#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013761.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_2013761_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 99.629 _cell_angle_gamma 90.000 _cell_length_a 6.3709 _cell_length_b 6.3296 _cell_length_c 14.5646 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7111 _cod_data_source_file fg1714IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SCA AG2 6F ZR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.34 _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 5065.91 5512.33 117.05 o 2 0 0 1938.84 1982.55 42.30 o 3 0 0 1810.51 1990.12 42.67 o 4 0 0 714.67 692.39 15.24 o 5 0 0 660.50 660.23 14.82 o 6 0 0 221.74 241.18 6.14 o 7 0 0 792.09 808.18 18.50 o 8 0 0 328.13 318.18 8.40 o 1 1 0 97.15 95.50 1.58 o 2 1 0 857.14 937.29 14.28 o 3 1 0 932.75 975.37 14.91 o 4 1 0 4.83 4.84 0.15 o 5 1 0 142.55 134.92 2.60 o 6 1 0 54.31 52.57 1.11 o 7 1 0 0.66 -0.10 0.63 o 8 1 0 3.42 3.77 0.98 o 0 2 0 22903.96 19617.34 417.13 o 1 2 0 841.63 775.86 11.89 o 2 2 0 2999.31 2890.00 43.66 o 3 2 0 3017.74 3088.81 46.69 o 4 2 0 1093.75 1089.46 16.82 o 5 2 0 1210.13 1220.04 18.95 o 6 2 0 603.69 605.35 9.87 o 7 2 0 532.84 537.74 9.01 o 8 2 0 109.78 106.57 2.27 o 1 3 0 834.34 873.82 13.49 o 2 3 0 8.64 10.42 0.22 o 3 3 0 2.67 2.97 0.15 o 4 3 0 142.38 142.57 2.72 o 5 3 0 5.96 7.13 0.91 o 6 3 0 0.14 0.85 0.99 o 7 3 0 25.87 24.95 0.74 o 8 3 0 5.24 5.82 0.33 o 0 4 0 6048.34 5779.43 123.53 o 1 4 0 1859.06 1726.07 26.39 o 2 4 0 1707.31 1650.19 25.29 o 3 4 0 669.73 656.57 10.46 o 4 4 0 118.70 121.07 2.49 o 5 4 0 389.28 384.86 6.57 o 6 4 0 451.22 450.23 11.72 o 7 4 0 318.00 324.46 7.57 o 1 5 0 8.84 9.53 0.22 o 2 5 0 93.80 95.25 1.96 o 3 5 0 3.72 4.47 0.19 o 4 5 0 76.06 74.69 1.78 o 5 5 0 1.46 2.38 0.97 o 6 5 0 28.54 28.41 0.60 o 7 5 0 0.77 0.77 1.00 o 0 6 0 1167.45 1158.99 25.68 o 1 6 0 479.38 470.96 7.84 o 2 6 0 289.28 287.56 5.12 o 3 6 0 396.03 405.62 7.00 o 4 6 0 302.53 304.02 5.58 o 5 6 0 209.33 214.23 4.34 o 6 6 0 126.11 131.41 2.81 o 1 7 0 16.39 18.38 0.41 o 2 7 0 4.37 4.10 0.25 o 3 7 0 2.70 2.18 0.61 o 4 7 0 14.39 13.70 0.37 o 5 7 0 1.06 2.96 0.98 o 0 8 0 202.17 219.87 6.35 o 1 8 0 141.98 148.74 3.15 o 2 8 0 75.63 80.15 1.69 o 3 8 0 108.77 119.37 2.53 o -8 1 1 377.75 386.07 6.95 o -7 1 1 856.23 824.98 13.32 o -6 1 1 268.66 280.40 4.95 o -5 1 1 686.84 734.76 11.64 o -4 1 1 268.78 249.72 4.21 o -3 1 1 1237.82 1224.15 18.72 o -2 1 1 3677.46 3683.64 55.46 o -1 1 1 2497.46 2563.54 38.65 o 0 1 1 3273.75 3317.02 49.83 o 1 1 1 13227.18 11673.72 352.96 o 2 1 1 4.95 2.44 0.08 o 3 1 1 740.36 753.57 11.64 o 4 1 1 4123.93 4401.08 66.47 o 5 1 1 2035.01 2019.96 30.86 o 6 1 1 1156.36 1142.63 17.89 o 7 1 1 370.74 388.39 6.80 o 8 1 1 453.15 457.51 8.04 o -8 2 1 0.05 0.14 0.92 o -7 2 1 9.83 9.51 0.30 o -6 2 1 42.71 41.61 0.89 o -5 2 1 112.79 115.97 2.37 o -4 2 1 0.10 0.40 0.31 o -3 2 1 16.96 14.05 0.30 o -2 2 1 3.87 4.08 0.11 o -1 2 1 446.21 511.42 7.87 o 0 2 1 1943.65 1922.44 29.07 o 1 2 1 953.75 945.13 26.94 o 2 2 1 9.99 9.98 0.21 o 3 2 1 43.55 51.03 1.07 o 4 2 1 0.48 1.22 0.19 o 5 2 1 101.69 102.46 2.13 o 6 2 1 3.88 3.43 0.21 o 7 2 1 35.15 36.84 0.78 o 8 2 1 0.01 -0.45 0.45 o -8 3 1 204.47 209.42 4.31 o -7 3 1 503.10 494.53 8.47 o -6 3 1 420.92 452.02 7.69 o -5 3 1 411.71 416.97 6.98 o -4 3 1 7.99 7.34 0.29 o -3 3 1 339.70 354.66 5.81 o -2 3 1 4800.68 4701.09 70.94 o -1 3 1 3075.30 3197.58 48.25 o 0 3 1 1411.39 1409.83 21.44 o 1 3 1 5522.44 5285.77 79.71 o 2 3 1 1449.78 1459.76 22.34 o 3 3 1 624.20 600.45 9.47 o 4 3 1 800.29 847.29 13.32 o 5 3 1 802.79 809.98 13.65 o 6 3 1 882.11 882.76 14.17 o 7 3 1 299.69 307.23 5.71 o 8 3 1 216.61 221.01 4.62 o -7 4 1 31.26 32.86 0.98 o -6 4 1 1.02 0.61 0.52 o -5 4 1 15.24 16.70 0.36 o -4 4 1 32.38 32.29 0.70 o -3 4 1 6.41 7.40 0.25 o -2 4 1 118.38 118.53 2.29 o -1 4 1 417.34 375.92 6.10 o 0 4 1 626.23 624.01 9.86 o 1 4 1 74.90 67.25 1.37 o 2 4 1 247.50 229.02 3.95 o 3 4 1 9.57 10.29 0.23 o 4 4 1 9.02 10.06 0.49 o 5 4 1 8.97 9.75 0.27 o 6 4 1 18.24 18.83 0.42 o 7 4 1 1.00 0.60 0.75 o -7 5 1 178.71 175.92 3.69 o -6 5 1 241.21 248.59 4.88 o -5 5 1 436.16 444.33 7.64 o -4 5 1 259.99 273.61 4.94 o -3 5 1 484.99 491.37 8.12 o -2 5 1 1142.39 1140.36 17.78 o -1 5 1 597.30 607.12 9.73 o 0 5 1 283.22 295.85 5.02 o 1 5 1 826.50 854.03 13.47 o 2 5 1 367.89 383.76 6.44 o 3 5 1 350.41 347.09 5.97 o 4 5 1 767.82 787.80 12.68 o 5 5 1 661.71 683.22 11.27 o 6 5 1 406.35 425.16 7.60 o 7 5 1 143.10 145.60 3.07 o -6 6 1 9.02 9.88 0.37 o -5 6 1 0.31 0.06 0.86 o -4 6 1 10.20 9.71 0.30 o -3 6 1 95.15 96.13 2.02 o -2 6 1 16.52 16.02 1.41 o -1 6 1 16.36 15.98 0.34 o 0 6 1 234.93 222.06 4.13 o 1 6 1 0.44 1.47 0.41 o 2 6 1 7.28 8.33 0.24 o 3 6 1 55.88 59.92 1.63 o 4 6 1 0.02 -0.01 0.54 o 5 6 1 1.01 0.74 0.87 o 6 6 1 2.14 2.83 0.31 o -5 7 1 70.42 70.66 1.46 o -4 7 1 85.79 88.86 2.20 o -3 7 1 121.67 131.33 2.81 o -2 7 1 224.32 226.07 4.40 o -1 7 1 331.96 356.38 6.32 o 0 7 1 482.21 522.51 8.86 o 1 7 1 464.46 493.88 8.39 o 2 7 1 153.35 169.60 3.83 o 3 7 1 92.26 98.74 2.07 o 4 7 1 181.55 198.19 4.84 o 5 7 1 108.67 114.19 2.40 o -3 8 1 0.08 0.57 0.35 o -2 8 1 15.28 16.35 0.40 o -1 8 1 13.04 11.90 0.36 o 0 8 1 47.64 45.46 0.99 o 1 8 1 0.54 0.28 0.24 o 2 8 1 1.46 1.90 0.57 o 3 8 1 3.68 5.06 0.96 o -8 0 2 572.32 561.48 19.04 o -7 0 2 834.93 865.48 27.71 o -6 0 2 904.74 863.78 27.38 o -5 0 2 6.40 10.09 0.45 o -4 0 2 3510.59 3843.37 116.45 o -3 0 2 308.22 277.47 9.01 o -2 0 2 3341.41 3482.84 105.04 o -1 0 2 11122.69 11535.87 346.44 o 0 0 2 3205.94 3605.38 108.11 o 1 0 2 4033.49 4007.08 120.66 o 2 0 2 2.72 7.44 0.33 o 3 0 2 1224.98 1188.01 36.32 o 4 0 2 545.12 546.16 17.42 o 5 0 2 1689.91 1752.72 53.62 o 6 0 2 585.92 565.71 18.54 o 7 0 2 198.31 198.70 7.91 o 8 0 2 355.75 385.93 14.14 o -8 1 2 3.07 2.68 0.40 o -7 1 2 0.69 -0.17 0.77 o -6 1 2 8.97 9.00 0.33 o -5 1 2 157.80 159.07 4.18 o -4 1 2 13.07 9.79 0.29 o -3 1 2 831.28 888.14 21.00 o -2 1 2 1104.46 1195.86 25.70 o -1 1 2 64.92 75.50 1.81 o 0 1 2 21.23 18.47 2.47 o 1 1 2 2.58 2.14 1.30 o 2 1 2 54.11 47.80 4.55 o 3 1 2 798.78 813.54 17.80 o 4 1 2 78.25 79.09 4.20 o 5 1 2 17.76 17.70 0.54 o 6 1 2 25.64 23.84 0.73 o 7 1 2 1.87 2.11 0.32 o 8 1 2 0.73 -0.38 1.37 o -8 2 2 217.50 219.82 6.35 o -7 2 2 389.83 408.60 10.96 o -6 2 2 1097.84 1039.20 23.10 o -5 2 2 389.14 415.32 9.76 o -4 2 2 3274.27 3430.06 73.45 o -3 2 2 1472.34 1482.40 32.09 o -2 2 2 5869.69 6171.03 154.83 o -1 2 2 5874.18 5757.72 122.65 o 0 2 2 365.88 369.51 8.13 o 1 2 2 13.72 29.00 3.45 o 2 2 2 158.37 141.02 6.22 o 3 2 2 2107.70 2068.70 44.40 o 4 2 2 874.87 879.32 19.39 o 5 2 2 2008.49 2041.51 44.22 o 6 2 2 1036.01 1061.76 23.77 o 7 2 2 227.72 215.03 5.96 o 8 2 2 157.13 150.63 4.85 o -8 3 2 4.00 4.68 0.45 o -7 3 2 0.31 0.24 0.41 o -6 3 2 28.22 29.24 0.90 o -5 3 2 7.67 7.55 0.30 o -4 3 2 23.16 24.18 0.72 o -3 3 2 53.92 55.14 1.68 o -2 3 2 77.96 77.53 2.21 o -1 3 2 271.24 267.77 6.17 o 0 3 2 11.97 13.16 2.17 o 1 3 2 1.74 2.29 0.16 o 2 3 2 384.39 405.60 9.29 o 3 3 2 25.61 25.91 0.78 o 4 3 2 41.54 41.75 1.24 o 5 3 2 11.63 10.23 0.38 o 6 3 2 15.19 14.18 0.48 o 7 3 2 4.66 5.86 0.39 o 8 3 2 15.04 14.96 0.61 o -7 4 2 265.73 272.77 10.78 o -6 4 2 675.88 656.49 22.68 o -5 4 2 290.56 292.58 7.42 o -4 4 2 485.09 489.56 11.35 o -3 4 2 217.81 245.79 6.03 o -2 4 2 2154.86 2159.23 46.55 o -1 4 2 3559.60 3411.35 73.01 o 0 4 2 341.49 340.01 7.83 o 1 4 2 467.04 440.30 14.99 o 2 4 2 1116.25 1085.78 23.83 o 3 4 2 778.15 762.99 17.17 o 4 4 2 109.51 104.64 3.86 o 5 4 2 575.86 571.67 14.61 o 6 4 2 518.87 522.81 12.62 o 7 4 2 165.83 152.59 4.59 o -7 5 2 22.84 22.28 0.71 o -6 5 2 10.96 11.98 1.05 o -5 5 2 2.41 2.19 2.02 o -4 5 2 34.65 33.67 1.45 o -3 5 2 2.01 3.20 0.81 o -2 5 2 1.01 1.67 0.69 o -1 5 2 139.15 132.59 3.69 o 0 5 2 88.24 89.66 2.76 o 1 5 2 300.88 297.02 7.57 o 2 5 2 5.67 6.40 1.23 o 3 5 2 18.57 18.45 0.56 o 4 5 2 19.09 19.36 0.61 o 5 5 2 33.95 35.09 1.18 o 6 5 2 0.13 -0.17 0.48 o 7 5 2 13.68 13.74 0.60 o -6 6 2 127.79 128.70 3.94 o -5 6 2 148.91 149.04 4.44 o -4 6 2 400.56 412.30 15.51 o -3 6 2 380.68 395.20 9.69 o -2 6 2 482.32 482.20 11.39 o -1 6 2 647.90 636.17 14.66 o 0 6 2 320.49 337.55 8.30 o 1 6 2 206.46 214.49 5.95 o 2 6 2 285.26 289.23 8.05 o 3 6 2 285.84 287.19 13.75 o 4 6 2 253.70 254.83 7.16 o 5 6 2 342.58 336.91 10.66 o 6 6 2 143.01 145.35 4.32 o -5 7 2 1.03 1.91 0.41 o -4 7 2 21.38 20.71 0.98 o -3 7 2 7.41 9.28 0.58 o -2 7 2 3.61 4.62 1.22 o -1 7 2 1.16 1.17 1.30 o 0 7 2 11.92 12.15 0.57 o 1 7 2 39.61 36.53 1.08 o 2 7 2 5.10 6.03 0.38 o 3 7 2 11.79 10.95 0.47 o 4 7 2 0.30 0.16 0.25 o 5 7 2 15.50 16.49 0.65 o -3 8 2 128.81 141.99 4.34 o -2 8 2 103.71 110.36 3.31 o -1 8 2 144.07 152.91 4.56 o 0 8 2 136.56 135.34 3.97 o 1 8 2 82.27 86.33 2.70 o 2 8 2 93.99 96.58 2.91 o 3 8 2 76.87 81.77 2.42 o -8 1 3 400.35 387.30 10.84 o -7 1 3 293.11 305.25 7.72 o -6 1 3 295.04 314.18 7.74 o -5 1 3 1007.96 999.88 22.12 o -4 1 3 2804.27 2917.53 62.40 o -3 1 3 11557.85 12453.37 264.60 o -2 1 3 3814.52 3870.99 89.71 o -1 1 3 4749.23 4591.40 97.68 o 0 1 3 7884.94 7847.12 166.71 o 1 1 3 646.19 470.21 76.59 o 2 1 3 1093.65 759.60 204.30 o 3 1 3 1491.39 1468.90 31.73 o 4 1 3 4326.24 4282.03 91.61 o 5 1 3 306.51 313.67 7.59 o 6 1 3 439.65 448.36 10.73 o 7 1 3 236.47 233.17 6.39 o 8 1 3 40.25 37.79 1.10 o -8 2 3 2.90 2.84 3.08 o -7 2 3 5.84 5.95 0.35 o -6 2 3 10.16 11.43 0.39 o -5 2 3 0.47 0.42 0.36 o -4 2 3 192.82 196.12 4.88 o -3 2 3 263.88 292.60 6.73 o -2 2 3 6.94 11.02 0.34 o -1 2 3 767.76 794.66 17.27 o 0 2 3 330.69 378.86 8.45 o 1 2 3 628.72 631.74 13.91 o 2 2 3 696.45 675.34 14.82 o 3 2 3 10.29 13.13 0.42 o 4 2 3 22.01 21.85 0.62 o 5 2 3 33.47 32.91 0.96 o 6 2 3 0.79 1.01 0.55 o 7 2 3 7.97 9.38 0.43 o 8 2 3 1.07 -0.52 2.01 o -8 3 3 250.63 260.98 7.28 o -7 3 3 157.96 149.41 4.32 o -6 3 3 395.97 415.81 10.12 o -5 3 3 853.84 817.80 18.39 o -4 3 3 552.25 517.92 20.38 o -3 3 3 2315.38 2326.27 49.87 o -2 3 3 3629.50 3514.32 75.03 o -1 3 3 4480.57 4330.58 92.37 o 0 3 3 2663.25 2549.69 54.74 o 1 3 3 607.43 505.33 12.69 o 2 3 3 2164.00 2053.09 44.22 o 3 3 3 2073.59 2012.37 43.57 o 4 3 3 1196.73 1227.81 30.31 o 5 3 3 51.11 55.79 2.94 o 6 3 3 364.82 365.38 9.11 o 7 3 3 218.07 215.58 6.98 o -8 4 3 0.06 -0.19 1.20 o -7 4 3 21.19 21.41 0.78 o -6 4 3 60.48 60.49 1.78 o -5 4 3 4.32 4.66 0.28 o -4 4 3 26.03 25.94 0.75 o -3 4 3 99.81 101.86 3.74 o -2 4 3 1.12 2.60 0.23 o -1 4 3 64.60 55.30 2.22 o 0 4 3 111.31 99.97 2.78 o 1 4 3 10.36 10.81 0.31 o 2 4 3 0.63 -0.79 0.79 o 3 4 3 22.57 25.08 0.74 o 4 4 3 47.75 47.04 1.41 o 5 4 3 1.12 1.18 1.03 o 6 4 3 14.09 14.10 0.52 o 7 4 3 7.01 7.62 0.47 o -7 5 3 72.50 70.49 2.06 o -6 5 3 163.90 163.85 4.74 o -5 5 3 537.15 550.40 13.07 o -4 5 3 743.36 733.95 18.22 o -3 5 3 1303.38 1264.67 27.94 o -2 5 3 1183.99 1134.50 25.09 o -1 5 3 802.56 764.38 17.14 o 0 5 3 497.81 521.62 35.31 o 1 5 3 125.56 117.70 3.40 o 2 5 3 361.37 339.27 8.27 o 3 5 3 745.59 735.31 16.67 o 4 5 3 666.34 667.33 15.42 o 5 5 3 241.74 249.02 8.43 o 6 5 3 277.70 282.46 7.82 o -6 6 3 8.85 10.08 0.64 o -5 6 3 16.96 18.35 0.59 o -4 6 3 0.16 0.20 1.01 o -3 6 3 3.69 3.77 0.36 o -2 6 3 142.33 146.24 4.29 o -1 6 3 32.05 31.79 1.75 o 0 6 3 1.22 1.35 0.30 o 1 6 3 16.54 17.20 0.54 o 2 6 3 29.62 30.10 1.57 o 3 6 3 36.26 33.73 5.86 o 4 6 3 105.32 107.80 3.20 o 5 6 3 1.12 1.66 0.52 o 6 6 3 17.05 16.73 0.64 o -5 7 3 84.28 84.01 4.24 o -4 7 3 140.70 140.28 4.16 o -3 7 3 233.59 237.06 6.58 o -2 7 3 204.00 205.88 5.88 o -1 7 3 229.66 238.49 7.17 o 0 7 3 465.07 476.34 11.55 o 1 7 3 333.91 344.67 8.73 o 2 7 3 174.78 176.47 5.10 o 3 7 3 212.21 210.71 6.14 o 4 7 3 147.07 149.35 4.53 o 5 7 3 67.27 69.58 2.08 o -3 8 3 18.07 19.48 0.68 o -2 8 3 0.00 -0.12 0.85 o -1 8 3 0.09 -0.14 1.90 o 0 8 3 2.23 1.06 0.87 o 1 8 3 11.68 11.38 0.50 o 2 8 3 0.10 0.58 1.10 o 3 8 3 5.01 7.31 0.50 o -8 0 4 536.46 520.34 17.87 o -7 0 4 519.36 486.19 16.48 o -6 0 4 202.58 233.78 8.37 o -5 0 4 239.48 252.10 8.78 o -4 0 4 1465.17 1478.90 45.36 o -3 0 4 4915.53 4995.58 150.84 o -2 0 4 182.59 152.58 5.09 o -1 0 4 1814.78 1702.89 51.62 o 0 0 4 2964.21 3122.17 94.10 o 1 0 4 17395.95 18778.86 563.70 o 2 0 4 6295.60 6495.97 196.03 o 3 0 4 1715.54 1784.60 54.59 o 4 0 4 3655.46 3672.25 111.38 o 5 0 4 1136.95 1146.07 35.76 o 6 0 4 9.96 9.41 0.51 o 7 0 4 195.80 199.44 7.85 o 8 0 4 303.18 303.10 11.52 o -8 1 4 6.59 5.63 0.41 o -7 1 4 0.67 0.15 0.18 o -6 1 4 0.45 3.53 2.42 o -5 1 4 151.77 145.80 3.95 o -4 1 4 196.67 193.45 4.77 o -3 1 4 36.72 37.77 1.14 o -2 1 4 1227.70 1306.62 28.16 o -1 1 4 16.39 17.51 0.55 o 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