#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201033.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_2201033_Fobs loop_ _publ_author_name 'Wang, Li' 'Feng, Xiao-Long' 'Cai, Jiwen' _publ_section_title ; (Diethylenetriamine-N,N',N'')(DL-histinato-N,N',O)nickel(II) iodide monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m209 _journal_page_last m211 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.758 _cell_angle_gamma 90.000 _cell_length_a 9.3837 _cell_length_b 15.3232 _cell_length_c 12.6666 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7840 _[local]_cod_data_source_file bt6133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 12501.29 12928.12 263.24 o 6 0 0 172.08 147.32 11.65 o 8 0 0 503.13 487.73 22.39 o 10 0 0 140.42 146.33 17.43 o 1 1 0 48.97 77.58 5.95 o 2 1 0 7843.54 8186.99 117.81 o 3 1 0 8995.17 9443.24 136.21 o 4 1 0 686.41 712.96 14.37 o 5 1 0 6909.71 6950.18 181.94 o 6 1 0 7640.94 7716.35 115.82 o 7 1 0 11235.98 11327.88 167.65 o 8 1 0 1094.29 1099.68 25.32 o 9 1 0 102.01 122.54 9.27 o 10 1 0 166.25 158.36 12.98 o 1 2 0 73473.30 71658.95 1643.68 o 2 2 0 12937.46 13371.78 308.41 o 3 2 0 16086.15 17720.60 211.49 o 4 2 0 8.32 23.65 3.14 o 5 2 0 8225.80 8580.12 104.72 o 6 2 0 5.34 6.51 5.24 o 7 2 0 13.92 78.38 11.65 o 8 2 0 293.47 276.99 10.64 o 9 2 0 670.55 690.32 23.22 o 10 2 0 6.42 -3.01 8.91 o 11 2 0 270.11 245.23 16.14 o 1 3 0 1609.04 1755.87 22.94 o 2 3 0 14726.53 14684.67 264.44 o 3 3 0 156.15 173.13 9.46 o 4 3 0 1636.33 1750.39 24.63 o 5 3 0 934.27 963.18 16.36 o 6 3 0 20551.47 21215.39 251.85 o 7 3 0 715.79 684.75 18.74 o 8 3 0 2850.60 2930.17 53.88 o 9 3 0 0.07 8.59 7.85 o 10 3 0 568.74 564.74 20.97 o 11 3 0 306.91 270.34 16.85 o 0 4 0 20743.80 21257.38 530.12 o 1 4 0 17776.32 18633.78 293.43 o 2 4 0 170.14 134.81 6.44 o 3 4 0 10.19 17.41 2.13 o 4 4 0 16573.01 16958.54 200.63 o 5 4 0 2837.13 2855.02 38.54 o 6 4 0 785.56 737.40 14.84 o 7 4 0 810.20 828.47 16.92 o 8 4 0 698.45 706.44 21.03 o 9 4 0 14.60 22.17 9.11 o 10 4 0 1.03 -2.98 9.16 o 11 4 0 260.28 269.44 23.88 o 1 5 0 2886.36 2807.12 27.88 o 2 5 0 283.73 291.35 5.27 o 3 5 0 4732.67 4774.06 51.62 o 4 5 0 294.87 277.59 7.05 o 5 5 0 6110.66 6143.93 76.73 o 6 5 0 327.75 331.08 9.53 o 7 5 0 12995.98 13219.83 279.52 o 8 5 0 0.92 -1.59 7.08 o 9 5 0 56.97 63.60 10.99 o 10 5 0 240.72 237.88 15.40 o 0 6 0 38857.21 37439.63 538.47 o 1 6 0 11388.80 11419.62 106.20 o 2 6 0 3879.65 3705.96 39.24 o 3 6 0 3257.35 3338.83 37.50 o 4 6 0 5968.98 6060.39 65.59 o 5 6 0 1358.00 1354.84 27.98 o 6 6 0 759.50 761.20 20.21 o 7 6 0 178.03 188.85 12.20 o 8 6 0 57.81 75.08 11.28 o 9 6 0 428.21 416.60 18.08 o 10 6 0 18.82 23.87 10.64 o 1 7 0 21.23 26.08 2.17 o 2 7 0 4266.49 4206.68 49.35 o 3 7 0 4473.85 4540.62 71.26 o 4 7 0 271.89 244.79 8.57 o 5 7 0 1713.10 1656.30 32.74 o 6 7 0 9782.93 9893.39 152.10 o 7 7 0 1416.56 1473.78 38.83 o 8 7 0 1473.09 1424.50 33.26 o 9 7 0 161.24 166.94 18.38 o 10 7 0 734.52 688.26 32.47 o 0 8 0 2136.11 2179.90 29.69 o 1 8 0 17051.00 15882.73 163.15 o 2 8 0 1369.69 1324.81 18.29 o 3 8 0 774.03 774.91 15.14 o 4 8 0 1087.86 1039.22 20.54 o 5 8 0 2789.78 2697.19 39.84 o 6 8 0 0.85 -2.41 6.27 o 7 8 0 58.69 72.95 12.27 o 8 8 0 229.22 246.58 14.65 o 9 8 0 198.13 204.29 14.34 o 10 8 0 713.09 680.82 35.61 o 1 9 0 1057.17 1077.95 16.13 o 2 9 0 93.03 123.18 5.34 o 3 9 0 3159.82 3171.64 48.70 o 4 9 0 1390.01 1351.35 23.47 o 5 9 0 384.96 375.05 11.75 o 6 9 0 2273.71 2305.01 44.75 o 7 9 0 3035.73 3030.74 56.87 o 8 9 0 910.54 912.29 29.79 o 9 9 0 53.01 37.37 10.02 o 10 9 0 29.74 14.62 15.86 o 0 10 0 21219.68 20730.85 248.08 o 1 10 0 1003.81 919.19 16.34 o 2 10 0 1123.29 1094.17 19.60 o 3 10 0 1829.59 1788.82 28.61 o 4 10 0 4416.89 4470.44 61.11 o 5 10 0 51.16 38.01 6.58 o 6 10 0 535.76 486.40 17.56 o 7 10 0 10.23 27.42 9.20 o 8 10 0 356.08 353.61 17.26 o 9 10 0 516.38 532.46 21.32 o 1 11 0 1.46 15.07 7.58 o 2 11 0 2448.51 2516.85 37.38 o 3 11 0 301.45 278.12 10.37 o 4 11 0 2790.41 2818.42 42.23 o 5 11 0 1322.95 1298.84 24.64 o 6 11 0 552.00 556.77 19.10 o 7 11 0 2643.56 2677.56 53.10 o 8 11 0 75.33 68.93 11.65 o 9 11 0 54.65 36.47 20.16 o 0 12 0 2776.16 2735.19 71.97 o 1 12 0 4784.64 4668.23 62.66 o 2 12 0 882.18 862.42 28.55 o 3 12 0 967.56 964.07 29.78 o 4 12 0 8.51 9.97 13.51 o 5 12 0 2584.74 2544.19 40.51 o 6 12 0 139.60 128.81 10.03 o 7 12 0 11.89 20.52 9.65 o 8 12 0 58.14 67.81 23.51 o 1 13 0 225.42 243.45 13.23 o 2 13 0 1140.68 1063.87 30.13 o 3 13 0 2321.46 2381.35 41.65 o 4 13 0 7.29 8.21 6.31 o 5 13 0 748.96 724.64 18.61 o 6 13 0 2827.87 3012.45 47.95 o 7 13 0 109.94 95.28 12.57 o 8 13 0 416.85 416.25 20.08 o 0 14 0 1902.19 2019.33 59.57 o 1 14 0 2657.93 2660.62 51.94 o 2 14 0 39.45 43.53 11.61 o 3 14 0 59.77 76.24 8.16 o 4 14 0 1843.01 1919.30 33.52 o 5 14 0 125.71 119.93 10.33 o 6 14 0 104.21 115.55 10.81 o 7 14 0 198.16 213.25 15.80 o 1 15 0 328.84 357.72 27.56 o 2 15 0 136.12 174.74 13.15 o 3 15 0 1825.29 1802.77 40.78 o 4 15 0 1317.28 1290.40 26.41 o 5 15 0 270.93 268.20 14.53 o 6 15 0 55.60 51.63 10.49 o 7 15 0 855.40 887.88 39.66 o 0 16 0 3566.20 3406.01 91.55 o 1 16 0 19.83 36.31 9.82 o 2 16 0 234.09 232.78 14.96 o 3 16 0 910.29 921.64 27.60 o 4 16 0 205.37 187.52 14.93 o 5 16 0 215.23 260.05 13.61 o 6 16 0 168.39 145.21 34.91 o 1 17 0 4.56 14.95 12.31 o 2 17 0 1838.33 1948.02 44.49 o 3 17 0 353.65 396.93 18.97 o 4 17 0 237.09 253.89 16.82 o 5 17 0 156.79 97.48 13.86 o 0 18 0 59.48 43.38 15.62 o 1 18 0 523.51 511.78 21.59 o 2 18 0 269.59 280.97 28.84 o 3 18 0 37.86 17.38 10.34 o 4 18 0 249.67 238.62 23.47 o 1 19 0 588.95 585.97 32.88 o 2 19 0 5.69 9.14 10.83 o -11 0 1 96.57 49.82 15.37 o -9 0 1 6505.15 6332.64 142.77 o -7 0 1 3078.87 3091.63 74.03 o -5 0 1 11865.51 12483.93 255.80 o -3 0 1 56387.14 55042.38 1095.02 o 1 0 1 174.00 184.25 6.03 o 3 0 1 875.27 846.90 22.56 o 5 0 1 11019.58 11822.61 243.66 o 7 0 1 41.29 99.31 12.72 o 9 0 1 3218.57 3442.29 86.09 o -11 1 1 34.24 39.71 10.95 o -10 1 1 1328.62 1315.95 25.92 o -9 1 1 1379.30 1387.54 25.74 o -8 1 1 33.07 46.85 7.51 o -7 1 1 1799.09 1813.65 34.22 o -6 1 1 2788.69 2906.04 48.31 o -5 1 1 1208.21 1301.03 24.32 o -4 1 1 2002.86 1931.50 31.98 o -3 1 1 20394.44 19705.29 291.37 o -2 1 1 25327.56 25871.01 581.45 o -1 1 1 5893.73 6272.70 92.58 o 0 1 1 4.99 6.03 1.24 o 1 1 1 49.60 90.41 3.06 o 2 1 1 17129.04 18032.13 209.19 o 3 1 1 12653.41 12827.95 183.89 o 4 1 1 14752.74 15463.88 221.89 o 5 1 1 2803.19 2854.20 46.88 o 6 1 1 581.24 554.69 15.31 o 7 1 1 645.14 689.09 18.57 o 8 1 1 567.57 576.88 17.97 o 9 1 1 74.64 85.17 8.38 o 10 1 1 507.07 461.45 39.58 o 11 1 1 74.43 34.95 16.69 o -11 2 1 6.01 1.77 10.45 o -10 2 1 1700.32 1703.10 38.47 o -9 2 1 418.43 450.97 13.51 o -8 2 1 8052.72 8120.53 102.95 o -7 2 1 1683.91 1708.84 27.16 o -6 2 1 32.59 48.24 4.99 o -5 2 1 2982.58 3157.65 36.20 o -4 2 1 10953.86 10943.44 130.73 o -3 2 1 5271.59 5423.44 119.03 o -1 2 1 5225.37 5421.31 50.76 o 0 2 1 523.36 527.18 9.34 o 1 2 1 1467.18 1609.46 20.92 o 2 2 1 8127.14 8387.32 99.94 o 3 2 1 2864.29 3086.85 39.32 o 4 2 1 14682.52 15036.37 178.50 o 5 2 1 3180.47 3411.81 54.65 o 6 2 1 2600.50 2570.22 36.55 o 7 2 1 140.17 138.01 8.02 o 8 2 1 2972.50 3002.69 44.05 o 9 2 1 175.53 213.18 13.44 o 10 2 1 2896.39 2907.05 79.24 o 11 2 1 163.84 90.06 19.17 o -11 3 1 802.26 811.45 26.32 o -10 3 1 101.21 114.23 12.20 o -9 3 1 1081.15 1104.60 28.04 o -8 3 1 438.73 399.53 12.42 o -7 3 1 332.08 325.47 9.98 o -6 3 1 1568.92 1512.33 23.69 o -5 3 1 1119.95 1096.93 31.68 o -4 3 1 2642.47 2758.82 60.23 o -3 3 1 29546.46 28735.67 335.81 o -2 3 1 5533.69 5665.22 74.08 o -1 3 1 15769.74 15744.49 187.77 o 0 3 1 685.87 771.72 11.19 o 1 3 1 42875.80 42795.55 1501.70 o 2 3 1 232.73 215.75 7.52 o 3 3 1 13866.11 13873.08 164.12 o 4 3 1 810.17 779.34 13.36 o 5 3 1 7404.33 7525.28 92.83 o 6 3 1 815.72 841.27 18.83 o 7 3 1 352.62 346.59 10.97 o 8 3 1 969.55 966.71 34.99 o 9 3 1 151.26 158.00 16.86 o 10 3 1 16.01 11.40 15.12 o -11 4 1 1.61 15.78 10.66 o -10 4 1 1189.47 1248.46 32.01 o -9 4 1 2748.96 2782.64 53.36 o -8 4 1 3666.20 3652.31 64.29 o -7 4 1 2009.87 2012.18 30.80 o -6 4 1 224.43 236.48 11.90 o -5 4 1 1653.84 1592.23 23.69 o -4 4 1 9239.32 9581.01 141.30 o -3 4 1 7623.01 7425.65 78.01 o -2 4 1 18181.04 18761.29 210.82 o -1 4 1 480.73 450.77 7.78 o 0 4 1 4779.36 5016.67 85.50 o 1 4 1 19114.47 19670.58 265.48 o 2 4 1 132.34 122.36 4.43 o 3 4 1 2844.64 2977.57 33.37 o 4 4 1 3551.59 3548.14 45.65 o 5 4 1 9962.36 9967.91 121.11 o 6 4 1 212.18 235.45 11.23 o 7 4 1 306.84 304.96 13.46 o 8 4 1 1961.63 1985.12 41.10 o 9 4 1 3029.84 2956.83 56.81 o 10 4 1 1284.78 1269.27 33.21 o -11 5 1 0.78 -9.72 9.84 o -10 5 1 1715.71 1713.82 39.58 o -9 5 1 17.35 30.99 9.87 o -8 5 1 64.67 109.83 10.72 o -7 5 1 7.78 -3.18 6.40 o -6 5 1 2258.28 2285.88 32.90 o -5 5 1 570.56 566.56 11.63 o -4 5 1 10772.52 11070.58 139.99 o -3 5 1 503.85 477.52 7.91 o -2 5 1 46818.25 45881.61 513.53 o -1 5 1 352.21 335.51 6.81 o 0 5 1 284.02 296.97 6.51 o 1 5 1 290.87 306.21 6.85 o 2 5 1 7353.66 6875.30 84.77 o 3 5 1 1870.95 1959.58 23.25 o 4 5 1 12956.06 12593.25 150.49 o 5 5 1 640.34 633.10 12.56 o 6 5 1 14.77 21.38 6.39 o 7 5 1 1402.49 1315.04 42.01 o 8 5 1 1366.50 1315.83 48.91 o 9 5 1 111.23 115.06 19.62 o 10 5 1 120.67 102.64 26.81 o -11 6 1 100.81 56.85 17.43 o -10 6 1 82.90 65.73 11.89 o -9 6 1 3502.59 3499.03 64.76 o -8 6 1 1010.99 1032.73 26.40 o -7 6 1 2667.41 2625.03 48.78 o -6 6 1 252.41 250.45 11.45 o -5 6 1 1986.67 1846.12 27.94 o -4 6 1 5809.89 5699.87 61.83 o -3 6 1 21519.76 21764.21 223.11 o -2 6 1 3659.62 3703.61 36.42 o -1 6 1 586.03 569.58 7.66 o 0 6 1 11177.01 11380.69 119.25 o 1 6 1 10162.27 10597.37 205.62 o 2 6 1 1289.42 1272.05 19.61 o 3 6 1 7917.07 8284.07 102.64 o 4 6 1 3921.80 3845.62 43.36 o 5 6 1 3495.76 3494.02 116.67 o 6 6 1 1626.49 1618.87 33.51 o 7 6 1 307.42 331.09 14.60 o 8 6 1 590.63 577.00 20.08 o 9 6 1 3073.64 3062.95 59.32 o 10 6 1 423.70 471.82 20.82 o -10 7 1 335.17 325.25 17.73 o -9 7 1 812.86 833.05 25.29 o -8 7 1 270.30 301.32 14.94 o -7 7 1 665.17 700.53 26.69 o -6 7 1 930.57 938.48 23.31 o -5 7 1 2193.00 2126.17 91.96 o -4 7 1 5481.29 5486.58 60.06 o -3 7 1 22462.67 22666.04 230.46 o -2 7 1 5343.19 5298.28 51.23 o -1 7 1 8860.28 8458.78 79.71 o 0 7 1 21.39 42.91 8.38 o 1 7 1 2496.72 2356.56 32.50 o 2 7 1 2490.17 2498.44 34.71 o 3 7 1 17085.43 17180.54 207.15 o 4 7 1 2737.83 2579.82 37.23 o 6 7 1 38.21 49.10 8.09 o 7 7 1 2082.85 2052.13 41.71 o 8 7 1 26.67 30.00 9.50 o 9 7 1 108.08 116.33 15.70 o 10 7 1 3.89 9.97 10.43 o -10 8 1 636.49 627.72 23.37 o -9 8 1 54.63 79.05 13.55 o -8 8 1 4713.57 4609.83 79.97 o -7 8 1 116.34 126.27 10.97 o -6 8 1 400.91 392.90 15.15 o -5 8 1 469.39 471.26 15.47 o -4 8 1 4934.97 4740.35 111.00 o -3 8 1 569.57 579.27 11.07 o -2 8 1 7251.35 7165.78 68.52 o -1 8 1 746.30 668.62 9.29 o 0 8 1 1729.10 1781.53 22.29 o 1 8 1 10241.67 10211.02 155.31 o 2 8 1 0.02 23.54 4.19 o 3 8 1 0.88 5.20 3.88 o 4 8 1 10267.61 10216.13 127.23 o 5 8 1 2587.96 2556.69 49.57 o 6 8 1 2235.91 2155.92 57.51 o 7 8 1 3.30 5.72 6.67 o 8 8 1 1981.17 2049.68 43.93 o 9 8 1 25.47 7.64 15.53 o -10 9 1 646.30 605.55 23.51 o -9 9 1 190.69 195.49 14.48 o -8 9 1 37.54 44.14 14.75 o -7 9 1 174.23 155.80 11.81 o -6 9 1 4245.73 4186.41 93.57 o -5 9 1 285.52 286.67 10.44 o -4 9 1 215.71 244.69 9.42 o -3 9 1 7518.30 7528.46 82.15 o -2 9 1 9495.45 9299.65 88.19 o -1 9 1 5541.74 5395.79 52.71 o 0 9 1 25.67 41.33 2.67 o 1 9 1 3547.71 3609.49 73.95 o 2 9 1 7409.07 7612.02 95.99 o 3 9 1 8566.42 8605.94 108.22 o 4 9 1 3440.25 3385.74 47.93 o 5 9 1 272.65 265.91 10.33 o 6 9 1 1161.27 1071.13 27.89 o 7 9 1 62.41 61.69 15.86 o 8 9 1 1114.98 1069.94 29.50 o 9 9 1 3.94 1.41 10.16 o -9 10 1 1483.55 1436.20 36.16 o -8 10 1 4.08 6.64 8.98 o -7 10 1 1281.28 1265.16 30.85 o -6 10 1 7.31 15.31 7.10 o -5 10 1 2461.06 2455.98 40.37 o -4 10 1 56.12 62.66 6.64 o -3 10 1 8314.06 8390.01 105.94 o -2 10 1 515.39 501.64 10.15 o -1 10 1 4.28 16.32 5.33 o 0 10 1 4138.46 4081.99 42.28 o 1 10 1 6473.73 6503.47 116.62 o 2 10 1 3679.45 3706.88 58.81 o 3 10 1 1530.63 1558.69 26.05 o 4 10 1 479.78 504.74 13.68 o 5 10 1 4645.75 4658.36 64.62 o 6 10 1 38.52 82.55 23.67 o 7 10 1 105.99 130.34 12.50 o 8 10 1 1.19 -3.71 11.86 o 9 10 1 1256.40 1147.91 88.45 o -9 11 1 180.09 123.09 14.22 o -8 11 1 9.74 2.05 10.82 o -7 11 1 1406.47 1411.36 33.76 o -6 11 1 103.37 107.36 8.88 o -5 11 1 4040.64 4018.57 63.23 o -4 11 1 947.81 938.12 19.33 o -3 11 1 665.83 641.00 15.00 o -2 11 1 6411.45 6162.52 106.02 o -1 11 1 4774.59 4779.08 47.96 o 0 11 1 205.29 204.48 9.00 o 1 11 1 215.31 219.83 8.94 o 2 11 1 6084.50 6112.39 79.84 o 3 11 1 1213.06 1160.29 21.72 o 4 11 1 3270.70 3228.67 47.43 o 5 11 1 231.18 230.24 10.74 o 6 11 1 180.02 238.49 51.76 o 7 11 1 1502.60 1521.19 36.19 o 8 11 1 51.50 42.56 11.03 o 9 11 1 42.55 11.48 15.04 o -9 12 1 211.61 230.27 23.96 o -8 12 1 994.25 958.01 28.32 o -7 12 1 232.45 226.30 14.78 o -6 12 1 10.45 4.26 6.90 o -5 12 1 0.34 -2.34 6.28 o -4 12 1 3412.14 3318.41 48.64 o -3 12 1 1337.54 1307.85 23.86 o -2 12 1 1610.83 1589.79 50.93 o -1 12 1 858.66 923.98 26.58 o 0 12 1 4699.33 4698.35 54.21 o 1 12 1 1506.50 1554.16 22.27 o 2 12 1 2513.82 2462.57 47.16 o 3 12 1 740.41 738.73 17.14 o 4 12 1 3018.77 2985.43 45.17 o 5 12 1 18.39 22.57 6.93 o 6 12 1 398.54 396.91 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