#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221917.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_2221917_Fobs loop_ _publ_author_name 'Tobin, John M.' 'Masuda, Jason D.' _publ_section_title ; 2,6-Bis(trifluoromethyl)benzoic acid ; _journal_coeditor_code BI2369 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1217 _journal_volume 65 _journal_year 2009 _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 94.961 _cell_angle_gamma 90.000 _cell_length_a 10.8731 _cell_length_b 15.7554 _cell_length_c 11.5608 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bi2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JDM104_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.23 _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 2 0 0 3158.18 3097.03 36.73 o 3 0 0 8025.05 7551.68 89.00 o 4 0 0 28.95 49.21 0.98 o 5 0 0 3419.71 3304.90 59.16 o 6 0 0 210.01 198.88 3.25 o 7 0 0 446.96 432.19 6.50 o 8 0 0 228.22 208.51 3.58 o 9 0 0 2.60 4.66 1.61 o 10 0 0 185.24 187.82 3.58 o 11 0 0 17.98 18.65 1.30 o 12 0 0 1.73 -0.23 1.15 o 1 1 0 2427.37 2333.33 43.82 o 2 1 0 4074.74 3781.62 41.57 o 3 1 0 325.06 336.56 3.16 o 4 1 0 3066.87 2887.17 25.96 o 5 1 0 4167.33 4331.45 38.83 o 6 1 0 26.08 21.01 0.62 o 7 1 0 98.12 109.91 1.44 o 8 1 0 130.87 131.55 1.84 o 9 1 0 12.73 6.09 0.69 o 10 1 0 35.43 34.82 1.08 o 11 1 0 39.87 37.14 1.15 o 12 1 0 7.55 8.21 0.73 o 1 2 0 1.30 1.89 0.23 o 2 2 0 6405.46 6055.75 46.92 o 3 2 0 3220.91 3183.38 32.53 o 4 2 0 252.07 241.70 2.34 o 5 2 0 5.75 16.95 0.74 o 6 2 0 19.76 27.31 0.67 o 7 2 0 0.69 0.46 0.41 o 8 2 0 0.01 1.84 0.50 o 9 2 0 0.73 0.09 0.73 o 10 2 0 115.97 111.61 1.84 o 11 2 0 43.71 52.13 1.31 o 12 2 0 21.02 22.42 1.02 o 1 3 0 3834.13 3734.01 38.27 o 2 3 0 1701.92 1547.32 11.26 o 3 3 0 2666.38 2725.65 21.00 o 4 3 0 934.59 963.27 7.52 o 5 3 0 503.00 466.52 3.79 o 6 3 0 515.58 589.53 5.11 o 7 3 0 114.21 126.06 1.55 o 8 3 0 5.33 7.16 0.72 o 9 3 0 58.21 63.31 1.25 o 10 3 0 4.00 5.08 0.69 o 11 3 0 181.24 174.99 3.05 o 12 3 0 19.41 18.67 1.06 o 0 4 0 1078.00 1053.26 12.62 o 1 4 0 17796.28 15919.73 277.39 o 2 4 0 617.89 649.45 5.12 o 3 4 0 3422.54 3301.45 23.85 o 4 4 0 222.15 206.77 1.68 o 5 4 0 768.18 783.72 6.21 o 6 4 0 431.81 425.64 3.77 o 7 4 0 46.31 42.73 0.99 o 8 4 0 161.03 167.50 1.97 o 9 4 0 55.77 68.22 1.25 o 10 4 0 183.18 185.29 2.46 o 11 4 0 0.01 0.61 0.80 o 12 4 0 0.60 0.15 0.80 o 1 5 0 638.02 552.19 4.80 o 2 5 0 354.93 316.72 3.56 o 3 5 0 2133.19 2137.05 15.49 o 4 5 0 158.26 174.54 1.45 o 5 5 0 617.52 659.34 4.94 o 6 5 0 1956.01 1998.44 14.56 o 7 5 0 105.77 93.06 1.27 o 8 5 0 324.25 330.78 3.60 o 9 5 0 3.88 3.93 0.73 o 10 5 0 55.66 51.86 1.49 o 11 5 0 21.34 22.83 1.13 o 12 5 0 20.89 22.84 1.22 o 0 6 0 504.69 504.65 7.59 o 1 6 0 2922.11 2931.21 24.73 o 2 6 0 7143.63 6922.75 58.73 o 3 6 0 20.30 23.10 0.49 o 4 6 0 414.14 464.90 3.57 o 5 6 0 110.45 112.16 1.08 o 6 6 0 38.07 36.92 0.74 o 7 6 0 113.05 104.19 1.23 o 8 6 0 236.58 236.44 3.31 o 9 6 0 7.23 9.59 0.80 o 10 6 0 22.93 23.37 1.13 o 11 6 0 19.18 17.53 1.13 o 12 6 0 5.36 8.43 0.95 o 1 7 0 1.78 0.75 0.27 o 2 7 0 10.33 16.14 1.06 o 3 7 0 4727.23 4705.81 36.59 o 4 7 0 398.10 382.40 2.99 o 5 7 0 656.07 638.27 4.84 o 6 7 0 535.99 521.09 4.01 o 7 7 0 1.30 0.79 0.47 o 8 7 0 1.27 0.86 0.71 o 9 7 0 24.39 21.99 1.26 o 10 7 0 30.09 26.61 1.13 o 11 7 0 1.65 1.84 0.86 o 0 8 0 6431.40 6371.81 96.13 o 1 8 0 19.71 19.21 0.53 o 2 8 0 0.01 -0.23 0.45 o 3 8 0 340.08 369.49 4.04 o 4 8 0 259.29 246.58 2.05 o 5 8 0 82.46 70.68 1.02 o 6 8 0 74.04 74.65 1.26 o 7 8 0 653.02 609.08 5.52 o 8 8 0 43.15 41.17 0.92 o 9 8 0 41.46 45.76 1.10 o 10 8 0 45.27 51.32 1.35 o 11 8 0 11.76 12.48 1.21 o 1 9 0 392.85 411.42 3.80 o 2 9 0 395.45 366.57 3.43 o 3 9 0 19.72 16.80 0.55 o 4 9 0 15.29 15.70 0.58 o 5 9 0 63.79 58.80 0.89 o 6 9 0 2.70 1.70 0.51 o 7 9 0 488.20 489.72 5.14 o 8 9 0 46.08 55.91 1.26 o 9 9 0 58.45 63.44 1.21 o 10 9 0 5.43 6.14 0.78 o 11 9 0 13.42 21.32 1.13 o 0 10 0 121.44 116.56 2.60 o 1 10 0 8.03 11.01 0.55 o 2 10 0 391.75 392.06 3.68 o 3 10 0 270.61 237.39 2.40 o 4 10 0 42.14 36.56 0.93 o 5 10 0 43.00 41.81 0.81 o 6 10 0 244.93 263.54 2.68 o 7 10 0 7.42 8.86 0.74 o 8 10 0 119.08 127.38 1.79 o 9 10 0 28.95 26.11 0.97 o 10 10 0 23.37 19.53 1.02 o 1 11 0 174.83 192.83 2.64 o 2 11 0 40.45 40.13 0.90 o 3 11 0 497.40 469.37 4.40 o 4 11 0 24.31 20.90 0.77 o 5 11 0 238.11 238.92 2.46 o 6 11 0 116.10 112.96 1.54 o 7 11 0 342.01 342.24 3.73 o 8 11 0 9.86 12.27 0.77 o 9 11 0 9.78 9.35 1.21 o 10 11 0 13.42 12.96 0.91 o 0 12 0 14.78 9.48 1.10 o 1 12 0 5.08 6.25 0.95 o 2 12 0 11.32 11.70 0.93 o 3 12 0 114.35 118.42 1.55 o 4 12 0 204.29 210.49 2.30 o 5 12 0 21.54 19.72 0.68 o 6 12 0 203.11 219.03 2.36 o 7 12 0 0.47 0.61 0.68 o 8 12 0 4.23 4.15 0.68 o 9 12 0 3.18 2.59 0.86 o 1 13 0 146.26 147.23 2.30 o 2 13 0 31.41 38.31 1.16 o 3 13 0 15.35 15.84 1.20 o 4 13 0 1.36 -0.38 0.56 o 5 13 0 25.37 26.37 0.97 o 6 13 0 49.35 51.14 1.89 o 7 13 0 2.21 2.46 0.78 o 8 13 0 7.89 6.99 0.84 o 9 13 0 2.19 0.39 0.80 o 0 14 0 35.21 42.30 1.77 o 1 14 0 41.72 42.28 1.25 o 2 14 0 12.68 15.16 1.19 o 3 14 0 65.47 73.27 1.64 o 4 14 0 7.46 4.73 0.64 o 5 14 0 4.78 6.51 0.85 o 6 14 0 6.17 7.83 0.84 o 7 14 0 4.80 2.79 0.84 o 8 14 0 0.86 0.49 0.78 o 1 15 0 91.29 90.38 1.84 o 2 15 0 126.87 134.63 2.23 o 3 15 0 8.73 8.31 0.84 o 4 15 0 91.83 89.96 1.45 o 5 15 0 15.48 12.50 1.02 o 6 15 0 19.27 20.63 1.02 o 7 15 0 22.08 24.61 1.16 o 0 16 0 1.99 -1.66 1.10 o 1 16 0 72.28 72.16 1.66 o 2 16 0 23.81 31.11 1.31 o 3 16 0 29.91 32.39 1.25 o 4 16 0 0.37 0.30 0.78 o 5 16 0 0.69 2.99 1.30 o 6 16 0 0.18 -0.33 1.05 o 1 17 0 8.65 7.95 0.92 o 2 17 0 6.41 7.79 0.96 o 3 17 0 1.73 1.56 0.88 o 4 17 0 0.02 -1.10 0.95 o 5 17 0 4.56 4.14 1.38 o 0 18 0 4.05 6.17 1.44 o 1 18 0 10.20 13.82 1.02 o 2 18 0 0.07 0.50 0.84 o 3 18 0 0.47 -0.03 0.78 o -12 1 1 8.52 9.91 0.78 o -11 1 1 185.13 180.77 2.53 o -10 1 1 52.96 52.32 1.15 o -9 1 1 230.20 225.08 2.76 o -8 1 1 10.42 12.20 0.69 o -7 1 1 288.58 252.86 2.63 o -6 1 1 194.32 172.45 1.85 o -5 1 1 588.22 517.82 4.80 o -4 1 1 3311.06 3033.11 27.09 o -3 1 1 497.20 496.15 5.16 o -2 1 1 2107.94 2037.03 20.25 o -1 1 1 933.22 864.11 8.14 o 0 1 1 686.70 625.63 31.02 o 1 1 1 3995.12 3774.77 31.41 o 2 1 1 8.33 13.25 0.41 o 3 1 1 11511.44 10569.57 87.14 o 4 1 1 2047.87 2171.55 17.84 o 5 1 1 103.87 106.38 1.27 o 6 1 1 1.70 4.80 0.48 o 7 1 1 179.99 170.03 2.07 o 8 1 1 0.07 0.57 0.73 o 9 1 1 346.77 360.15 4.14 o 10 1 1 40.38 42.24 1.15 o 11 1 1 0.98 0.69 0.69 o 12 1 1 0.00 0.11 0.69 o -12 2 1 5.80 5.12 0.86 o -11 2 1 82.58 83.81 1.61 o -10 2 1 121.79 115.82 1.84 o -9 2 1 2.58 4.27 0.93 o -8 2 1 495.07 492.61 5.29 o -7 2 1 1511.15 1544.87 14.07 o -6 2 1 41.59 33.10 0.65 o -5 2 1 284.98 322.09 3.12 o -4 2 1 4.99 2.59 0.40 o -3 2 1 1442.26 1409.40 11.67 o -2 2 1 58.18 61.66 0.92 o -1 2 1 482.25 433.87 3.74 o 0 2 1 15350.13 15066.70 786.73 o 1 2 1 434.93 410.55 3.50 o 3 2 1 3204.19 3207.32 29.12 o 4 2 1 200.54 215.27 1.93 o 5 2 1 49.46 64.38 1.37 o 6 2 1 89.22 94.89 1.15 o 7 2 1 141.20 145.74 1.76 o 8 2 1 1.24 2.26 0.47 o 9 2 1 0.00 -1.07 0.80 o 10 2 1 6.15 4.70 0.69 o 11 2 1 6.63 4.74 0.69 o 12 2 1 0.24 0.80 0.73 o -12 3 1 2.93 3.22 0.80 o -11 3 1 19.26 26.23 1.22 o -10 3 1 97.16 95.26 1.61 o -9 3 1 54.70 65.70 1.34 o -8 3 1 35.13 41.36 0.96 o -7 3 1 1817.26 1889.46 17.07 o -6 3 1 8.26 10.00 0.41 o -5 3 1 832.15 804.20 6.80 o -4 3 1 906.86 832.12 6.53 o -3 3 1 5428.33 5099.15 41.76 o -2 3 1 213.27 194.44 1.66 o -1 3 1 8203.08 7775.51 65.97 o 0 3 1 912.50 920.17 11.08 o 1 3 1 3668.04 3569.13 30.33 o 2 3 1 9657.13 9219.36 79.92 o 3 3 1 1031.41 1106.26 8.57 o 4 3 1 1121.71 1094.17 9.17 o 5 3 1 409.65 384.65 3.40 o 6 3 1 143.88 151.02 1.56 o 7 3 1 624.64 615.20 5.40 o 8 3 1 354.77 349.23 4.30 o 9 3 1 2.17 1.38 0.69 o 10 3 1 36.78 33.11 1.08 o 11 3 1 20.43 19.46 1.26 o 12 3 1 1.14 0.52 0.73 o -12 4 1 14.18 15.83 1.06 o -11 4 1 14.09 11.44 1.18 o -10 4 1 0.51 0.77 0.80 o -9 4 1 117.38 129.17 2.13 o -8 4 1 91.45 103.84 2.34 o -7 4 1 472.00 475.34 4.60 o -6 4 1 871.89 779.20 6.67 o -5 4 1 250.85 245.38 2.27 o -4 4 1 141.03 145.82 1.25 o -3 4 1 3538.74 3469.89 27.04 o -2 4 1 877.50 973.04 8.36 o -1 4 1 13238.52 12024.52 228.24 o 0 4 1 4269.04 4154.00 43.12 o 1 4 1 22109.12 20811.54 675.77 o 2 4 1 5180.50 4985.55 36.16 o 3 4 1 5208.55 5001.63 36.31 o 4 4 1 381.36 413.67 3.16 o 5 4 1 357.45 424.35 3.49 o 6 4 1 30.22 32.02 0.71 o 7 4 1 20.95 25.24 0.77 o 8 4 1 348.82 321.45 3.09 o 9 4 1 232.22 228.99 3.32 o 10 4 1 2.85 1.95 0.69 o 11 4 1 5.28 4.86 0.91 o 12 4 1 29.58 31.57 1.40 o -12 5 1 1.93 3.37 0.80 o -11 5 1 31.48 30.19 1.66 o -10 5 1 29.56 30.38 1.13 o -9 5 1 1.62 2.07 0.59 o -8 5 1 110.85 120.04 1.60 o -7 5 1 49.72 47.21 0.91 o -6 5 1 277.83 301.18 2.80 o -5 5 1 75.65 88.59 0.92 o -4 5 1 1522.18 1568.27 11.40 o -3 5 1 2345.00 2373.27 18.52 o -2 5 1 2877.20 2907.86 24.63 o -1 5 1 25.36 38.50 0.77 o 0 5 1 922.86 937.64 8.86 o 1 5 1 1229.26 1254.06 10.70 o 2 5 1 122.97 113.17 1.27 o 3 5 1 136.55 158.09 1.35 o 4 5 1 245.73 260.17 2.10 o 5 5 1 24.37 26.86 0.54 o 6 5 1 1214.12 1214.24 8.96 o 7 5 1 51.04 45.81 0.88 o 8 5 1 158.56 147.01 1.68 o 9 5 1 27.07 18.77 0.77 o 10 5 1 88.87 95.89 1.94 o 11 5 1 9.87 11.51 0.86 o 12 5 1 5.42 8.34 1.06 o -12 6 1 11.55 12.91 1.06 o -11 6 1 23.34 32.82 1.33 o -10 6 1 4.28 3.45 0.69 o -9 6 1 10.37 9.25 0.73 o -8 6 1 109.85 109.38 1.70 o -7 6 1 17.22 13.59 0.58 o -6 6 1 9.15 14.05 0.48 o -5 6 1 0.01 1.24 0.25 o -4 6 1 195.44 189.55 1.75 o -3 6 1 69.18 72.92 0.96 o -2 6 1 684.82 531.68 4.71 o -1 6 1 53.96 39.70 0.61 o 0 6 1 298.18 295.54 3.31 o 1 6 1 1062.56 1001.28 8.57 o 2 6 1 410.58 389.51 3.53 o 3 6 1 3401.16 3387.27 24.49 o 4 6 1 2089.98 2070.35 15.05 o 5 6 1 77.15 98.86 1.02 o 6 6 1 318.32 329.44 2.67 o 7 6 1 240.08 228.61 2.15 o 8 6 1 1.50 0.55 0.44 o 9 6 1 7.24 5.35 0.60 o 10 6 1 29.37 25.78 1.51 o 11 6 1 6.49 3.19 0.86 o 12 6 1 13.00 15.32 1.66 o -11 7 1 9.66 13.10 0.95 o -10 7 1 0.08 -0.40 0.59 o -9 7 1 15.27 18.27 0.79 o -8 7 1 109.14 108.23 1.64 o -7 7 1 69.64 76.56 1.23 o -6 7 1 153.11 152.72 1.71 o -5 7 1 922.77 965.69 7.83 o -4 7 1 723.68 662.83 5.40 o -3 7 1 193.35 198.75 2.00 o -2 7 1 6089.29 5986.38 50.68 o -1 7 1 87.67 73.16 0.92 o 0 7 1 84.40 80.01 1.15 o 1 7 1 213.49 206.93 2.00 o 2 7 1 1696.87 1676.10 15.62 o 3 7 1 3145.74 3211.07 23.23 o 4 7 1 160.32 171.92 1.51 o 5 7 1 0.14 1.61 0.58 o 6 7 1 293.62 310.38 2.57 o 7 7 1 590.81 565.15 4.75 o 8 7 1 274.42 262.38 3.56 o 9 7 1 116.20 122.63 2.08 o 10 7 1 35.17 35.35 1.21 o 11 7 1 0.00 1.63 0.86 o -11 8 1 15.22 15.34 1.13 o -10 8 1 80.04 67.22 2.36 o -9 8 1 8.91 14.36 1.14 o -8 8 1 126.81 124.89 1.61 o -7 8 1 36.23 34.19 0.92 o -6 8 1 24.69 22.07 0.86 o -5 8 1 228.00 231.20 2.15 o -4 8 1 75.63 56.70 0.92 o -3 8 1 79.09 75.79 1.02 o -2 8 1 1358.24 1455.55 12.51 o -1 8 1 286.38 300.32 3.15 o 0 8 1 908.91 993.30 9.52 o 1 8 1 2532.84 2671.47 22.71 o 2 8 1 37.58 26.52 0.78 o 3 8 1 1128.52 1099.89 8.12 o 4 8 1 248.79 219.67 1.97 o 5 8 1 0.63 0.59 0.35 o 6 8 1 31.03 30.38 0.76 o 7 8 1 140.25 140.72 1.84 o 8 8 1 426.74 413.86 5.83 o 9 8 1 48.29 47.21 1.12 o 10 8 1 0.32 0.15 0.60 o 11 8 1 0.65 -1.00 0.67 o -11 9 1 0.23 -0.31 0.80 o -10 9 1 4.90 3.55 1.06 o -9 9 1 13.91 14.72 0.84 o -8 9 1 81.83 84.36 1.85 o -7 9 1 100.11 95.53 1.44 o -6 9 1 101.66 100.59 1.35 o -5 9 1 1.49 0.62 0.47 o -4 9 1 942.62 969.83 8.52 o -3 9 1 3.10 3.27 0.44 o -2 9 1 495.74 500.95 4.56 o -1 9 1 0.46 5.04 0.47 o 0 9 1 29.20 18.76 0.65 o 1 9 1 7.78 15.39 0.68 o 2 9 1 8.28 9.65 0.51 o 3 9 1 218.80 224.76 2.07 o 4 9 1 32.57 23.14 0.56 o 5 9 1 2.14 1.76 0.40 o 6 9 1 0.02 0.26 0.45 o 7 9 1 137.71 118.54 1.70 o 8 9 1 149.82 144.04 1.91 o 9 9 1 3.36 1.47 0.62 o 10 9 1 0.10 -0.92 0.73 o 11 9 1 19.19 20.63 1.08 o -10 10 1 22.55 25.19 1.02 o -9 10 1 5.94 10.01 1.09 o -8 10 1 106.87 108.49 1.52 o -7 10 1 97.43 94.25 1.33 o -6 10 1 25.31 32.19 0.88 o -5 10 1 2.69 2.96 0.58 o -4 10 1 573.43 564.86 5.15 o -3 10 1 5.48 4.55 0.78 o -2 10 1 166.00 166.13 1.83 o -1 10 1 286.04 311.43 3.91 o 0 10 1 652.44 662.63 6.52 o 1 10 1 799.12 802.76 7.87 o 2 10 1 28.81 33.96 0.89 o 3 10 1 68.69 71.88 1.04 o 4 10 1 29.83 31.44 0.85 o 5 10 1 9.43 11.11 0.59 o 6 10 1 29.77 34.24 1.00 o 7 10 1 75.58 69.20 1.28 o 8 10 1 0.65 0.21 0.55 o 9 10 1 3.61 3.23 0.68 o 10 10 1 9.19 10.92 1.13 o -10 11 1 0.09 0.23 0.93 o -9 11 1 1.65 1.53 0.68 o -8 11 1 260.13 260.07 3.03 o -7 11 1 54.24 50.52 1.11 o -6 11 1 199.21 193.91 2.74 o -5 11 1 0.05 -0.65 0.45 o -4 11 1 26.97 30.63 0.85 o -3 11 1 333.14 329.52 3.21 o -2 11 1 583.68 618.53 5.61 o -1 11 1 3.43 5.81 0.73 o 0 11 1 3.50 3.43 0.73 o 1 11 1 16.43 16.50 0.79 o 2 11 1 30.98 37.06 0.88 o 3 11 1 952.41 966.21 8.52 o 4 11 1 9.15 10.17 0.52 o 5 11 1 54.95 59.25 0.93 o 6 11 1 0.49 2.56 0.66 o 7 11 1 119.14 117.76 1.73 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