#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/58/2225880.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_2225880_Fobs loop_ _publ_author_name 'Pavlov\'a, Anna' '\catena-Poly[[[diaqua(di-2-pyridylamine-\k^2^N,N')nickel(II)]-\m-fumarato-\k^2^O^1^:O^4^] tetrahydrate] ; _journal_coeditor_code HG2662 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m501 _journal_page_last m502 _journal_volume 66 _journal_year 2010 _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 96.138 _cell_angle_gamma 90.000 _cell_length_a 12.1421 _cell_length_b 12.4034 _cell_length_c 12.8701 _exptl_crystal_F_000 935.81 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hg2662Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ap195 in P 21/c Ni(dpya)(fum).5H2O gaussian corr.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.10 _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 4018.16 4354.22 122.75 o 3 0 0 13915.50 15126.04 179.38 o 4 0 0 1703.75 1767.21 71.71 o 5 0 0 1371.71 1357.56 49.73 o 6 0 0 111.72 168.89 40.03 o 7 0 0 11.29 -4.25 35.62 o 8 0 0 4338.07 4315.47 60.64 o 9 0 0 88.48 80.24 40.67 o 10 0 0 8318.58 7691.20 274.82 o 11 0 0 2.19 -5.65 38.75 o 12 0 0 1311.55 1401.16 55.94 o 13 0 0 303.47 231.17 50.41 o 14 0 0 756.98 765.98 75.76 o 1 1 0 11409.40 9658.35 2526.46 o 2 1 0 1724.97 1825.55 64.66 o 3 1 0 2395.60 2420.56 54.71 o 4 1 0 312.15 388.27 31.40 o 5 1 0 5.91 18.11 31.44 o 6 1 0 1245.65 1311.22 35.41 o 7 1 0 25.52 25.98 23.18 o 8 1 0 39.28 53.47 23.94 o 9 1 0 1207.15 1224.73 37.07 o 10 1 0 146.96 126.96 28.63 o 11 1 0 84.28 74.72 25.92 o 12 1 0 636.44 655.81 40.06 o 13 1 0 82.32 95.82 32.49 o 14 1 0 148.07 108.77 39.75 o 0 2 0 34.00 51.34 63.59 o 1 2 0 840.41 753.70 62.74 o 2 2 0 423.51 340.89 45.80 o 3 2 0 632.89 851.43 46.48 o 4 2 0 17.95 52.59 30.96 o 5 2 0 7.33 13.48 28.17 o 6 2 0 236.62 234.99 26.59 o 7 2 0 177.84 147.87 25.85 o 8 2 0 252.03 242.20 27.01 o 9 2 0 720.48 747.98 30.20 o 10 2 0 349.51 367.47 26.14 o 11 2 0 21.61 23.14 27.50 o 12 2 0 782.03 835.37 38.24 o 13 2 0 126.62 134.01 34.94 o 14 2 0 2.41 -18.05 52.18 o 1 3 0 866.91 894.07 54.15 o 2 3 0 9583.03 10020.30 163.83 o 3 3 0 8626.51 7764.41 88.17 o 4 3 0 93.38 178.83 30.58 o 5 3 0 7052.79 7252.08 64.05 o 6 3 0 644.38 637.33 30.27 o 7 3 0 1108.73 1049.16 31.45 o 8 3 0 1281.60 1302.56 32.15 o 9 3 0 2308.40 2371.20 46.70 o 10 3 0 219.83 220.47 28.82 o 11 3 0 3849.09 3831.54 66.98 o 12 3 0 15.41 16.37 34.57 o 13 3 0 2531.35 2579.78 60.83 o 14 3 0 0.98 4.42 36.54 o 0 4 0 17470.92 16971.19 238.31 o 1 4 0 356.14 343.71 31.17 o 2 4 0 2379.38 2293.82 74.58 o 3 4 0 1220.05 1267.99 42.11 o 4 4 0 14137.67 14455.29 144.54 o 5 4 0 1850.44 1796.31 38.05 o 6 4 0 4165.64 3899.06 60.31 o 7 4 0 142.23 129.35 29.56 o 8 4 0 1392.97 1316.96 36.17 o 9 4 0 50.02 41.09 28.28 o 10 4 0 1934.54 1925.19 38.68 o 11 4 0 1.27 -13.27 34.73 o 12 4 0 2246.65 2393.55 42.27 o 13 4 0 34.44 38.67 38.63 o 1 5 0 2198.42 2249.67 40.76 o 2 5 0 1578.49 1659.77 60.79 o 3 5 0 887.84 970.94 33.02 o 4 5 0 179.61 240.17 29.31 o 5 5 0 1092.55 1118.43 33.54 o 6 5 0 13.48 26.32 26.31 o 7 5 0 33.90 46.24 27.37 o 8 5 0 1134.75 1199.17 40.08 o 9 5 0 191.56 157.51 26.53 o 10 5 0 0.11 12.79 27.61 o 11 5 0 37.32 18.39 32.08 o 12 5 0 12.03 -9.64 32.22 o 13 5 0 44.04 41.08 39.48 o 0 6 0 8570.63 8402.41 189.94 o 1 6 0 646.80 652.81 30.80 o 2 6 0 10463.08 10529.93 186.01 o 3 6 0 1.19 6.56 27.33 o 4 6 0 73.50 56.03 28.58 o 5 6 0 32.91 26.96 26.83 o 6 6 0 625.85 642.83 30.25 o 7 6 0 304.42 284.09 28.57 o 8 6 0 140.79 155.82 28.75 o 9 6 0 501.01 465.03 30.45 o 10 6 0 2123.87 2179.28 40.40 o 11 6 0 498.00 470.99 37.00 o 12 6 0 1362.43 1441.99 40.57 o 13 6 0 171.02 93.84 47.44 o 1 7 0 9899.81 9575.76 123.49 o 2 7 0 33.67 29.36 24.62 o 3 7 0 4973.25 4565.62 61.98 o 4 7 0 921.23 948.05 29.84 o 5 7 0 683.45 667.27 30.61 o 6 7 0 44.95 80.22 28.87 o 7 7 0 451.85 457.56 29.19 o 8 7 0 192.30 223.07 31.71 o 9 7 0 2221.70 2338.66 40.94 o 10 7 0 113.78 89.36 35.62 o 11 7 0 3246.62 3343.82 77.38 o 12 7 0 30.61 21.68 36.94 o 0 8 0 141.79 177.05 45.46 o 1 8 0 261.71 305.59 25.23 o 2 8 0 391.66 341.51 24.01 o 3 8 0 84.47 95.31 24.47 o 4 8 0 60.15 88.19 30.16 o 5 8 0 3.78 9.39 28.73 o 6 8 0 84.06 92.30 28.93 o 7 8 0 473.04 478.08 31.01 o 8 8 0 546.05 517.50 31.08 o 9 8 0 8.29 14.12 34.82 o 10 8 0 69.40 58.51 35.20 o 11 8 0 129.72 72.15 45.57 o 12 8 0 132.61 100.09 43.23 o 1 9 0 1555.33 1651.00 44.01 o 2 9 0 0.14 9.09 27.87 o 3 9 0 1903.68 1917.31 36.91 o 4 9 0 380.33 399.10 24.56 o 5 9 0 241.93 270.57 26.44 o 6 9 0 91.61 81.14 31.35 o 7 9 0 538.36 532.98 29.24 o 8 9 0 290.65 217.67 39.63 o 9 9 0 1108.70 1160.72 40.71 o 10 9 0 34.20 -13.13 38.93 o 11 9 0 611.83 512.66 44.62 o 0 10 0 4752.85 4646.83 78.40 o 1 10 0 26.63 37.17 29.90 o 2 10 0 5087.23 5166.66 78.44 o 3 10 0 287.18 316.52 26.84 o 4 10 0 98.94 134.15 21.84 o 5 10 0 146.89 140.00 26.74 o 6 10 0 1175.40 1266.96 31.42 o 7 10 0 8.38 21.21 38.75 o 8 10 0 2338.10 2415.17 43.33 o 9 10 0 35.16 54.93 35.55 o 10 10 0 1284.16 1281.91 51.99 o 1 11 0 439.16 457.94 29.71 o 2 11 0 0.03 -6.53 29.21 o 3 11 0 911.44 915.48 28.36 o 4 11 0 0.57 10.81 24.74 o 5 11 0 820.18 852.88 38.48 o 6 11 0 0.09 -18.75 29.26 o 7 11 0 720.96 732.06 31.77 o 8 11 0 40.73 51.54 33.48 o 9 11 0 250.82 268.02 48.37 o 0 12 0 3041.15 3268.11 207.54 o 1 12 0 3.20 11.84 39.69 o 2 12 0 304.32 276.02 37.42 o 3 12 0 194.14 183.41 36.77 o 4 12 0 70.49 82.99 39.78 o 5 12 0 1.16 -9.88 29.31 o 6 12 0 33.51 41.61 29.62 o 7 12 0 10.54 40.99 39.17 o 8 12 0 96.74 145.92 37.65 o 1 13 0 1979.68 1977.49 60.24 o 2 13 0 1.60 -10.57 40.13 o 3 13 0 2116.51 2080.39 53.01 o 4 13 0 111.14 63.34 33.79 o 5 13 0 613.84 608.78 40.34 o 6 13 0 25.15 45.33 40.75 o 0 14 0 1648.86 1738.67 72.69 o 1 14 0 6.59 5.28 44.26 o 2 14 0 876.34 912.70 52.93 o 3 14 0 0.36 3.80 44.25 o 4 14 0 446.88 505.73 42.76 o -14 1 1 436.87 389.19 47.69 o -13 1 1 441.74 373.57 36.47 o -12 1 1 305.07 286.62 33.25 o -11 1 1 303.16 274.63 27.20 o -10 1 1 808.58 822.60 29.98 o -9 1 1 1997.72 2015.02 38.15 o -8 1 1 3661.12 3624.38 41.92 o -7 1 1 668.59 720.41 27.14 o -6 1 1 1854.43 1758.64 37.44 o -5 1 1 256.73 360.88 29.14 o -4 1 1 58.77 110.34 35.96 o -3 1 1 9830.93 10805.40 90.25 o -2 1 1 668.26 641.00 55.23 o -1 1 1 12069.56 12326.58 2006.26 o 0 1 1 7281.95 5650.50 1778.36 o 1 1 1 24890.53 25546.56 6875.57 o 2 1 1 350.37 602.27 56.49 o 3 1 1 915.48 780.54 49.32 o 4 1 1 16.67 5.48 29.14 o 5 1 1 612.34 664.04 38.94 o 6 1 1 873.47 957.41 31.89 o 7 1 1 2599.91 2542.74 50.62 o 8 1 1 279.07 270.91 27.39 o 9 1 1 4278.75 4310.83 45.87 o 10 1 1 137.42 139.84 24.93 o 11 1 1 2540.90 2601.15 94.87 o 12 1 1 804.23 791.98 37.90 o 13 1 1 427.50 426.48 34.42 o 14 1 1 34.94 -7.05 39.46 o -14 2 1 1248.42 1303.76 70.13 o -13 2 1 332.73 296.30 33.58 o -12 2 1 3265.79 3436.85 44.45 o -11 2 1 352.87 364.74 29.49 o -10 2 1 900.38 905.57 31.89 o -9 2 1 1730.85 1717.11 34.67 o -8 2 1 1623.70 1666.45 33.39 o -7 2 1 5.89 2.01 30.18 o -6 2 1 5876.50 5490.31 141.65 o -5 2 1 5089.39 5210.87 54.33 o -4 2 1 23910.95 23724.48 110.11 o -3 2 1 2238.57 2779.99 54.24 o -2 2 1 38262.30 40336.34 562.07 o -1 2 1 1312.37 1331.36 56.52 o 0 2 1 3294.57 3623.82 76.31 o 1 2 1 1107.36 1281.56 58.05 o 2 2 1 2774.17 3187.74 75.30 o 3 2 1 2498.81 2941.11 57.33 o 4 2 1 129.27 179.31 31.88 o 5 2 1 1444.70 1476.47 40.63 o 6 2 1 5594.01 5341.50 96.19 o 7 2 1 194.83 149.78 25.82 o 8 2 1 10555.88 10120.40 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2 6 1 3019.90 2673.90 40.82 o 3 6 1 2282.03 2399.37 38.04 o 4 6 1 1951.81 1922.17 43.70 o 5 6 1 743.92 722.68 29.72 o 6 6 1 989.33 980.59 37.28 o 7 6 1 85.28 121.13 31.73 o 8 6 1 1339.69 1281.46 35.54 o 9 6 1 0.32 -1.24 30.36 o 10 6 1 177.78 202.38 38.56 o 11 6 1 100.88 71.03 38.74 o 12 6 1 892.36 944.81 39.57 o -12 7 1 86.56 81.10 46.67 o -11 7 1 89.20 99.26 30.71 o -10 7 1 16.63 -5.83 34.77 o -9 7 1 706.01 738.39 33.73 o -8 7 1 10.83 11.85 25.82 o -7 7 1 8.79 -4.92 31.41 o -6 7 1 1144.06 1164.21 35.49 o -5 7 1 188.91 170.16 28.61 o -4 7 1 4.21 14.17 24.59 o -3 7 1 857.05 840.30 31.81 o -2 7 1 394.95 400.27 25.64 o -1 7 1 2401.79 2475.21 33.52 o 0 7 1 481.45 519.57 26.41 o 1 7 1 821.08 740.98 29.08 o 2 7 1 554.58 581.05 28.12 o 3 7 1 1198.30 1219.85 29.70 o 4 7 1 148.01 153.21 22.10 o 5 7 1 339.15 327.18 34.48 o 6 7 1 73.79 70.93 29.49 o 7 7 1 345.91 348.46 30.77 o 8 7 1 105.75 113.97 28.38 o 9 7 1 522.20 542.07 33.45 o 10 7 1 56.84 45.68 34.96 o 11 7 1 178.27 155.05 35.99 o 12 7 1 80.54 54.83 42.81 o -12 8 1 793.39 713.83 50.13 o -11 8 1 553.01 581.46 36.01 o -10 8 1 2035.74 2012.49 45.77 o -9 8 1 498.24 499.25 40.60 o -8 8 1 48.94 14.41 28.34 o -7 8 1 1897.04 1961.53 36.82 o -6 8 1 1045.59 1015.87 30.95 o -5 8 1 431.82 398.64 29.42 o -4 8 1 3491.67 3609.55 114.25 o -3 8 1 4765.43 4956.01 67.66 o -2 8 1 3618.29 3527.39 53.60 o -1 8 1 712.83 667.25 31.33 o 0 8 1 7960.99 7615.10 118.25 o 1 8 1 2983.52 2914.62 52.28 o 2 8 1 151.39 111.14 22.29 o 3 8 1 606.10 571.61 26.20 o 4 8 1 162.12 216.91 26.54 o 5 8 1 4.66 -9.86 23.84 o 6 8 1 1450.73 1453.99 36.46 o 7 8 1 20.01 13.35 30.99 o 8 8 1 1626.76 1634.01 39.19 o 9 8 1 28.48 3.53 35.47 o 10 8 1 2390.25 2546.74 67.43 o 11 8 1 84.60 101.41 37.14 o -11 9 1 346.98 294.53 53.60 o -10 9 1 136.68 153.91 33.29 o -9 9 1 1022.63 985.95 42.23 o -8 9 1 382.90 322.48 37.15 o -7 9 1 1493.21 1605.01 43.53 o -6 9 1 134.46 154.12 29.07 o -5 9 1 590.70 612.37 34.13 o -4 9 1 446.98 437.37 26.34 o -3 9 1 1584.59 1624.48 29.68 o -2 9 1 3981.90 4096.21 65.71 o -1 9 1 4394.81 4511.75 49.81 o 0 9 1 3166.51 3157.37 57.80 o 1 9 1 3093.64 3185.20 49.24 o 2 9 1 60.83 79.45 30.38 o 3 9 1 1526.39 1590.80 39.15 o 4 9 1 136.89 143.76 25.97 o 5 9 1 1071.47 1108.83 29.92 o 6 9 1 8.12 4.26 24.62 o 7 9 1 289.59 333.49 32.78 o 8 9 1 184.04 161.50 39.24 o 9 9 1 2447.55 2550.30 49.19 o 10 9 1 76.55 67.80 35.92 o 11 9 1 1815.05 1817.17 59.96 o -10 10 1 7.61 3.84 39.54 o -9 10 1 11.95 15.59 43.23 o -8 10 1 59.19 66.91 30.45 o -7 10 1 308.52 250.28 36.30 o -6 10 1 377.67 357.21 36.27 o -5 10 1 179.04 160.17 27.49 o -4 10 1 311.96 309.78 25.10 o -3 10 1 9.63 8.89 23.94 o -2 10 1 2136.14 2253.60 48.43 o -1 10 1 1462.88 1472.85 40.45 o 0 10 1 567.61 579.42 35.70 o 1 10 1 281.60 296.56 33.99 o 2 10 1 1.18 -5.34 27.12 o 3 10 1 125.91 144.16 25.82 o 4 10 1 228.76 173.63 27.50 o 5 10 1 20.34 14.87 26.36 o 6 10 1 66.92 81.71 29.32 o 7 10 1 24.69 16.15 29.03 o 8 10 1 58.35 32.69 35.91 o 9 10 1 0.85 -44.14 38.60 o 10 10 1 18.09 -1.77 45.96 o -9 11 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