#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/99/2209984.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_2209984_Fobs loop_ _publ_author_name 'Fletcher Claville, Michelle O.' 'Payne, Roosevelt J.' 'Fronczek, Frank R.' _publ_section_title ; (Bromomethyl)trimethylammonium tetrafluoroborate ; _journal_coeditor_code RZ2057 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3452 _journal_page_last o3454 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.274 _cell_angle_gamma 90.000 _cell_length_a 5.9478 _cell_length_b 7.7276 _cell_length_c 9.4280 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.6745 _[local]_cod_data_source_file rz2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Shelly2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.96 _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' '-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 2266.85 2141.44 27.06 o 2 0 0 2558.73 2692.36 35.18 o 3 0 0 1065.42 1138.75 18.43 o 4 0 0 3.53 5.62 2.59 o 5 0 0 298.50 314.04 9.09 o 6 0 0 262.13 267.56 11.01 o 7 0 0 164.55 143.57 11.14 o 8 0 0 12.50 -2.31 13.60 o 1 1 0 718.57 738.73 7.56 o 2 1 0 2515.59 2551.23 25.28 o 3 1 0 1230.61 1212.09 12.65 o 4 1 0 651.52 658.65 12.74 o 5 1 0 314.51 305.88 7.25 o 6 1 0 1.14 -0.10 3.22 o 7 1 0 8.28 13.28 8.99 o 8 1 0 173.16 158.81 15.15 o 0 2 0 11872.71 11217.52 113.18 o 1 2 0 2812.37 2795.00 49.63 o 2 2 0 335.59 347.89 5.08 o 3 2 0 0.40 1.03 2.19 o 4 2 0 89.85 81.20 2.70 o 5 2 0 9.78 10.92 5.26 o 6 2 0 422.83 372.53 18.73 o 7 2 0 119.12 127.23 14.14 o 8 2 0 89.29 70.13 10.21 o 1 3 0 19.91 14.32 0.96 o 2 3 0 870.43 818.96 18.80 o 3 3 0 243.60 237.81 4.51 o 4 3 0 931.22 942.01 22.74 o 5 3 0 220.46 205.20 7.81 o 6 3 0 96.66 88.56 7.19 o 7 3 0 6.30 10.45 8.26 o 8 3 0 66.46 53.82 8.55 o 0 4 0 3502.49 3502.89 44.45 o 1 4 0 2857.31 2993.00 83.07 o 2 4 0 134.68 153.78 3.17 o 3 4 0 123.32 141.39 4.01 o 4 4 0 133.75 135.05 4.61 o 5 4 0 10.34 9.87 4.09 o 6 4 0 406.16 390.36 12.64 o 7 4 0 69.39 65.28 9.70 o 1 5 0 325.03 331.99 4.31 o 2 5 0 897.90 881.28 9.35 o 3 5 0 540.81 529.74 11.87 o 4 5 0 462.65 450.33 9.97 o 5 5 0 165.65 158.42 9.26 o 6 5 0 0.93 0.05 2.49 o 7 5 0 11.74 16.67 9.80 o 0 6 0 5539.81 5639.25 288.40 o 1 6 0 635.87 647.45 13.48 o 2 6 0 630.74 639.89 7.95 o 3 6 0 169.32 173.12 4.35 o 4 6 0 33.05 26.83 5.33 o 5 6 0 132.34 121.56 7.99 o 6 6 0 134.68 156.11 12.01 o 7 6 0 58.02 62.34 10.88 o 1 7 0 235.59 237.50 7.23 o 2 7 0 491.08 490.06 8.18 o 3 7 0 517.88 493.28 10.78 o 4 7 0 177.58 182.79 10.83 o 5 7 0 107.38 112.10 10.85 o 6 7 0 11.91 25.45 9.21 o 0 8 0 1819.35 1803.66 39.54 o 1 8 0 315.14 310.65 8.55 o 2 8 0 241.70 243.75 10.20 o 3 8 0 14.17 14.42 5.10 o 4 8 0 2.00 8.98 6.13 o 5 8 0 23.03 24.17 9.77 o 6 8 0 59.13 78.45 21.58 o 1 9 0 12.07 12.31 3.82 o 2 9 0 87.16 66.73 6.29 o 3 9 0 95.97 97.99 6.67 o 4 9 0 127.62 127.88 9.06 o 5 9 0 58.24 43.54 6.34 o 0 10 0 317.53 311.72 13.01 o 1 10 0 292.51 277.61 9.09 o 2 10 0 20.37 -2.03 8.41 o 3 10 0 28.31 27.94 8.98 o 4 10 0 8.74 1.28 8.49 o 1 11 0 15.21 17.21 14.34 o 2 11 0 62.19 44.82 14.16 o -8 0 1 3.34 14.16 13.13 o -7 0 1 545.58 504.80 18.72 o -6 0 1 356.56 367.86 14.15 o -5 0 1 1853.58 1765.95 39.14 o -4 0 1 3.19 6.41 3.08 o -3 0 1 104.04 110.77 3.72 o -2 0 1 1944.09 1877.67 30.74 o -1 0 1 733.32 649.53 13.95 o 1 0 1 3276.77 3305.31 39.30 o 2 0 1 1987.34 2014.21 26.03 o 3 0 1 61.12 57.17 2.67 o 4 0 1 235.40 245.04 6.01 o 5 0 1 282.81 290.09 8.73 o 6 0 1 51.01 49.00 6.49 o 7 0 1 9.05 21.57 12.06 o 8 0 1 54.52 64.65 17.27 o -8 1 1 133.77 131.22 15.83 o -7 1 1 52.06 47.38 6.51 o -6 1 1 1.52 6.67 6.17 o -5 1 1 549.59 526.80 11.77 o -4 1 1 1412.21 1437.32 16.29 o -3 1 1 1315.82 1267.57 14.55 o -2 1 1 1717.18 1656.94 18.85 o -1 1 1 957.85 999.38 11.45 o 1 1 1 5050.21 5155.31 46.50 o 2 1 1 92.45 83.76 1.96 o 3 1 1 3590.72 3746.66 33.52 o 4 1 1 489.60 475.20 6.92 o 5 1 1 392.69 394.84 7.21 o 6 1 1 60.09 56.91 7.67 o 7 1 1 0.91 5.28 5.92 o 8 1 1 3.84 -11.81 11.81 o -8 2 1 9.18 11.14 8.81 o -7 2 1 150.19 155.17 9.24 o -6 2 1 409.27 402.07 16.45 o -5 2 1 874.37 872.23 15.73 o -4 2 1 349.21 352.94 5.73 o -3 2 1 155.39 150.09 4.13 o -2 2 1 5.58 4.54 2.05 o -1 2 1 1282.41 1337.95 14.91 o 0 2 1 1643.59 1556.47 30.53 o 1 2 1 7711.03 7663.54 64.92 o 2 2 1 2682.32 2741.12 26.83 o 3 2 1 3.25 3.85 2.94 o 4 2 1 327.75 335.15 10.30 o 5 2 1 474.70 480.95 12.21 o 6 2 1 107.03 106.44 7.02 o 7 2 1 40.22 39.02 10.27 o 8 2 1 27.02 30.26 10.54 o -8 3 1 74.08 69.63 10.70 o -7 3 1 11.30 2.78 5.99 o -6 3 1 37.93 33.28 6.40 o -5 3 1 425.79 397.49 10.27 o -4 3 1 173.78 171.96 4.73 o -3 3 1 1907.54 1880.31 19.42 o -2 3 1 219.46 191.33 4.87 o -1 3 1 1265.09 1268.81 15.46 o 0 3 1 12.37 9.18 0.72 o 1 3 1 253.22 243.61 3.00 o 2 3 1 2676.94 2772.81 26.38 o 3 3 1 1516.22 1520.44 39.36 o 4 3 1 1844.51 1837.08 27.08 o 5 3 1 107.32 110.93 15.06 o 6 3 1 200.06 186.28 9.98 o 7 3 1 76.06 76.13 8.58 o 8 3 1 4.00 12.47 8.87 o -8 4 1 16.89 13.80 9.16 o -7 4 1 61.99 60.88 8.44 o -6 4 1 348.72 330.79 12.46 o -5 4 1 452.75 447.77 11.16 o -4 4 1 400.21 387.19 10.76 o -3 4 1 141.31 151.55 3.20 o -2 4 1 28.02 35.34 1.60 o -1 4 1 1310.48 1320.89 20.47 o 0 4 1 749.40 733.98 16.11 o 1 4 1 4450.58 4474.17 36.59 o 2 4 1 1422.58 1403.35 15.31 o 3 4 1 20.27 25.05 2.74 o 4 4 1 339.90 323.75 7.86 o 5 4 1 399.01 387.11 11.63 o 6 4 1 101.26 105.07 12.51 o 7 4 1 34.22 31.46 10.99 o -7 5 1 14.94 34.55 11.11 o -6 5 1 0.20 -1.04 7.55 o -5 5 1 353.49 370.67 13.93 o -4 5 1 462.49 470.66 9.00 o -3 5 1 905.00 913.60 36.39 o -2 5 1 408.32 414.64 5.76 o -1 5 1 17.33 14.56 1.54 o 0 5 1 13.09 12.00 2.85 o 1 5 1 792.19 814.90 17.44 o 2 5 1 554.64 556.30 9.47 o 3 5 1 1051.96 1028.68 14.82 o 4 5 1 489.54 478.72 10.45 o 5 5 1 142.67 131.56 7.64 o 6 5 1 80.76 81.80 18.32 o 7 5 1 4.93 -2.31 12.88 o -7 6 1 242.94 275.45 19.68 o -6 6 1 187.07 233.06 19.07 o -5 6 1 691.24 725.96 25.92 o -4 6 1 9.17 -1.85 4.73 o -3 6 1 20.29 19.53 2.92 o -2 6 1 428.54 448.42 11.92 o -1 6 1 446.44 442.09 5.46 o 0 6 1 746.85 749.56 33.71 o 1 6 1 856.32 869.69 16.59 o 2 6 1 494.69 519.19 7.05 o 3 6 1 0.24 1.42 1.92 o 4 6 1 124.04 109.12 6.85 o 5 6 1 86.86 84.66 7.29 o 6 6 1 20.10 20.55 8.72 o 7 6 1 2.69 5.10 8.67 o -6 7 1 5.67 9.95 12.54 o -5 7 1 150.83 153.73 11.52 o -4 7 1 523.67 528.12 19.88 o -3 7 1 294.98 304.93 13.27 o -2 7 1 526.20 528.06 7.61 o -1 7 1 76.64 78.22 4.02 o 0 7 1 51.35 49.43 3.34 o 1 7 1 888.40 890.28 11.69 o 2 7 1 49.32 47.26 2.22 o 3 7 1 823.41 841.22 15.63 o 4 7 1 91.55 106.93 7.72 o 5 7 1 198.88 199.19 12.65 o 6 7 1 20.00 15.65 10.52 o -6 8 1 81.87 56.67 11.83 o -5 8 1 313.16 351.96 20.43 o -4 8 1 35.55 46.77 6.13 o -3 8 1 0.27 1.03 5.87 o -2 8 1 78.57 70.99 4.85 o -1 8 1 196.66 198.74 6.31 o 0 8 1 467.95 462.50 10.35 o 1 8 1 709.26 710.42 12.99 o 2 8 1 360.05 392.57 11.54 o 3 8 1 2.82 5.10 5.36 o 4 8 1 71.94 66.22 7.03 o 5 8 1 91.99 86.62 14.01 o -5 9 1 37.64 20.27 11.54 o -4 9 1 53.88 50.34 8.65 o -3 9 1 213.79 200.10 8.62 o -2 9 1 160.93 147.45 7.39 o -1 9 1 82.81 79.59 4.57 o 0 9 1 4.86 8.49 3.36 o 1 9 1 85.63 92.67 5.23 o 2 9 1 237.43 256.14 9.24 o 3 9 1 331.66 315.70 11.96 o 4 9 1 320.54 320.26 12.60 o 5 9 1 65.00 52.18 9.49 o -4 10 1 75.19 38.43 10.31 o -3 10 1 0.26 1.51 8.64 o -2 10 1 2.28 6.64 7.67 o -1 10 1 138.21 155.70 8.01 o 0 10 1 166.52 176.34 8.93 o 1 10 1 549.08 540.66 14.15 o 2 10 1 169.32 172.13 8.83 o 3 10 1 10.85 11.31 6.46 o -2 11 1 36.17 33.43 8.16 o -1 11 1 13.58 18.16 9.41 o 0 11 1 7.71 3.33 7.72 o 1 11 1 47.96 23.55 14.62 o -8 0 2 151.18 126.09 16.91 o -7 0 2 148.46 152.53 11.47 o -6 0 2 83.45 77.05 6.47 o -5 0 2 375.48 363.65 10.99 o -4 0 2 507.04 524.02 11.00 o -3 0 2 385.63 409.25 9.74 o -2 0 2 35.96 39.44 3.62 o -1 0 2 2527.89 2808.63 37.77 o 0 0 2 34.76 41.26 1.85 o 1 0 2 3891.11 3878.72 50.56 o 2 0 2 39.25 29.84 1.74 o 3 0 2 1893.56 1926.92 25.40 o 4 0 2 403.25 410.99 9.09 o 5 0 2 308.82 307.25 8.99 o 6 0 2 865.04 847.61 33.62 o 7 0 2 171.19 212.04 23.79 o 8 0 2 19.96 5.11 12.80 o -8 1 2 3.65 14.05 10.39 o -7 1 2 85.83 86.49 7.99 o -6 1 2 190.83 176.39 6.46 o -5 1 2 22.84 14.42 3.00 o -4 1 2 2550.71 2512.34 27.92 o -3 1 2 1661.43 1601.10 20.45 o -2 1 2 3095.09 2939.82 36.17 o -1 1 2 537.14 539.47 9.71 o 0 1 2 8.61 9.25 1.41 o 1 1 2 126.58 127.45 3.08 o 2 1 2 437.26 420.23 7.57 o 3 1 2 1275.40 1285.21 13.41 o 4 1 2 795.69 802.14 11.50 o 5 1 2 616.58 617.28 15.18 o 6 1 2 47.33 51.78 7.57 o 7 1 2 3.56 3.92 15.17 o 8 1 2 15.93 4.60 10.55 o -8 2 2 109.44 97.90 8.65 o -7 2 2 149.34 153.33 8.93 o -6 2 2 177.14 173.24 13.82 o -5 2 2 701.34 684.44 12.41 o -4 2 2 512.47 546.40 7.90 o -3 2 2 432.93 430.83 7.28 o -2 2 2 1365.46 1365.32 16.36 o -1 2 2 3191.51 3283.81 28.44 o 0 2 2 1961.81 1911.77 17.25 o 1 2 2 1142.64 1072.37 13.68 o 2 2 2 200.64 180.66 3.18 o 3 2 2 239.35 238.07 3.80 o 4 2 2 123.35 130.43 3.43 o 5 2 2 700.92 700.58 16.48 o 6 2 2 359.94 353.90 12.83 o 7 2 2 160.37 179.44 19.66 o 8 2 2 5.45 -10.77 12.31 o -8 3 2 89.29 97.37 10.44 o -7 3 2 59.49 56.40 7.95 o -6 3 2 0.41 0.77 6.14 o -5 3 2 397.44 387.85 8.48 o -4 3 2 1197.13 1201.88 16.47 o -3 3 2 4904.42 4872.16 51.67 o -2 3 2 978.16 981.60 13.07 o -1 3 2 2483.46 2616.10 49.47 o 0 3 2 1859.29 1987.18 18.18 o 1 3 2 24.06 24.89 1.34 o 2 3 2 2165.29 2170.78 21.12 o 3 3 2 367.57 364.36 8.57 o 4 3 2 693.56 682.00 11.62 o 5 3 2 127.16 137.31 7.72 o 6 3 2 23.02 23.87 7.06 o 7 3 2 0.11 -4.22 7.46 o -8 4 2 77.60 75.63 11.13 o -7 4 2 120.08 101.50 10.01 o -6 4 2 147.28 158.66 19.17 o -5 4 2 633.91 607.11 13.27 o -4 4 2 430.66 438.80 7.08 o -3 4 2 359.02 368.59 5.66 o -2 4 2 1029.40 1033.81 21.62 o -1 4 2 1385.46 1400.44 45.40 o 0 4 2 1718.58 1665.87 15.69 o 1 4 2 360.00 325.01 4.44 o 2 4 2 232.54 223.57 3.55 o 3 4 2 31.10 28.86 2.54 o 4 4 2 38.72 34.52 5.66 o 5 4 2 693.82 656.34 16.77 o 6 4 2 185.98 168.02 10.66 o 7 4 2 143.93 129.93 30.10 o -7 5 2 33.18 26.94 10.47 o -6 5 2 37.51 54.75 10.44 o -5 5 2 101.14 97.47 6.75 o -4 5 2 933.54 955.17 13.65 o -3 5 2 1276.67 1311.44 29.12 o -2 5 2 898.68 907.01 11.37 o -1 5 2 605.30 622.58 15.67 o 0 5 2 62.25 72.98 1.77 o 1 5 2 12.59 12.45 1.26 o 2 5 2 610.03 614.44 17.45 o 3 5 2 438.33 457.22 20.11 o 4 5 2 496.87 502.14 23.56 o 5 5 2 213.03 232.39 14.46 o 6 5 2 56.06 51.26 9.79 o 7 5 2 1.79 3.57 10.24 o -7 6 2 71.45 56.19 11.06 o -6 6 2 27.37 35.89 9.03 o -5 6 2 133.24 109.75 9.39 o -4 6 2 180.87 178.09 6.95 o -3 6 2 57.74 52.43 2.37 o -2 6 2 60.46 73.16 2.02 o -1 6 2 749.47 771.29 20.55 o 0 6 2 164.11 155.06 2.95 o 1 6 2 972.18 1003.23 11.46 o 2 6 2 76.03 85.96 3.82 o 3 6 2 496.39 502.65 9.49 o 4 6 2 85.88 77.13 6.74 o 5 6 2 179.96 167.88 11.39 o 6 6 2 373.91 340.67 20.10 o -6 7 2 107.26 95.78 11.29 o -5 7 2 11.11 13.34 11.01 o -4 7 2 793.04 805.06 25.47 o -3 7 2 257.28 266.83 8.03 o -2 7 2 834.65 852.95 10.74 o -1 7 2 78.10 77.61 2.45 o 0 7 2 50.61 53.08 4.77 o 1 7 2 70.69 76.91 3.99 o 2 7 2 125.82 138.03 3.62 o 3 7 2 418.67 455.65 11.49 o 4 7 2 240.81 253.31 21.88 o 5 7 2 217.10 243.95 14.50 o 6 7 2 30.74 49.20 11.01 o -6 8 2 52.34 34.17 13.11 o -5 8 2 135.75 119.70 8.42 o -4 8 2 141.36 127.53 7.24 o -3 8 2 24.83 14.65 3.31 o -2 8 2 70.25 76.20 4.18 o -1 8 2 498.46 512.76 10.89 o 0 8 2 217.73 233.59 6.13 o 1 8 2 396.45 406.34 10.75 o 2 8 2 33.33 35.18 4.18 o 3 8 2 73.50 82.48 6.98 o 4 8 2 72.16 63.37 6.36 o 5 8 2 152.88 165.45 12.78 o -5 9 2 72.84 64.91 10.85 o -4 9 2 351.97 382.07 21.31 o -3 9 2 589.45 656.65 23.81 o -2 9 2 290.69 300.49 14.45 o -1 9 2 174.71 189.79 11.91 o 0 9 2 50.54 43.97 3.82 o 1 9 2 51.45 58.37 4.64 o 2 9 2 309.77 310.59 11.29 o 3 9 2 110.03 119.69 7.36 o 4 9 2 102.75 94.85 8.72 o -4 10 2 77.93 72.35 12.55 o -3 10 2 26.76 29.84 8.23 o -2 10 2 89.67 76.20 9.52 o -1 10 2 204.52 208.79 11.57 o 0 10 2 240.83 235.03 9.34 o 1 10 2 76.60 99.91 9.29 o 2 10 2 38.26 28.78 6.70 o 3 10 2 2.14 6.16 5.41 o -2 11 2 80.40 72.89 11.75 o -1 11 2 95.85 71.25 9.19 o 0 11 2 11.13 0.77 6.44 o 1 11 2 1.37 -1.82 6.16 o -8 0 3 50.94 65.93 14.57 o -7 0 3 64.60 75.63 8.08 o -6 0 3 982.09 939.98 27.54 o -5 0 3 12.71 10.98 4.36 o -4 0 3 1010.03 1014.20 20.44 o -3 0 3 356.72 392.48 9.53 o -2 0 3 684.80 725.87 12.98 o -1 0 3 4813.57 5093.14 62.72 o 0 0 3 6745.96 6674.43 91.00 o 1 0 3 7242.98 7224.01 99.95 o 2 0 3 430.30 422.38 7.92 o 3 0 3 38.28 43.13 3.16 o 4 0 3 196.75 184.13 6.96 o 5 0 3 72.40 72.35 6.26 o 6 0 3 488.40 489.75 30.51 o 7 0 3 155.47 115.88 18.96 o -8 1 3 83.41 74.45 13.29 o -7 1 3 77.45 85.34 5.94 o -6 1 3 0.65 3.22 3.60 o -5 1 3 109.53 107.39 7.47 o -4 1 3 1193.07 1170.05 16.68 o -3 1 3 2148.85 2132.67 27.71 o -2 1 3 5960.46 6180.34 61.89 o -1 1 3 2106.29 2202.92 20.85 o 0 1 3 78.70 80.39 3.00 o 1 1 3 269.40 266.13 4.02 o 2 1 3 1995.26 1988.30 20.28 o 3 1 3 260.06 242.98 4.19 o 4 1 3 597.99 619.83 9.87 o 5 1 3 33.78 40.95 3.23 o 6 1 3 20.90 27.11 14.31 o 7 1 3 7.49 12.06 17.97 o -8 2 3 62.33 73.80 12.17 o -7 2 3 282.29 270.69 24.91 o -6 2 3 543.77 540.39 12.51 o 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