#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212397.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_2212397_Fobs loop_ _publ_author_name 'Krossing, Ingo' 'Raabe, Ines' 'Birtalan, Esther' _publ_section_title ; Nitronium tetrafluoroborate ; _journal_coeditor_code WM2080 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i43 _journal_page_last i44 _journal_volume 63 _journal_year 2007 _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 104.403 _cell_angle_gamma 90.000 _cell_length_a 6.5567 _cell_length_b 6.8243 _cell_length_c 9.1244 _exptl_crystal_F_000 64.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file wm2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i111-1m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 52.11 _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 0.18 1.15 0.77 o 3 0 0 51.07 51.16 0.75 o 4 0 0 367.37 365.21 11.15 o 5 0 0 91.29 93.86 4.44 o 6 0 0 662.62 694.87 28.30 o 7 0 0 4.24 4.45 0.58 o 1 1 0 4.69 18.72 0.54 o 2 1 0 7.34 6.76 0.39 o 3 1 0 485.31 493.18 8.49 o 4 1 0 1.09 1.63 0.39 o 5 1 0 1445.01 1436.24 33.38 o 6 1 0 27.70 27.74 0.78 o 7 1 0 52.45 51.65 1.65 o 1 2 0 0.47 0.32 0.40 o 2 2 0 390.54 430.01 4.85 o 3 2 0 75.84 73.46 1.04 o 4 2 0 324.93 312.46 5.51 o 5 2 0 21.98 21.32 0.43 o 6 2 0 21.27 20.40 0.59 o 7 2 0 4.00 4.11 0.43 o 2 3 0 72.32 71.24 0.59 o 3 3 0 2294.43 2244.40 22.89 o 4 3 0 0.00 0.20 0.38 o 5 3 0 34.13 38.01 0.86 o 6 3 0 4.36 4.27 0.43 o 7 3 0 89.06 94.54 1.42 o 0 4 0 56.96 64.61 1.10 o 1 4 0 0.50 0.77 0.40 o 2 4 0 7.81 8.65 0.43 o 3 4 0 93.37 93.22 1.62 o 4 4 0 19.39 18.06 0.51 o 5 4 0 19.12 19.47 0.37 o 6 4 0 35.47 31.61 0.76 o 1 5 0 205.69 197.53 1.80 o 2 5 0 73.20 73.69 2.00 o 3 5 0 78.76 73.93 1.03 o 4 5 0 0.49 0.10 0.54 o 5 5 0 8.83 10.04 0.38 o 6 5 0 0.01 0.05 0.53 o 0 6 0 4.60 5.27 0.65 o 1 6 0 1.77 1.76 0.45 o 2 6 0 247.21 250.77 3.75 o 3 6 0 7.58 8.03 0.49 o 4 6 0 332.52 338.29 6.42 o 5 6 0 19.33 17.81 0.61 o 1 7 0 38.00 39.85 0.72 o 2 7 0 19.82 19.72 0.57 o 3 7 0 0.48 0.99 0.47 o 4 7 0 2.50 2.03 0.56 o 0 8 0 616.33 606.74 4.91 o 1 8 0 1.88 1.65 0.57 o 2 8 0 20.91 21.09 0.63 o -7 1 1 0.76 1.26 0.49 o -6 1 1 10.37 10.89 0.39 o -5 1 1 6.73 5.94 0.38 o -4 1 1 269.33 269.30 3.80 o -3 1 1 7.37 7.55 0.39 o -2 1 1 419.51 425.49 5.12 o -1 1 1 23.68 22.18 0.68 o 0 1 1 285.63 282.50 2.79 o 1 1 1 7.95 7.84 0.51 o 3 1 1 0.33 0.14 0.28 o 4 1 1 1221.57 1223.74 21.12 o 5 1 1 7.27 7.25 0.40 o 6 1 1 98.22 101.49 2.70 o 7 1 1 4.46 4.44 0.52 o -7 2 1 48.91 49.76 1.73 o -6 2 1 0.01 -0.08 0.34 o -5 2 1 3.72 2.46 0.35 o -4 2 1 8.82 8.83 0.42 o -2 2 1 12.86 13.43 0.46 o -1 2 1 1743.72 1552.87 4.73 o 0 2 1 7.84 6.20 0.50 o 1 2 1 883.94 846.54 9.21 o 2 2 1 141.22 136.31 1.78 o 3 2 1 873.83 877.21 15.32 o 4 2 1 7.86 8.74 0.51 o 5 2 1 1.55 1.54 0.39 o 6 2 1 3.66 3.71 0.39 o 7 2 1 167.45 178.61 4.19 o -7 3 1 0.01 0.23 0.44 o -6 3 1 3.18 3.33 0.39 o -5 3 1 0.03 -0.05 0.33 o -4 3 1 52.24 52.36 0.66 o -3 3 1 119.24 115.28 0.64 o -2 3 1 269.17 259.69 2.43 o -1 3 1 126.96 126.91 0.86 o 1 3 1 59.06 57.09 0.58 o 2 3 1 1761.83 1707.94 3.79 o 3 3 1 7.71 8.06 0.42 o 4 3 1 279.22 282.13 5.75 o 5 3 1 58.54 60.34 0.48 o 6 3 1 48.77 49.41 0.58 o 7 3 1 7.81 7.84 0.52 o -7 4 1 78.34 71.93 1.81 o -6 4 1 7.26 7.71 0.46 o -5 4 1 155.48 157.62 2.72 o -4 4 1 0.20 0.13 0.43 o -3 4 1 1186.56 1176.64 20.98 o -2 4 1 1.01 1.01 0.42 o -1 4 1 185.65 180.75 1.40 o 0 4 1 0.00 0.17 0.41 o 1 4 1 703.79 682.74 10.27 o 2 4 1 69.54 70.55 1.05 o 3 4 1 91.63 88.30 0.72 o 4 4 1 21.04 21.45 0.41 o 5 4 1 713.06 746.42 15.20 o 6 4 1 1.42 0.92 0.51 o -6 5 1 1.26 1.05 0.44 o -5 5 1 0.00 -0.09 0.39 o -4 5 1 49.33 48.35 0.58 o -3 5 1 15.96 16.38 0.65 o -2 5 1 51.74 50.93 1.10 o -1 5 1 10.01 9.15 0.46 o 0 5 1 1338.90 1330.42 8.46 o 1 5 1 4.73 4.60 0.47 o 2 5 1 448.45 443.12 7.90 o 3 5 1 5.83 5.91 0.41 o 4 5 1 17.00 15.54 0.44 o 5 5 1 43.64 45.85 1.60 o 6 5 1 91.93 83.58 1.96 o -5 6 1 12.80 14.14 1.14 o -4 6 1 37.94 39.31 0.92 o -3 6 1 628.30 620.20 11.61 o -2 6 1 67.78 70.39 0.68 o -1 6 1 32.21 34.78 0.56 o 0 6 1 0.17 0.34 0.42 o 1 6 1 35.53 37.82 0.68 o 2 6 1 10.29 10.70 0.48 o 3 6 1 177.70 177.95 2.97 o 4 6 1 42.03 42.86 0.83 o 5 6 1 9.83 9.67 0.52 o -4 7 1 63.39 57.17 4.53 o -3 7 1 32.29 31.93 0.88 o -2 7 1 107.19 111.29 2.34 o -1 7 1 4.46 4.39 0.52 o 0 7 1 1.73 2.50 0.53 o 1 7 1 0.09 0.29 0.53 o 2 7 1 373.69 390.44 8.74 o 3 7 1 1.36 1.64 0.52 o 4 7 1 56.61 48.22 2.14 o -2 8 1 6.05 5.63 0.62 o -1 8 1 2.29 2.34 0.61 o 0 8 1 25.52 24.22 0.67 o 1 8 1 5.85 5.26 0.63 o 2 8 1 14.23 13.22 0.69 o -8 0 2 294.51 310.86 8.99 o -7 0 2 19.81 21.20 0.93 o -6 0 2 149.42 151.10 5.02 o -5 0 2 0.36 0.60 0.49 o -4 0 2 124.88 116.60 1.91 o -3 0 2 15.01 15.30 0.56 o -2 0 2 3.48 3.27 0.66 o -1 0 2 15.24 15.04 0.78 o 0 0 2 245.13 304.30 5.29 o 1 0 2 84.35 76.65 0.86 o 3 0 2 0.04 0.23 0.45 o 4 0 2 153.19 149.14 6.59 o 5 0 2 83.53 83.26 3.06 o 6 0 2 571.80 612.88 4.25 o 7 0 2 12.21 11.71 0.77 o -8 1 2 10.89 12.28 1.14 o -7 1 2 241.18 253.52 5.97 o -6 1 2 27.43 28.19 0.43 o -5 1 2 7.98 7.51 0.32 o -4 1 2 0.17 0.67 0.33 o -3 1 2 2564.57 2374.73 4.44 o -2 1 2 3.83 3.66 0.35 o 0 1 2 0.15 0.55 0.65 o 2 1 2 374.77 368.80 1.85 o 3 1 2 246.41 244.87 3.05 o 4 1 2 2.96 3.57 0.35 o 5 1 2 682.16 693.07 15.72 o 6 1 2 30.54 31.56 1.07 o 7 1 2 4.74 5.77 0.44 o -7 2 2 15.10 14.65 0.41 o -6 2 2 243.11 240.66 2.74 o -5 2 2 0.59 0.69 0.35 o -4 2 2 0.13 0.30 0.34 o -3 2 2 11.20 11.58 0.43 o -2 2 2 5.39 5.14 0.36 o -1 2 2 58.58 57.54 0.63 o 0 2 2 10.73 16.73 0.53 o 1 2 2 8.53 8.50 0.38 o 3 2 2 0.75 1.13 0.36 o 4 2 2 20.99 23.49 0.43 o 5 2 2 49.56 50.66 0.66 o 6 2 2 28.06 27.61 0.72 o 7 2 2 4.21 4.39 0.43 o -7 3 2 223.95 218.73 2.25 o -6 3 2 12.10 12.12 0.38 o -5 3 2 302.47 295.85 4.19 o -4 3 2 6.41 6.51 0.31 o -3 3 2 6.97 9.22 0.43 o -2 3 2 7.29 7.00 0.43 o -1 3 2 1422.43 1438.56 15.14 o 0 3 2 94.01 92.49 0.82 o 1 3 2 305.70 291.76 1.83 o 2 3 2 30.34 30.44 0.48 o 3 3 2 8.76 8.64 0.40 o 4 3 2 23.10 23.57 0.53 o 5 3 2 28.43 26.71 0.69 o 6 3 2 1.82 1.35 0.46 o -7 4 2 1.48 1.17 0.42 o -6 4 2 1.60 1.83 0.38 o -5 4 2 38.11 37.22 0.45 o -4 4 2 48.01 49.10 1.01 o -3 4 2 0.26 0.11 0.38 o -2 4 2 74.26 77.70 1.48 o -1 4 2 9.14 9.32 0.49 o 0 4 2 10.20 9.73 0.55 o 1 4 2 83.89 82.84 1.30 o 2 4 2 129.75 137.25 1.18 o 3 4 2 35.72 35.75 0.75 o 4 4 2 5.38 7.41 0.54 o 5 4 2 47.13 47.05 0.89 o 6 4 2 29.40 32.05 0.69 o -6 5 2 0.29 0.40 0.53 o -5 5 2 33.56 31.30 0.60 o -4 5 2 20.22 21.00 1.47 o -3 5 2 127.23 125.05 2.15 o -2 5 2 15.70 16.08 0.48 o -1 5 2 4.04 5.44 0.49 o 0 5 2 111.04 110.92 1.80 o 1 5 2 0.01 0.17 0.43 o 2 5 2 13.95 14.23 0.50 o 3 5 2 37.79 37.37 0.51 o 4 5 2 27.65 29.46 0.53 o 5 5 2 30.00 27.62 0.52 o -5 6 2 4.49 4.61 0.53 o -4 6 2 191.18 196.90 7.44 o -3 6 2 23.40 24.22 0.64 o -2 6 2 263.42 273.50 2.78 o -1 6 2 66.18 67.07 0.69 o 0 6 2 125.78 127.32 2.26 o 1 6 2 0.24 0.50 0.46 o 2 6 2 93.84 95.94 1.13 o 3 6 2 0.17 0.21 0.45 o 4 6 2 1.34 1.78 0.46 o -4 7 2 2.57 2.43 0.58 o -3 7 2 193.37 189.27 3.27 o -2 7 2 29.40 29.55 0.56 o -1 7 2 96.41 98.82 2.13 o 0 7 2 10.26 10.12 0.59 o 1 7 2 69.26 73.01 0.80 o 2 7 2 2.23 2.15 0.59 o 3 7 2 2.10 1.52 0.57 o -2 8 2 76.64 65.34 1.41 o -1 8 2 3.80 3.01 0.71 o 0 8 2 144.47 139.85 5.38 o 1 8 2 0.49 0.66 0.79 o -8 1 3 32.81 30.25 0.71 o -7 1 3 2.71 2.33 0.44 o -6 1 3 491.48 496.05 6.23 o -5 1 3 2.94 3.31 0.39 o -4 1 3 278.49 253.99 2.63 o -3 1 3 0.06 0.22 0.34 o -2 1 3 510.57 501.83 5.14 o -1 1 3 1.57 1.70 0.37 o 0 1 3 419.62 444.42 2.01 o 1 1 3 28.93 28.10 0.56 o 2 1 3 7.00 9.34 0.94 o 3 1 3 26.44 26.06 0.85 o 4 1 3 163.13 158.81 3.58 o 5 1 3 0.09 0.63 0.40 o 6 1 3 25.08 29.00 0.92 o -7 2 3 29.18 31.21 1.02 o -6 2 3 6.59 6.60 0.42 o -5 2 3 2.26 2.78 0.40 o -4 2 3 0.21 0.50 0.43 o -3 2 3 0.19 -0.08 0.33 o -2 2 3 1.52 1.50 0.38 o 0 2 3 1.38 1.38 0.42 o 1 2 3 588.16 572.19 3.81 o 2 2 3 4.23 4.02 0.36 o 3 2 3 95.46 105.80 4.61 o 4 2 3 87.61 88.58 2.55 o 5 2 3 0.41 1.24 0.39 o 6 2 3 13.97 13.23 0.48 o -7 3 3 1.39 1.18 0.43 o -6 3 3 260.32 269.12 6.60 o -5 3 3 0.03 0.06 0.33 o -4 3 3 296.21 299.00 5.90 o -3 3 3 13.47 14.25 0.37 o -2 3 3 444.91 440.01 5.16 o -1 3 3 69.56 70.12 1.28 o 0 3 3 289.82 281.92 2.25 o 1 3 3 0.52 0.82 0.40 o 2 3 3 1476.46 1449.82 10.62 o 3 3 3 23.05 24.49 0.46 o 4 3 3 144.67 145.08 1.66 o 5 3 3 3.18 3.61 0.46 o 6 3 3 40.32 36.42 0.50 o -7 4 3 79.97 77.75 2.22 o -6 4 3 0.60 0.62 0.45 o -5 4 3 786.96 785.16 21.68 o -4 4 3 21.03 21.36 0.57 o -3 4 3 1854.66 1807.84 28.99 o -2 4 3 23.28 23.41 0.44 o 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43.70 42.18 2.23 o -8 0 4 99.90 100.93 1.38 o -7 0 4 0.15 0.64 0.55 o -6 0 4 416.75 424.84 5.32 o -5 0 4 3.93 3.44 0.61 o -4 0 4 2567.15 2503.86 2.96 o -3 0 4 7.20 6.74 0.45 o -2 0 4 1401.93 1404.19 54.86 o -1 0 4 157.33 158.85 1.09 o 0 0 4 92.35 99.78 0.89 o 1 0 4 84.84 83.14 0.82 o 2 0 4 611.55 580.23 2.27 o 3 0 4 120.37 126.63 0.88 o 4 0 4 513.78 521.93 14.20 o 5 0 4 14.77 15.48 0.68 o 6 0 4 0.12 0.25 0.60 o -7 1 4 11.66 12.62 0.49 o -6 1 4 3.77 3.96 0.38 o -5 1 4 246.32 237.01 3.72 o -4 1 4 6.06 5.48 0.35 o -3 1 4 262.64 235.72 2.69 o -2 1 4 0.24 0.22 0.35 o -1 1 4 1750.98 1736.84 25.37 o 0 1 4 36.90 37.62 0.49 o 1 1 4 2715.91 2705.17 4.68 o 2 1 4 2.07 2.08 0.40 o 3 1 4 1378.67 1394.09 16.29 o 4 1 4 196.14 198.42 2.82 o 5 1 4 1.81 2.53 0.38 o 6 1 4 10.11 9.80 0.44 o -7 2 4 2.01 1.82 0.41 o -6 2 4 1021.46 1029.72 6.61 o -5 2 4 0.97 0.69 0.33 o -4 2 4 1.97 1.60 0.38 o -3 2 4 13.74 13.19 0.38 o -2 2 4 944.33 943.58 17.57 o -1 2 4 40.71 41.00 1.30 o 1 2 4 24.81 24.98 0.42 o 2 2 4 478.37 472.34 1.14 o 3 2 4 92.88 93.35 1.29 o 4 2 4 1319.09 1338.85 43.29 o 5 2 4 1.02 1.04 0.42 o 6 2 4 90.09 83.44 5.08 o -7 3 4 31.01 27.29 0.81 o -6 3 4 0.09 -0.10 0.36 o -5 3 4 58.88 60.26 0.60 o -4 3 4 5.63 5.36 0.41 o -3 3 4 201.54 205.88 4.81 o -2 3 4 18.91 19.01 0.45 o -1 3 4 2004.83 2024.31 33.06 o 0 3 4 0.03 0.29 0.46 o 1 3 4 51.43 47.74 1.26 o 2 3 4 12.20 11.08 0.43 o 3 3 4 38.17 34.71 0.58 o 4 3 4 45.56 47.28 1.82 o 5 3 4 115.90 111.46 4.08 o 6 3 4 19.18 16.36 0.91 o -7 4 4 3.87 3.27 1.11 o -6 4 4 63.16 62.48 0.73 o -5 4 4 6.35 5.91 0.43 o -4 4 4 48.59 48.50 0.67 o -3 4 4 46.77 47.67 0.82 o -2 4 4 256.82 261.87 1.82 o -1 4 4 9.02 9.11 0.45 o 0 4 4 287.97 301.42 1.08 o 1 4 4 38.84 38.08 1.00 o 2 4 4 62.15 65.38 0.84 o 3 4 4 5.38 5.72 0.43 o 4 4 4 74.40 73.35 2.23 o 5 4 4 0.91 0.54 0.52 o -6 5 4 9.32 9.61 0.88 o -5 5 4 166.82 170.29 2.44 o -4 5 4 13.69 13.91 0.75 o -3 5 4 626.28 640.05 13.71 o -2 5 4 7.16 7.26 0.49 o -1 5 4 1094.67 1127.34 20.91 o 0 5 4 0.07 0.62 0.51 o 1 5 4 396.24 416.17 2.27 o 2 5 4 1.46 1.66 0.45 o 3 5 4 65.83 67.85 1.36 o 4 5 4 0.04 0.32 0.50 o -5 6 4 0.44 0.83 0.54 o -4 6 4 6.78 7.63 0.57 o -3 6 4 12.82 13.07 0.59 o -2 6 4 18.47 18.63 0.59 o -1 6 4 0.53 0.42 0.65 o 0 6 4 130.88 132.39 1.14 o 1 6 4 23.79 24.46 0.62 o 2 6 4 53.88 58.72 1.26 o 3 6 4 2.26 2.61 0.60 o 4 6 4 163.30 156.28 1.38 o -4 7 4 5.08 5.15 0.64 o -3 7 4 68.93 64.39 1.14 o -2 7 4 0.73 0.23 0.60 o -1 7 4 501.03 500.64 8.91 o 0 7 4 0.06 0.12 0.77 o 1 7 4 2.32 2.65 0.91 o 2 7 4 0.18 0.23 0.64 o -7 1 5 0.38 0.73 0.42 o -6 1 5 7.06 7.60 0.36 o -5 1 5 0.26 0.32 0.36 o -4 1 5 75.56 70.99 0.98 o -3 1 5 0.12 0.06 0.32 o -2 1 5 424.66 437.32 3.86 o -1 1 5 1.48 1.63 0.36 o 0 1 5 1111.80 1113.94 19.29 o 1 1 5 55.43 55.74 0.94 o 2 1 5 337.79 334.70 4.23 o 3 1 5 0.42 0.60 0.34 o 4 1 5 262.20 274.65 7.24 o 5 1 5 8.42 9.36 0.42 o 6 1 5 11.45 11.45 0.54 o -7 2 5 19.99 20.35 0.55 o -6 2 5 13.68 14.40 0.45 o -5 2 5 20.85 18.97 0.38 o -4 2 5 15.95 15.26 0.43 o -3 2 5 154.34 150.42 1.89 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