#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236519.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_2236519_Fobs loop_ _publ_author_name 'Vitze, Hannes' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Sodium pentafluorophenylborate ; _journal_coeditor_code NG5300 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1371 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.995 _cell_angle_gamma 90.000 _cell_length_a 4.6813 _cell_length_b 6.1986 _cell_length_c 12.9930 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.8222 _[local]_cod_data_source_file ng5300Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa740 in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.09 _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' 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 0 110.23 122.46 21.87 o 2 0 0 788.41 805.59 98.05 o 3 0 0 20.11 25.46 5.59 o 4 0 0 0.15 0.13 4.58 o 5 0 0 20.15 19.66 4.62 o 1 1 0 709.06 784.67 45.07 o 2 1 0 502.17 591.25 31.59 o 3 1 0 226.30 275.54 12.42 o 4 1 0 22.88 23.19 5.05 o 5 1 0 23.52 24.92 4.67 o 0 2 0 171.48 152.29 13.52 o 1 2 0 159.03 166.86 18.50 o 2 2 0 269.46 365.93 30.58 o 3 2 0 346.03 380.33 34.30 o 4 2 0 319.86 314.78 17.19 o 5 2 0 28.47 21.99 3.46 o 1 3 0 540.34 575.38 16.67 o 2 3 0 143.36 169.52 12.10 o 3 3 0 35.73 47.51 5.86 o 4 3 0 241.87 241.91 32.04 o 5 3 0 6.23 2.68 3.31 o 0 4 0 394.14 404.81 23.09 o 1 4 0 56.48 48.43 5.74 o 2 4 0 33.31 44.85 4.60 o 3 4 0 16.23 22.71 4.34 o 4 4 0 5.00 8.11 4.11 o 1 5 0 205.31 201.24 28.48 o 2 5 0 108.41 124.33 9.50 o 3 5 0 1.71 6.28 3.67 o 4 5 0 3.70 12.74 6.18 o 0 6 0 3.28 4.45 9.05 o 1 6 0 32.52 29.26 5.82 o 2 6 0 19.46 26.36 4.55 o 3 6 0 15.35 19.11 4.75 o 1 7 0 2.45 -4.75 4.75 o 2 7 0 41.80 42.17 4.94 o -5 0 1 13.69 10.16 7.85 o -4 0 1 289.70 363.36 46.04 o -3 0 1 2.18 -2.79 4.15 o -2 0 1 3.50 6.90 5.62 o -1 0 1 278.89 262.45 10.99 o 1 0 1 410.95 467.28 108.43 o 2 0 1 126.13 123.22 7.17 o 3 0 1 0.27 3.16 5.16 o 4 0 1 29.73 24.62 4.85 o 5 0 1 34.60 31.33 6.06 o -5 1 1 7.40 7.66 2.96 o -4 1 1 35.40 45.50 7.13 o -3 1 1 204.14 216.82 12.85 o -2 1 1 455.55 498.01 24.82 o -1 1 1 2516.57 2572.94 90.85 o 0 1 1 217.99 285.83 21.40 o 1 1 1 464.36 460.09 21.01 o 2 1 1 998.80 1118.89 52.73 o 3 1 1 198.05 251.55 19.65 o 4 1 1 107.73 104.17 8.06 o 5 1 1 30.61 29.69 3.83 o -5 2 1 75.84 66.38 5.87 o -4 2 1 77.59 79.14 5.12 o -3 2 1 81.52 76.27 7.19 o -2 2 1 120.58 143.01 8.90 o -1 2 1 386.57 404.51 26.20 o 0 2 1 560.44 526.29 28.59 o 1 2 1 576.98 607.29 43.14 o 2 2 1 26.39 38.55 4.90 o 3 2 1 121.70 151.20 11.06 o 4 2 1 66.24 65.66 3.38 o 5 2 1 22.31 19.62 3.23 o -5 3 1 7.83 9.87 3.73 o -4 3 1 59.16 70.06 6.81 o -3 3 1 128.94 159.66 13.78 o -2 3 1 98.08 121.91 14.82 o -1 3 1 417.42 399.26 14.97 o 0 3 1 363.40 362.32 15.34 o 1 3 1 31.96 38.61 8.21 o 2 3 1 200.01 233.85 19.81 o 3 3 1 357.27 412.13 56.69 o 4 3 1 74.45 88.55 6.67 o 5 3 1 66.28 69.87 9.02 o -4 4 1 50.00 56.31 4.16 o -3 4 1 138.61 181.60 14.80 o -2 4 1 157.45 195.09 16.55 o -1 4 1 42.94 46.25 6.51 o 0 4 1 136.79 109.91 6.99 o 1 4 1 125.57 122.99 9.56 o 2 4 1 19.84 26.81 4.35 o 3 4 1 189.95 241.23 31.70 o 4 4 1 15.04 15.97 4.01 o -4 5 1 6.29 2.64 4.37 o -3 5 1 46.30 55.72 8.80 o -2 5 1 51.78 51.43 4.35 o -1 5 1 1.85 -2.05 9.40 o 0 5 1 14.58 17.34 5.61 o 1 5 1 29.56 19.62 7.29 o 2 5 1 67.05 70.36 4.57 o 3 5 1 0.62 10.98 4.59 o 4 5 1 9.01 8.33 5.37 o -3 6 1 9.50 12.48 4.68 o -2 6 1 0.60 0.19 3.83 o -1 6 1 62.55 48.33 6.83 o 0 6 1 42.43 37.50 5.85 o 1 6 1 290.73 216.77 19.61 o 2 6 1 31.73 37.35 4.57 o 3 6 1 34.81 32.35 12.17 o -2 7 1 18.37 19.94 4.99 o -1 7 1 6.39 5.73 6.83 o 0 7 1 17.55 13.75 5.65 o 1 7 1 12.09 13.06 5.46 o 2 7 1 57.22 50.40 8.96 o -5 0 2 2.29 0.35 4.75 o -4 0 2 35.56 42.72 9.34 o -3 0 2 142.63 133.26 6.86 o -2 0 2 20.16 18.16 4.50 o -1 0 2 330.96 305.68 13.99 o 1 0 2 21.26 30.65 8.39 o 2 0 2 942.04 1472.90 94.37 o 3 0 2 912.48 1179.79 64.26 o 4 0 2 505.80 467.19 14.82 o 5 0 2 14.33 16.14 4.92 o -5 1 2 29.12 28.61 3.47 o -4 1 2 95.48 95.19 6.29 o -3 1 2 59.46 55.69 4.88 o -2 1 2 46.34 53.00 3.24 o -1 1 2 4367.55 4099.23 79.86 o 0 1 2 477.76 531.14 96.11 o 1 1 2 34.29 32.12 5.14 o 2 1 2 835.73 960.74 55.34 o 3 1 2 79.78 88.15 4.80 o 4 1 2 28.16 28.96 4.52 o 5 1 2 11.04 11.79 3.41 o -5 2 2 147.14 123.65 9.66 o -4 2 2 279.25 272.05 12.44 o -3 2 2 68.60 75.70 5.63 o -2 2 2 328.66 399.59 31.82 o -1 2 2 190.66 215.10 8.11 o 0 2 2 206.61 252.81 19.11 o 1 2 2 839.32 764.32 14.48 o 2 2 2 84.47 101.97 5.71 o 3 2 2 32.28 34.64 3.79 o 4 2 2 19.50 21.61 3.07 o 5 2 2 11.28 10.45 3.10 o -5 3 2 47.09 40.15 5.73 o -4 3 2 49.48 59.12 7.07 o -3 3 2 54.23 60.40 7.50 o -2 3 2 18.90 18.37 3.96 o -1 3 2 751.61 774.03 58.24 o 0 3 2 356.85 323.64 23.61 o 1 3 2 10.48 16.09 6.08 o 2 3 2 258.81 321.97 32.50 o 3 3 2 402.14 488.66 56.52 o 4 3 2 2.53 2.20 4.58 o 5 3 2 90.79 88.09 8.38 o -4 4 2 49.14 54.10 7.75 o -3 4 2 5.95 14.06 5.03 o -2 4 2 173.79 201.76 15.14 o -1 4 2 192.28 184.22 8.44 o 0 4 2 507.29 456.51 15.59 o 1 4 2 8.14 10.06 10.46 o 2 4 2 28.03 28.23 3.96 o 3 4 2 83.52 98.05 12.13 o 4 4 2 26.22 25.42 5.57 o -4 5 2 1.37 -3.70 5.00 o -3 5 2 28.92 35.65 4.45 o -2 5 2 153.74 165.91 10.80 o -1 5 2 18.46 16.50 7.36 o 0 5 2 76.43 65.33 17.03 o 1 5 2 65.87 51.09 6.54 o 2 5 2 64.60 67.25 6.58 o 3 5 2 48.10 62.45 5.69 o 4 5 2 1.93 -1.52 5.49 o -3 6 2 0.72 5.02 3.60 o -2 6 2 13.55 10.24 3.59 o -1 6 2 12.47 15.02 5.61 o 0 6 2 2.19 8.90 14.27 o 1 6 2 41.96 35.21 7.12 o 2 6 2 50.81 61.33 9.52 o 3 6 2 36.76 43.03 6.95 o -2 7 2 10.28 -5.87 6.57 o -1 7 2 1.71 -0.71 5.57 o 0 7 2 72.95 60.22 7.68 o 1 7 2 2.48 6.61 7.10 o -5 0 3 0.23 -4.64 4.64 o -4 0 3 70.82 74.62 9.77 o -3 0 3 256.86 260.85 29.19 o -2 0 3 674.95 530.89 38.62 o -1 0 3 1305.70 1001.50 65.81 o 0 0 3 1.85 1.93 4.13 o 1 0 3 144.76 190.52 13.61 o 2 0 3 1.75 11.76 7.93 o 3 0 3 13.98 17.20 5.46 o 4 0 3 75.48 68.83 6.24 o 5 0 3 78.77 69.99 13.01 o -5 1 3 247.40 228.56 6.57 o -4 1 3 17.59 19.63 2.81 o -3 1 3 42.39 42.43 3.44 o -2 1 3 478.39 502.86 36.68 o -1 1 3 2388.13 2048.94 73.42 o 0 1 3 104.68 91.50 12.35 o 1 1 3 380.19 334.24 17.83 o 2 1 3 228.99 307.44 24.88 o 3 1 3 30.39 30.77 4.08 o 4 1 3 0.28 1.90 3.52 o 5 1 3 93.57 85.43 6.91 o -5 2 3 27.31 25.18 3.83 o -4 2 3 15.02 15.97 3.21 o -3 2 3 181.36 191.84 19.47 o -2 2 3 176.35 166.62 15.84 o -1 2 3 276.17 265.32 19.76 o 0 2 3 363.22 305.88 19.97 o 1 2 3 1573.79 1518.89 73.68 o 2 2 3 200.34 219.43 10.79 o 3 2 3 18.90 21.08 3.92 o 4 2 3 104.33 114.22 11.77 o 5 2 3 11.54 9.14 3.27 o -5 3 3 10.42 9.12 3.08 o -4 3 3 27.91 27.95 3.33 o -3 3 3 30.91 34.35 7.02 o -2 3 3 131.90 128.76 8.65 o -1 3 3 225.99 259.61 29.41 o 0 3 3 482.51 445.44 30.11 o 1 3 3 124.62 123.06 11.73 o 2 3 3 180.15 210.14 13.90 o 3 3 3 272.72 300.29 32.09 o 4 3 3 37.90 53.83 10.42 o 5 3 3 15.15 19.42 4.87 o -4 4 3 16.93 16.60 4.64 o -3 4 3 167.94 179.67 24.11 o -2 4 3 55.81 71.42 8.03 o -1 4 3 89.65 92.57 7.43 o 0 4 3 26.33 25.96 5.95 o 1 4 3 129.86 126.83 16.32 o 2 4 3 177.77 185.37 12.97 o 3 4 3 6.34 14.79 5.66 o 4 4 3 9.27 5.68 6.51 o -4 5 3 38.71 44.99 7.49 o -3 5 3 55.08 57.27 7.24 o -2 5 3 56.88 57.33 5.06 o -1 5 3 67.78 85.50 11.85 o 0 5 3 113.50 106.08 7.19 o 1 5 3 97.57 91.43 6.36 o 2 5 3 0.32 4.76 5.33 o 3 5 3 11.15 14.44 4.71 o 4 5 3 2.43 1.37 4.79 o -3 6 3 9.69 13.92 6.23 o -2 6 3 24.83 20.97 3.77 o -1 6 3 36.99 28.69 5.82 o 0 6 3 3.12 6.01 4.83 o 1 6 3 44.86 36.90 5.34 o 2 6 3 19.50 19.44 3.78 o 3 6 3 3.23 8.54 5.87 o -1 7 3 14.92 8.65 7.00 o 0 7 3 16.79 12.31 7.32 o 1 7 3 1.63 2.61 5.78 o -5 0 4 9.51 5.32 4.10 o -4 0 4 7.38 15.39 5.51 o -3 0 4 174.47 155.70 15.50 o -2 0 4 21.16 17.02 5.39 o -1 0 4 119.26 119.74 21.18 o 0 0 4 194.77 199.12 12.90 o 1 0 4 792.17 861.75 208.00 o 2 0 4 95.45 101.42 16.87 o 3 0 4 1.95 2.56 5.28 o 4 0 4 14.22 18.83 6.04 o 5 0 4 39.42 31.69 5.93 o -5 1 4 75.04 69.18 3.34 o -4 1 4 46.29 41.27 2.81 o -3 1 4 173.21 158.64 6.27 o -2 1 4 310.54 287.94 14.39 o -1 1 4 794.37 744.45 39.19 o 0 1 4 1442.64 1023.18 107.95 o 1 1 4 217.69 199.14 18.59 o 2 1 4 232.28 287.09 34.26 o 3 1 4 437.88 477.12 32.10 o 4 1 4 69.63 66.41 4.55 o 5 1 4 22.15 15.68 3.43 o -5 2 4 40.75 34.14 3.69 o -4 2 4 19.18 21.53 3.01 o -3 2 4 48.92 42.01 6.26 o -2 2 4 2021.28 1880.30 147.36 o -1 2 4 269.48 276.81 13.76 o 0 2 4 298.94 359.90 82.54 o 1 2 4 1039.22 978.89 38.40 o 2 2 4 8.33 4.63 4.44 o 3 2 4 2.69 2.80 3.65 o 4 2 4 8.73 13.10 2.98 o 5 2 4 62.08 50.29 4.52 o -5 3 4 1.21 0.46 3.91 o -4 3 4 38.93 36.35 4.68 o -3 3 4 36.24 32.79 3.84 o -2 3 4 208.81 203.04 19.22 o -1 3 4 464.11 464.13 30.39 o 0 3 4 345.88 335.00 13.09 o 1 3 4 33.81 31.72 5.87 o 2 3 4 18.72 13.68 5.04 o 3 3 4 141.26 162.74 10.81 o 4 3 4 79.03 101.52 6.75 o -4 4 4 10.67 11.65 3.68 o -3 4 4 25.81 22.77 4.33 o -2 4 4 26.08 31.00 3.80 o -1 4 4 7.11 4.88 5.49 o 0 4 4 130.84 139.31 9.13 o 1 4 4 15.04 10.97 6.48 o 2 4 4 843.29 906.37 17.73 o 3 4 4 17.43 17.62 4.51 o 4 4 4 77.98 86.65 7.91 o -4 5 4 24.27 28.48 4.15 o -3 5 4 5.75 8.78 4.96 o -2 5 4 21.59 18.00 3.51 o -1 5 4 55.26 55.60 8.56 o 0 5 4 47.61 51.12 6.66 o 1 5 4 196.28 165.53 9.74 o 2 5 4 89.03 90.18 8.44 o 3 5 4 9.90 10.35 4.88 o -3 6 4 7.27 7.72 3.80 o -2 6 4 25.05 26.76 5.12 o -1 6 4 67.43 68.20 6.41 o 0 6 4 10.31 10.88 5.81 o 1 6 4 41.49 34.86 6.28 o 2 6 4 2.68 5.52 4.00 o 3 6 4 3.73 6.71 10.24 o -1 7 4 3.24 13.96 6.03 o 0 7 4 21.45 6.06 12.10 o 1 7 4 6.71 3.61 7.53 o -5 0 5 19.99 31.06 11.34 o -4 0 5 0.04 1.49 4.31 o -3 0 5 3.59 12.10 4.22 o -2 0 5 217.75 221.84 7.98 o -1 0 5 756.28 748.61 48.80 o 0 0 5 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4 5 32.52 30.55 4.21 o -2 4 5 86.47 100.43 9.16 o -1 4 5 52.36 49.88 6.20 o 0 4 5 357.66 318.16 17.18 o 1 4 5 13.32 5.51 4.51 o 2 4 5 187.42 204.31 8.71 o 3 4 5 3.29 0.02 6.00 o 4 4 5 4.88 6.66 5.43 o -3 5 5 19.43 15.87 4.36 o -2 5 5 20.04 24.73 3.89 o -1 5 5 60.34 63.94 11.14 o 0 5 5 274.36 282.65 11.76 o 1 5 5 286.74 268.46 23.87 o 2 5 5 18.27 21.78 4.89 o 3 5 5 46.03 48.05 10.26 o -2 6 5 4.01 3.60 3.22 o -1 6 5 10.87 22.14 6.67 o 0 6 5 6.11 -1.22 6.65 o 1 6 5 27.92 30.37 7.66 o 2 6 5 9.23 6.97 4.29 o -1 7 5 5.13 11.56 5.43 o 0 7 5 9.09 1.81 10.09 o -5 0 6 0.20 4.78 4.30 o -4 0 6 57.92 57.43 8.97 o -3 0 6 173.15 157.08 18.44 o -2 0 6 122.63 105.79 4.47 o -1 0 6 98.92 89.91 27.92 o 0 0 6 300.90 272.11 59.52 o 1 0 6 66.65 63.05 10.61 o 2 0 6 461.44 406.46 15.46 o 3 0 6 59.86 60.31 7.04 o 4 0 6 15.48 10.02 4.91 o 5 0 6 10.82 8.54 6.13 o -5 1 6 2.48 5.06 2.96 o -4 1 6 23.44 24.18 3.05 o -3 1 6 305.43 288.28 8.23 o -2 1 6 17.40 17.95 3.38 o -1 1 6 210.61 191.81 17.26 o 0 1 6 369.84 426.99 83.97 o 1 1 6 711.21 695.14 73.05 o 2 1 6 105.19 95.79 6.06 o 3 1 6 304.02 317.61 17.50 o 4 1 6 131.28 122.40 5.85 o 5 1 6 8.60 5.43 3.95 o -5 2 6 6.94 7.87 3.52 o -4 2 6 7.06 10.40 2.64 o -3 2 6 66.68 69.23 3.65 o -2 2 6 504.82 476.48 40.57 o -1 2 6 96.42 79.33 18.43 o 0 2 6 51.38 51.05 9.53 o 1 2 6 204.95 191.94 12.58 o 2 2 6 191.43 220.29 16.98 o 3 2 6 185.86 208.99 9.18 o 4 2 6 58.96 49.46 3.60 o -4 3 6 63.03 62.49 6.30 o -3 3 6 54.45 57.03 7.76 o -2 3 6 9.46 11.04 3.60 o -1 3 6 139.13 129.75 14.34 o 0 3 6 56.37 55.43 7.92 o 1 3 6 45.46 53.74 7.78 o 2 3 6 74.14 79.46 5.46 o 3 3 6 17.74 22.79 5.14 o 4 3 6 27.88 38.32 5.49 o -4 4 6 29.99 25.12 5.04 o -3 4 6 49.75 51.62 4.90 o -2 4 6 44.70 47.65 3.58 o -1 4 6 49.83 49.42 5.38 o 0 4 6 136.05 140.36 18.17 o 1 4 6 37.38 35.02 5.83 o 2 4 6 0.99 2.18 5.81 o 3 4 6 19.64 17.97 6.18 o 4 4 6 3.76 4.67 5.71 o -3 5 6 14.56 20.27 3.92 o -2 5 6 16.29 14.70 3.70 o -1 5 6 19.16 22.44 6.12 o 0 5 6 74.79 81.63 6.74 o 1 5 6 189.56 165.42 16.07 o 2 5 6 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