#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181257 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233501.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_2233501_Fobs loop_ _publ_author_name 'Jing, Xue-Min' 'Gong, Shu-zhe' 'Xiao, Li-Wei' _publ_section_title ; Poly[aqua[\m~3~-4-carboxy-2-(pyridin-4-yl)-1H-imidazole-5-carboxylato-\k^5^N^1^,O^5^:N^3^,O^4^:N^2^]nickel(II)] ; _journal_coeditor_code HP2024 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m187 _journal_volume 68 _journal_year 2012 _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 109.040 _cell_angle_gamma 90.000 _cell_length_a 7.5117 _cell_length_b 11.4000 _cell_length_c 12.8960 _exptl_crystal_F_000 623.84 _reflns_d_resolution_high 0.7713 _cod_data_source_file hp2024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.91 _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 1700.90 1705.84 33.24 o 3 0 0 2123.05 1822.05 41.26 o 4 0 0 107.38 149.31 16.86 o 5 0 0 7120.14 6954.46 184.94 o 6 0 0 2028.39 1889.43 93.46 o 7 0 0 333.85 241.15 48.63 o 8 0 0 428.88 534.87 126.65 o 9 0 0 146.88 167.36 67.97 o 1 1 0 17444.50 17085.72 215.33 o 2 1 0 2520.79 2458.16 30.20 o 3 1 0 862.55 902.27 20.17 o 4 1 0 9382.62 8933.13 145.63 o 5 1 0 6686.20 6505.45 123.28 o 6 1 0 1066.08 1024.51 40.94 o 7 1 0 1328.78 1375.11 85.94 o 8 1 0 1083.52 989.54 72.22 o 9 1 0 6.64 12.12 26.19 o 0 2 0 9057.06 9461.66 133.45 o 1 2 0 16878.97 17934.92 242.25 o 2 2 0 36.42 16.29 5.26 o 3 2 0 9971.33 9916.88 151.23 o 4 2 0 263.41 262.66 29.73 o 5 2 0 3158.28 2953.16 64.76 o 6 2 0 2494.55 2309.13 73.26 o 7 2 0 498.31 421.93 38.63 o 8 2 0 451.76 445.36 48.29 o 9 2 0 910.77 927.41 82.63 o 1 3 0 28195.29 29583.12 442.83 o 2 3 0 26511.44 27026.54 466.30 o 3 3 0 713.44 856.85 32.01 o 4 3 0 5462.90 5324.22 114.63 o 5 3 0 107.58 137.85 17.57 o 6 3 0 221.90 248.43 26.28 o 7 3 0 2901.08 2630.19 93.94 o 8 3 0 78.82 125.15 30.84 o 9 3 0 113.12 133.90 52.88 o 0 4 0 27.37 27.90 5.05 o 1 4 0 1627.23 1743.91 25.03 o 2 4 0 15864.01 16426.21 271.17 o 3 4 0 8562.67 8518.17 137.04 o 4 4 0 153.42 240.71 27.52 o 5 4 0 1198.29 1168.28 41.06 o 6 4 0 5192.15 4775.26 115.88 o 7 4 0 228.72 233.67 30.18 o 8 4 0 862.68 941.13 83.04 o 1 5 0 2288.69 2171.37 37.52 o 2 5 0 9575.20 9484.25 130.35 o 3 5 0 1208.00 1311.07 29.80 o 4 5 0 779.70 821.72 35.59 o 5 5 0 865.13 857.35 45.39 o 6 5 0 33.36 57.07 21.13 o 7 5 0 1780.90 1673.93 72.01 o 8 5 0 383.53 413.69 47.03 o 0 6 0 6396.57 6060.20 83.17 o 1 6 0 35.13 17.59 6.31 o 2 6 0 2817.22 2825.01 40.19 o 3 6 0 7258.72 7144.81 127.39 o 4 6 0 164.82 214.97 19.83 o 5 6 0 1409.24 1366.72 47.74 o 6 6 0 536.91 577.09 44.78 o 7 6 0 2.40 -3.86 19.05 o 8 6 0 151.95 233.25 60.37 o 1 7 0 3645.17 3583.08 59.11 o 2 7 0 394.53 374.73 16.82 o 3 7 0 544.54 614.16 24.97 o 4 7 0 2116.96 2218.41 66.73 o 5 7 0 3489.69 3140.52 85.04 o 6 7 0 386.72 406.51 36.44 o 7 7 0 322.01 319.97 42.72 o 8 7 0 56.53 103.36 45.12 o 0 8 0 3909.94 3623.31 110.61 o 1 8 0 211.22 250.72 16.82 o 2 8 0 6.70 20.85 10.00 o 3 8 0 666.41 724.47 26.48 o 4 8 0 1666.87 1548.36 54.37 o 5 8 0 3.13 4.57 13.55 o 6 8 0 518.29 581.91 59.10 o 7 8 0 2.54 61.14 44.91 o 1 9 0 251.43 262.12 16.07 o 2 9 0 215.19 265.85 23.52 o 3 9 0 511.87 546.39 33.66 o 4 9 0 2819.33 2575.97 66.65 o 5 9 0 283.51 353.79 34.83 o 6 9 0 60.36 27.37 22.00 o 7 9 0 49.11 139.13 48.13 o 0 10 0 3.91 -2.32 12.84 o 1 10 0 610.45 624.17 31.22 o 2 10 0 695.31 731.71 34.69 o 3 10 0 1295.34 1243.63 49.56 o 4 10 0 67.26 81.89 21.08 o 5 10 0 157.12 196.03 31.05 o 6 10 0 4.96 47.60 33.00 o 1 11 0 227.01 275.53 21.13 o 2 11 0 22.36 31.99 13.83 o 3 11 0 160.88 196.07 25.17 o 4 11 0 93.61 88.44 24.26 o 5 11 0 155.03 121.78 26.89 o 6 11 0 40.48 111.38 29.84 o 0 12 0 40.52 65.01 31.88 o 1 12 0 332.17 329.21 28.02 o 2 12 0 501.46 521.96 36.55 o 3 12 0 42.78 38.51 22.11 o 4 12 0 39.59 54.73 24.59 o 5 12 0 31.27 18.61 23.70 o 1 13 0 128.88 150.84 28.44 o 2 13 0 228.88 182.79 26.60 o 3 13 0 4.29 19.93 19.45 o 4 13 0 0.34 13.21 23.90 o 0 14 0 0.04 -10.87 33.82 o 1 14 0 36.98 18.36 21.62 o 2 14 0 31.71 80.21 26.09 o -9 1 1 8.17 35.57 33.75 o -8 1 1 96.93 167.70 31.60 o -7 1 1 5.67 12.80 19.25 o -6 1 1 408.34 425.32 36.70 o -5 1 1 15.48 21.54 11.15 o -4 1 1 504.41 616.10 23.32 o -3 1 1 592.14 636.78 16.88 o -2 1 1 87.61 96.04 8.90 o -1 1 1 5689.96 5718.14 55.60 o 1 1 1 4729.40 5227.10 48.88 o 2 1 1 222.36 248.90 9.31 o 3 1 1 87.98 102.23 9.03 o 4 1 1 830.79 945.97 31.76 o 5 1 1 158.32 206.56 18.85 o 6 1 1 317.86 327.53 30.74 o 7 1 1 176.09 190.57 27.64 o 8 1 1 18.79 77.77 58.35 o -9 2 1 42.68 114.75 35.69 o -8 2 1 330.65 417.78 47.14 o -7 2 1 328.31 282.59 30.11 o -6 2 1 927.14 952.14 46.22 o -5 2 1 72.13 108.29 25.24 o -4 2 1 18.20 34.80 13.51 o -3 2 1 2029.74 2043.03 32.81 o -2 2 1 3613.86 3757.05 51.41 o -1 2 1 7570.50 8268.81 83.33 o 0 2 1 33.76 63.20 4.57 o 1 2 1 1847.91 2157.53 21.04 o 2 2 1 2144.22 2269.52 46.51 o 3 2 1 78.11 110.62 11.18 o 4 2 1 0.07 12.15 8.43 o 5 2 1 20.40 24.65 14.37 o 6 2 1 17.36 52.08 20.82 o 7 2 1 105.48 109.54 37.40 o 8 2 1 14.33 12.15 24.36 o -9 3 1 6.10 23.27 29.75 o -8 3 1 66.93 162.84 35.01 o -7 3 1 343.34 355.60 33.94 o -6 3 1 133.27 144.56 22.66 o -5 3 1 371.30 353.83 21.73 o -4 3 1 279.32 316.38 19.49 o -3 3 1 3693.51 3865.90 58.12 o -2 3 1 6786.45 6876.35 92.36 o -1 3 1 969.25 1076.75 21.36 o 0 3 1 614.83 700.41 18.68 o 1 3 1 179.31 239.56 9.80 o 2 3 1 470.48 611.75 14.95 o 3 3 1 4179.04 4454.22 91.68 o 4 3 1 17.33 40.70 10.11 o 5 3 1 4.82 21.63 12.15 o 6 3 1 15.04 -6.34 13.97 o 7 3 1 215.84 316.14 57.24 o 8 3 1 1.83 11.55 28.65 o -9 4 1 198.73 263.87 52.74 o -8 4 1 166.78 215.34 35.92 o -7 4 1 329.60 460.49 57.61 o -6 4 1 20.37 30.15 21.15 o -5 4 1 1.29 -5.91 12.28 o -4 4 1 253.97 276.41 20.12 o -3 4 1 888.69 858.97 30.11 o -2 4 1 4.62 62.99 12.70 o -1 4 1 60.98 49.65 4.90 o 0 4 1 27.16 15.39 3.72 o 1 4 1 351.63 390.15 9.49 o 2 4 1 2130.40 2186.84 33.67 o 3 4 1 1022.34 972.13 27.95 o 4 4 1 135.07 132.05 20.66 o 5 4 1 1055.29 1078.30 40.46 o 6 4 1 1154.14 1171.02 65.87 o 7 4 1 18.84 0.22 18.87 o 8 4 1 144.85 181.24 37.72 o -8 5 1 390.16 366.26 43.59 o -7 5 1 967.22 882.07 55.62 o -6 5 1 68.27 124.44 29.80 o -5 5 1 5.19 1.37 12.44 o -4 5 1 44.18 46.58 18.71 o -3 5 1 1979.83 2084.99 39.67 o -2 5 1 10301.73 10930.31 150.66 o -1 5 1 35.60 24.91 4.35 o 0 5 1 1299.01 1253.37 15.15 o 1 5 1 1993.63 1852.08 26.62 o 2 5 1 707.53 906.43 34.92 o 3 5 1 591.52 643.39 21.97 o 4 5 1 538.97 598.01 29.59 o 5 5 1 170.25 247.51 35.64 o 6 5 1 50.33 78.32 22.67 o 7 5 1 138.49 198.88 31.75 o 8 5 1 1.36 71.77 34.81 o -8 6 1 109.94 110.73 33.27 o -7 6 1 68.40 109.53 28.41 o -6 6 1 442.47 489.07 36.71 o -5 6 1 400.98 434.09 30.06 o -4 6 1 3652.62 3659.63 86.21 o -3 6 1 2225.26 2169.36 40.47 o -2 6 1 60.68 38.91 8.04 o -1 6 1 2057.18 1960.96 27.94 o 0 6 1 1584.82 1479.51 18.70 o 1 6 1 1063.26 1079.42 20.74 o 2 6 1 848.99 921.62 23.44 o 3 6 1 3.33 12.67 9.91 o 4 6 1 1503.92 1582.91 57.78 o 5 6 1 1344.70 1396.08 53.58 o 6 6 1 320.03 328.07 31.96 o 7 6 1 0.59 33.30 23.85 o 8 6 1 114.60 169.12 47.62 o -8 7 1 101.57 100.66 34.19 o -7 7 1 206.61 221.83 37.82 o -6 7 1 144.42 168.61 27.31 o -5 7 1 803.51 890.13 48.33 o -4 7 1 8.70 3.40 10.92 o -3 7 1 584.81 665.83 25.75 o -2 7 1 157.57 159.85 11.02 o -1 7 1 1388.76 1395.55 26.31 o 0 7 1 688.68 692.45 12.66 o 1 7 1 2210.01 2064.58 39.26 o 2 7 1 315.02 358.90 16.11 o 3 7 1 882.17 982.77 31.96 o 4 7 1 4181.97 4079.00 95.36 o 5 7 1 250.68 332.31 49.20 o 6 7 1 434.36 559.76 64.05 o 7 7 1 162.70 153.51 33.45 o -7 8 1 20.88 43.79 44.82 o -6 8 1 1042.71 1119.23 58.48 o -5 8 1 74.73 68.02 31.15 o -4 8 1 442.39 540.27 27.19 o -3 8 1 686.52 699.80 23.47 o -2 8 1 10.27 22.24 10.20 o -1 8 1 3668.27 3661.16 63.21 o 0 8 1 3463.10 3334.71 41.97 o 1 8 1 309.76 379.37 23.23 o 2 8 1 188.79 191.17 32.09 o 3 8 1 362.45 408.47 26.17 o 4 8 1 69.29 95.77 15.37 o 5 8 1 2079.75 1803.71 108.21 o 6 8 1 156.57 188.59 32.81 o 7 8 1 57.93 92.05 38.00 o -7 9 1 200.63 247.13 36.58 o -6 9 1 112.91 160.21 31.69 o -5 9 1 1441.06 1536.30 59.72 o -4 9 1 885.62 965.26 36.38 o -3 9 1 17.15 14.10 12.19 o -2 9 1 1443.11 1413.19 42.49 o -1 9 1 1024.10 1007.73 28.25 o 0 9 1 2586.07 2471.28 48.26 o 1 9 1 799.07 772.21 24.35 o 2 9 1 22.35 14.75 14.92 o 3 9 1 1713.15 1709.09 50.05 o 4 9 1 1743.50 1704.27 50.44 o 5 9 1 3.09 14.02 15.17 o 6 9 1 448.30 449.08 81.29 o 7 9 1 256.36 273.90 48.70 o -6 10 1 148.80 232.82 32.58 o -5 10 1 30.69 34.43 21.03 o -4 10 1 162.88 142.63 24.18 o -3 10 1 414.96 514.10 33.35 o -2 10 1 133.62 157.37 18.22 o -1 10 1 880.95 841.66 43.53 o 0 10 1 1403.66 1357.09 38.47 o 1 10 1 230.37 214.80 16.82 o 2 10 1 3186.04 2976.42 74.81 o 3 10 1 1725.43 1585.61 52.38 o 4 10 1 68.24 74.34 24.31 o 5 10 1 933.09 882.81 95.40 o 6 10 1 183.70 249.16 50.55 o -6 11 1 117.87 121.47 36.36 o -5 11 1 308.22 274.52 32.84 o -4 11 1 880.01 741.45 80.63 o -3 11 1 123.53 131.36 22.03 o -2 11 1 1186.41 1189.60 43.99 o -1 11 1 7.91 8.44 10.66 o 0 11 1 5.60 14.40 13.93 o 1 11 1 2220.84 2225.45 52.01 o 2 11 1 440.00 440.21 38.27 o 3 11 1 866.99 842.86 42.34 o 4 11 1 505.17 458.90 43.74 o 5 11 1 0.53 8.36 23.04 o -5 12 1 221.81 273.06 39.08 o -4 12 1 249.08 232.25 38.32 o -3 12 1 975.35 1078.12 57.85 o -2 12 1 53.71 48.88 16.88 o -1 12 1 765.10 863.36 49.28 o 0 12 1 208.58 237.49 23.90 o 1 12 1 285.87 323.11 30.48 o 2 12 1 2509.09 2368.83 66.67 o 3 12 1 869.75 780.70 79.58 o 4 12 1 100.82 55.15 24.27 o 5 12 1 322.01 277.73 39.50 o -4 13 1 46.18 66.38 57.24 o -3 13 1 1.13 19.17 19.86 o -2 13 1 725.47 811.14 40.50 o -1 13 1 92.11 123.37 31.69 o 0 13 1 402.50 443.23 38.10 o 1 13 1 2181.17 2011.85 79.45 o 2 13 1 550.04 491.57 32.53 o 3 13 1 124.34 85.24 23.38 o 4 13 1 480.46 424.27 60.27 o -3 14 1 334.99 311.12 39.33 o -2 14 1 83.72 118.57 31.51 o -1 14 1 90.75 89.83 31.59 o 0 14 1 356.10 493.38 44.37 o 1 14 1 67.93 53.58 23.78 o 2 14 1 668.05 526.03 49.72 o -9 0 2 2117.57 1859.81 158.09 o -8 0 2 535.05 506.84 76.26 o -7 0 2 128.09 141.06 41.95 o -6 0 2 1747.15 1503.47 69.30 o -5 0 2 739.03 833.34 51.94 o -4 0 2 5684.65 5831.07 144.66 o -3 0 2 400.64 333.87 23.67 o -2 0 2 22.14 24.83 7.94 o -1 0 2 7248.45 7017.44 100.30 o 0 0 2 5131.20 4737.89 62.17 o 1 0 2 1231.03 1226.87 23.78 o 2 0 2 121.15 208.97 13.00 o 3 0 2 856.67 723.19 23.77 o 4 0 2 978.19 763.77 32.83 o 5 0 2 2403.77 2269.08 77.36 o 6 0 2 302.95 273.66 36.18 o 7 0 2 1104.99 1175.89 78.68 o 8 0 2 976.71 902.24 87.03 o -9 1 2 2.02 30.31 29.62 o -8 1 2 408.25 459.37 43.21 o -7 1 2 559.85 638.83 75.06 o -6 1 2 884.82 805.17 36.03 o -5 1 2 6198.11 5753.15 114.05 o -4 1 2 1892.41 1712.42 35.12 o -3 1 2 6.03 18.33 6.71 o -2 1 2 1532.88 1290.83 18.30 o -1 1 2 857.87 835.96 15.06 o 0 1 2 5304.98 4975.75 47.82 o 1 1 2 1779.22 1625.20 33.62 o 2 1 2 204.92 290.06 8.13 o 3 1 2 5184.50 5069.48 77.08 o 4 1 2 5257.35 5173.26 87.52 o 5 1 2 30.77 37.65 13.86 o 6 1 2 886.65 898.81 40.39 o 7 1 2 3.47 26.96 21.51 o 8 1 2 535.25 564.82 50.25 o -9 2 2 805.93 776.03 68.57 o -8 2 2 334.53 371.37 42.81 o -7 2 2 289.27 274.19 29.72 o -6 2 2 1253.18 1120.21 42.74 o -5 2 2 10.80 48.62 14.71 o -4 2 2 3737.09 3639.51 62.98 o -3 2 2 5271.53 4990.42 71.43 o -2 2 2 485.69 642.39 21.38 o -1 2 2 2608.72 2243.50 19.80 o 0 2 2 788.68 679.83 21.86 o 1 2 2 600.83 522.65 13.42 o 2 2 2 5634.58 5381.23 65.57 o 3 2 2 2072.73 2230.81 48.32 o 4 2 2 1705.27 1612.72 42.14 o 5 2 2 2268.95 2148.61 53.36 o 6 2 2 26.56 33.94 17.81 o 7 2 2 700.12 725.69 50.19 o 8 2 2 649.95 576.98 103.83 o -9 3 2 9.61 3.67 34.81 o -8 3 2 1320.46 1406.30 94.13 o -7 3 2 766.15 777.15 52.12 o -6 3 2 26.33 34.00 17.41 o -5 3 2 1492.49 1390.67 46.37 o -4 3 2 200.99 186.49 13.85 o -3 3 2 4226.66 4369.04 68.42 o -2 3 2 5768.81 5419.31 65.07 o -1 3 2 19.76 16.25 3.63 o 0 3 2 442.57 379.38 9.15 o 1 3 2 2429.53 2003.18 19.95 o 2 3 2 129.62 179.05 9.89 o 3 3 2 1737.02 1576.67 29.09 o 4 3 2 1047.71 1012.62 41.49 o 5 3 2 137.87 192.73 38.16 o 6 3 2 751.96 819.64 67.47 o 7 3 2 813.89 828.07 49.77 o 8 3 2 281.53 375.94 47.51 o -9 4 2 426.38 403.71 52.23 o -8 4 2 88.00 108.48 32.78 o -7 4 2 1045.16 1101.72 64.14 o -6 4 2 1164.88 1086.76 44.58 o -5 4 2 230.10 248.63 20.38 o -4 4 2 2279.06 2124.27 45.48 o -3 4 2 7364.95 7102.64 129.96 o -2 4 2 24.67 67.06 13.48 o -1 4 2 214.87 136.73 4.24 o 0 4 2 7.28 19.77 4.21 o 1 4 2 2546.07 2631.95 34.81 o 2 4 2 13067.65 12770.81 188.39 o 3 4 2 356.08 393.31 23.17 o 4 4 2 102.78 103.01 14.19 o 5 4 2 602.11 664.75 32.08 o 6 4 2 13.60 33.08 21.16 o 7 4 2 714.65 763.75 53.45 o 8 4 2 347.27 337.78 44.50 o -8 5 2 655.60 681.59 59.38 o -7 5 2 707.95 729.95 64.53 o -6 5 2 7.15 -11.64 15.45 o -5 5 2 337.65 334.99 25.20 o -4 5 2 820.08 798.31 29.47 o -3 5 2 1885.15 1889.39 41.32 o -2 5 2 7140.67 7044.62 99.89 o -1 5 2 1538.30 1565.49 18.70 o 0 5 2 423.65 373.67 12.16 o 1 5 2 5286.62 5205.65 67.34 o 2 5 2 8.07 37.67 6.48 o 3 5 2 2137.81 2093.46 40.46 o 4 5 2 177.88 244.01 39.49 o 5 5 2 462.61 422.31 32.27 o 6 5 2 1935.60 1832.05 71.28 o 7 5 2 287.87 345.98 46.58 o 8 5 2 94.72 107.18 38.03 o -8 6 2 100.44 146.15 37.76 o -7 6 2 388.21 430.09 47.84 o -6 6 2 1419.73 1478.00 62.45 o -5 6 2 313.84 363.04 28.12 o -4 6 2 512.91 547.27 23.20 o -3 6 2 1238.19 1144.73 41.65 o -2 6 2 477.98 557.85 14.22 o -1 6 2 2059.06 1932.19 31.51 o 0 6 2 1239.47 1203.99 16.78 o 1 6 2 510.96 510.76 13.46 o 2 6 2 2185.48 1972.50 44.58 o 3 6 2 449.89 518.85 23.37 o 4 6 2 220.30 275.63 22.12 o 5 6 2 540.27 615.55 45.69 o 6 6 2 21.80 43.05 20.53 o 7 6 2 354.23 507.35 57.36 o -8 7 2 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