#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209602.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_2209602_Fobs loop_ _publ_author_name 'Shi, Jing-Min' 'Xu, Hai-Yan' 'Liu, Lian-Dong' _publ_section_title ; Diaquabis(3-hydroxypyridine N-oxide)dithiocyanatocobalt(II) ; _journal_coeditor_code LH2098 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1577 _journal_page_last m1578 _journal_volume 62 _journal_year 2006 _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 97.347 _cell_angle_gamma 90.000 _cell_length_a 5.3123 _cell_length_b 14.1993 _cell_length_c 12.0626 _exptl_crystal_F_000 442.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file lh2098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60525cm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.32 _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 0 513.65 607.28 17.33 o 3 0 0 1258.54 1275.86 34.15 o 4 0 0 209.84 205.60 10.76 o 5 0 0 663.79 661.63 23.82 o 6 0 0 127.48 117.85 10.07 o 1 1 0 444.72 497.78 7.49 o 2 1 0 37.20 43.82 2.43 o 3 1 0 3.46 1.62 0.99 o 4 1 0 1015.70 980.59 43.02 o 5 1 0 0.01 1.69 1.62 o 6 1 0 32.93 32.90 6.65 o 0 2 0 1737.49 1871.65 29.50 o 1 2 0 4914.13 4906.52 70.76 o 2 2 0 11.73 6.40 0.95 o 3 2 0 16.86 12.61 1.90 o 4 2 0 1626.03 1645.82 38.00 o 5 2 0 362.28 336.92 11.68 o 6 2 0 175.65 195.63 13.43 o 1 3 0 11517.25 11218.44 339.84 o 2 3 0 1309.74 1388.91 24.75 o 3 3 0 118.13 111.60 3.94 o 4 3 0 403.26 380.31 11.71 o 5 3 0 41.05 43.34 4.78 o 6 3 0 12.42 11.31 3.21 o 0 4 0 3621.63 3800.17 63.34 o 1 4 0 351.93 380.29 4.94 o 2 4 0 2138.76 2233.92 30.61 o 3 4 0 1106.98 1179.98 22.39 o 4 4 0 426.36 411.80 17.57 o 5 4 0 181.83 198.12 11.10 o 6 4 0 296.61 281.88 22.13 o 1 5 0 113.00 131.16 3.04 o 2 5 0 4089.60 4409.89 45.58 o 3 5 0 383.57 338.94 13.32 o 4 5 0 4.49 5.58 1.96 o 5 5 0 39.86 39.39 4.91 o 6 5 0 1.39 4.28 2.45 o 0 6 0 10.19 22.04 3.33 o 1 6 0 748.54 762.05 15.63 o 2 6 0 9182.71 9488.78 253.90 o 3 6 0 1753.89 1743.49 95.19 o 4 6 0 24.60 35.26 4.38 o 5 6 0 557.01 562.94 34.68 o 6 6 0 25.38 30.25 4.94 o 1 7 0 38.20 28.23 2.07 o 2 7 0 3205.74 3346.66 75.49 o 3 7 0 5.06 7.13 2.05 o 4 7 0 19.61 18.31 8.11 o 5 7 0 3.30 3.76 2.37 o 0 8 0 185.10 175.30 6.25 o 1 8 0 360.24 319.00 6.32 o 2 8 0 812.04 756.61 19.21 o 3 8 0 1656.96 1663.69 89.09 o 4 8 0 445.62 446.46 15.37 o 5 8 0 16.96 13.26 5.11 o 1 9 0 417.70 422.12 11.29 o 2 9 0 119.65 108.35 4.60 o 3 9 0 55.59 51.58 3.93 o 4 9 0 9.42 13.21 3.11 o 5 9 0 1.25 3.58 3.75 o 0 10 0 466.32 470.15 12.42 o 1 10 0 1089.02 1038.74 51.30 o 2 10 0 21.08 21.48 2.59 o 3 10 0 29.03 38.23 3.63 o 4 10 0 312.16 320.65 12.99 o 5 10 0 8.11 11.94 4.17 o 1 11 0 166.98 158.40 10.10 o 2 11 0 87.23 87.16 4.50 o 3 11 0 1.30 2.50 1.98 o 4 11 0 110.34 102.48 15.46 o 5 11 0 2.42 1.18 3.77 o 0 12 0 2673.28 2765.72 64.50 o 1 12 0 182.78 161.93 7.98 o 2 12 0 204.27 196.05 7.16 o 3 12 0 279.84 258.98 12.14 o 4 12 0 38.88 37.55 7.71 o 1 13 0 3.86 4.81 1.68 o 2 13 0 3.03 4.47 3.32 o 3 13 0 26.69 28.83 4.31 o 4 13 0 57.66 65.70 7.00 o 0 14 0 19.18 14.49 6.16 o 1 14 0 252.46 273.16 8.89 o 2 14 0 251.06 249.00 16.07 o 3 14 0 59.17 52.07 4.80 o 1 15 0 26.65 24.55 3.30 o 2 15 0 1.39 0.81 1.70 o 3 15 0 0.68 0.00 1.89 o 0 16 0 17.26 25.80 6.17 o 1 16 0 146.18 148.75 7.00 o 2 16 0 44.42 54.02 4.92 o 1 17 0 8.71 6.28 4.13 o -6 1 1 290.73 286.52 16.33 o -5 1 1 234.04 235.50 12.04 o -4 1 1 1267.06 1271.34 38.25 o -3 1 1 1758.09 1826.84 40.08 o -2 1 1 219.46 242.50 6.56 o -1 1 1 2295.42 2411.59 38.75 o 0 1 1 5562.62 5260.14 48.90 o 1 1 1 2260.70 2320.75 29.99 o 2 1 1 639.73 574.41 12.46 o 3 1 1 81.39 77.02 3.19 o 4 1 1 877.85 826.84 15.00 o 5 1 1 140.46 137.69 6.99 o 6 1 1 154.18 144.30 7.87 o -6 2 1 60.25 56.54 5.86 o -5 2 1 104.34 109.13 17.84 o -4 2 1 40.22 44.69 4.16 o -3 2 1 372.23 387.41 10.19 o -2 2 1 2031.02 2229.75 52.19 o -1 2 1 3971.38 4112.30 116.36 o 0 2 1 992.71 906.78 10.64 o 1 2 1 7883.44 7415.01 136.70 o 2 2 1 2117.81 2239.77 30.25 o 3 2 1 148.39 163.91 4.77 o 4 2 1 229.58 208.45 11.29 o 5 2 1 45.51 44.97 4.66 o 6 2 1 0.05 0.00 2.46 o -6 3 1 57.10 58.37 6.01 o -5 3 1 458.83 456.11 26.21 o -4 3 1 214.37 220.61 7.01 o -3 3 1 80.15 68.33 3.19 o -2 3 1 5900.92 5683.63 185.14 o -1 3 1 10.56 12.39 0.94 o 0 3 1 6812.18 6641.09 71.45 o 1 3 1 8496.47 8285.48 80.49 o 2 3 1 1266.32 1386.13 31.81 o 3 3 1 3188.84 3285.79 48.48 o 4 3 1 199.73 221.37 8.62 o 5 3 1 963.98 952.70 22.80 o 6 3 1 304.79 314.64 17.83 o -6 4 1 4.59 2.58 2.60 o -5 4 1 63.94 64.21 5.77 o -4 4 1 282.42 276.93 7.63 o -3 4 1 57.40 50.49 3.02 o -2 4 1 196.82 201.10 4.34 o -1 4 1 1194.33 1265.18 23.55 o 0 4 1 696.46 722.85 9.47 o 1 4 1 2560.21 2767.24 27.87 o 2 4 1 131.82 155.91 3.28 o 3 4 1 0.29 1.26 0.76 o 4 4 1 91.98 87.04 5.49 o 5 4 1 60.56 62.91 5.70 o 6 4 1 133.48 155.40 12.45 o -6 5 1 143.05 146.06 8.85 o -5 5 1 119.61 115.28 20.18 o -4 5 1 211.28 231.23 11.58 o -3 5 1 2049.19 1963.20 48.96 o -2 5 1 5409.36 5758.84 107.56 o -1 5 1 5234.29 5184.64 59.83 o 0 5 1 211.71 223.40 4.23 o 1 5 1 299.98 288.27 4.22 o 2 5 1 1507.12 1530.85 44.88 o 3 5 1 81.74 70.18 9.76 o 4 5 1 811.86 812.64 59.95 o 5 5 1 542.01 517.83 38.30 o 6 5 1 103.00 107.28 7.86 o -6 6 1 36.59 46.53 6.15 o -5 6 1 4.65 10.54 3.08 o -4 6 1 23.00 22.58 4.91 o -3 6 1 2.33 2.91 1.10 o -2 6 1 330.59 305.28 10.29 o -1 6 1 1.17 0.65 0.57 o 0 6 1 62.98 65.33 2.24 o 1 6 1 639.07 642.74 9.30 o 2 6 1 2.52 1.72 0.55 o 3 6 1 55.15 59.25 5.40 o 4 6 1 15.02 17.38 3.20 o 5 6 1 6.93 6.99 3.87 o 6 6 1 6.07 6.31 3.20 o -5 7 1 214.73 225.75 22.67 o -4 7 1 310.01 300.76 11.42 o -3 7 1 721.34 716.29 18.01 o -2 7 1 500.69 505.68 12.80 o -1 7 1 2642.29 2747.75 32.46 o 0 7 1 16.23 12.30 1.29 o 1 7 1 120.49 104.67 3.09 o 2 7 1 1568.79 1552.58 23.70 o 3 7 1 365.57 369.86 36.30 o 4 7 1 277.16 289.27 20.86 o 5 7 1 3.83 6.91 2.76 o -5 8 1 31.71 34.36 11.66 o -4 8 1 593.32 552.62 34.26 o -3 8 1 11.20 10.83 2.03 o -2 8 1 16.88 13.71 1.56 o -1 8 1 154.48 161.23 4.36 o 0 8 1 450.65 419.92 7.53 o 1 8 1 570.53 535.01 9.83 o 2 8 1 2.63 3.30 1.18 o 3 8 1 204.68 200.81 8.57 o 4 8 1 23.53 16.78 3.39 o 5 8 1 54.39 57.41 6.56 o -5 9 1 267.61 280.56 14.66 o -4 9 1 379.99 404.61 19.57 o -3 9 1 3.01 2.29 1.35 o -2 9 1 291.35 284.06 6.93 o -1 9 1 46.84 43.92 2.47 o 0 9 1 2594.44 2600.10 31.68 o 1 9 1 991.80 969.85 24.32 o 2 9 1 489.55 477.47 10.69 o 3 9 1 2598.32 2566.97 103.10 o 4 9 1 80.89 71.59 6.34 o 5 9 1 14.55 28.26 4.69 o -5 10 1 21.28 24.30 4.72 o -4 10 1 47.87 56.58 7.58 o -3 10 1 84.60 93.05 4.96 o -2 10 1 5.79 5.72 1.57 o -1 10 1 300.50 281.65 9.75 o 0 10 1 2.50 5.65 1.22 o 1 10 1 121.54 114.96 5.10 o 2 10 1 307.35 277.77 9.70 o 3 10 1 27.67 31.30 3.35 o 4 10 1 135.27 127.63 7.85 o 5 10 1 25.20 33.24 5.32 o -5 11 1 149.53 122.07 8.85 o -4 11 1 344.83 335.90 13.21 o -3 11 1 425.62 425.14 11.36 o -2 11 1 87.85 80.32 4.36 o -1 11 1 533.88 538.17 22.85 o 0 11 1 1016.40 973.30 15.62 o 1 11 1 369.72 356.75 9.26 o 2 11 1 314.28 304.22 14.78 o 3 11 1 336.65 304.97 11.63 o 4 11 1 217.18 233.31 43.00 o -4 12 1 208.02 182.55 11.56 o -3 12 1 22.99 22.07 3.16 o -2 12 1 17.56 21.61 2.84 o -1 12 1 0.01 0.00 0.96 o 0 12 1 39.81 41.43 2.88 o 1 12 1 42.08 39.10 3.47 o 2 12 1 0.15 0.89 1.29 o 3 12 1 149.52 131.99 6.24 o 4 12 1 52.64 38.06 9.71 o -4 13 1 116.66 111.01 8.11 o -3 13 1 304.66 287.45 9.65 o -2 13 1 66.94 74.49 7.56 o -1 13 1 371.95 354.55 10.33 o 0 13 1 130.48 120.22 4.57 o 1 13 1 418.38 395.96 13.73 o 2 13 1 215.94 201.01 7.51 o 3 13 1 23.41 25.14 8.08 o 4 13 1 154.07 156.22 9.39 o -3 14 1 27.88 28.87 3.73 o -2 14 1 13.78 12.20 2.52 o -1 14 1 31.29 32.12 3.57 o 0 14 1 4.53 5.10 1.87 o 1 14 1 169.15 173.49 7.85 o 2 14 1 11.30 14.79 2.78 o 3 14 1 2.82 2.69 2.44 o -3 15 1 43.85 44.60 4.75 o -2 15 1 509.99 510.90 36.81 o -1 15 1 26.04 26.75 3.48 o 0 15 1 119.94 122.78 5.97 o 1 15 1 168.24 150.71 8.08 o 2 15 1 17.26 14.97 3.60 o 3 15 1 75.76 85.11 7.83 o -2 16 1 20.24 19.14 3.21 o -1 16 1 5.72 3.77 3.55 o 0 16 1 5.60 4.73 2.35 o 1 16 1 73.48 84.93 5.79 o 2 16 1 1.37 5.19 4.49 o -1 17 1 156.58 177.68 9.71 o 0 17 1 64.32 66.15 6.58 o 1 17 1 45.51 40.73 5.57 o -5 0 2 430.51 478.27 20.25 o -4 0 2 1725.84 1644.15 45.45 o -3 0 2 235.48 250.63 11.30 o -2 0 2 5544.91 5442.23 122.43 o -1 0 2 7.29 7.82 1.44 o 0 0 2 340.45 358.86 5.46 o 1 0 2 6680.19 6463.66 127.94 o 2 0 2 20.37 31.87 3.98 o 3 0 2 4465.68 4509.62 72.11 o 4 0 2 1208.93 1132.85 22.98 o 5 0 2 64.98 57.84 6.92 o 6 0 2 550.13 491.53 21.41 o -6 1 2 7.16 9.16 3.04 o -5 1 2 70.77 83.37 5.67 o -4 1 2 32.48 29.07 3.45 o -3 1 2 1.05 6.14 1.63 o -2 1 2 1627.13 1699.50 29.78 o -1 1 2 4500.18 4428.01 105.20 o 0 1 2 203.91 184.06 3.01 o 1 1 2 9.68 12.34 2.21 o 2 1 2 111.11 122.63 6.52 o 3 1 2 31.15 42.12 2.38 o 4 1 2 55.63 54.24 5.98 o 5 1 2 89.19 86.15 5.99 o 6 1 2 142.46 133.85 7.51 o -6 2 2 137.16 137.97 8.12 o -5 2 2 107.86 114.65 5.39 o -4 2 2 326.95 319.08 10.28 o -3 2 2 2137.66 2122.74 37.93 o -2 2 2 661.61 699.06 39.95 o -1 2 2 8284.82 7928.68 99.18 o 0 2 2 4625.89 4636.38 41.36 o 1 2 2 214.70 243.57 4.70 o 2 2 2 3803.96 3819.27 49.54 o 3 2 2 686.57 715.99 12.40 o 4 2 2 333.04 305.99 27.80 o 5 2 2 629.13 640.87 19.05 o 6 2 2 179.57 170.48 8.68 o -6 3 2 84.98 95.27 12.21 o -5 3 2 20.47 24.80 4.01 o -4 3 2 240.14 246.77 7.33 o -3 3 2 421.82 452.88 12.27 o -2 3 2 10.14 13.41 1.68 o -1 3 2 6306.08 6396.78 142.82 o 0 3 2 398.85 409.03 4.70 o 1 3 2 1352.57 1349.04 19.02 o 2 3 2 127.17 124.61 3.57 o 3 3 2 1.53 4.94 1.80 o 4 3 2 30.85 33.54 3.85 o 5 3 2 1.45 1.14 1.88 o 6 3 2 82.41 82.49 9.74 o -6 4 2 120.53 124.94 8.04 o -5 4 2 329.57 314.96 20.24 o -4 4 2 7.22 9.38 1.82 o -3 4 2 1165.32 1174.40 20.49 o -2 4 2 2622.53 2751.73 36.87 o -1 4 2 2026.18 1964.35 25.49 o 0 4 2 2111.69 2185.21 25.02 o 1 4 2 2368.90 2408.69 27.59 o 2 4 2 1381.04 1332.23 20.04 o 3 4 2 29.94 26.97 3.13 o 4 4 2 650.84 645.88 34.49 o 5 4 2 316.66 357.83 17.77 o 6 4 2 16.42 23.26 5.89 o -6 5 2 0.34 0.00 2.12 o -5 5 2 64.36 52.99 5.57 o -4 5 2 130.23 129.06 5.18 o -3 5 2 4.35 4.76 1.21 o -2 5 2 118.30 108.25 3.26 o -1 5 2 1392.25 1385.78 36.31 o 0 5 2 2955.80 3108.00 35.18 o 1 5 2 743.85 793.96 9.31 o 2 5 2 767.38 821.74 13.73 o 3 5 2 161.79 150.45 5.02 o 4 5 2 445.60 425.78 30.32 o 5 5 2 1.85 3.04 2.51 o 6 5 2 0.17 4.37 3.96 o -6 6 2 164.44 173.23 10.81 o -5 6 2 212.83 224.90 15.85 o -4 6 2 1206.19 1258.39 78.47 o -3 6 2 5.20 6.06 1.53 o -2 6 2 1045.38 989.11 31.70 o -1 6 2 1165.46 1199.64 15.76 o 0 6 2 191.92 164.84 3.73 o 1 6 2 3565.39 3592.57 36.27 o 2 6 2 301.26 301.64 7.12 o 3 6 2 1064.69 1034.19 42.91 o 4 6 2 188.24 201.68 13.18 o 5 6 2 85.76 96.98 7.07 o -6 7 2 130.60 148.31 9.36 o -5 7 2 22.30 18.64 7.12 o -4 7 2 85.75 90.39 6.04 o -3 7 2 161.53 166.74 5.62 o -2 7 2 355.21 360.89 10.54 o -1 7 2 111.93 102.06 3.18 o 0 7 2 161.73 149.58 3.77 o 1 7 2 1988.98 2158.93 25.97 o 2 7 2 101.89 108.23 3.65 o 3 7 2 640.02 624.43 24.06 o 4 7 2 249.18 245.72 10.19 o 5 7 2 2.68 3.85 2.37 o -5 8 2 304.38 294.36 15.27 o -4 8 2 194.01 194.99 9.13 o -3 8 2 602.25 592.80 16.55 o -2 8 2 475.63 459.84 34.47 o -1 8 2 419.27 400.68 13.81 o 0 8 2 1910.06 1984.70 24.71 o 1 8 2 1442.27 1506.86 19.48 o 2 8 2 833.66 837.82 20.32 o 3 8 2 471.87 432.99 35.97 o 4 8 2 382.07 347.63 36.32 o 5 8 2 113.24 110.69 11.33 o -5 9 2 0.15 2.55 2.40 o -4 9 2 2.86 5.55 3.34 o -3 9 2 132.73 125.42 7.53 o -2 9 2 2.60 3.20 1.04 o -1 9 2 35.51 39.18 2.47 o 0 9 2 24.95 30.75 8.63 o 1 9 2 19.55 20.26 2.24 o 2 9 2 56.87 49.67 5.19 o 3 9 2 22.84 21.63 4.24 o 4 9 2 120.36 99.24 6.80 o 5 9 2 0.04 1.55 2.24 o -5 10 2 180.64 198.46 10.68 o -4 10 2 440.39 446.01 20.82 o -3 10 2 813.66 779.18 16.24 o -2 10 2 43.84 41.68 2.81 o -1 10 2 335.48 320.47 10.94 o 0 10 2 1107.48 1091.33 15.95 o 1 10 2 61.93 65.25 6.69 o 2 10 2 1527.53 1554.12 28.00 o 3 10 2 414.74 394.77 33.52 o 4 10 2 134.05 124.87 15.16 o 5 10 2 110.43 105.66 8.60 o -5 11 2 54.31 59.10 6.81 o -4 11 2 46.42 54.25 8.35 o -3 11 2 1.05 1.17 1.47 o -2 11 2 163.44 154.28 6.07 o -1 11 2 44.49 42.53 2.84 o 0 11 2 0.11 1.57 0.95 o 1 11 2 295.64 279.39 8.05 o 2 11 2 1.26 1.82 1.39 o 3 11 2 44.67 41.97 5.05 o 4 11 2 84.09 68.58 6.70 o -4 12 2 321.04 323.21 18.00 o -3 12 2 64.28 57.07 4.67 o -2 12 2 436.18 421.54 11.04 o -1 12 2 64.61 65.02 3.80 o 0 12 2 120.55 127.31 4.49 o 1 12 2 926.15 903.49 28.69 o 2 12 2 9.59 13.23 4.04 o 3 12 2 154.55 168.16 8.94 o 4 12 2 158.05 144.87 12.52 o -4 13 2 8.16 14.99 4.86 o -3 13 2 12.85 18.41 4.27 o -2 13 2 50.15 58.53 4.60 o -1 13 2 26.10 27.25 2.70 o 0 13 2 105.33 120.10 5.52 o 1 13 2 35.60 36.13 3.56 o 2 13 2 22.02 23.94 7.30 o 3 13 2 2.42 1.71 3.61 o 4 13 2 0.22 3.94 2.75 o -3 14 2 136.24 130.94 6.56 o -2 14 2 332.44 312.45 20.51 o -1 14 2 481.15 465.53 17.12 o 0 14 2 369.79 393.94 14.07 o 1 14 2 119.05 114.20 5.67 o 2 14 2 116.77 122.64 9.80 o 3 14 2 22.42 20.27 7.85 o -3 15 2 11.54 9.83 3.11 o -2 15 2 6.33 9.12 2.37 o -1 15 2 0.01 1.01 2.16 o 0 15 2 49.89 49.22 4.46 o 1 15 2 31.49 33.73 4.96 o 2 15 2 24.73 29.35 4.76 o 3 15 2 8.38 5.27 2.94 o -2 16 2 157.45 158.37 7.34 o -1 16 2 186.04 199.68 24.21 o 0 16 2 85.36 90.88 10.61 o 1 16 2 56.20 63.27 8.49 o 2 16 2 229.86 213.44 22.19 o -1 17 2 44.43 52.79 6.17 o 0 17 2 87.09 94.04 11.04 o 1 17 2 32.44 28.31 4.95 o -6 1 3 17.06 26.08 6.33 o -5 1 3 137.79 137.20 7.30 o -4 1 3 717.29 738.65 18.06 o -3 1 3 3734.56 3777.30 63.59 o -2 1 3 760.04 758.51 27.94 o -1 1 3 65.50 74.67 2.46 o 0 1 3 4565.81 4473.45 44.15 o 1 1 3 174.39 174.18 4.37 o 2 1 3 1664.11 1655.49 19.79 o 3 1 3 1600.31 1607.85 20.34 o 4 1 3 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