 2795.86 3151.23 57.86 o 2 4 0 2561.71 2687.86 51.14 o 3 4 0 0.40 10.28 8.60 o 4 4 0 17028.27 17646.21 340.93 o 5 4 0 586.35 607.95 45.63 o 6 4 0 17099.97 18141.22 332.79 o 7 4 0 194.19 146.86 13.02 o 8 4 0 2164.57 2203.95 75.81 o 9 4 0 32.08 34.88 13.29 o 1 5 0 102.51 140.13 4.10 o 2 5 0 789.16 827.15 28.96 o 3 5 0 89.70 83.69 15.14 o 4 5 0 3204.50 3408.47 86.16 o 5 5 0 519.65 599.17 37.96 o 6 5 0 2219.73 2342.53 73.34 o 7 5 0 82.90 64.70 11.52 o 8 5 0 11.84 72.07 17.52 o 9 5 0 38.35 33.20 20.23 o 0 6 0 10149.15 10417.75 261.13 o 1 6 0 100.48 109.96 6.90 o 2 6 0 11254.71 12020.62 216.78 o 3 6 0 1.74 -3.90 11.47 o 4 6 0 3253.73 3287.17 65.36 o 5 6 0 197.32 207.27 11.57 o 6 6 0 2464.50 2516.73 63.93 o 7 6 0 231.03 257.48 17.69 o 8 6 0 2108.11 2218.21 54.97 o 9 6 0 73.72 77.94 37.11 o 1 7 0 3042.11 3124.65 41.49 o 2 7 0 432.65 454.84 16.28 o 3 7 0 1.67 28.21 5.42 o 4 7 0 17.15 13.36 17.20 o 5 7 0 439.42 472.98 22.96 o 6 7 0 534.09 554.97 26.79 o 7 7 0 29.13 55.51 11.84 o 8 7 0 18.11 37.42 11.79 o 9 7 0 0.28 -10.03 13.22 o 0 8 0 2093.02 2179.99 47.10 o 1 8 0 64.10 61.96 3.45 o 2 8 0 979.89 826.86 21.92 o 3 8 0 80.13 101.82 20.07 o 4 8 0 817.11 694.15 19.00 o 5 8 0 1010.21 1038.17 63.09 o 6 8 0 3500.99 3659.08 76.40 o 7 8 0 107.81 108.68 28.83 o 8 8 0 589.26 570.46 24.11 o 9 8 0 365.63 333.83 21.50 o 1 9 0 1493.00 1553.85 22.37 o 2 9 0 97.03 130.70 6.30 o 3 9 0 185.90 213.89 11.79 o 4 9 0 259.37 226.35 13.07 o 5 9 0 472.64 525.30 23.60 o 6 9 0 236.93 267.46 34.74 o 7 9 0 306.44 310.88 62.95 o 8 9 0 137.07 106.42 14.23 o 9 9 0 280.75 350.48 58.64 o 0 10 0 30425.53 30525.95 544.60 o 1 10 0 2482.68 2528.54 36.79 o 2 10 0 2750.83 2575.05 68.41 o 3 10 0 1359.88 1361.83 29.78 o 4 10 0 17790.31 18031.95 327.00 o 5 10 0 1748.49 1797.37 56.00 o 6 10 0 2666.02 2566.13 88.29 o 7 10 0 106.07 79.65 12.26 o 8 10 0 2262.77 2265.34 55.41 o 9 10 0 454.25 442.48 38.25 o 1 11 0 1191.84 1199.93 18.60 o 2 11 0 4063.53 4132.72 64.17 o 3 11 0 1062.35 1018.61 23.93 o 4 11 0 395.23 411.53 18.50 o 5 11 0 16.63 5.97 12.58 o 6 11 0 78.24 76.83 10.79 o 7 11 0 328.90 357.91 19.38 o 8 11 0 123.52 160.26 26.45 o 9 11 0 119.91 135.41 28.36 o 0 12 0 9772.97 10045.24 183.16 o 1 12 0 499.42 562.38 19.86 o 2 12 0 2837.91 2978.27 51.55 o 3 12 0 1191.02 1116.44 25.83 o 4 12 0 370.34 349.77 13.30 o 5 12 0 103.22 130.88 23.42 o 6 12 0 1523.53 1532.10 38.57 o 7 12 0 15.00 29.42 11.17 o 8 12 0 1.26 -20.07 20.07 o 9 12 0 9.05 13.38 24.21 o 1 13 0 3240.70 3285.02 45.48 o 2 13 0 112.03 134.52 30.69 o 3 13 0 7142.66 7087.82 108.58 o 4 13 0 2.17 15.85 9.56 o 5 13 0 2877.85 2694.64 57.25 o 6 13 0 2.71 50.64 26.92 o 7 13 0 838.32 823.18 45.31 o 8 13 0 12.45 15.61 19.11 o 0 14 0 13192.42 13625.60 247.73 o 1 14 0 4055.91 4020.00 54.91 o 2 14 0 14429.96 13537.81 174.44 o 3 14 0 482.61 428.04 22.70 o 4 14 0 10329.73 10281.04 190.30 o 5 14 0 507.26 463.70 17.38 o 6 14 0 5743.46 5777.06 165.06 o 7 14 0 55.93 66.26 25.17 o 8 14 0 955.40 979.25 52.33 o 1 15 0 3706.62 3547.64 49.24 o 2 15 0 239.43 337.25 46.88 o 3 15 0 2697.83 2553.80 45.56 o 4 15 0 0.01 39.87 23.64 o 5 15 0 2551.39 2484.60 78.49 o 7 15 0 818.30 838.42 46.58 o 8 15 0 268.58 259.41 33.14 o 0 16 0 619.10 573.37 37.34 o 1 16 0 937.82 927.44 41.48 o 2 16 0 4774.12 4752.96 65.05 o 3 16 0 259.76 257.19 25.01 o 4 16 0 105.80 132.67 10.41 o 5 16 0 197.91 236.46 20.08 o 6 16 0 90.34 82.84 19.43 o 7 16 0 9.67 55.75 24.53 o 8 16 0 0.58 40.45 24.53 o 1 17 0 4953.00 4927.86 67.20 o 2 17 0 153.13 191.37 47.01 o 3 17 0 3144.30 3142.31 66.10 o 4 17 0 44.47 76.93 9.77 o 5 17 0 451.02 410.69 18.52 o 6 17 0 592.74 567.99 33.49 o 7 17 0 110.49 101.32 23.58 o 8 17 0 241.37 189.29 30.59 o 0 18 0 2882.25 2539.35 75.13 o 1 18 0 2558.70 2662.72 95.75 o 2 18 0 8327.26 8120.18 125.67 o 3 18 0 39.11 82.49 46.51 o 4 18 0 4430.96 4570.37 101.67 o 5 18 0 212.69 237.75 16.00 o 6 18 0 856.92 886.66 33.34 o 7 18 0 969.70 933.99 49.78 o 8 18 0 795.24 809.22 48.16 o 1 19 0 7213.58 7291.76 113.64 o 2 19 0 980.06 1048.34 197.66 o 3 19 0 4807.52 4892.86 98.50 o 4 19 0 491.87 542.85 33.00 o 5 19 0 4257.55 4161.32 107.80 o 6 19 0 454.18 442.36 23.56 o 7 19 0 525.17 537.54 64.56 o 0 20 0 10.88 11.15 16.56 o 1 20 0 430.51 648.95 51.41 o 2 20 0 3261.07 3307.11 56.92 o 3 20 0 102.64 192.93 89.21 o 4 20 0 999.56 913.48 28.86 o 5 20 0 66.40 99.36 13.31 o 6 20 0 97.14 91.14 44.76 o 7 20 0 4.05 26.12 16.67 o 1 21 0 309.29 265.52 26.59 o 2 21 0 65.51 152.39 73.24 o 3 21 0 1025.13 996.01 29.53 o 4 21 0 175.12 188.39 14.88 o 5 21 0 143.14 212.65 94.63 o 6 21 0 64.39 35.66 19.75 o 7 21 0 310.83 263.13 23.98 o 0 22 0 1730.82 1694.68 62.36 o 1 22 0 1860.64 1774.64 57.90 o 2 22 0 1553.63 1578.28 32.63 o 3 22 0 87.94 142.32 57.19 o 4 22 0 54.91 75.63 46.83 o 5 22 0 6.86 32.94 16.56 o 6 22 0 458.54 437.51 25.01 o 7 22 0 136.76 111.05 24.69 o 1 23 0 4381.04 4483.13 94.82 o 2 23 0 649.13 572.82 25.52 o 3 23 0 773.40 713.49 25.17 o 4 23 0 51.19 15.72 38.71 o 5 23 0 1698.86 1627.41 46.16 o 6 23 0 6.95 58.32 17.61 o 0 24 0 62.72 48.42 21.98 o 1 24 0 584.55 642.82 37.00 o 2 24 0 846.43 813.92 38.93 o 3 24 0 245.53 276.95 30.91 o 4 24 0 887.90 814.67 29.12 o 5 24 0 199.91 225.69 20.36 o 6 24 0 536.92 503.05 68.23 o 1 25 0 679.56 689.43 45.93 o 2 25 0 14.31 36.14 45.71 o 3 25 0 551.57 603.00 45.60 o 4 25 0 117.54 103.87 32.18 o 5 25 0 797.62 840.21 60.13 o 6 25 0 33.54 106.12 32.81 o 0 26 0 90.94 104.82 25.49 o 1 26 0 19.94 68.26 17.37 o 2 26 0 11.39 29.82 46.03 o 3 26 0 45.27 18.16 23.89 o 4 26 0 1053.61 879.25 53.94 o 5 26 0 44.56 14.34 30.58 o 1 27 0 2010.43 2056.76 54.03 o 2 27 0 1.37 -16.79 16.79 o 4 27 0 271.54 372.87 41.11 o 5 27 0 587.52 534.41 53.25 o 0 28 0 1108.70 1143.38 57.78 o 1 28 0 41.31 225.71 46.99 o 2 28 0 788.03 794.60 36.94 o 3 28 0 292.32 401.25 46.53 o 4 28 0 967.19 969.02 59.99 o 1 29 0 4001.28 3967.88 140.36 o 2 29 0 55.86 58.95 20.94 o 3 29 0 1678.57 1983.25 98.08 o 4 29 0 78.20 93.35 34.09 o 0 30 0 31.43 44.60 26.12 o 1 30 0 187.54 326.69 57.83 o 2 30 0 0.16 27.04 22.94 o 3 30 0 2.23 148.12 55.75 o 1 31 0 434.85 422.38 57.22 o 2 31 0 40.30 45.86 82.51 o 0 32 0 38.51 16.88 27.08 o 1 32 0 4.66 65.57 22.21 o -9 1 1 545.64 512.47 24.46 o -8 1 1 216.09 215.27 16.22 o -7 1 1 860.95 853.59 27.04 o -6 1 1 776.21 783.80 24.55 o -5 1 1 1799.37 1845.24 46.28 o -4 1 1 3033.00 3130.68 73.13 o -3 1 1 2158.70 2083.80 59.88 o -2 1 1 207.68 246.01 9.57 o -1 1 1 5195.94 5501.65 124.92 o 0 1 1 3570.87 3868.37 70.02 o 1 1 1 2198.38 2449.04 64.63 o 2 1 1 235.59 254.89 8.46 o 3 1 1 82.61 77.65 9.08 o 4 1 1 1.73 2.45 13.54 o 5 1 1 22.47 48.07 12.11 o 6 1 1 813.22 833.41 25.38 o 7 1 1 383.75 394.57 19.50 o 8 1 1 147.58 106.56 27.56 o 9 1 1 86.23 104.35 26.60 o -9 2 1 2172.25 2240.04 56.40 o -8 2 1 424.31 397.97 22.95 o -7 2 1 5020.77 5087.30 108.05 o -6 2 1 294.17 239.76 40.49 o -5 2 1 21408.53 21284.66 385.12 o -4 2 1 3881.97 3993.65 77.34 o -3 2 1 8897.92 8779.90 160.33 o -2 2 1 185.20 208.59 8.61 o -1 2 1 61558.81 62247.38 1074.01 o 0 2 1 601.92 598.85 12.14 o 1 2 1 85686.93 79314.79 1406.74 o 2 2 1 191.39 183.30 18.02 o 3 2 1 1400.50 1371.67 30.14 o 4 2 1 1938.99 2051.46 44.11 o 5 2 1 24610.36 25188.27 456.19 o 6 2 1 81.46 113.71 14.82 o 7 2 1 5634.38 6215.07 124.52 o 8 2 1 6.35 -4.76 34.08 o 9 2 1 1575.42 1665.88 65.48 o -9 3 1 12.59 21.86 24.85 o -8 3 1 4.53 8.08 20.23 o -7 3 1 183.57 181.42 14.28 o -6 3 1 524.60 453.06 17.33 o -5 3 1 13.26 10.76 10.35 o -4 3 1 279.77 264.06 10.34 o -3 3 1 2199.32 2261.86 44.94 o -2 3 1 7985.30 8600.54 155.68 o -1 3 1 65.85 57.18 4.91 o 0 3 1 2.95 59.13 8.96 o 1 3 1 4972.77 5105.68 218.38 o 2 3 1 10315.39 10135.84 183.72 o 3 3 1 567.26 568.33 15.80 o 4 3 1 465.77 449.34 15.32 o 5 3 1 221.84 222.54 21.36 o 6 3 1 118.47 113.88 11.93 o 7 3 1 300.05 337.64 28.53 o 8 3 1 1043.76 1090.33 34.41 o 9 3 1 1.09 88.12 86.96 o -9 4 1 255.57 272.98 71.70 o -8 4 1 832.63 837.64 66.36 o -7 4 1 1115.45 1180.13 33.37 o -6 4 1 5.62 -10.55 13.22 o -5 4 1 633.52 530.62 16.92 o -4 4 1 316.05 297.56 42.25 o -3 4 1 830.17 947.93 21.48 o -2 4 1 195.70 199.25 12.44 o -1 4 1 25194.90 25975.08 354.86 o 0 4 1 1976.00 1999.28 30.54 o 1 4 1 3495.58 4268.75 78.44 o 2 4 1 1770.59 1708.29 35.71 o 3 4 1 6782.56 7193.45 133.66 o 4 4 1 32.48 32.29 16.41 o 5 4 1 7311.41 8243.96 156.19 o 6 4 1 1253.37 1183.25 32.53 o 7 4 1 1072.01 1072.95 31.81 o 8 4 1 352.95 344.27 28.85 o 9 4 1 233.05 234.30 69.47 o -9 5 1 1102.25 1108.19 35.93 o -8 5 1 69.13 87.47 13.62 o -7 5 1 1311.58 1192.82 33.29 o -6 5 1 370.04 365.56 15.86 o -5 5 1 1928.59 2075.57 45.06 o -4 5 1 513.34 618.46 27.28 o -3 5 1 920.16 919.88 20.97 o -2 5 1 104.00 60.89 10.52 o -1 5 1 9519.88 9483.91 120.34 o 0 5 1 9470.03 9271.84 117.85 o 1 5 1 1319.53 1417.77 28.19 o 2 5 1 17.08 27.51 4.05 o 3 5 1 427.64 356.58 11.86 o 4 5 1 599.83 528.21 17.18 o 5 5 1 402.39 433.84 30.93 o 6 5 1 831.38 882.59 26.95 o 7 5 1 262.64 229.77 54.50 o 8 5 1 353.89 394.63 22.15 o 9 5 1 13.16 6.23 24.21 o -9 6 1 263.26 273.83 52.42 o -8 6 1 36.78 26.26 11.36 o -7 6 1 2979.24 3000.65 65.79 o -6 6 1 153.05 154.09 19.76 o -5 6 1 18751.49 19231.17 349.27 o -4 6 1 1935.19 2131.95 44.33 o -3 6 1 314.72 260.56 14.35 o -2 6 1 589.13 618.47 25.64 o -1 6 1 18997.78 19065.27 278.49 o 0 6 1 2364.79 2416.20 40.97 o 1 6 1 25414.79 24222.20 431.96 o 2 6 1 440.67 439.41 12.53 o 3 6 1 9929.30 10533.50 192.83 o 4 6 1 794.34 975.67 34.49 o 5 6 1 8047.19 8586.28 162.50 o 6 6 1 112.09 105.08 11.63 o 7 6 1 2692.12 2708.05 62.04 o 8 6 1 561.23 541.06 24.32 o 9 6 1 1873.71 2085.20 55.29 o -9 7 1 33.45 56.47 14.20 o -8 7 1 238.97 250.87 17.38 o -7 7 1 177.80 182.45 24.54 o -6 7 1 268.78 249.75 13.71 o -5 7 1 6339.70 6691.67 457.72 o -4 7 1 9925.81 10263.54 188.66 o -3 7 1 3999.66 4386.10 82.84 o -2 7 1 1085.16 1061.58 58.61 o -1 7 1 45.15 47.32 11.79 o 0 7 1 3940.93 4120.20 53.83 o 1 7 1 410.14 521.89 12.41 o 2 7 1 6674.03 6727.34 127.13 o 3 7 1 3980.42 4714.18 154.74 o 4 7 1 170.25 148.78 15.30 o 5 7 1 0.89 -5.41 38.86 o 6 7 1 3413.90 3587.63 75.69 o 7 7 1 39.89 71.36 15.13 o 8 7 1 676.45 663.43 29.34 o 9 7 1 11.23 -111.78 117.70 o -9 8 1 596.06 681.75 43.37 o -8 8 1 532.01 476.16 33.32 o -7 8 1 830.24 808.46 26.39 o -6 8 1 695.56 685.66 21.57 o -5 8 1 1567.25 1605.23 36.70 o -4 8 1 3989.00 4096.33 110.34 o -3 8 1 4226.37 4254.35 179.34 o -2 8 1 2599.82 2505.86 39.63 o -1 8 1 3396.16 3584.20 47.39 o 0 8 1 2010.57 1920.09 42.80 o 1 8 1 3428.54 3391.69 88.13 o 2 8 1 1282.84 1265.81 32.20 o 3 8 1 6360.69 6711.62 125.38 o 4 8 1 206.03 196.00 26.62 o 5 8 1 5927.34 6266.37 121.46 o 6 8 1 22.62 -3.50 24.05 o 7 8 1 1801.96 1767.09 61.39 o 8 8 1 66.50 85.31 45.08 o 9 8 1 2146.34 2314.96 59.23 o -9 9 1 769.62 708.74 44.34 o -8 9 1 501.66 515.77 22.98 o -7 9 1 232.42 234.07 21.99 o -6 9 1 492.21 500.48 26.15 o -5 9 1 170.08 148.54 20.71 o -4 9 1 203.88 272.08 21.83 o -3 9 1 2873.61 2922.25 105.74 o -2 9 1 1583.29 1510.59 52.98 o -1 9 1 173.32 200.97 11.78 o 0 9 1 90.69 95.70 3.93 o 1 9 1 1261.70 1335.26 55.18 o 2 9 1 82.56 52.21 6.69 o 3 9 1 2093.09 2281.47 47.03 o 4 9 1 372.93 322.83 19.61 o 5 9 1 0.72 18.84 23.57 o 6 9 1 76.06 41.43 9.62 o 7 9 1 83.67 63.18 13.54 o 8 9 1 8.01 -16.88 16.88 o 9 9 1 1.68 76.84 16.90 o -9 10 1 10.57 57.98 24.53 o -8 10 1 22.97 73.91 23.89 o -7 10 1 886.50 896.32 27.85 o -6 10 1 60.25 31.63 32.02 o -5 10 1 4294.32 4248.64 132.06 o -4 10 1 182.40 167.14 11.31 o -3 10 1 171.45 146.76 6.03 o -2 10 1 8.98 17.59 9.20 o -1 10 1 17072.79 16529.92 209.97 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