#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205360.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_2205360_Fobs loop_ _publ_author_name 'Lawson, Jeffrey' 'Harrison, William T. A.' _publ_section_title ; Diaquabis(biuretato-\k^2^O,O')nickel(II) dichloride ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m525 _journal_page_last m527 _journal_volume 61 _journal_year 2005 _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 117.344 _cell_angle_gamma 90.000 _cell_length_a 7.3872 _cell_length_b 27.5675 _cell_length_c 7.6687 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7106 _[local]_cod_data_source_file sj6047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jl14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.40 _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+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 1 0 0 2669.16 2485.37 26.73 o 2 0 0 28464.99 29033.61 392.59 o 3 0 0 7.95 -19.94 19.94 o 4 0 0 4426.63 4414.07 92.64 o 5 0 0 93.07 114.26 36.57 o 6 0 0 28.20 40.45 35.48 o 7 0 0 8.36 -42.62 42.62 o 8 0 0 131.00 115.25 69.63 o 9 0 0 0.43 -24.01 75.64 o 1 1 0 10563.67 10440.06 98.50 o 2 1 0 2239.93 2354.43 53.92 o 3 1 0 1292.79 1260.35 24.95 o 4 1 0 4560.74 4544.58 50.78 o 5 1 0 758.67 792.16 32.19 o 6 1 0 553.03 545.10 30.95 o 7 1 0 569.04 568.33 33.33 o 8 1 0 96.87 5.37 49.89 o 9 1 0 232.06 229.62 52.76 o 1 2 0 2293.03 1864.72 20.99 o 2 2 0 357.07 387.53 20.38 o 3 2 0 3257.39 3249.79 39.72 o 4 2 0 643.57 618.67 44.79 o 5 2 0 69.47 91.25 24.31 o 6 2 0 114.03 92.21 24.71 o 7 2 0 87.96 100.84 26.97 o 8 2 0 98.45 67.45 42.86 o 9 2 0 2.59 -36.58 49.82 o 1 3 0 8867.72 10520.53 58.17 o 2 3 0 2012.56 2023.10 87.12 o 3 3 0 7645.87 7570.63 64.60 o 4 3 0 76.09 58.31 19.94 o 5 3 0 77.63 89.37 24.60 o 6 3 0 90.41 74.84 25.19 o 7 3 0 673.36 702.60 38.30 o 8 3 0 1.97 31.23 34.66 o 9 3 0 89.98 111.65 76.84 o 0 4 0 3831.57 5015.59 35.00 o 1 4 0 339.22 474.83 39.02 o 2 4 0 110.14 145.15 19.25 o 3 4 0 1370.20 1392.42 31.45 o 4 4 0 75.21 78.32 20.87 o 5 4 0 1313.74 1348.66 36.56 o 6 4 0 317.75 327.68 27.40 o 7 4 0 809.17 937.04 38.70 o 8 4 0 693.83 761.16 40.05 o 9 4 0 11.36 -68.43 68.43 o 1 5 0 132.70 162.74 12.96 o 2 5 0 1614.25 1569.89 64.63 o 3 5 0 178.68 172.27 22.07 o 4 5 0 2807.07 2748.04 48.32 o 5 5 0 1.47 1.93 24.27 o 6 5 0 650.19 662.03 31.94 o 7 5 0 150.26 100.29 26.98 o 8 5 0 245.04 264.89 33.23 o 9 5 0 21.51 -56.43 76.84 o 0 6 0 4.06 24.16 13.66 o 1 6 0 1577.99 1760.75 22.98 o 2 6 0 21.22 25.41 12.18 o 3 6 0 359.37 362.21 23.76 o 4 6 0 360.90 361.74 29.48 o 5 6 0 28.30 47.51 25.24 o 6 6 0 27.59 29.94 23.93 o 7 6 0 6.10 22.11 26.40 o 8 6 0 43.18 66.23 30.06 o 9 6 0 7.11 8.40 68.43 o 1 7 0 13224.70 13799.75 59.57 o 2 7 0 91.04 74.89 13.14 o 3 7 0 2629.66 2684.72 43.38 o 4 7 0 2018.48 1957.79 44.04 o 5 7 0 211.16 261.03 28.43 o 6 7 0 665.01 633.76 32.06 o 7 7 0 2.20 38.02 25.83 o 8 7 0 24.19 55.59 33.33 o 9 7 0 2.08 -24.01 74.44 o 0 8 0 69.37 127.67 16.98 o 1 8 0 4777.62 4773.82 38.98 o 2 8 0 3176.68 3346.16 73.08 o 3 8 0 5500.87 5460.11 95.06 o 4 8 0 153.39 175.10 28.56 o 5 8 0 10424.12 10778.87 90.75 o 6 8 0 711.94 674.27 32.80 o 7 8 0 1259.66 1251.34 52.33 o 8 8 0 814.61 804.58 68.43 o 9 8 0 52.55 63.63 74.44 o 1 9 0 19151.53 19767.23 126.44 o 2 9 0 76.06 117.17 15.06 o 3 9 0 1754.46 1610.05 37.75 o 4 9 0 1620.35 1702.74 48.47 o 5 9 0 271.49 297.75 34.50 o 6 9 0 441.92 398.98 29.23 o 7 9 0 210.17 271.10 30.16 o 8 9 0 90.40 135.51 35.29 o 0 10 0 13.40 11.94 15.99 o 1 10 0 6354.26 6686.70 116.94 o 2 10 0 1357.21 1502.30 37.78 o 3 10 0 247.11 254.86 26.74 o 4 10 0 17.16 115.20 39.66 o 5 10 0 116.52 106.13 31.79 o 6 10 0 89.00 89.91 25.38 o 7 10 0 53.02 65.76 26.35 o 8 10 0 127.19 150.74 35.40 o 1 11 0 20.80 53.46 12.55 o 2 11 0 9800.55 9553.80 63.16 o 3 11 0 735.18 684.19 31.74 o 4 11 0 3636.38 3613.36 60.72 o 5 11 0 859.19 836.53 41.85 o 6 11 0 990.96 993.45 37.02 o 7 11 0 135.53 145.67 31.95 o 8 11 0 93.65 108.99 34.60 o 0 12 0 31646.62 34515.18 257.80 o 1 12 0 1325.83 1353.88 26.97 o 2 12 0 7840.97 7951.83 110.17 o 3 12 0 674.60 699.85 33.67 o 4 12 0 573.25 569.84 35.78 o 5 12 0 851.72 795.04 40.65 o 6 12 0 59.20 74.02 24.95 o 7 12 0 62.28 63.88 30.95 o 8 12 0 177.27 177.65 37.01 o 1 13 0 14169.49 14946.88 76.56 o 2 13 0 198.65 195.61 20.04 o 3 13 0 826.13 796.44 36.04 o 4 13 0 68.58 85.69 31.28 o 5 13 0 5.31 23.66 30.58 o 6 13 0 35.86 26.83 25.60 o 7 13 0 312.03 330.71 36.93 o 8 13 0 12.51 15.08 35.34 o 0 14 0 87.67 115.80 22.22 o 1 14 0 1543.63 1612.59 47.12 o 2 14 0 603.21 649.73 28.24 o 3 14 0 109.63 133.28 29.61 o 4 14 0 730.98 726.75 40.18 o 5 14 0 31.34 17.21 28.62 o 6 14 0 1.04 -11.34 30.23 o 7 14 0 34.62 37.63 31.77 o 8 14 0 14.79 -8.83 32.45 o 1 15 0 705.55 751.64 24.06 o 2 15 0 742.35 743.30 24.92 o 3 15 0 1069.13 1009.59 41.11 o 4 15 0 29.43 15.18 33.66 o 5 15 0 2.61 11.20 28.69 o 6 15 0 156.38 154.06 33.47 o 7 15 0 100.69 115.53 33.47 o 8 15 0 0.35 46.09 51.96 o 0 16 0 16159.17 15744.14 131.83 o 1 16 0 11.01 6.49 17.70 o 2 16 0 9449.47 9511.07 75.17 o 3 16 0 433.67 456.84 35.72 o 4 16 0 910.24 886.86 43.21 o 5 16 0 37.05 47.36 30.67 o 6 16 0 21.26 18.20 31.34 o 7 16 0 75.07 42.83 32.31 o 8 16 0 111.01 80.81 35.98 o 1 17 0 10.60 17.52 18.94 o 2 17 0 1604.79 1696.81 34.50 o 3 17 0 95.78 101.50 30.49 o 4 17 0 1369.38 1363.59 52.98 o 5 17 0 255.70 258.17 35.95 o 6 17 0 655.47 611.94 41.36 o 7 17 0 504.79 499.79 43.04 o 8 17 0 150.30 188.89 69.99 o 0 18 0 10.75 7.06 47.42 o 1 18 0 275.54 333.20 23.34 o 2 18 0 30.09 2.86 33.66 o 3 18 0 353.61 344.01 32.66 o 4 18 0 116.80 80.81 33.53 o 5 18 0 58.12 67.46 33.06 o 6 18 0 8.36 25.07 31.04 o 7 18 0 14.32 5.99 34.31 o 8 18 0 78.98 42.43 35.10 o 1 19 0 4795.07 4751.25 52.19 o 2 19 0 183.20 150.75 24.41 o 3 19 0 2175.43 1875.09 88.09 o 4 19 0 322.78 309.55 62.77 o 5 19 0 43.75 45.03 32.77 o 6 19 0 428.96 379.16 38.42 o 7 19 0 57.28 129.53 37.32 o 8 19 0 25.32 11.90 34.49 o 0 20 0 812.43 846.49 47.29 o 1 20 0 757.57 749.53 29.33 o 2 20 0 292.22 296.74 27.46 o 3 20 0 2954.72 2871.87 56.52 o 4 20 0 3.92 18.71 26.39 o 5 20 0 3012.50 3028.62 69.44 o 6 20 0 333.27 318.95 36.99 o 7 20 0 415.51 429.21 49.66 o 1 21 0 1044.95 1094.68 35.80 o 2 21 0 1001.19 977.52 38.63 o 3 21 0 56.81 56.90 28.51 o 4 21 0 1418.36 1362.42 43.84 o 5 21 0 3.95 14.01 28.22 o 6 21 0 622.13 635.88 43.73 o 7 21 0 0.71 58.58 36.56 o 0 22 0 1.33 15.82 38.19 o 1 22 0 1335.87 1254.08 36.07 o 2 22 0 37.76 40.38 25.20 o 3 22 0 126.24 139.87 31.18 o 4 22 0 83.77 129.72 31.16 o 5 22 0 0.76 -17.73 26.79 o 6 22 0 7.61 36.04 34.68 o 7 22 0 27.92 44.21 35.45 o 1 23 0 20.31 33.16 24.73 o 2 23 0 1175.34 1162.87 35.05 o 3 23 0 114.89 96.13 29.07 o 4 23 0 392.90 420.77 34.46 o 5 23 0 0.21 46.46 27.41 o 6 23 0 368.81 394.56 35.37 o 7 23 0 30.30 79.95 30.41 o 0 24 0 2800.50 2718.34 73.54 o 1 24 0 245.36 276.96 26.96 o 2 24 0 134.87 155.20 23.71 o 3 24 0 1896.70 1930.02 60.68 o 4 24 0 72.38 102.88 30.31 o 5 24 0 1220.23 1271.13 47.47 o 6 24 0 102.16 126.11 30.41 o 7 24 0 285.73 286.03 34.59 o 1 25 0 2577.40 2509.96 46.20 o 2 25 0 84.71 67.65 23.25 o 3 25 0 1454.38 1414.43 47.23 o 4 25 0 16.63 -21.68 30.17 o 5 25 0 82.71 126.76 30.35 o 6 25 0 37.32 40.22 32.67 o 7 25 0 12.39 62.74 31.37 o 0 26 0 38.36 21.11 35.75 o 1 26 0 63.09 45.89 22.80 o 2 26 0 148.42 180.99 25.55 o 3 26 0 137.58 128.98 31.34 o 4 26 0 18.23 18.84 30.07 o 5 26 0 23.83 13.98 30.86 o 6 26 0 97.60 138.38 33.15 o 1 27 0 172.23 199.05 28.34 o 2 27 0 1358.95 1264.71 37.51 o 3 27 0 41.83 32.75 30.08 o 4 27 0 387.74 414.53 38.02 o 5 27 0 19.81 10.13 30.97 o 6 27 0 188.46 162.19 33.02 o 0 28 0 3859.24 3647.39 169.88 o 1 28 0 153.27 183.89 36.10 o 2 28 0 4142.19 4127.85 83.60 o 3 28 0 346.32 346.11 34.48 o 4 28 0 270.95 217.06 32.89 o 5 28 0 206.06 221.49 36.22 o 6 28 0 1.08 137.53 44.55 o 1 29 0 662.58 681.55 36.47 o 2 29 0 252.87 289.48 35.18 o 3 29 0 91.26 82.66 29.99 o 4 29 0 218.10 177.93 33.61 o 5 29 0 103.63 153.67 37.21 o 6 29 0 131.21 121.38 35.84 o 0 30 0 13.56 102.97 42.19 o 1 30 0 59.47 65.91 27.26 o 2 30 0 52.75 49.10 29.71 o 3 30 0 12.62 15.90 30.64 o 4 30 0 25.98 48.48 31.85 o 5 30 0 1.55 2.28 30.63 o 1 31 0 415.57 448.80 33.63 o 2 31 0 131.74 138.99 32.55 o 3 31 0 117.51 89.80 31.75 o 4 31 0 33.13 32.89 31.10 o 5 31 0 0.27 -6.15 31.97 o 0 32 0 935.98 891.64 57.10 o 1 32 0 11.09 42.47 34.16 o 2 32 0 1036.62 973.38 52.85 o 3 32 0 259.09 285.07 38.97 o 4 32 0 53.42 76.49 32.72 o 5 32 0 58.22 -4.55 33.10 o 1 33 0 5.93 -29.76 46.21 o 2 33 0 289.26 376.36 45.63 o 3 33 0 12.95 -15.46 32.70 o 4 33 0 348.14 351.83 39.67 o 0 34 0 1.21 -14.04 81.04 o 1 34 0 54.12 78.99 36.38 o 2 34 0 0.35 30.53 36.93 o 3 34 0 57.70 77.69 33.77 o 4 34 0 18.08 106.56 47.19 o 1 35 0 234.17 278.85 40.95 o 2 35 0 4.63 12.87 38.17 o 3 35 0 248.75 261.86 36.19 o 0 36 0 190.70 122.46 73.23 o 1 36 0 36.07 51.95 37.38 o 2 36 0 2.40 -8.19 37.04 o 3 36 0 750.16 888.39 57.42 o 1 37 0 88.27 61.37 56.43 o 2 37 0 139.60 152.70 42.09 o 0 38 0 0.05 -37.22 66.03 o 1 38 0 1.53 -10.63 52.31 o -9 1 1 46.58 -29.08 51.23 o -8 1 1 395.54 405.33 31.33 o -7 1 1 20.26 28.71 23.14 o -6 1 1 1143.88 1150.77 35.75 o -5 1 1 489.52 442.56 19.64 o -4 1 1 8475.93 8788.50 51.36 o -3 1 1 8128.31 7936.71 59.26 o -2 1 1 3765.27 4136.70 72.13 o -1 1 1 7643.17 8255.13 82.84 o 0 1 1 2788.72 2858.23 37.90 o 1 1 1 234.12 282.76 12.68 o 2 1 1 60.67 51.55 9.58 o 3 1 1 262.44 273.30 21.56 o 4 1 1 5420.07 5295.18 75.55 o 5 1 1 237.86 224.47 30.40 o 6 1 1 201.56 200.44 27.74 o 7 1 1 106.86 114.69 28.86 o 8 1 1 0.21 55.03 36.43 o -9 2 1 118.55 92.51 51.36 o -8 2 1 528.72 544.70 34.63 o -7 2 1 691.86 690.13 32.57 o -6 2 1 6.99 1.01 23.06 o -5 2 1 268.42 251.80 17.85 o -4 2 1 2324.61 2419.22 40.57 o -3 2 1 3835.88 3988.41 57.36 o -2 2 1 5163.09 5509.04 62.45 o -1 2 1 438.05 489.54 17.39 o 0 2 1 21364.19 20893.32 192.07 o 1 2 1 3392.22 3704.26 27.61 o 2 2 1 927.22 966.18 18.82 o 3 2 1 7288.27 7181.73 58.94 o 4 2 1 1483.30 1533.66 41.76 o 5 2 1 2709.21 2737.41 49.93 o 6 2 1 545.48 585.82 35.53 o 7 2 1 290.21 322.94 36.75 o 8 2 1 183.93 217.76 40.07 o -9 3 1 30.99 -9.95 52.22 o -8 3 1 435.00 417.47 31.60 o -7 3 1 94.82 64.63 24.24 o -6 3 1 235.03 253.68 25.55 o -5 3 1 618.54 608.78 20.85 o -4 3 1 1999.06 2057.32 33.44 o -3 3 1 4577.25 4695.49 39.18 o -2 3 1 2145.34 2535.96 42.63 o -1 3 1 8415.35 10186.38 114.81 o 0 3 1 2469.27 2444.73 19.17 o 1 3 1 6051.40 6203.26 39.51 o 2 3 1 169.36 245.66 14.30 o 3 3 1 71.46 282.58 116.75 o 4 3 1 711.83 747.60 30.27 o 5 3 1 51.54 53.35 27.29 o 6 3 1 31.95 45.12 27.07 o 7 3 1 68.70 66.44 28.31 o 8 3 1 8.73 27.99 35.89 o -9 4 1 5.10 -46.65 46.65 o -8 4 1 191.62 178.99 29.32 o -7 4 1 136.83 126.06 26.13 o -6 4 1 694.19 695.89 31.21 o -5 4 1 1127.04 1152.14 36.73 o -4 4 1 343.22 350.99 19.17 o -3 4 1 139.84 170.49 14.70 o -2 4 1 74.19 96.88 14.52 o -1 4 1 10163.50 9739.41 70.64 o 0 4 1 11.15 17.79 12.72 o 1 4 1 543.35 348.76 11.81 o 2 4 1 527.47 621.45 16.69 o 3 4 1 182.38 169.38 19.58 o 4 4 1 378.49 420.29 28.21 o 5 4 1 111.41 116.82 28.81 o 6 4 1 63.27 70.70 26.48 o 7 4 1 224.98 202.07 30.58 o 8 4 1 12.21 62.81 35.60 o -9 5 1 380.40 371.67 56.33 o -8 5 1 336.64 348.08 31.05 o -7 5 1 666.93 661.68 33.06 o -6 5 1 84.64 98.52 21.33 o -5 5 1 212.32 183.83 27.12 o -4 5 1 502.09 520.41 21.32 o -3 5 1 1300.67 1504.63 25.99 o -2 5 1 1462.04 1574.18 23.31 o -1 5 1 256.29 313.37 12.39 o 0 5 1 1617.69 1818.15 24.40 o 1 5 1 8265.03 8068.30 75.23 o 2 5 1 727.04 715.64 22.22 o 3 5 1 0.43 14.81 17.97 o 4 5 1 5120.47 4703.62 55.85 o 5 5 1 1260.24 1287.38 38.74 o 6 5 1 484.48 471.91 31.64 o 7 5 1 241.68 292.84 36.84 o 8 5 1 43.05 91.94 38.21 o -9 6 1 75.83 23.93 51.04 o -8 6 1 298.83 289.23 30.24 o -7 6 1 1857.79 1881.47 46.44 o -6 6 1 192.11 194.50 25.84 o -5 6 1 1486.94 1629.48 42.62 o -4 6 1 4609.70 4452.53 154.86 o -3 6 1 2696.31 2928.78 39.51 o -2 6 1 21295.79 20932.45 136.55 o -1 6 1 258.02 334.78 24.73 o 0 6 1 6098.23 7551.38 57.36 o 1 6 1 151.51 176.80 19.50 o 2 6 1 2786.46 2763.52 39.51 o 3 6 1 1400.48 1358.13 33.62 o 4 6 1 1.57 1.96 24.07 o 5 6 1 315.47 331.45 32.92 o 6 6 1 78.97 105.53 26.48 o 7 6 1 35.06 45.21 32.37 o 8 6 1 272.37 340.23 44.17 o -9 7 1 307.90 292.94 70.23 o -8 7 1 233.44 216.04 34.38 o -7 7 1 940.88 977.95 37.02 o -6 7 1 6.37 32.19 26.20 o -5 7 1 58.00 75.67 27.36 o -4 7 1 18.24 20.69 16.47 o -3 7 1 4469.58 5009.31 96.17 o -2 7 1 19.00 68.59 18.32 o -1 7 1 18008.45 17203.40 131.07 o 0 7 1 414.34 441.47 15.48 o 1 7 1 3784.61 3739.30 45.40 o 2 7 1 1033.58 1069.59 26.15 o 3 7 1 167.99 167.12 20.27 o 4 7 1 2247.30 2162.07 41.96 o 5 7 1 287.49 285.33 29.48 o 6 7 1 78.85 59.22 26.24 o 7 7 1 239.12 256.78 36.19 o 8 7 1 15.29 -11.00 35.44 o -9 8 1 8.99 14.15 47.58 o -8 8 1 0.37 -0.32 32.05 o -7 8 1 9.41 48.51 25.47 o -6 8 1 491.07 461.90 33.02 o -5 8 1 116.56 161.12 29.50 o -4 8 1 710.43 743.22 23.35 o -3 8 1 258.06 345.65 60.10 o -2 8 1 13.62 25.10 12.21 o -1 8 1 1090.10 983.60 18.22 o 0 8 1 254.54 235.55 14.03 o 1 8 1 295.33 322.11 18.95 o 2 8 1 987.85 916.95 25.30 o 3 8 1 1.03 11.78 24.39 o 4 8 1 41.15 60.60 23.95 o 5 8 1 43.24 70.80 26.10 o 6 8 1 5.97 -13.10 30.30 o 7 8 1 47.85 87.02 43.73 o 8 8 1 0.02 11.43 35.09 o -9 9 1 294.76 314.55 80.44 o -8 9 1 332.38 364.22 39.81 o -7 9 1 11.09 6.41 24.31 o -6 9 1 15.16 46.33 26.70 o -5 9 1 155.97 167.64 29.54 o -4 9 1 539.57 570.58 22.68 o -3 9 1 3044.14 2960.80 38.18 o -2 9 1 530.08 486.45 17.63 o -1 9 1 13649.72 13642.09 79.37 o 0 9 1 2543.70 2567.61 26.96 o 1 9 1 4964.30 4646.21 53.03 o 2 9 1 160.70 152.73 19.94 o 3 9 1 1945.62 1747.62 42.83 o 4 9 1 1335.88 1347.35 42.02 o 5 9 1 1084.40 1074.62 36.70 o 6 9 1 32.73 37.94 31.24 o 7 9 1 135.66 151.43 35.89 o 8 9 1 0.09 -5.40 36.41 o -9 10 1 245.63 324.15 84.04 o -8 10 1 325.78 315.49 30.96 o -7 10 1 957.22 946.00 37.05 o -6 10 1 42.34 29.06 26.27 o -5 10 1 3568.34 3463.21 59.79 o -4 10 1 3345.33 3293.52 53.89 o -3 10 1 864.05 879.33 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