#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206036.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_2206036_Fobs loop_ _publ_author_name 'Zhang, Xue-Li' 'Ng, Seik Weng' _publ_section_title ; Hexaaquanickel(II) bis(6-hydroxypyridine-3-carboxylate) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1142 _journal_page_last m1143 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.320 _cell_angle_gamma 90.000 _cell_length_a 11.5561 _cell_length_b 9.7673 _cell_length_c 7.5422 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file ob6517Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.40 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 2066.00 2142.14 74.71 o 4 0 0 37.18 50.32 4.79 o 6 0 0 12043.35 13199.72 452.60 o 8 0 0 1965.56 1989.09 60.11 o 10 0 0 655.03 584.88 29.44 o 12 0 0 471.86 482.78 27.64 o 14 0 0 180.25 197.64 30.19 o 1 1 0 406.97 434.87 24.88 o 3 1 0 6011.95 6831.15 147.19 o 5 1 0 660.23 648.39 29.14 o 7 1 0 2139.88 2114.64 49.37 o 9 1 0 1169.41 1187.79 36.93 o 11 1 0 481.61 432.02 17.41 o 13 1 0 80.40 79.67 10.19 o 0 2 0 19923.24 21028.59 576.54 o 2 2 0 3604.00 4023.95 88.04 o 4 2 0 5726.73 6159.58 121.19 o 6 2 0 3611.37 3610.12 86.68 o 8 2 0 952.63 1005.09 33.21 o 10 2 0 1304.60 1431.04 96.45 o 12 2 0 689.24 748.82 63.31 o 14 2 0 245.93 260.81 29.96 o 1 3 0 2787.46 2891.33 62.48 o 3 3 0 3822.85 3505.29 77.64 o 5 3 0 4859.90 5116.07 113.05 o 7 3 0 727.38 702.08 19.31 o 9 3 0 52.00 78.06 7.64 o 11 3 0 630.09 617.09 27.51 o 13 3 0 433.62 428.87 30.59 o 0 4 0 1139.48 1256.79 37.83 o 2 4 0 6459.98 6777.32 143.83 o 4 4 0 8179.27 9055.60 197.27 o 6 4 0 173.40 181.30 7.60 o 8 4 0 1774.63 1762.78 49.57 o 10 4 0 1316.08 1329.11 79.82 o 12 4 0 295.89 298.09 47.26 o 14 4 0 314.35 362.07 34.79 o 1 5 0 2326.04 2173.19 48.84 o 3 5 0 627.14 737.80 29.26 o 5 5 0 1480.41 1470.02 36.26 o 7 5 0 204.85 210.37 8.90 o 9 5 0 32.70 48.94 7.19 o 11 5 0 511.56 489.03 36.96 o 13 5 0 198.10 220.46 26.19 o 0 6 0 1749.01 1604.02 58.93 o 2 6 0 3295.24 3320.97 73.57 o 4 6 0 443.60 425.11 11.96 o 6 6 0 444.23 381.98 17.70 o 8 6 0 2621.21 2725.56 72.04 o 10 6 0 245.61 237.80 15.14 o 12 6 0 5.19 9.25 7.31 o 1 7 0 471.00 410.16 13.15 o 3 7 0 508.55 438.88 16.02 o 5 7 0 148.08 158.72 8.94 o 7 7 0 116.03 129.10 9.01 o 9 7 0 612.80 585.85 26.37 o 11 7 0 102.38 108.88 15.74 o 0 8 0 2145.00 2224.07 81.48 o 2 8 0 947.39 845.88 52.11 o 4 8 0 55.75 49.99 5.99 o 6 8 0 744.38 684.20 27.66 o 8 8 0 568.66 501.11 23.79 o 10 8 0 74.58 65.27 10.14 o 1 9 0 22.33 17.97 4.72 o 3 9 0 574.36 518.12 23.85 o 5 9 0 256.19 234.59 12.25 o 7 9 0 65.29 75.24 8.10 o 9 9 0 189.60 180.81 17.27 o 0 10 0 228.12 231.38 25.21 o 2 10 0 273.32 217.50 13.66 o 4 10 0 201.07 185.84 13.35 o 6 10 0 253.91 236.86 13.35 o 8 10 0 12.24 12.15 6.76 o 1 11 0 30.73 25.60 7.72 o 3 11 0 246.65 214.78 18.37 o 5 11 0 253.60 257.59 16.62 o 7 11 0 21.18 18.40 9.30 o 0 12 0 127.19 135.55 24.02 o 2 12 0 118.20 103.63 15.82 o 4 12 0 34.30 29.80 12.34 o -14 0 1 246.86 273.39 34.13 o -12 0 1 38.47 43.65 13.72 o -10 0 1 854.82 821.16 29.70 o -8 0 1 2243.70 2259.34 84.25 o -6 0 1 3320.51 3415.61 121.44 o -4 0 1 475.02 505.56 20.79 o -2 0 1 3676.92 3561.09 163.97 o 2 0 1 4145.46 4483.98 155.13 o 4 0 1 3707.80 4184.28 146.65 o 6 0 1 12.35 8.92 2.15 o 8 0 1 4108.97 4208.61 151.99 o 10 0 1 188.37 172.41 13.90 o 12 0 1 85.24 81.21 11.59 o 14 0 1 118.77 134.39 16.39 o -13 1 1 346.10 355.05 19.83 o -11 1 1 70.47 81.77 9.23 o -9 1 1 2512.30 2512.21 59.07 o -7 1 1 1064.48 1089.62 27.35 o -5 1 1 38.72 45.71 3.19 o -3 1 1 2545.82 2572.32 62.50 o -1 1 1 3977.46 4368.11 154.61 o 1 1 1 4236.91 4559.77 108.42 o 3 1 1 1781.62 1834.84 37.06 o 5 1 1 2117.98 2075.73 60.40 o 7 1 1 860.88 868.97 22.72 o 9 1 1 1437.65 1420.42 40.96 o 11 1 1 2.67 12.80 4.14 o 13 1 1 104.55 128.50 10.38 o -14 2 1 327.73 347.67 24.95 o -12 2 1 283.53 299.12 22.93 o -10 2 1 258.60 280.24 24.91 o -8 2 1 632.32 598.40 17.43 o -6 2 1 2447.21 2436.76 55.43 o -4 2 1 1692.43 1734.52 142.01 o -2 2 1 1986.12 1917.44 47.70 o 0 2 1 150.30 222.17 17.21 o 2 2 1 5265.83 5588.89 133.41 o 4 2 1 1173.30 1046.10 25.08 o 6 2 1 232.89 270.59 10.06 o 8 2 1 1158.68 1122.54 32.21 o 10 2 1 311.42 347.69 37.65 o 12 2 1 227.17 257.07 16.52 o 14 2 1 100.49 111.22 12.97 o -13 3 1 300.97 304.35 22.88 o -11 3 1 960.00 989.44 36.79 o -9 3 1 657.47 648.30 22.26 o -7 3 1 32.85 33.50 4.40 o -5 3 1 4823.78 4947.27 109.58 o -3 3 1 8137.39 8936.20 193.65 o -1 3 1 4.60 17.66 2.25 o 1 3 1 23.11 206.37 25.09 o 3 3 1 1240.23 1322.97 43.71 o 5 3 1 2833.39 2855.25 64.72 o 7 3 1 128.42 108.93 8.36 o 9 3 1 6.22 23.93 5.71 o 11 3 1 471.91 480.36 29.66 o 13 3 1 579.42 555.07 27.48 o -14 4 1 218.74 244.18 27.90 o -12 4 1 339.67 333.32 24.15 o -10 4 1 146.40 154.17 12.91 o -8 4 1 400.43 410.42 21.53 o -6 4 1 766.30 705.68 27.09 o -4 4 1 604.77 712.11 23.73 o -2 4 1 1586.02 1689.28 89.69 o 0 4 1 98.83 54.70 4.08 o 2 4 1 2447.34 2561.46 102.86 o 4 4 1 6369.52 6826.59 149.49 o 6 4 1 408.18 314.80 10.74 o 8 4 1 40.24 91.68 13.75 o 10 4 1 694.86 687.04 29.30 o 12 4 1 263.16 239.82 19.95 o -13 5 1 143.54 146.10 17.90 o -11 5 1 703.42 715.96 36.07 o -9 5 1 122.03 132.60 11.41 o -7 5 1 300.46 297.76 12.77 o -5 5 1 2548.25 2553.75 65.94 o -3 5 1 1170.03 1105.11 27.55 o -1 5 1 1123.10 1080.61 26.15 o 1 5 1 1344.08 1478.61 38.47 o 3 5 1 8.62 46.38 4.41 o 5 5 1 627.64 649.47 18.56 o 7 5 1 1173.69 1182.38 31.00 o 9 5 1 133.51 146.95 12.00 o 11 5 1 218.61 211.82 18.72 o 13 5 1 263.17 275.36 37.48 o -12 6 1 64.21 58.06 12.10 o -10 6 1 482.42 457.66 22.25 o -8 6 1 946.95 891.88 28.60 o -6 6 1 461.44 494.97 17.89 o -4 6 1 108.33 78.76 6.36 o -2 6 1 582.60 500.45 14.58 o 0 6 1 2107.64 2303.91 52.28 o 2 6 1 467.93 444.00 13.40 o 4 6 1 510.13 487.23 13.49 o 6 6 1 376.29 379.72 13.23 o 8 6 1 92.85 113.93 16.86 o 10 6 1 476.52 467.83 28.68 o 12 6 1 102.85 99.07 15.06 o -11 7 1 107.19 106.35 11.89 o -9 7 1 78.36 71.33 7.87 o -7 7 1 698.66 654.70 23.01 o -5 7 1 84.48 86.99 7.51 o -3 7 1 100.20 106.42 7.73 o -1 7 1 2488.63 2486.07 62.57 o 1 7 1 756.86 796.69 35.89 o 3 7 1 122.28 108.59 8.26 o 5 7 1 415.52 415.06 16.01 o 7 7 1 977.01 959.62 48.03 o 9 7 1 414.26 402.61 26.54 o 11 7 1 51.62 49.51 13.42 o -10 8 1 116.34 139.71 13.83 o -8 8 1 237.76 232.01 12.57 o -6 8 1 780.13 672.95 23.88 o -4 8 1 420.82 428.89 16.79 o -2 8 1 25.40 60.35 6.30 o 0 8 1 1880.99 1792.71 51.96 o 2 8 1 432.75 426.25 15.69 o 4 8 1 20.51 21.87 4.51 o 6 8 1 401.25 380.55 16.11 o 8 8 1 260.36 250.85 16.36 o 10 8 1 100.25 122.58 17.22 o -9 9 1 127.24 111.60 12.97 o -7 9 1 217.41 196.98 11.79 o -5 9 1 37.89 45.93 6.57 o -3 9 1 492.96 510.80 19.62 o -1 9 1 552.17 552.87 30.24 o 1 9 1 5.79 26.09 8.78 o 3 9 1 761.76 761.18 29.17 o 5 9 1 589.92 562.75 22.35 o 7 9 1 44.23 52.55 8.83 o 9 9 1 25.08 34.35 19.36 o -8 10 1 10.27 14.92 5.80 o -6 10 1 239.35 224.48 15.91 o -4 10 1 492.70 475.62 19.64 o -2 10 1 4.13 12.97 4.75 o 0 10 1 277.63 291.33 20.26 o 2 10 1 286.90 294.48 20.41 o 4 10 1 122.88 133.66 15.92 o 6 10 1 166.26 186.37 13.85 o 8 10 1 149.73 184.34 19.10 o -7 11 1 24.21 31.63 7.98 o -5 11 1 133.10 139.01 13.81 o -3 11 1 280.07 293.69 17.55 o -1 11 1 50.26 48.75 10.16 o 1 11 1 14.75 20.62 7.34 o 3 11 1 234.17 264.27 20.67 o 5 11 1 118.50 139.77 23.37 o 7 11 1 48.51 50.89 12.60 o -4 12 1 62.80 74.12 13.39 o -2 12 1 189.15 204.28 20.69 o 0 12 1 33.66 41.67 10.93 o 2 12 1 62.40 68.15 12.35 o 4 12 1 238.78 266.24 29.73 o -12 0 2 69.10 72.66 16.94 o -10 0 2 108.46 116.27 13.98 o -8 0 2 265.48 254.40 22.09 o -6 0 2 356.63 305.72 15.52 o -4 0 2 259.83 276.62 13.16 o -2 0 2 12073.62 13344.72 455.06 o 2 0 2 3639.08 4449.60 233.42 o 4 0 2 3336.00 4112.87 144.96 o 6 0 2 699.34 690.67 30.63 o 8 0 2 2626.78 2672.60 100.12 o 10 0 2 250.70 244.70 17.63 o 12 0 2 5.57 9.84 5.76 o 14 0 2 129.67 136.91 16.50 o -13 1 2 109.01 120.91 22.84 o -11 1 2 389.44 398.25 16.52 o -9 1 2 242.67 259.96 18.18 o -7 1 2 2741.47 2778.18 63.55 o -5 1 2 57.52 43.84 5.97 o -3 1 2 226.96 218.14 7.26 o -1 1 2 34746.25 36503.06 1182.03 o 1 1 2 343.66 339.25 19.00 o 3 1 2 204.99 198.81 7.39 o 5 1 2 2765.34 2843.22 64.01 o 7 1 2 461.77 440.86 24.11 o 9 1 2 345.17 336.21 14.43 o 11 1 2 705.56 676.80 28.08 o 13 1 2 41.12 42.57 7.17 o -14 2 2 48.08 81.92 21.99 o -12 2 2 147.50 185.46 18.77 o -10 2 2 25.11 55.89 11.15 o -8 2 2 127.03 117.64 7.35 o -6 2 2 305.70 242.40 10.09 o -4 2 2 1554.71 1312.35 40.22 o -2 2 2 172.90 198.96 15.00 o 0 2 2 41.96 167.15 8.80 o 2 2 2 322.56 252.92 8.22 o 4 2 2 830.51 801.76 59.08 o 6 2 2 641.29 656.62 26.54 o 8 2 2 17.81 154.56 12.24 o 10 2 2 234.51 248.49 17.45 o 12 2 2 266.12 265.12 14.10 o 14 2 2 43.04 50.52 10.14 o -13 3 2 166.04 181.90 23.63 o -11 3 2 740.92 800.82 33.62 o -9 3 2 227.23 226.06 13.10 o -7 3 2 52.46 69.65 12.43 o -5 3 2 2235.91 2309.35 69.27 o -3 3 2 1657.39 1487.42 40.36 o -1 3 2 297.08 312.42 14.76 o 3 3 2 3795.16 3794.80 92.75 o 5 3 2 642.54 625.58 16.88 o 7 3 2 1422.29 1310.44 44.93 o 9 3 2 637.56 632.62 40.70 o 11 3 2 326.23 366.51 20.07 o 13 3 2 486.86 454.05 25.08 o -12 4 2 234.10 230.50 15.08 o -10 4 2 2.64 5.41 4.06 o -8 4 2 122.31 112.91 13.88 o -6 4 2 335.90 265.83 14.86 o -4 4 2 543.08 474.74 31.42 o -2 4 2 2333.00 2148.23 55.04 o 0 4 2 11.75 18.75 2.10 o 2 4 2 83.67 149.90 9.22 o 4 4 2 3542.10 3392.51 76.50 o 6 4 2 105.09 107.38 7.54 o 8 4 2 727.90 761.37 43.99 o 10 4 2 385.92 368.54 20.01 o 12 4 2 470.26 468.00 39.20 o -13 5 2 16.73 22.84 8.84 o -11 5 2 244.38 239.64 15.36 o -9 5 2 1271.49 1197.96 42.59 o -7 5 2 46.70 41.56 6.51 o -5 5 2 636.51 588.09 21.29 o -3 5 2 2562.19 2465.73 63.60 o -1 5 2 34.86 55.51 5.73 o 1 5 2 1608.06 1479.59 55.40 o 3 5 2 1748.13 1838.80 48.20 o 5 5 2 104.03 93.20 5.79 o 7 5 2 2410.34 2405.94 98.83 o 9 5 2 577.48 566.87 25.74 o 11 5 2 22.37 4.86 5.53 o 13 5 2 364.38 348.29 41.22 o -12 6 2 105.45 80.10 11.47 o -10 6 2 41.27 50.86 8.39 o -8 6 2 123.50 147.93 12.28 o -6 6 2 237.04 223.84 12.59 o -4 6 2 5.11 26.57 4.00 o -2 6 2 437.60 436.84 17.40 o 0 6 2 574.30 496.49 16.24 o 2 6 2 379.76 352.47 11.51 o 4 6 2 198.22 236.90 15.90 o 6 6 2 3.92 13.35 3.68 o 8 6 2 440.38 386.52 19.87 o 10 6 2 382.22 387.31 26.41 o 12 6 2 20.36 22.44 9.33 o -11 7 2 12.87 13.18 7.39 o -9 7 2 981.90 889.96 35.32 o -7 7 2 620.61 533.99 20.19 o -5 7 2 42.89 48.78 5.96 o -3 7 2 888.82 885.61 31.47 o -1 7 2 1464.18 1527.32 48.34 o 1 7 2 1127.40 1120.31 31.64 o 3 7 2 64.20 62.13 5.11 o 5 7 2 263.34 248.46 10.31 o 7 7 2 875.20 874.69 29.28 o 9 7 2 265.96 256.47 30.98 o 11 7 2 10.82 8.23 8.27 o -10 8 2 94.78 102.93 12.21 o -8 8 2 52.78 41.39 6.52 o -6 8 2 209.06 192.59 11.44 o -4 8 2 156.74 173.72 11.34 o -2 8 2 10.02 14.57 4.41 o 0 8 2 49.16 83.06 11.11 o 2 8 2 932.81 881.38 26.89 o 4 8 2 83.10 93.98 7.39 o 6 8 2 14.68 35.91 6.80 o 8 8 2 661.99 645.15 35.80 o 10 8 2 60.40 75.00 14.09 o -9 9 2 66.08 50.24 7.57 o -7 9 2 309.45 303.66 15.49 o -5 9 2 129.28 148.66 10.81 o -3 9 2 286.90 283.59 13.71 o -1 9 2 580.47 640.76 26.08 o 1 9 2 406.63 477.36 30.47 o 3 9 2 125.76 144.93 10.92 o 5 9 2 461.21 479.90 21.64 o 7 9 2 70.09 73.59 11.93 o 9 9 2 192.71 229.57 22.63 o -8 10 2 12.68 12.23 5.61 o -6 10 2 183.75 226.37 13.96 o -4 10 2 405.05 429.90 18.70 o -2 10 2 62.93 89.84 10.16 o 0 10 2 8.67 11.75 5.15 o 2 10 2 272.36 275.13 23.93 o 4 10 2 297.37 324.88 23.83 o 6 10 2 65.21 96.51 13.87 o 8 10 2 20.14 36.17 16.08 o -5 11 2 48.25 66.92 8.92 o -3 11 2 179.11 195.16 15.67 o -1 11 2 154.69 196.31 14.81 o 1 11 2 94.70 156.64 17.86 o 3 11 2 84.82 100.97 14.58 o 5 11 2 273.22 273.46 31.44 o -2 12 2 65.08 62.99 12.06 o 0 12 2 43.52 71.63 17.99 o 2 12 2 44.41 62.08 12.32 o -12 0 3 1.76 10.03 5.59 o -10 0 3 881.41 927.16 64.13 o -8 0 3 1042.13 998.62 41.88 o -6 0 3 55.02 54.79 5.97 o -4 0 3 722.70 701.91 27.99 o -2 0 3 5475.72 5397.37 249.30 o 2 0 3 7159.93 7524.63 392.26 o 4 0 3 3804.84 3957.57 140.87 o 6 0 3 421.32 428.13 22.09 o 8 0 3 3626.51 3531.84 130.80 o 10 0 3 162.39 176.33 14.91 o 12 0 3 53.48 58.34 11.43 o 14 0 3 515.98 497.68 40.11 o -13 1 3 129.71 158.74 17.42 o -11 1 3 50.79 45.71 9.20 o -9 1 3 536.21 543.16 19.62 o -7 1 3 1731.23 1771.35 47.38 o -5 1 3 487.16 488.42 36.32 o -3 1 3 1196.59 1087.17 38.74 o 1 1 3 6891.08 7531.85 261.46 o 3 1 3 66.92 64.01 4.17 o 5 1 3 86.90 75.23 6.15 o 7 1 3 2897.26 2793.53 73.98 o 9 1 3 1654.67 1589.15 46.51 o 11 1 3 312.09 317.61 15.25 o 13 1 3 176.98 160.53 12.45 o -14 2 3 150.96 174.60 30.33 o -12 2 3 199.38 252.50 19.73 o -10 2 3 650.19 618.00 31.24 o -8 2 3 114.69 114.62 10.47 o -6 2 3 726.99 737.28 37.98 o -4 2 3 3018.04 3086.02 78.41 o -2 2 3 1817.72 1660.32 78.83 o 0 2 3 465.81 509.16 33.08 o 2 2 3 3074.95 3370.99 82.30 o 4 2 3 4173.73 4181.76 105.01 o 6 2 3 653.07 560.23 22.67 o 8 2 3 898.92 885.43 34.09 o 10 2 3 381.41 343.86 15.80 o 12 2 3 588.83 575.29 23.16 o -13 3 3 98.73 112.33 15.84 o -11 3 3 70.32 82.16 9.67 o -9 3 3 377.74 368.99 18.01 o -7 3 3 378.23 355.14 16.41 o -5 3 3 394.26 340.64 43.67 o -3 3 3 3501.55 3620.10 89.99 o -1 3 3 906.21 826.50 26.62 o 1 3 3 1747.77 1685.92 43.15 o 3 3 3 4537.96 4863.70 117.76 o 5 3 3 2197.64 2253.12 59.90 o 7 3 3 404.97 405.37 34.50 o 9 3 3 362.77 386.37 35.32 o 11 3 3 405.90 385.28 21.12 o 13 3 3 258.66 259.50 18.56 o -12 4 3 488.66 519.37 25.00 o -10 4 3 244.55 202.36 13.19 o -8 4 3 18.77 18.58 5.02 o -6 4 3 1667.66 1620.25 55.08 o -4 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