#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013762.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_2013762_Fobs loop_ _publ_author_name 'Ross II, C. R.' 'Bauer, M. R.' 'Nielson, R. M.' 'Abrahams, S. C.' _publ_section_title ; Bis[aminoguanidinium(1+)] hexafluorozirconate(IV): redeterminations and normal probability analysis ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m24 _journal_page_last m26 _journal_volume 60 _journal_year 2004 _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 99.606 _cell_angle_gamma 90.000 _cell_length_a 6.3705 _cell_length_b 6.3288 _cell_length_c 14.5630 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7122 _[local]_cod_data_source_file fg1714Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG2 6FZR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.05 _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 5075.26 5821.19 123.73 o 2 0 0 1934.68 2017.12 43.08 o 3 0 0 1807.10 2001.25 42.94 o 4 0 0 713.87 728.22 16.14 o 5 0 0 648.75 674.89 15.21 o 6 0 0 223.18 241.99 6.24 o 7 0 0 789.77 839.34 19.29 o 8 0 0 331.95 326.48 8.76 o 1 1 0 96.94 89.54 5.77 o 2 1 0 857.72 929.98 14.25 o 3 1 0 932.63 972.65 15.01 o 4 1 0 4.76 7.52 2.00 o 5 1 0 144.43 134.08 2.66 o 6 1 0 55.22 52.47 1.14 o 7 1 0 0.58 -0.03 0.31 o 8 1 0 3.46 3.37 1.13 o 0 2 0 22815.67 18205.20 471.44 o 1 2 0 846.93 760.08 11.69 o 2 2 0 2990.70 2804.46 42.42 o 3 2 0 3023.96 2986.47 45.40 o 4 2 0 1097.97 1101.93 17.14 o 5 2 0 1202.69 1218.93 19.07 o 6 2 0 607.62 622.93 10.28 o 7 2 0 531.47 550.53 9.42 o 8 2 0 110.41 106.47 2.23 o 1 3 0 835.29 838.03 12.95 o 2 3 0 8.53 10.53 0.27 o 3 3 0 3.15 2.86 0.17 o 4 3 0 143.89 148.51 2.92 o 5 3 0 5.99 6.78 0.21 o 6 3 0 0.09 -0.01 0.19 o 7 3 0 25.73 25.98 0.60 o 8 3 0 5.30 6.03 0.41 o 0 4 0 6029.12 5530.82 118.01 o 1 4 0 1864.66 1764.48 26.97 o 2 4 0 1699.23 1658.74 25.52 o 3 4 0 665.44 668.70 10.76 o 4 4 0 118.03 123.56 2.52 o 5 4 0 388.38 385.52 6.79 o 6 4 0 453.45 462.46 8.14 o 7 4 0 318.55 317.86 6.25 o 1 5 0 9.18 9.75 0.23 o 2 5 0 93.17 97.21 2.04 o 3 5 0 3.72 4.32 0.17 o 4 5 0 76.97 74.31 1.58 o 5 5 0 1.54 2.27 0.39 o 6 5 0 28.87 28.47 0.59 o 7 5 0 0.90 0.27 0.44 o 0 6 0 1156.89 1141.10 25.56 o 1 6 0 482.42 463.81 7.86 o 2 6 0 288.04 279.82 5.17 o 3 6 0 395.56 392.43 6.95 o 4 6 0 304.21 304.51 5.77 o 5 6 0 210.06 205.53 4.11 o 6 6 0 126.03 124.75 2.67 o 1 7 0 16.02 17.12 0.39 o 2 7 0 4.08 4.66 0.23 o 3 7 0 2.77 2.92 0.52 o 4 7 0 14.07 13.32 0.38 o 5 7 0 1.04 1.54 0.68 o 0 8 0 200.00 203.07 5.89 o 1 8 0 142.57 138.97 2.96 o 2 8 0 75.25 78.73 1.72 o 3 8 0 108.71 112.65 2.42 o -8 1 1 390.58 392.82 7.20 o -7 1 1 866.37 836.77 13.66 o -6 1 1 272.48 278.45 5.04 o -5 1 1 691.91 744.23 11.89 o -4 1 1 271.40 249.16 4.27 o -3 1 1 1246.16 1237.51 18.97 o -2 1 1 3680.48 3512.03 53.27 o -1 1 1 2492.18 2411.66 62.46 o 0 1 1 3273.89 2852.01 101.93 o 1 1 1 13257.62 8582.19 1671.44 o 2 1 1 5.72 3.69 0.17 o 3 1 1 750.66 745.26 11.55 o 4 1 1 4129.76 4300.73 65.06 o 5 1 1 2044.76 2048.79 31.46 o 6 1 1 1160.84 1162.49 18.33 o 7 1 1 380.66 383.99 6.82 o 8 1 1 454.95 440.12 8.53 o -8 2 1 0.07 0.20 0.41 o -7 2 1 10.38 10.37 0.30 o -6 2 1 43.71 43.76 0.91 o -5 2 1 113.21 119.06 2.44 o -4 2 1 0.08 0.28 0.20 o -3 2 1 16.86 14.63 0.32 o -2 2 1 4.07 4.62 0.32 o -1 2 1 441.28 495.91 8.05 o 0 2 1 1957.40 1832.80 32.71 o 1 2 1 958.47 873.18 63.32 o 2 2 1 9.81 11.12 1.63 o 3 2 1 43.31 50.25 1.09 o 4 2 1 0.38 0.89 0.45 o 5 2 1 101.71 104.18 2.33 o 6 2 1 3.73 2.73 0.64 o 7 2 1 34.83 36.95 0.80 o 8 2 1 0.00 -0.96 1.11 o -8 3 1 212.67 215.16 4.42 o -7 3 1 508.18 490.74 8.68 o -6 3 1 427.78 437.14 7.64 o -5 3 1 412.06 419.04 7.19 o -4 3 1 8.00 7.47 0.19 o -3 3 1 346.17 374.61 6.20 o -2 3 1 4790.12 4614.74 69.64 o -1 3 1 3094.56 3054.90 46.19 o 0 3 1 1411.46 1375.52 21.02 o 1 3 1 5531.47 5229.89 78.94 o 2 3 1 1464.56 1460.08 22.55 o 3 3 1 625.18 627.26 10.01 o 4 3 1 803.68 842.55 13.33 o 5 3 1 801.45 800.98 12.87 o 6 3 1 884.88 873.54 14.16 o 7 3 1 305.64 309.00 6.58 o 8 3 1 217.78 221.68 4.55 o -7 4 1 31.55 32.62 0.67 o -6 4 1 1.06 1.11 0.25 o -5 4 1 15.21 16.86 0.37 o -4 4 1 32.15 34.20 1.11 o -3 4 1 6.11 6.80 0.18 o -2 4 1 120.15 114.27 2.30 o -1 4 1 420.68 388.25 6.42 o 0 4 1 623.02 610.61 9.69 o 1 4 1 74.87 69.75 1.46 o 2 4 1 248.93 235.71 4.17 o 3 4 1 9.68 10.07 0.23 o 4 4 1 8.81 9.85 0.25 o 5 4 1 9.15 10.01 0.28 o 6 4 1 17.81 18.07 0.56 o 7 4 1 1.21 1.65 0.25 o -7 5 1 179.38 178.79 3.77 o -6 5 1 245.85 242.87 4.95 o -5 5 1 441.87 447.41 7.89 o -4 5 1 264.81 266.67 4.99 o -3 5 1 492.49 487.14 8.18 o -2 5 1 1135.03 1099.81 17.34 o -1 5 1 602.45 603.03 9.80 o 0 5 1 281.67 294.03 5.13 o 1 5 1 824.14 830.10 13.27 o 2 5 1 372.47 389.18 6.65 o 3 5 1 347.70 345.62 6.07 o 4 5 1 771.68 763.92 15.28 o 5 5 1 665.82 680.30 11.82 o 6 5 1 409.90 405.41 11.26 o 7 5 1 144.48 149.50 3.32 o -6 6 1 9.17 9.33 0.35 o -5 6 1 0.35 0.46 0.24 o -4 6 1 10.13 10.25 0.30 o -3 6 1 94.81 92.93 1.95 o -2 6 1 16.85 19.92 0.60 o -1 6 1 15.71 15.73 0.36 o 0 6 1 231.99 212.03 4.95 o 1 6 1 0.39 0.41 0.48 o 2 6 1 7.73 8.41 0.23 o 3 6 1 56.96 57.20 1.85 o 4 6 1 0.01 0.22 0.96 o 5 6 1 1.05 0.76 0.71 o 6 6 1 2.00 0.39 0.89 o -5 7 1 70.31 71.99 1.54 o -4 7 1 85.96 85.89 1.81 o -3 7 1 122.92 128.13 2.71 o -2 7 1 224.32 226.71 4.54 o -1 7 1 333.66 344.74 6.30 o 0 7 1 485.03 496.48 8.56 o 1 7 1 464.26 465.13 8.13 o 2 7 1 155.70 153.88 3.19 o 3 7 1 91.81 93.19 1.95 o 4 7 1 180.17 179.44 6.84 o 5 7 1 108.35 109.89 2.42 o -3 8 1 0.04 -0.12 0.69 o -2 8 1 15.63 16.33 0.40 o -1 8 1 13.00 12.76 0.35 o 0 8 1 46.17 43.74 0.96 o 1 8 1 0.61 0.19 0.91 o 2 8 1 1.47 2.31 0.24 o 3 8 1 3.69 4.64 0.29 o -8 0 2 590.64 597.83 20.38 o -7 0 2 860.00 884.61 28.73 o -6 0 2 924.13 870.12 27.79 o -5 0 2 7.47 11.88 0.51 o -4 0 2 3548.14 3898.65 117.86 o -3 0 2 319.04 286.24 9.26 o -2 0 2 3352.30 3550.87 106.78 o -1 0 2 11138.33 11792.51 354.17 o 0 0 2 3203.99 3719.85 112.14 o 1 0 2 4016.29 4336.11 130.40 o 2 0 2 2.31 6.88 0.30 o 3 0 2 1213.78 1200.08 36.96 o 4 0 2 545.27 545.22 17.51 o 5 0 2 1689.14 1778.65 54.83 o 6 0 2 589.91 584.28 19.28 o 7 0 2 205.19 198.31 7.98 o 8 0 2 364.31 363.09 13.48 o -8 1 2 3.14 4.31 3.09 o -7 1 2 0.74 0.82 0.87 o -6 1 2 9.30 10.02 1.21 o -5 1 2 160.64 168.47 4.61 o -4 1 2 13.41 10.07 0.32 o -3 1 2 839.18 907.41 19.89 o -2 1 2 1111.68 1225.63 26.50 o -1 1 2 63.82 76.40 1.89 o 0 1 2 21.98 20.12 0.59 o 1 1 2 2.91 3.24 0.15 o 2 1 2 53.95 52.25 1.48 o 3 1 2 796.16 826.87 18.14 o 4 1 2 79.15 77.97 2.25 o 5 1 2 17.52 17.24 0.51 o 6 1 2 26.02 24.33 0.72 o 7 1 2 1.88 2.58 0.62 o 8 1 2 0.67 0.75 0.77 o -8 2 2 222.80 229.87 6.85 o -7 2 2 402.15 415.37 10.51 o -6 2 2 1117.88 1083.54 24.33 o -5 2 2 402.22 436.15 10.36 o -4 2 2 3311.37 3482.99 74.83 o -3 2 2 1500.70 1531.73 33.21 o -2 2 2 5905.69 5923.64 217.17 o -1 2 2 5874.06 5670.23 178.63 o 0 2 2 360.19 362.65 8.10 o 1 2 2 14.71 23.62 0.72 o 2 2 2 161.92 153.85 4.76 o 3 2 2 2101.97 2040.22 44.04 o 4 2 2 878.90 872.11 19.35 o 5 2 2 2011.06 2047.89 44.54 o 6 2 2 1040.35 1035.71 23.33 o 7 2 2 234.55 218.26 6.19 o 8 2 2 161.45 162.74 4.92 o -8 3 2 4.27 5.26 0.46 o -7 3 2 0.32 0.34 0.31 o -6 3 2 29.34 31.09 0.92 o -5 3 2 8.17 7.30 0.31 o -4 3 2 22.57 25.64 1.04 o -3 3 2 53.79 58.83 1.74 o -2 3 2 77.54 84.47 6.86 o -1 3 2 272.70 282.40 6.61 o 0 3 2 11.84 10.35 0.40 o 1 3 2 1.80 4.71 2.19 o 2 3 2 382.48 400.43 9.18 o 3 3 2 25.61 26.62 0.78 o 4 3 2 41.33 41.11 1.24 o 5 3 2 11.84 10.80 0.37 o 6 3 2 15.44 14.15 0.47 o 7 3 2 5.08 5.51 0.36 o 8 3 2 14.58 14.55 0.68 o -7 4 2 274.13 281.50 7.99 o -6 4 2 684.44 677.72 16.09 o -5 4 2 300.60 310.26 7.93 o -4 4 2 490.11 502.01 11.84 o -3 4 2 219.39 247.30 6.28 o -2 4 2 2174.57 2231.28 48.18 o -1 4 2 3548.27 3619.61 77.69 o 0 4 2 351.40 360.67 8.44 o 1 4 2 467.33 478.15 10.98 o 2 4 2 1116.48 1112.27 24.51 o 3 4 2 775.44 761.95 17.19 o 4 4 2 109.48 101.01 3.09 o 5 4 2 577.05 573.41 15.48 o 6 4 2 521.60 512.94 12.69 o 7 4 2 169.93 158.90 5.18 o -7 5 2 23.10 21.63 0.73 o -6 5 2 11.43 11.64 0.93 o -5 5 2 2.43 3.55 0.32 o -4 5 2 33.91 32.86 1.14 o -3 5 2 1.96 4.10 1.61 o -2 5 2 0.86 1.02 0.61 o -1 5 2 137.30 134.49 6.80 o 0 5 2 88.58 87.18 2.64 o 1 5 2 301.95 301.98 7.44 o 2 5 2 5.63 5.28 0.47 o 3 5 2 18.05 18.93 0.59 o 4 5 2 18.78 19.37 0.88 o 5 5 2 33.37 36.09 1.10 o 6 5 2 0.11 0.03 0.58 o 7 5 2 13.38 12.80 0.55 o -6 6 2 127.80 133.46 4.02 o -5 6 2 153.54 152.35 4.57 o -4 6 2 404.13 412.98 10.44 o -3 6 2 384.48 398.00 9.91 o -2 6 2 487.90 495.62 11.92 o -1 6 2 646.15 644.90 15.03 o 0 6 2 323.01 320.78 8.13 o 1 6 2 206.66 211.64 5.78 o 2 6 2 286.24 286.11 7.39 o 3 6 2 285.92 292.03 7.61 o 4 6 2 255.10 244.78 6.95 o 5 6 2 342.60 334.45 9.06 o 6 6 2 144.35 150.21 6.27 o -5 7 2 1.04 2.21 0.37 o -4 7 2 21.61 20.68 0.62 o -3 7 2 7.31 9.18 0.41 o -2 7 2 3.45 5.02 0.80 o -1 7 2 1.02 1.35 0.58 o 0 7 2 11.77 10.93 0.45 o 1 7 2 39.35 35.51 1.08 o 2 7 2 5.18 6.08 0.34 o 3 7 2 11.69 9.79 0.62 o 4 7 2 0.23 -1.49 1.49 o 5 7 2 15.34 15.72 0.60 o -3 8 2 129.88 136.63 4.31 o -2 8 2 104.88 109.42 3.23 o -1 8 2 143.66 138.84 6.82 o 0 8 2 136.58 133.79 4.10 o 1 8 2 82.12 80.68 2.38 o 2 8 2 93.68 92.21 2.78 o 3 8 2 76.94 77.09 3.68 o -8 1 3 403.82 423.99 10.94 o -7 1 3 299.97 341.13 8.85 o -6 1 3 300.88 321.28 9.29 o -5 1 3 1021.70 1032.16 29.20 o -4 1 3 2832.24 2873.72 81.59 o -3 1 3 11620.72 11560.19 246.31 o -2 1 3 3830.08 3806.15 81.19 o -1 1 3 4755.37 4580.64 97.74 o 0 1 3 7869.93 7914.17 174.50 o 1 1 3 637.79 565.31 12.36 o 2 1 3 1076.92 1010.93 21.93 o 3 1 3 1474.23 1482.56 32.17 o 4 1 3 4282.37 4392.20 94.13 o 5 1 3 304.30 310.39 7.58 o 6 1 3 439.78 440.62 10.67 o 7 1 3 236.45 242.74 6.70 o 8 1 3 41.12 38.45 1.14 o -8 2 3 3.20 4.54 0.42 o -7 2 3 6.04 6.27 0.83 o -6 2 3 10.04 12.85 0.43 o -5 2 3 0.45 0.51 0.28 o -4 2 3 197.05 198.46 5.34 o -3 2 3 265.28 303.37 7.11 o -2 2 3 7.10 10.95 0.32 o -1 2 3 766.58 780.04 17.05 o 0 2 3 328.02 327.06 7.36 o 1 2 3 620.58 601.77 13.22 o 2 2 3 698.67 687.77 15.17 o 3 2 3 10.35 12.65 0.38 o 4 2 3 22.64 22.06 0.66 o 5 2 3 33.14 31.87 0.93 o 6 2 3 0.79 1.64 0.69 o 7 2 3 7.78 8.52 0.45 o 8 2 3 1.15 -1.13 1.13 o -8 3 3 253.51 267.79 9.94 o -7 3 3 161.75 166.65 4.88 o -6 3 3 402.90 414.71 10.34 o -5 3 3 865.17 856.11 19.42 o -4 3 3 553.57 589.07 13.49 o -3 3 3 2325.93 2414.62 53.76 o -2 3 3 3631.36 3574.69 76.37 o -1 3 3 4483.37 4352.43 98.63 o 0 3 3 2663.25 2545.47 54.50 o 1 3 3 600.74 499.11 11.23 o 2 3 3 2149.06 2021.87 43.75 o 3 3 3 2052.59 1992.37 43.24 o 4 3 3 1185.29 1174.72 25.93 o 5 3 3 51.44 53.45 1.62 o 6 3 3 361.91 354.35 9.05 o 7 3 3 218.39 206.43 5.94 o -7 4 3 22.33 20.92 0.68 o -6 4 3 62.85 59.44 1.84 o -5 4 3 4.30 4.33 0.29 o -4 4 3 26.77 28.32 0.83 o -3 4 3 99.75 104.30 3.16 o -2 4 3 1.01 2.38 0.19 o -1 4 3 65.23 60.50 1.85 o 0 4 3 111.53 107.62 3.04 o 1 4 3 10.41 11.73 0.35 o 2 4 3 0.74 0.62 0.49 o 3 4 3 22.73 24.87 0.76 o 4 4 3 47.49 46.98 1.41 o 5 4 3 1.15 1.82 0.36 o 6 4 3 13.71 13.43 0.48 o 7 4 3 7.06 7.83 0.48 o -7 5 3 73.50 72.79 2.17 o -6 5 3 165.77 172.91 5.19 o -5 5 3 547.16 551.80 13.38 o -4 5 3 754.86 751.57 17.32 o -3 5 3 1310.53 1319.94 29.43 o -2 5 3 1182.65 1172.32 26.01 o -1 5 3 801.18 787.60 17.80 o 0 5 3 496.11 493.79 11.61 o 1 5 3 123.10 118.18 4.66 o 2 5 3 359.17 342.01 8.46 o 3 5 3 735.92 738.89 17.08 o 4 5 3 660.41 661.98 15.59 o 5 5 3 245.38 237.60 6.83 o 6 5 3 276.87 270.10 7.76 o -6 6 3 9.01 8.97 0.48 o -5 6 3 16.92 18.79 0.59 o -4 6 3 0.14 0.06 0.54 o -3 6 3 3.56 4.01 0.41 o -2 6 3 144.13 144.61 4.12 o -1 6 3 32.65 33.65 0.97 o 0 6 3 1.02 1.34 0.21 o 1 6 3 16.79 18.12 1.26 o 2 6 3 29.40 29.39 0.86 o 3 6 3 37.12 37.16 1.17 o 4 6 3 104.20 104.97 3.10 o 5 6 3 1.17 1.76 0.36 o 6 6 3 16.45 14.84 0.59 o -5 7 3 84.81 88.66 2.69 o -4 7 3 141.90 139.66 4.84 o -3 7 3 232.47 233.65 7.02 o -2 7 3 203.90 203.75 5.94 o -1 7 3 230.83 228.11 7.53 o 0 7 3 464.18 465.34 11.53 o 1 7 3 333.97 322.43 8.44 o 2 7 3 174.47 167.99 11.58 o 3 7 3 210.48 211.28 7.05 o 4 7 3 145.35 153.14 4.62 o 5 7 3 67.55 70.05 2.13 o -3 8 3 18.05 18.63 0.66 o -2 8 3 0.00 0.76 1.50 o -1 8 3 0.07 -0.13 2.03 o 0 8 3 2.23 2.09 0.33 o 1 8 3 11.46 10.96 0.47 o 2 8 3 0.14 -0.03 0.43 o 3 8 3 4.92 6.11 0.44 o -8 0 4 552.34 548.33 19.34 o -7 0 4 535.30 518.57 17.64 o -6 0 4 205.26 242.79 8.90 o -5 0 4 242.58 260.00 9.15 o -4 0 4 1464.23 1522.88 46.73 o -3 0 4 4936.88 5153.37 155.85 o -2 0 4 184.50 158.40 5.36 o -1 0 4 1802.68 1751.05 53.13 o 0 0 4 2978.86 3183.73 95.74 o 1 0 4 17287.77 19934.06 598.64 o 2 0 4 6262.18 6920.10 208.92 o 3 0 4 1710.53 1707.01 52.33 o 4 0 4 3620.88 3706.13 112.75 o 5 0 4 1134.97 1142.50 35.97 o 6 0 4 10.16 8.64 0.48 o 7 0 4 195.38 201.58 8.21 o 8 0 4 298.69 296.72 11.58 o -8 1 4 6.68 6.40 0.43 o -7 1 4 0.65 0.38 1.02 o -6 1 4 0.43 -0.19 0.91 o -5 1 4 156.08 163.05 4.47 o -4 1 4 198.63 197.71 4.94 o -3 1 4 36.56 38.33 1.92 o -2 1 4 1237.54 1311.23 28.37 o -1 1 4 16.04 17.33 0.51 o 0 1 4 0.06 0.43 0.26 o 1 1 4 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