#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237267.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_2237267_Fobs loop_ _publ_author_name 'Sarojini, Balladka K.' 'Narayana, Badiadka' 'Yathirajan, Hemmige S.' 'Gerber, Thomas' 'van Brecht, Benjamin' 'Betz, Richard' _publ_section_title ; 3-Chloro-4-fluoroanilinium picrate ; _journal_coeditor_code BG2490 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o240 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.057 _cell_angle_beta 91.803 _cell_angle_gamma 97.743 _cell_length_a 4.4054 _cell_length_b 11.9881 _cell_length_c 13.7010 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file bg2490Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ca080_a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.01 _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, -z' loop_ _refln_index_h _refln_index_k _refln_index_l 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38.46 0.95 o 5 3 0 15.78 14.89 0.76 o -3 4 0 42.75 40.25 0.92 o -2 4 0 368.39 365.91 4.92 o -1 4 0 2795.70 2844.88 18.47 o 0 4 0 693.01 729.30 4.43 o 1 4 0 808.42 778.99 4.40 o 2 4 0 2.57 1.71 0.19 o 3 4 0 110.53 103.38 1.30 o 4 4 0 30.59 28.58 0.88 o 5 4 0 1.30 1.14 0.41 o -3 5 0 330.77 338.82 2.95 o -2 5 0 44.65 47.26 0.85 o -1 5 0 31.66 34.89 1.30 o 0 5 0 76.66 79.40 0.88 o 1 5 0 2661.67 2814.87 17.95 o 2 5 0 7.52 5.87 0.46 o 3 5 0 264.08 270.64 2.21 o 4 5 0 106.07 106.39 1.39 o 5 5 0 0.07 0.05 0.49 o -4 6 0 50.83 52.92 1.24 o -3 6 0 96.00 97.61 1.11 o -2 6 0 567.80 561.29 4.31 o -1 6 0 424.88 451.69 3.47 o 0 6 0 782.74 858.50 5.93 o 1 6 0 2.06 1.78 0.22 o 2 6 0 127.25 124.92 1.26 o 3 6 0 26.98 26.95 0.71 o 4 6 0 57.71 59.87 1.11 o 5 6 0 0.56 0.61 0.48 o -5 7 0 4.03 3.79 0.64 o -4 7 0 21.84 17.39 0.88 o -3 7 0 37.21 37.12 0.89 o -2 7 0 378.08 382.11 3.32 o -1 7 0 2.09 1.94 0.24 o 0 7 0 0.96 -0.15 0.15 o 1 7 0 5.81 5.78 0.30 o 2 7 0 472.87 472.38 3.87 o 3 7 0 429.76 449.64 3.33 o 4 7 0 6.90 6.67 0.50 o -5 8 0 0.00 -0.21 0.42 o -4 8 0 4.18 3.71 0.39 o -3 8 0 3.29 3.15 0.37 o -2 8 0 78.50 68.91 1.04 o -1 8 0 106.12 114.04 1.38 o 0 8 0 1041.65 1077.34 7.47 o 1 8 0 96.85 101.36 1.12 o 2 8 0 127.41 118.27 1.45 o 3 8 0 61.26 63.29 1.36 o 4 8 0 6.88 6.87 0.66 o -5 9 0 0.64 0.69 0.47 o -4 9 0 42.21 38.46 1.05 o -3 9 0 10.47 6.39 0.47 o -2 9 0 134.55 135.27 1.58 o -1 9 0 0.07 -0.29 0.29 o 0 9 0 412.22 416.08 4.43 o 1 9 0 108.39 108.74 1.24 o 2 9 0 260.63 274.01 3.13 o 3 9 0 0.11 -0.54 0.55 o 4 9 0 9.18 8.29 0.90 o -5 10 0 2.64 3.96 0.57 o -4 10 0 52.97 59.82 1.44 o -3 10 0 180.19 187.39 2.41 o -2 10 0 43.32 46.69 1.01 o -1 10 0 171.65 176.39 1.97 o 0 10 0 148.75 141.46 1.60 o 1 10 0 32.40 26.14 1.10 o 2 10 0 90.37 97.96 1.73 o 3 10 0 7.66 4.26 0.70 o 4 10 0 25.70 26.04 1.70 o -4 11 0 50.18 48.31 1.28 o -3 11 0 84.42 88.72 1.66 o -2 11 0 0.99 1.21 0.39 o -1 11 0 0.68 0.11 0.45 o 0 11 0 30.76 38.85 1.45 o 1 11 0 23.14 10.81 0.85 o 2 11 0 23.52 18.72 1.35 o 3 11 0 0.42 -0.18 0.82 o -4 12 0 22.72 18.03 1.17 o -3 12 0 62.02 63.32 1.80 o -2 12 0 14.21 11.94 1.25 o -1 12 0 248.04 241.69 4.11 o 0 12 0 318.58 289.85 4.18 o 1 12 0 18.22 22.28 1.44 o 2 12 0 0.26 0.86 0.81 o 3 12 0 8.75 7.46 1.05 o -4 13 0 46.92 53.49 1.83 o -3 13 0 98.09 108.38 2.38 o -2 13 0 47.31 50.63 1.67 o -1 13 0 39.79 39.40 1.81 o 0 13 0 15.85 11.39 0.93 o 1 13 0 66.36 63.08 2.20 o 2 13 0 12.05 9.17 1.00 o -3 14 0 1.69 1.20 1.20 o -2 14 0 14.97 12.89 1.49 o -1 14 0 10.13 7.68 0.87 o 0 14 0 1.21 1.02 0.77 o 1 14 0 34.81 34.42 1.74 o 2 14 0 9.17 9.48 1.35 o -2 15 0 12.82 12.75 1.56 o -1 15 0 5.66 4.39 0.89 o 0 15 0 84.97 84.64 2.27 o 1 15 0 45.08 46.30 1.95 o -1 16 0 10.57 8.85 1.56 o -1 -15 1 0.17 0.12 0.87 o 0 -15 1 15.21 12.46 1.08 o 1 -15 1 20.26 17.45 1.27 o 2 -15 1 9.70 5.67 1.35 o -2 -14 1 121.03 138.29 3.22 o -1 -14 1 31.05 30.10 1.67 o 0 -14 1 12.66 9.38 0.93 o 1 -14 1 0.03 -0.10 0.71 o 2 -14 1 63.79 59.06 2.76 o 3 -14 1 71.46 72.59 2.97 o -2 -13 1 1.69 2.98 0.88 o -1 -13 1 48.68 47.40 1.88 o 0 -13 1 45.89 45.45 1.67 o 1 -13 1 140.83 140.79 2.63 o 2 -13 1 46.10 49.99 1.65 o 3 -13 1 0.51 0.19 0.71 o 4 -13 1 0.64 -0.92 1.06 o -3 -12 1 38.88 40.88 1.89 o -2 -12 1 27.16 24.76 1.50 o -1 -12 1 38.00 38.66 1.57 o 0 -12 1 18.79 19.52 1.32 o 1 -12 1 285.88 271.31 3.93 o 2 -12 1 316.93 327.78 3.74 o 3 -12 1 121.61 126.86 2.48 o 4 -12 1 0.03 -0.62 0.62 o -3 -11 1 5.70 4.61 0.95 o -2 -11 1 22.34 20.46 2.37 o -1 -11 1 19.53 15.28 1.09 o 0 -11 1 5.27 7.50 0.75 o 1 -11 1 75.29 81.21 1.50 o 2 -11 1 249.70 249.61 3.48 o 3 -11 1 397.01 406.41 5.00 o 4 -11 1 9.21 9.18 0.68 o -4 -10 1 15.38 11.15 1.20 o -3 -10 1 65.76 66.77 1.65 o -2 -10 1 126.03 125.20 2.15 o -1 -10 1 206.12 183.39 2.40 o 0 -10 1 2.82 2.01 0.35 o 1 -10 1 110.19 111.61 1.49 o 2 -10 1 592.22 604.22 5.24 o 3 -10 1 9.01 7.92 0.56 o 4 -10 1 26.97 29.06 1.06 o 5 -10 1 0.04 0.60 0.52 o -4 -9 1 14.64 11.44 0.80 o -3 -9 1 68.06 59.37 1.53 o -2 -9 1 110.25 91.80 1.61 o -1 -9 1 10.48 5.48 0.36 o 0 -9 1 55.87 63.80 0.85 o 1 -9 1 10.11 7.98 0.41 o 2 -9 1 66.25 66.16 1.08 o 3 -9 1 9.90 6.91 0.53 o 4 -9 1 98.51 99.03 2.05 o 5 -9 1 49.75 50.88 1.66 o -4 -8 1 16.40 16.81 1.09 o -3 -8 1 1.30 1.85 0.44 o -2 -8 1 59.71 59.90 1.14 o -1 -8 1 147.92 151.48 1.44 o 0 -8 1 64.57 69.60 0.91 o 1 -8 1 58.17 56.96 0.96 o 2 -8 1 7.32 4.46 0.34 o 3 -8 1 258.40 267.96 3.88 o 4 -8 1 40.18 36.41 0.95 o 5 -8 1 0.32 0.14 0.42 o -4 -7 1 7.07 6.03 0.50 o -3 -7 1 58.46 63.71 1.53 o -2 -7 1 8.66 4.12 0.41 o -1 -7 1 60.47 61.67 0.83 o 0 -7 1 637.11 717.37 5.06 o 1 -7 1 31.45 24.27 0.60 o 2 -7 1 118.70 123.58 1.35 o 3 -7 1 54.03 59.75 1.06 o 4 -7 1 0.35 -0.31 0.31 o 5 -7 1 6.52 4.42 0.47 o -5 -6 1 55.34 66.13 1.35 o -4 -6 1 49.28 49.84 1.05 o -3 -6 1 1298.28 1329.79 10.95 o -2 -6 1 31.44 30.61 0.73 o -1 -6 1 32.54 53.91 0.70 o 0 -6 1 1605.21 1807.16 12.38 o 1 -6 1 591.14 594.87 4.43 o 2 -6 1 367.51 371.99 2.83 o 3 -6 1 29.17 25.26 0.62 o 4 -6 1 5.86 5.09 0.34 o -5 -5 1 0.02 0.08 0.44 o -4 -5 1 182.61 195.87 2.18 o -3 -5 1 66.38 69.65 0.99 o -2 -5 1 13.24 12.50 0.52 o -1 -5 1 4.51 3.10 0.40 o 0 -5 1 63.48 43.67 0.65 o 1 -5 1 1914.11 1839.35 11.92 o 2 -5 1 783.69 802.14 6.06 o 3 -5 1 210.06 223.44 3.13 o -5 -4 1 7.65 5.82 0.47 o -4 -4 1 0.12 -0.07 0.36 o -3 -4 1 67.14 62.24 1.09 o -2 -4 1 396.76 422.05 2.71 o -1 -4 1 1354.94 1503.49 8.31 o 0 -4 1 224.13 272.35 1.84 o 1 -4 1 42.32 29.50 0.47 o 2 -4 1 463.51 473.79 4.76 o 3 -4 1 7.25 12.93 0.60 o -5 -3 1 0.53 -0.37 0.37 o -4 -3 1 11.01 9.67 0.65 o -3 -3 1 1.13 0.32 0.39 o -2 -3 1 97.34 96.66 0.81 o -1 -3 1 176.14 199.74 1.25 o 0 -3 1 3072.28 2970.57 17.06 o 1 -3 1 18.93 30.36 0.45 o 2 -3 1 516.36 505.24 10.91 o 4 -3 1 16.64 13.38 1.49 o -5 -2 1 24.97 24.98 1.15 o -4 -2 1 36.67 31.57 0.83 o -3 -2 1 14.81 16.79 0.46 o -2 -2 1 89.47 90.12 0.76 o -1 -2 1 14.55 5.75 0.37 o 0 -2 1 1923.45 2001.83 21.32 o 1 -2 1 6282.61 5816.11 107.57 o 2 -2 1 2361.80 2305.50 44.33 o 3 -2 1 125.25 136.68 3.68 o 4 -2 1 18.61 15.44 1.63 o 5 -2 1 0.00 -0.85 0.85 o -5 -1 1 52.29 51.78 1.04 o -4 -1 1 353.20 369.23 4.12 o -3 -1 1 27.57 31.65 0.55 o -2 -1 1 165.71 150.46 1.27 o -1 -1 1 65.72 70.60 0.48 o 0 -1 1 403.85 413.82 3.97 o 1 -1 1 1313.02 1256.44 10.48 o 2 -1 1 0.93 1.98 0.78 o 3 -1 1 208.01 191.07 4.60 o 4 -1 1 426.39 441.14 6.86 o 5 -1 1 2.42 1.42 1.49 o -5 0 1 118.46 125.67 3.03 o -4 0 1 36.88 35.30 1.68 o -3 0 1 306.66 329.54 3.67 o -2 0 1 551.68 536.92 6.09 o -1 0 1 1843.15 1871.68 13.63 o 1 0 1 20.14 21.77 1.32 o 2 0 1 73.64 72.73 2.34 o 3 0 1 0.29 0.95 0.78 o 4 0 1 1.01 -0.58 0.75 o 5 0 1 76.13 76.84 3.54 o -5 1 1 4.31 4.74 1.00 o -4 1 1 13.98 14.63 1.52 o -3 1 1 45.77 50.14 2.12 o -2 1 1 158.13 181.79 3.97 o -1 1 1 91.77 84.22 2.63 o 0 1 1 29.39 29.46 0.50 o 1 1 1 2437.60 2322.14 14.28 o 2 1 1 1280.77 1363.77 11.53 o 3 1 1 303.31 329.09 3.94 o 4 1 1 6.55 4.66 1.00 o 5 1 1 0.92 2.34 1.56 o -5 2 1 0.53 -0.60 0.88 o -4 2 1 8.75 7.44 1.27 o -3 2 1 29.75 27.62 1.84 o -2 2 1 118.66 131.96 1.40 o -1 2 1 6575.74 6269.27 90.58 o 0 2 1 2.59 -0.10 0.10 o 1 2 1 781.62 766.04 3.85 o 2 2 1 210.72 202.22 1.55 o 3 2 1 92.85 94.80 0.91 o 4 2 1 15.96 17.75 0.63 o 5 2 1 41.22 37.85 1.95 o -4 3 1 9.99 10.20 1.35 o -3 3 1 357.74 363.23 7.58 o -2 3 1 673.85 710.44 14.03 o -1 3 1 239.41 246.88 1.58 o 0 3 1 105.83 100.23 1.14 o 1 3 1 16.33 15.08 0.34 o 2 3 1 1170.26 1192.32 7.14 o 3 3 1 450.97 450.96 3.32 o 4 3 1 134.61 137.27 1.47 o 5 3 1 83.16 83.72 1.54 o -3 4 1 279.56 273.37 3.15 o -2 4 1 857.43 851.37 6.77 o -1 4 1 646.60 594.42 3.92 o 0 4 1 1028.27 1127.02 7.32 o 1 4 1 12.98 13.66 0.41 o 2 4 1 372.55 384.96 2.49 o 3 4 1 593.64 627.68 4.13 o 4 4 1 3.40 1.16 0.35 o 5 4 1 2.85 1.47 0.42 o -4 5 1 11.71 13.19 1.45 o -3 5 1 58.89 60.04 0.78 o -2 5 1 244.48 244.06 1.90 o -1 5 1 151.18 153.86 1.20 o 0 5 1 2573.59 2619.99 18.72 o 1 5 1 1816.55 2019.99 13.56 o 2 5 1 106.41 91.04 0.93 o 3 5 1 30.90 27.98 0.69 o 4 5 1 23.25 21.25 0.79 o 5 5 1 2.19 2.17 0.46 o -5 6 1 2.59 0.34 0.37 o -4 6 1 86.94 92.63 2.37 o -3 6 1 148.61 149.21 1.49 o -2 6 1 9.98 9.57 0.69 o -1 6 1 849.85 905.24 6.60 o 0 6 1 1847.12 2134.42 15.20 o 1 6 1 373.74 376.35 2.79 o 2 6 1 91.00 92.02 1.00 o 3 6 1 28.31 28.88 0.89 o 4 6 1 5.77 4.10 0.45 o 5 6 1 20.34 25.75 1.06 o -5 7 1 0.71 -0.39 0.40 o -4 7 1 108.91 112.52 2.02 o -3 7 1 2.24 1.33 0.24 o -2 7 1 59.46 51.35 0.86 o -1 7 1 60.32 70.81 1.33 o 0 7 1 36.88 48.34 0.78 o 1 7 1 352.17 349.45 2.67 o 2 7 1 46.02 45.25 1.36 o 3 7 1 544.21 574.40 5.88 o 4 7 1 44.81 50.40 1.22 o -5 8 1 26.75 26.15 1.08 o -4 8 1 2.35 1.84 0.45 o -3 8 1 0.97 0.27 0.35 o -2 8 1 854.54 856.56 7.05 o -1 8 1 462.04 501.90 3.89 o 0 8 1 118.41 130.17 1.29 o 1 8 1 0.04 -0.27 0.27 o 2 8 1 249.18 257.20 2.42 o 3 8 1 77.91 77.48 1.28 o 4 8 1 0.81 0.32 0.60 o -5 9 1 0.62 1.38 0.50 o -4 9 1 8.38 7.18 0.59 o -3 9 1 145.02 150.23 1.99 o -2 9 1 19.10 18.93 0.74 o -1 9 1 16.92 15.41 0.73 o 0 9 1 183.98 174.49 1.62 o 1 9 1 139.52 131.99 1.53 o 2 9 1 48.91 48.82 1.17 o 3 9 1 8.29 7.76 0.79 o 4 9 1 18.67 26.98 1.32 o -5 10 1 4.58 5.28 0.53 o -4 10 1 2.95 2.56 0.59 o -3 10 1 90.75 93.62 1.61 o -2 10 1 82.71 85.26 1.29 o -1 10 1 8.04 6.50 0.44 o 0 10 1 143.73 148.54 1.66 o 1 10 1 26.12 28.07 1.13 o 2 10 1 120.43 130.26 2.73 o 3 10 1 0.19 -0.58 0.60 o 4 10 1 0.12 0.73 0.86 o -4 11 1 100.18 98.96 1.72 o -3 11 1 89.36 92.44 1.68 o -2 11 1 17.53 18.51 0.98 o -1 11 1 1.72 0.39 0.46 o 0 11 1 30.94 29.44 1.38 o 1 11 1 257.42 245.72 7.29 o 2 11 1 80.78 79.71 2.00 o 3 11 1 4.39 3.80 0.94 o -4 12 1 59.50 62.14 1.83 o -3 12 1 52.58 54.44 1.70 o -2 12 1 120.13 125.93 1.96 o -1 12 1 207.51 209.09 3.25 o 0 12 1 59.94 54.83 1.70 o 1 12 1 116.19 105.02 3.29 o 2 12 1 165.35 166.58 3.68 o 3 12 1 32.54 40.22 1.85 o -4 13 1 3.46 2.07 0.77 o -3 13 1 0.08 -0.26 0.70 o -2 13 1 0.16 -0.02 0.66 o -1 13 1 28.70 31.81 1.52 o 0 13 1 67.60 68.78 2.02 o 1 13 1 99.70 98.50 2.32 o 2 13 1 78.50 90.48 2.32 o -3 14 1 36.08 37.82 2.41 o -2 14 1 27.98 23.65 2.20 o -1 14 1 0.08 -0.07 0.73 o 0 14 1 22.39 21.45 1.49 o 1 14 1 54.37 45.52 1.87 o 2 14 1 65.41 69.19 2.97 o -2 15 1 64.55 62.60 2.90 o -1 15 1 18.16 17.31 2.30 o 0 15 1 5.05 2.65 0.90 o 1 15 1 3.71 3.28 0.95 o -1 -15 2 30.81 28.63 1.74 o 0 -15 2 29.68 26.45 1.64 o 1 -15 2 32.73 33.66 3.26 o 2 -15 2 53.72 54.32 2.76 o -2 -14 2 33.28 37.23 1.83 o -1 -14 2 0.11 -0.79 0.80 o 0 -14 2 13.37 12.11 0.98 o 1 -14 2 1.69 0.68 0.77 o 2 -14 2 28.53 25.57 2.27 o 3 -14 2 59.30 58.14 2.76 o -2 -13 2 45.40 45.72 1.85 o -1 -13 2 4.66 3.73 0.83 o 0 -13 2 158.38 155.48 2.83 o 1 -13 2 37.78 35.24 1.55 o 2 -13 2 109.71 112.30 2.34 o 3 -13 2 32.42 29.84 1.53 o -3 -12 2 133.09 136.85 3.05 o -2 -12 2 58.26 56.44 1.88 o -1 -12 2 124.14 106.76 2.33 o 0 -12 2 4.59 4.51 0.77 o 1 -12 2 12.32 8.73 0.85 o 2 -12 2 389.45 409.56 4.48 o 3 -12 2 7.29 4.96 0.75 o 4 -12 2 0.22 -0.61 0.61 o -3 -11 2 65.83 72.90 2.23 o -2 -11 2 0.15 0.50 0.70 o -1 -11 2 123.83 119.08 2.80 o 0 -11 2 73.80 72.41 1.80 o 1 -11 2 4.36 3.18 0.51 o 2 -11 2 15.30 12.45 0.74 o 3 -11 2 273.31 294.43 3.47 o 4 -11 2 23.41 21.02 1.07 o -4 -10 2 3.06 2.81 0.91 o -3 -10 2 105.61 100.87 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