#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202292.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_2202292_Fobs loop_ _publ_author_name 'Bramsen, Fabienne' 'Bond, Andrew D.' 'McKenzie, Christine J.' _publ_section_title ; Hydronium pentaaquacopper(II) triperchlorate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i105 _journal_page_last i106 _journal_volume 59 _journal_year 2003 _space_group_IT_number 154 _symmetry_space_group_name_Hall 'P 32 2"' _symmetry_space_group_name_H-M 'P 32 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.1659 _cell_length_b 10.1659 _cell_length_c 13.1601 _exptl_crystal_F_000 711.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file br6106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm0305 in P3(2)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' 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 1 0 3415.18 4340.14 96.36 o -1 2 0 2842.80 3957.14 198.70 o 0 2 0 663.70 693.26 14.45 o 1 2 0 2534.57 2204.20 37.19 o 2 2 0 15279.36 14843.10 335.55 o -1 3 0 2350.53 2094.67 42.77 o 0 3 0 465.80 671.85 15.40 o 1 3 0 5260.63 4603.67 74.52 o 2 3 0 1329.87 1394.46 25.30 o 3 3 0 419.42 448.31 19.14 o -2 4 0 15453.97 15308.46 392.25 o -1 4 0 4970.15 4292.29 85.45 o 0 4 0 271.87 280.62 10.32 o 1 4 0 2467.95 2264.35 44.48 o 2 4 0 485.93 465.98 19.20 o 3 4 0 1213.04 1228.11 27.33 o 4 4 0 459.87 436.40 23.36 o -2 5 0 1274.50 1333.39 35.31 o -1 5 0 2591.56 2324.87 53.84 o 0 5 0 7.67 21.34 7.21 o 1 5 0 2558.62 2456.57 49.41 o 2 5 0 1227.62 1277.04 30.42 o 3 5 0 3673.77 3898.93 81.33 o 4 5 0 451.98 418.38 22.50 o 5 5 0 305.44 362.79 36.43 o -3 6 0 284.36 339.22 20.73 o -2 6 0 565.74 581.88 17.83 o -1 6 0 2589.70 2577.18 55.00 o 0 6 0 2827.53 2800.42 55.20 o 1 6 0 905.33 1007.04 25.90 o 2 6 0 729.62 737.20 22.73 o 3 6 0 103.68 169.82 17.34 o 4 6 0 455.69 401.12 23.43 o 5 6 0 201.94 145.99 25.85 o -3 7 0 1229.87 1285.43 33.00 o -2 7 0 1233.14 1348.42 33.53 o -1 7 0 839.25 948.56 25.69 o 0 7 0 423.08 415.81 17.34 o 1 7 0 227.03 196.76 13.97 o 2 7 0 1073.12 1154.35 41.54 o 3 7 0 790.46 716.88 40.40 o 4 7 0 4.47 -1.57 27.22 o 5 7 0 279.09 266.33 45.48 o -4 8 0 504.95 469.91 28.53 o -3 8 0 3660.31 3948.14 82.94 o -2 8 0 694.20 721.76 28.13 o -1 8 0 209.25 165.59 17.06 o 0 8 0 309.15 326.67 21.36 o 1 8 0 1048.84 1179.98 38.98 o 2 8 0 68.63 70.92 25.72 o 3 8 0 83.15 30.23 29.55 o 4 8 0 91.83 109.52 42.38 o -4 9 0 487.10 400.46 20.63 o -3 9 0 111.42 159.08 17.78 o -2 9 0 1153.61 1152.68 38.96 o -1 9 0 1025.42 1052.51 42.21 o 0 9 0 0.83 20.72 19.83 o 1 9 0 202.22 200.00 34.12 o 2 9 0 551.99 540.37 40.15 o 3 9 0 91.80 83.54 36.59 o -5 10 0 313.60 378.90 39.51 o -4 10 0 398.54 315.06 26.76 o -3 10 0 764.61 709.56 36.74 o -2 10 0 77.25 92.11 19.93 o -1 10 0 180.71 209.52 22.94 o 0 10 0 392.84 445.45 37.72 o 1 10 0 14.78 40.65 33.00 o -5 11 0 235.92 191.58 25.91 o -4 11 0 1.51 38.62 26.05 o -3 11 0 86.67 78.98 27.32 o -2 11 0 563.42 539.39 35.63 o -1 11 0 20.21 110.48 46.81 o 0 11 0 582.18 742.26 86.89 o -6 12 0 345.97 347.42 46.28 o -5 12 0 261.77 290.67 31.50 o -4 12 0 59.90 100.50 29.10 o -3 12 0 110.08 99.25 30.76 o 1 1 1 1945.84 1849.71 33.91 o -3 2 1 4114.07 4278.19 78.87 o -2 2 1 784.12 701.41 13.54 o -1 2 1 1991.42 1955.28 37.05 o 0 2 1 52974.12 51774.02 1011.84 o 1 2 1 3591.74 3458.55 59.85 o 2 2 1 282.91 258.10 8.79 o -5 3 1 703.32 732.62 17.52 o -4 3 1 5127.23 5136.35 83.02 o -3 3 1 1663.32 1432.56 26.19 o -2 3 1 4845.32 4858.76 93.59 o -1 3 1 3467.47 3287.61 64.83 o 0 3 1 211.37 367.92 11.44 o 1 3 1 1772.88 1667.92 32.54 o 2 3 1 821.38 753.06 18.27 o 3 3 1 3817.73 3662.63 62.03 o -7 4 1 173.53 190.44 10.43 o -6 4 1 99.27 83.86 7.14 o -5 4 1 339.07 324.74 10.76 o -4 4 1 8278.48 7484.30 129.88 o -3 4 1 4748.68 4844.25 95.00 o -2 4 1 369.74 311.17 13.40 o -1 4 1 1718.13 1629.34 35.35 o 0 4 1 335.90 252.99 10.40 o 1 4 1 1660.36 1515.64 31.40 o 2 4 1 3483.37 3484.96 66.63 o 3 4 1 600.57 620.40 19.19 o 4 4 1 591.30 552.51 21.79 o -9 5 1 1.52 4.36 15.84 o -8 5 1 2977.97 3042.59 61.30 o -7 5 1 135.44 141.47 9.28 o -6 5 1 734.89 687.29 18.90 o -5 5 1 1735.06 2027.53 40.55 o -4 5 1 268.62 271.17 11.02 o -3 5 1 844.58 886.93 23.92 o -2 5 1 801.39 762.43 18.66 o -1 5 1 1526.51 1445.80 37.75 o 0 5 1 609.96 818.86 20.87 o 1 5 1 2651.10 2471.80 49.95 o 2 5 1 890.18 858.03 23.52 o 3 5 1 1047.14 1169.74 32.21 o 4 5 1 315.37 304.45 20.25 o 5 5 1 836.35 913.09 45.29 o -11 6 1 50.39 12.91 39.40 o -10 6 1 539.21 595.38 36.80 o -9 6 1 249.89 210.86 16.59 o -8 6 1 0.86 -7.65 11.46 o -7 6 1 867.40 900.52 24.60 o -6 6 1 233.72 202.24 12.82 o -5 6 1 587.37 622.21 25.07 o -4 6 1 170.70 126.31 10.86 o -3 6 1 3588.83 3412.23 72.61 o -2 6 1 3543.35 3667.96 67.39 o -1 6 1 2622.47 2594.33 54.55 o 0 6 1 790.48 723.86 21.04 o 1 6 1 204.43 208.22 14.49 o 2 6 1 62.64 50.34 11.58 o 3 6 1 531.45 521.98 25.34 o 4 6 1 102.46 118.97 19.01 o 5 6 1 111.40 115.55 22.29 o 6 6 1 52.93 53.45 40.75 o -12 7 1 388.41 327.01 44.77 o -11 7 1 276.71 325.13 41.88 o -10 7 1 223.74 197.73 26.04 o -9 7 1 433.66 439.73 23.56 o -8 7 1 1330.67 1396.38 41.22 o -7 7 1 356.20 347.03 20.61 o -6 7 1 872.31 960.46 32.23 o -5 7 1 169.69 185.62 14.22 o -4 7 1 140.17 120.25 11.57 o -3 7 1 595.87 590.11 20.55 o -2 7 1 984.27 949.29 28.42 o -1 7 1 235.18 225.75 12.89 o 0 7 1 3231.42 2974.50 60.08 o 1 7 1 1768.23 1968.35 44.44 o 2 7 1 0.04 -7.47 16.35 o 3 7 1 781.54 857.69 34.24 o 4 7 1 230.85 253.81 30.83 o 5 7 1 211.39 152.90 57.93 o -12 8 1 338.17 313.98 46.65 o -11 8 1 357.95 356.27 108.78 o -10 8 1 290.04 320.01 55.74 o -9 8 1 15.81 13.14 17.28 o -8 8 1 590.13 522.26 26.15 o -7 8 1 1329.83 1335.48 41.23 o -6 8 1 0.76 -13.89 13.89 o -5 8 1 3065.48 3076.11 67.50 o -4 8 1 554.17 553.86 21.57 o -3 8 1 957.74 1093.93 31.73 o -2 8 1 39.51 12.41 14.37 o -1 8 1 1867.29 2080.12 49.73 o 0 8 1 25.95 43.34 21.26 o 1 8 1 305.02 292.71 28.44 o 2 8 1 505.66 529.08 36.49 o 3 8 1 42.28 57.17 29.03 o 4 8 1 47.69 24.01 34.43 o -12 9 1 63.09 52.27 43.05 o -11 9 1 45.70 79.14 31.23 o -10 9 1 753.58 853.83 39.78 o -9 9 1 1543.77 1333.11 44.20 o -8 9 1 15.04 16.65 18.18 o -7 9 1 464.12 413.05 24.57 o -6 9 1 245.76 208.15 27.55 o -5 9 1 7.18 13.49 15.24 o -4 9 1 382.81 409.67 22.94 o -3 9 1 499.27 529.56 33.73 o -2 9 1 1.20 9.58 17.16 o -1 9 1 296.62 321.35 22.26 o 0 9 1 930.39 918.05 39.85 o 1 9 1 34.71 15.90 29.15 o 2 9 1 593.13 474.78 38.18 o 3 9 1 180.18 206.66 36.55 o -11 10 1 10.95 -9.12 33.31 o -10 10 1 3.03 13.14 29.12 o -9 10 1 750.82 848.52 55.32 o -8 10 1 263.26 213.54 25.58 o -7 10 1 212.31 190.66 23.54 o -6 10 1 467.16 465.77 31.89 o -5 10 1 826.66 757.29 41.32 o -4 10 1 105.24 130.28 22.12 o -3 10 1 731.40 766.86 32.82 o -2 10 1 445.00 476.70 27.61 o -1 10 1 31.85 54.39 21.26 o 0 10 1 38.68 73.49 30.88 o 1 10 1 211.19 199.98 34.03 o -10 11 1 7.75 -15.14 32.78 o -9 11 1 37.26 49.33 26.83 o -8 11 1 356.54 339.06 30.65 o -7 11 1 326.79 487.00 32.17 o -6 11 1 37.82 81.87 24.76 o -5 11 1 142.19 119.58 24.93 o -4 11 1 273.96 249.40 27.58 o -3 11 1 43.00 86.33 25.35 o -2 11 1 618.38 583.07 76.35 o -1 11 1 212.90 175.77 42.10 o -9 12 1 54.11 39.61 30.86 o -8 12 1 335.55 318.76 33.70 o -7 12 1 378.40 337.43 32.57 o -6 12 1 32.69 15.05 28.40 o -5 12 1 219.15 212.35 40.59 o -4 12 1 40.76 18.01 28.01 o -3 12 1 174.79 163.31 31.49 o -1 1 2 1201.57 1274.61 25.55 o 0 1 2 1191.04 1364.45 26.66 o 1 1 2 858.72 865.56 16.96 o -3 2 2 535.13 565.68 16.04 o -2 2 2 51578.57 50814.30 848.65 o -1 2 2 832.54 855.87 18.88 o 0 2 2 35.31 14.62 4.07 o 1 2 2 7565.28 7644.14 136.55 o 2 2 2 122.61 147.22 6.71 o -5 3 2 1191.81 1213.45 25.36 o -4 3 2 872.16 878.02 19.07 o -3 3 2 6491.17 6471.15 104.90 o -2 3 2 441.73 477.32 15.07 o -1 3 2 8359.77 8346.64 137.32 o 0 3 2 287.26 323.21 12.03 o 1 3 2 2259.17 2428.83 45.68 o 2 3 2 2513.55 2553.62 58.95 o 3 3 2 5588.24 5276.01 92.08 o -7 4 2 411.92 378.51 17.22 o -6 4 2 2843.13 2687.41 58.38 o -5 4 2 1153.29 1089.32 25.98 o -4 4 2 232.94 176.33 7.61 o -3 4 2 985.26 993.21 25.46 o -2 4 2 138.16 154.73 8.05 o -1 4 2 2290.37 2433.63 49.79 o 0 4 2 8036.72 8429.86 157.27 o 1 4 2 1257.17 1329.23 28.19 o 2 4 2 1071.24 1086.67 25.93 o 3 4 2 1178.26 1198.74 28.34 o 4 4 2 192.85 163.44 19.09 o -9 5 2 91.06 114.07 15.19 o -8 5 2 732.21 709.37 24.14 o -7 5 2 758.49 808.53 23.01 o -6 5 2 2393.27 2366.09 44.66 o -5 5 2 2488.81 2737.32 60.30 o -4 5 2 1167.06 1097.64 23.89 o -3 5 2 1140.41 1127.21 30.90 o -2 5 2 2471.47 2527.06 48.60 o -1 5 2 1193.70 1233.11 30.36 o 0 5 2 668.00 797.05 29.09 o 1 5 2 2846.44 2604.11 50.59 o 2 5 2 700.31 671.39 20.93 o 3 5 2 2341.86 2207.51 51.46 o 4 5 2 125.59 105.75 15.61 o 5 5 2 1426.67 1567.12 46.66 o -11 6 2 311.92 403.17 34.37 o -10 6 2 147.97 110.57 25.31 o -9 6 2 757.15 794.73 36.10 o -8 6 2 723.95 742.79 31.26 o -7 6 2 190.13 200.82 12.21 o -6 6 2 38.30 38.42 8.70 o -5 6 2 2431.22 2416.20 46.96 o -4 6 2 2955.47 2726.74 63.62 o -3 6 2 5230.00 4939.31 101.23 o -2 6 2 1208.23 1171.74 26.57 o -1 6 2 2642.17 2468.32 54.46 o 0 6 2 507.47 501.29 17.57 o 1 6 2 2114.86 2109.31 44.48 o 2 6 2 241.04 282.07 18.35 o 3 6 2 126.86 145.46 17.34 o 4 6 2 619.73 673.74 39.69 o 5 6 2 2.23 -4.09 30.33 o 6 6 2 58.45 52.50 61.63 o -12 7 2 197.10 215.79 44.53 o -11 7 2 217.36 199.33 39.72 o -10 7 2 659.24 691.51 51.33 o -9 7 2 88.30 66.58 23.36 o -8 7 2 1614.73 1708.45 48.25 o -7 7 2 1426.67 1322.46 39.54 o -6 7 2 232.46 231.30 16.22 o -5 7 2 814.90 877.66 34.35 o -4 7 2 387.81 347.91 18.61 o -3 7 2 1183.42 1121.78 30.69 o -2 7 2 802.13 784.32 21.37 o -1 7 2 1970.77 2033.87 44.48 o 0 7 2 755.26 749.36 23.39 o 1 7 2 2035.30 1867.89 42.49 o 2 7 2 430.69 410.11 23.41 o 3 7 2 132.77 140.89 20.19 o 4 7 2 263.61 258.06 28.50 o 5 7 2 232.42 154.24 60.62 o -12 8 2 58.75 -14.99 42.67 o -11 8 2 103.38 51.19 37.15 o -10 8 2 437.25 500.11 45.72 o -9 8 2 92.49 71.30 18.38 o -8 8 2 15.34 48.86 16.42 o -7 8 2 1691.19 1734.94 48.88 o -6 8 2 662.43 649.01 27.14 o -5 8 2 684.80 648.21 26.65 o -4 8 2 170.59 135.99 15.50 o -3 8 2 2439.33 2233.73 57.92 o -2 8 2 249.51 299.98 16.44 o -1 8 2 2035.87 1887.65 42.77 o 0 8 2 1593.87 1501.44 37.33 o 1 8 2 18.32 73.26 20.77 o 2 8 2 234.78 224.04 28.74 o 3 8 2 215.69 250.45 35.90 o 4 8 2 246.38 251.26 76.05 o -12 9 2 375.19 371.19 52.87 o -11 9 2 439.18 385.31 56.92 o -10 9 2 61.07 96.53 22.21 o -9 9 2 724.87 659.94 39.73 o -8 9 2 91.73 51.67 21.43 o -7 9 2 108.94 84.70 20.42 o -6 9 2 824.16 910.48 38.82 o -5 9 2 68.00 59.99 16.18 o -4 9 2 139.68 99.43 16.34 o -3 9 2 108.00 114.77 17.33 o -2 9 2 468.28 494.65 26.14 o -1 9 2 22.40 28.23 18.09 o 0 9 2 1268.52 1090.30 50.67 o 1 9 2 424.78 449.16 35.52 o 2 9 2 4.60 7.96 30.62 o 3 9 2 95.50 83.91 35.02 o -11 10 2 369.89 251.76 46.87 o -10 10 2 67.08 67.57 27.16 o -9 10 2 69.35 134.66 25.90 o -8 10 2 383.41 457.46 31.96 o -7 10 2 628.83 615.26 35.77 o -6 10 2 160.44 134.95 20.21 o -5 10 2 1430.93 1490.35 47.93 o -4 10 2 534.52 471.01 27.24 o -3 10 2 140.64 136.46 20.37 o -2 10 2 212.32 203.80 21.68 o -1 10 2 420.69 456.20 35.87 o 0 10 2 18.97 54.90 31.04 o 1 10 2 22.87 73.11 34.38 o -10 11 2 359.06 288.05 39.18 o -9 11 2 463.45 461.35 34.60 o -8 11 2 114.29 88.04 31.40 o -7 11 2 218.24 228.05 27.71 o -6 11 2 366.01 456.59 46.57 o -5 11 2 8.88 25.74 23.50 o -4 11 2 311.83 296.54 31.55 o -3 11 2 218.16 205.10 23.94 o -2 11 2 1.79 -11.10 26.79 o -1 11 2 16.92 15.29 33.81 o -9 12 2 375.60 356.42 36.09 o -8 12 2 47.75 58.26 29.58 o -7 12 2 222.95 230.69 52.69 o -6 12 2 34.23 47.85 28.57 o -5 12 2 212.79 150.74 30.24 o -4 12 2 243.69 215.28 31.29 o -3 12 2 78.86 66.55 34.63 o 0 0 3 72008.97 67355.53 2883.49 o -1 1 3 1590.52 1636.11 35.45 o 0 1 3 244.21 251.10 9.99 o 1 1 3 6789.09 6177.91 118.11 o -3 2 3 1035.92 990.86 23.02 o -2 2 3 318.38 468.17 12.54 o -1 2 3 5830.02 5517.08 131.79 o 0 2 3 4568.96 4611.41 80.29 o 1 2 3 933.02 986.35 26.75 o 2 2 3 3334.35 3459.62 91.49 o -5 3 3 2789.70 2831.05 57.23 o -4 3 3 1452.76 1329.17 27.72 o -3 3 3 2550.60 2340.70 43.56 o -2 3 3 1060.86 1008.72 25.71 o -1 3 3 853.38 862.06 23.69 o 0 3 3 653.08 676.27 17.32 o 1 3 3 2130.28 2017.36 38.11 o 2 3 3 197.19 150.15 8.08 o 3 3 3 1597.18 1608.96 38.43 o -7 4 3 374.11 433.03 18.61 o -6 4 3 163.68 195.91 11.74 o -5 4 3 2431.12 2558.82 50.02 o -4 4 3 810.71 770.08 17.95 o -3 4 3 1488.18 1325.20 33.98 o -2 4 3 3042.19 3171.29 71.75 o -1 4 3 2014.62 1895.99 41.50 o 0 4 3 3537.24 3660.23 72.31 o 1 4 3 2025.36 2120.70 42.40 o 2 4 3 179.20 159.81 9.60 o 3 4 3 861.10 998.30 27.76 o 4 4 3 9.84 14.67 12.66 o -9 5 3 211.55 241.48 22.64 o -8 5 3 2767.96 3036.00 66.67 o -7 5 3 709.36 846.33 25.89 o -6 5 3 2174.55 2108.73 42.67 o -5 5 3 696.73 704.52 23.49 o -4 5 3 2555.45 2684.53 60.79 o -3 5 3 2734.24 2670.26 62.60 o -2 5 3 295.96 232.00 11.65 o -1 5 3 2163.55 2160.06 46.35 o 0 5 3 1.46 0.87 8.06 o 1 5 3 3189.22 3209.08 63.21 o 2 5 3 901.43 898.60 23.11 o 3 5 3 3700.86 3935.74 82.18 o 4 5 3 165.25 194.80 16.90 o 5 5 3 323.82 425.75 44.94 o -11 6 3 304.19 357.38 34.71 o -10 6 3 647.77 611.62 33.41 o -9 6 3 142.07 169.86 21.03 o -8 6 3 305.15 351.28 22.79 o -7 6 3 986.23 1059.01 33.17 o -6 6 3 11.77 20.33 11.37 o -5 6 3 2165.64 2054.68 51.81 o -4 6 3 207.88 202.00 17.86 o -3 6 3 1340.40 1327.84 44.17 o -2 6 3 189.94 167.01 9.80 o -1 6 3 3425.82 3423.34 68.99 o 0 6 3 955.95 968.05 25.46 o 1 6 3 1158.43 1333.61 31.34 o 2 6 3 1552.32 1746.28 47.85 o 3 6 3 34.11 19.15 20.33 o 4 6 3 248.54 233.71 25.33 o 5 6 3 69.66 45.82 29.84 o 6 6 3 394.92 481.44 39.49 o -12 7 3 190.96 151.50 42.94 o -11 7 3 37.54 104.55 54.89 o -10 7 3 1206.36 1102.50 55.64 o -9 7 3 623.38 615.44 40.45 o -8 7 3 44.63 25.70 18.36 o -7 7 3 406.21 453.49 22.68 o -6 7 3 893.57 911.07 31.73 o -5 7 3 819.67 978.88 30.41 o -4 7 3 427.76 454.70 19.70 o -3 7 3 776.22 825.31 29.74 o -2 7 3 818.67 733.37 24.99 o -1 7 3 1071.66 1196.01 33.25 o 0 7 3 302.70 295.96 15.43 o 1 7 3 275.87 332.35 20.87 o 2 7 3 1074.66 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