#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237312.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_2237312_Fobs loop_ _publ_author_name 'Kavitha, Channappa N.' 'Yathirajan, Hemmige S.' 'Narayana, Badiadka' 'Gerber, Thomas' 'van Brecht, Benjamin' 'Betz, Richard' _publ_section_title ; 4-[Bis(4-fluorophenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-ium 3-carboxypropanoate ; _journal_coeditor_code GK2534 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o260 _journal_page_last o261 _journal_volume 69 _journal_year 2013 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.678 _cell_angle_gamma 90.000 _cell_length_a 10.7824 _cell_length_b 10.6270 _cell_length_c 11.2364 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7186 _[local]_cod_data_source_file gk2534Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ca242_aa in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.56 _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+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 1743.16 1746.33 14.42 o 4 0 0 27.80 39.11 0.67 o 5 0 0 3989.23 4126.15 48.21 o 6 0 0 1532.04 1707.32 20.28 o 7 0 0 160.97 157.38 2.11 o 8 0 0 45.83 42.30 0.86 o 9 0 0 221.81 226.92 2.55 o 10 0 0 63.74 54.58 0.95 o 11 0 0 56.29 44.23 0.93 o 12 0 0 263.46 268.77 5.81 o 13 0 0 110.88 113.08 1.89 o 14 0 0 88.29 90.15 2.43 o 1 1 0 767.17 725.30 3.96 o 2 1 0 812.25 827.08 4.44 o 3 1 0 7843.18 7846.05 128.13 o 4 1 0 225.66 231.63 1.85 o 5 1 0 954.97 1018.38 7.84 o 6 1 0 122.57 142.02 1.23 o 7 1 0 52.11 53.74 0.61 o 8 1 0 98.13 95.37 1.50 o 9 1 0 1.70 2.65 0.28 o 10 1 0 34.28 31.58 0.55 o 11 1 0 21.61 17.51 0.53 o 12 1 0 25.20 26.50 0.67 o 13 1 0 60.25 67.65 1.02 o 14 1 0 79.75 80.77 1.64 o 0 2 0 225.65 171.77 1.21 o 1 2 0 2493.40 2347.46 13.00 o 2 2 0 2101.20 2103.04 11.82 o 3 2 0 203.53 175.39 1.32 o 4 2 0 349.26 370.43 2.61 o 5 2 0 267.64 284.06 2.26 o 6 2 0 66.53 67.15 0.68 o 7 2 0 25.05 25.40 0.44 o 8 2 0 7.66 9.37 0.36 o 9 2 0 152.32 157.96 1.81 o 10 2 0 4.22 4.01 0.32 o 11 2 0 22.49 22.68 0.67 o 12 2 0 0.16 -0.37 0.40 o 13 2 0 13.08 12.29 0.62 o 14 2 0 11.46 16.13 0.94 o 0 3 0 5406.92 5333.64 93.05 o 1 3 0 2461.99 2530.42 13.43 o 2 3 0 1735.74 1763.42 12.50 o 3 3 0 261.44 262.88 2.07 o 4 3 0 1199.78 1318.89 9.55 o 5 3 0 7.66 4.52 0.19 o 6 3 0 910.46 961.18 6.71 o 7 3 0 157.92 184.02 1.42 o 8 3 0 49.88 50.50 0.55 o 9 3 0 19.43 24.37 0.47 o 10 3 0 22.27 17.18 0.57 o 11 3 0 45.80 44.66 0.82 o 12 3 0 22.92 22.79 0.80 o 13 3 0 12.03 10.57 0.59 o 14 3 0 1.23 1.22 0.67 o 0 4 0 0.00 -0.16 0.16 o 1 4 0 233.27 258.30 1.72 o 2 4 0 182.42 188.80 1.38 o 3 4 0 1627.96 1674.24 12.92 o 4 4 0 516.27 565.33 4.35 o 5 4 0 432.91 450.33 3.52 o 6 4 0 14.74 19.17 0.37 o 7 4 0 67.03 66.35 0.74 o 8 4 0 24.93 24.07 0.50 o 9 4 0 24.99 15.99 0.59 o 10 4 0 3.96 3.50 0.33 o 11 4 0 8.80 7.91 0.43 o 12 4 0 46.26 44.45 0.81 o 13 4 0 4.39 3.84 0.67 o 14 4 0 7.30 7.80 0.75 o 0 5 0 475.11 513.62 4.44 o 1 5 0 377.24 414.72 2.73 o 2 5 0 331.84 370.80 2.62 o 3 5 0 270.49 265.31 1.95 o 4 5 0 486.36 516.77 4.02 o 5 5 0 354.99 374.68 2.97 o 6 5 0 45.54 41.00 0.64 o 7 5 0 209.18 219.26 1.82 o 8 5 0 83.00 86.83 1.01 o 9 5 0 44.65 42.99 0.66 o 10 5 0 82.22 82.53 0.95 o 11 5 0 15.40 15.10 0.58 o 12 5 0 3.94 3.47 0.50 o 13 5 0 30.70 32.64 1.11 o 14 5 0 5.20 4.28 0.72 o 0 6 0 117.19 106.44 1.39 o 1 6 0 622.08 640.13 4.17 o 2 6 0 149.35 144.44 1.12 o 3 6 0 1.48 1.39 0.20 o 4 6 0 102.15 108.72 0.91 o 5 6 0 161.77 174.48 1.51 o 6 6 0 115.09 121.71 1.13 o 7 6 0 97.36 83.89 0.87 o 8 6 0 150.38 130.13 1.37 o 9 6 0 60.63 57.36 0.82 o 10 6 0 48.71 45.70 0.77 o 11 6 0 3.73 3.88 0.42 o 12 6 0 50.80 54.84 1.07 o 13 6 0 30.60 30.67 1.11 o 0 7 0 956.57 1030.58 8.85 o 1 7 0 173.64 184.22 1.53 o 2 7 0 17.25 17.78 0.32 o 3 7 0 67.42 61.72 0.60 o 4 7 0 6.57 7.36 0.26 o 5 7 0 409.32 381.88 2.81 o 6 7 0 311.58 302.78 2.49 o 7 7 0 82.73 82.84 0.89 o 8 7 0 20.24 20.51 0.62 o 9 7 0 16.94 14.77 0.77 o 10 7 0 6.25 6.74 0.44 o 11 7 0 4.15 4.07 0.50 o 12 7 0 7.43 6.84 0.71 o 13 7 0 29.44 35.07 1.65 o 0 8 0 839.81 826.93 9.76 o 1 8 0 56.68 62.33 0.69 o 2 8 0 73.91 66.02 0.64 o 3 8 0 75.22 75.04 0.71 o 4 8 0 197.42 186.01 1.27 o 5 8 0 194.05 196.48 1.57 o 6 8 0 21.21 21.92 0.61 o 7 8 0 51.76 51.81 0.96 o 8 8 0 106.22 105.44 1.09 o 9 8 0 54.26 53.84 0.85 o 10 8 0 9.01 8.66 0.54 o 11 8 0 12.89 13.27 0.68 o 12 8 0 2.66 2.74 0.67 o 0 9 0 1.01 1.22 0.59 o 1 9 0 18.07 20.16 0.48 o 2 9 0 88.27 88.62 0.90 o 3 9 0 109.02 97.45 0.88 o 4 9 0 568.62 560.61 3.53 o 5 9 0 140.19 133.45 1.07 o 6 9 0 34.67 35.98 0.58 o 7 9 0 12.30 11.52 0.49 o 8 9 0 122.85 124.87 1.26 o 9 9 0 10.31 11.48 0.51 o 10 9 0 15.33 15.27 0.86 o 11 9 0 0.48 1.02 0.61 o 0 10 0 13.14 11.15 0.67 o 1 10 0 1068.06 1090.28 9.10 o 2 10 0 227.09 237.56 2.23 o 3 10 0 76.40 69.61 0.82 o 4 10 0 117.81 120.92 1.09 o 5 10 0 19.92 19.72 0.60 o 6 10 0 17.49 18.53 0.62 o 7 10 0 70.56 75.82 1.04 o 8 10 0 33.08 31.14 0.75 o 9 10 0 9.54 11.27 0.53 o 10 10 0 21.80 24.09 1.49 o 11 10 0 41.55 39.54 1.80 o 0 11 0 122.10 124.02 1.94 o 1 11 0 29.69 31.27 0.67 o 2 11 0 70.13 71.68 0.97 o 3 11 0 21.70 18.69 0.59 o 4 11 0 129.87 137.32 1.49 o 5 11 0 75.48 76.46 1.04 o 6 11 0 26.38 25.47 0.71 o 7 11 0 7.77 7.10 0.54 o 8 11 0 11.31 12.31 0.55 o 9 11 0 1.72 0.92 0.64 o 0 12 0 3.01 2.37 0.63 o 1 12 0 32.69 34.46 0.75 o 2 12 0 58.70 59.61 0.92 o 3 12 0 78.32 86.88 1.13 o 4 12 0 9.21 9.90 0.50 o 5 12 0 41.14 41.87 0.94 o 6 12 0 75.52 77.27 1.27 o 7 12 0 3.00 1.85 0.64 o 8 12 0 5.66 6.36 1.02 o 0 13 0 0.59 -0.58 0.58 o 1 13 0 149.65 156.58 1.96 o 2 13 0 59.50 62.49 1.13 o 3 13 0 19.20 19.05 0.89 o 4 13 0 13.46 14.23 0.91 o 5 13 0 74.64 86.64 2.16 o 6 13 0 5.02 5.85 0.72 o 7 13 0 8.53 10.36 1.18 o 0 14 0 0.80 0.94 0.94 o 1 14 0 1.71 1.22 0.61 o 2 14 0 22.64 23.76 1.03 o 3 14 0 27.70 30.47 1.14 o 4 14 0 34.63 40.45 1.29 o -14 1 1 27.45 33.37 1.14 o -13 1 1 0.05 0.50 0.39 o -12 1 1 14.84 13.33 0.49 o -11 1 1 17.55 16.64 0.47 o -10 1 1 165.08 153.13 1.44 o -9 1 1 14.81 11.53 0.41 o -8 1 1 37.54 39.48 0.74 o -7 1 1 92.17 90.27 1.00 o -6 1 1 163.60 197.37 1.77 o -5 1 1 713.37 726.29 6.00 o -4 1 1 1014.98 1074.67 8.98 o -2 1 1 3213.25 3120.48 16.33 o -1 1 1 3273.94 3123.04 37.62 o 0 1 1 86.94 88.95 1.82 o 1 1 1 959.16 938.82 4.56 o 3 1 1 675.95 634.48 3.88 o 4 1 1 455.90 465.62 3.26 o 5 1 1 784.17 815.24 6.23 o 6 1 1 492.38 517.55 4.03 o 7 1 1 108.82 132.07 1.17 o 8 1 1 77.74 86.27 0.88 o 9 1 1 203.07 212.09 1.71 o 10 1 1 22.23 26.95 0.56 o 11 1 1 18.97 19.95 0.53 o 12 1 1 12.20 12.49 0.53 o 13 1 1 1.78 2.20 0.61 o 14 1 1 14.05 14.09 0.83 o -14 2 1 33.17 38.48 1.11 o -13 2 1 0.88 1.62 0.43 o -12 2 1 106.47 108.12 1.33 o -11 2 1 13.03 10.88 0.36 o -10 2 1 100.07 79.12 0.79 o -9 2 1 48.80 45.75 0.84 o -8 2 1 109.63 115.13 0.98 o -7 2 1 30.45 31.83 0.42 o -6 2 1 156.21 197.69 3.10 o -5 2 1 1154.96 1267.44 8.88 o -4 2 1 1388.34 1449.24 9.47 o -3 2 1 78.64 71.95 0.51 o -2 2 1 518.62 552.95 2.69 o -1 2 1 148.58 128.35 0.71 o 0 2 1 2338.08 2451.49 12.96 o 2 2 1 322.95 336.74 1.72 o 3 2 1 1429.15 1431.65 8.29 o 4 2 1 115.44 135.99 1.06 o 5 2 1 566.43 613.34 4.28 o 6 2 1 376.22 402.00 3.16 o 7 2 1 45.18 47.85 0.59 o 8 2 1 99.70 101.37 0.99 o 9 2 1 2.03 1.16 0.26 o 10 2 1 43.31 34.24 0.59 o 11 2 1 2.63 2.35 0.33 o 12 2 1 13.28 10.52 0.47 o 13 2 1 26.54 24.21 1.00 o 14 2 1 81.98 86.21 1.80 o -14 3 1 28.68 30.83 1.57 o -13 3 1 2.28 1.55 0.43 o -12 3 1 7.32 9.15 0.47 o -11 3 1 27.98 26.33 0.60 o -10 3 1 171.10 156.21 1.35 o -9 3 1 75.55 72.93 0.73 o -8 3 1 4.13 2.17 0.21 o -7 3 1 4.66 6.35 0.32 o -6 3 1 97.53 100.32 0.85 o -5 3 1 463.48 477.80 3.37 o -4 3 1 94.91 96.72 0.71 o -3 3 1 647.83 647.90 4.51 o -2 3 1 328.46 327.44 1.90 o -1 3 1 492.17 487.11 2.76 o 0 3 1 486.00 525.70 2.65 o 2 3 1 72.47 76.65 0.53 o 3 3 1 57.05 67.14 0.65 o 4 3 1 342.36 324.01 2.52 o 5 3 1 121.44 120.59 0.89 o 6 3 1 65.97 75.11 0.72 o 7 3 1 49.60 59.31 0.66 o 8 3 1 215.04 234.30 1.98 o 9 3 1 136.94 132.37 1.25 o 10 3 1 36.70 28.86 0.57 o 11 3 1 77.04 78.29 1.02 o 12 3 1 19.36 18.84 1.00 o 13 3 1 14.85 15.61 0.88 o 14 3 1 15.07 15.14 0.89 o -14 4 1 11.84 14.59 1.18 o -13 4 1 18.41 17.02 0.63 o -12 4 1 12.13 9.92 0.48 o -11 4 1 37.91 33.40 0.72 o -10 4 1 320.13 313.66 2.64 o -9 4 1 169.36 169.98 1.54 o -8 4 1 49.51 53.17 0.67 o -7 4 1 276.54 297.29 2.42 o -6 4 1 85.74 98.58 0.93 o -5 4 1 95.48 111.51 0.98 o -4 4 1 292.23 291.57 2.31 o -3 4 1 72.62 75.36 0.62 o -2 4 1 527.54 534.62 3.46 o -1 4 1 55.88 59.00 0.42 o 0 4 1 2127.04 2144.42 12.32 o 1 4 1 224.35 238.17 1.49 o 2 4 1 905.20 910.20 5.90 o 3 4 1 181.69 167.76 1.25 o 4 4 1 474.11 520.37 4.03 o 5 4 1 807.44 856.41 6.57 o 6 4 1 64.40 73.61 0.70 o 7 4 1 45.08 45.90 0.53 o 8 4 1 72.62 68.02 0.76 o 9 4 1 66.34 55.20 0.79 o 10 4 1 97.45 94.66 1.03 o 11 4 1 22.54 25.20 0.59 o 12 4 1 43.24 49.00 1.22 o 13 4 1 23.67 30.39 1.11 o 14 4 1 16.39 18.28 1.03 o -13 5 1 24.21 27.77 0.88 o -12 5 1 16.89 16.51 0.63 o -11 5 1 29.43 29.91 0.70 o -10 5 1 16.64 16.69 0.57 o -9 5 1 21.87 22.20 0.69 o -8 5 1 42.53 40.13 0.68 o -7 5 1 20.41 22.77 0.52 o -6 5 1 8.39 8.82 0.32 o -5 5 1 194.36 209.04 1.68 o -4 5 1 16.89 18.97 0.44 o -3 5 1 1043.60 1060.06 6.90 o -2 5 1 753.18 777.53 5.39 o -1 5 1 563.92 564.47 3.28 o 0 5 1 897.01 978.90 6.33 o 1 5 1 92.51 83.89 0.65 o 2 5 1 48.72 57.09 0.43 o 3 5 1 321.72 339.54 2.43 o 4 5 1 363.51 356.51 2.83 o 5 5 1 218.55 186.70 1.57 o 6 5 1 19.43 25.23 0.45 o 7 5 1 69.27 70.49 0.87 o 8 5 1 27.72 25.22 0.54 o 9 5 1 164.60 161.41 1.49 o 10 5 1 29.35 25.77 0.56 o 11 5 1 2.58 2.64 0.47 o 12 5 1 76.23 78.50 1.73 o 13 5 1 23.93 22.31 1.03 o 14 5 1 45.97 47.33 1.33 o -13 6 1 8.15 7.98 0.75 o -12 6 1 19.58 18.23 0.68 o -11 6 1 32.51 28.81 0.68 o -10 6 1 17.07 19.40 0.65 o -9 6 1 230.50 217.55 2.08 o -8 6 1 347.95 335.98 3.02 o -7 6 1 0.10 0.53 0.27 o -6 6 1 126.77 111.85 1.04 o -5 6 1 11.20 12.51 0.34 o -4 6 1 69.00 70.45 0.65 o -3 6 1 433.30 428.21 3.30 o -2 6 1 189.26 187.35 1.31 o -1 6 1 501.41 515.93 3.40 o 0 6 1 297.13 324.08 2.17 o 1 6 1 338.06 326.48 2.20 o 2 6 1 70.60 69.10 0.62 o 3 6 1 262.48 259.92 1.75 o 4 6 1 72.50 67.88 0.71 o 5 6 1 541.94 587.14 4.59 o 6 6 1 1.44 1.44 0.25 o 7 6 1 4.78 5.59 0.29 o 8 6 1 13.72 10.90 0.40 o 9 6 1 29.07 27.98 0.65 o 10 6 1 66.25 66.59 1.64 o 11 6 1 29.96 30.32 0.78 o 12 6 1 6.03 5.79 0.75 o 13 6 1 3.99 5.39 2.20 o -13 7 1 7.18 6.04 1.10 o -12 7 1 10.19 9.52 0.75 o -11 7 1 17.23 18.11 0.71 o -10 7 1 16.63 16.05 0.77 o -9 7 1 13.98 14.35 0.56 o -8 7 1 39.48 38.00 0.70 o -7 7 1 16.24 17.17 0.50 o -6 7 1 21.10 17.59 0.44 o -5 7 1 86.59 91.15 0.83 o -4 7 1 67.98 80.92 0.66 o -3 7 1 33.53 34.95 0.46 o -2 7 1 103.41 105.29 0.86 o -1 7 1 82.12 81.81 0.81 o 0 7 1 64.05 69.72 0.66 o 1 7 1 390.60 398.72 2.85 o 2 7 1 123.02 117.69 0.97 o 3 7 1 8.68 7.56 0.20 o 4 7 1 103.13 100.06 0.82 o 5 7 1 204.53 203.86 1.60 o 6 7 1 98.40 96.54 0.97 o 7 7 1 86.71 87.77 0.95 o 8 7 1 4.63 4.41 0.40 o 9 7 1 6.27 4.87 0.38 o 10 7 1 3.33 1.85 0.45 o 11 7 1 17.06 18.15 0.94 o 12 7 1 6.90 6.47 1.10 o 13 7 1 41.85 40.62 1.28 o -12 8 1 18.64 20.62 0.97 o -11 8 1 9.23 8.80 0.57 o -10 8 1 67.49 70.60 1.03 o -9 8 1 127.57 130.85 1.49 o -8 8 1 5.54 5.37 0.40 o -7 8 1 235.65 232.25 1.96 o -6 8 1 7.56 7.81 0.29 o -5 8 1 19.78 17.90 0.40 o -4 8 1 122.23 121.96 0.93 o -3 8 1 82.65 82.03 0.73 o -2 8 1 36.42 34.87 0.56 o -1 8 1 194.91 196.53 1.66 o 0 8 1 73.09 75.24 0.92 o 1 8 1 918.34 904.23 6.84 o 2 8 1 108.15 98.39 0.87 o 3 8 1 162.79 170.67 1.24 o 4 8 1 128.15 124.29 0.85 o 5 8 1 233.21 227.71 1.56 o 6 8 1 55.15 53.51 0.58 o 7 8 1 280.34 270.23 2.29 o 8 8 1 3.40 3.52 0.34 o 9 8 1 5.99 5.05 0.42 o 10 8 1 4.53 4.44 0.50 o 11 8 1 5.47 5.70 0.67 o 12 8 1 21.41 22.40 1.05 o -11 9 1 3.98 5.43 0.69 o -10 9 1 41.45 42.12 0.95 o -9 9 1 41.80 43.39 0.83 o -8 9 1 3.57 4.38 0.39 o -7 9 1 24.24 24.61 0.59 o -6 9 1 294.14 298.93 2.75 o -5 9 1 159.49 162.50 1.49 o -4 9 1 62.82 57.35 0.52 o -3 9 1 307.58 315.07 2.55 o -2 9 1 267.28 263.46 2.41 o -1 9 1 84.74 81.10 0.95 o 0 9 1 518.44 508.16 3.95 o 1 9 1 335.69 324.05 2.61 o 2 9 1 35.35 32.11 0.55 o 3 9 1 317.36 325.10 2.23 o 4 9 1 28.01 33.04 0.41 o 5 9 1 43.42 43.24 0.48 o 6 9 1 29.67 28.03 0.51 o 7 9 1 88.00 83.23 1.11 o 8 9 1 1.55 1.76 0.31 o 9 9 1 30.23 28.03 0.61 o 10 9 1 19.47 18.32 1.25 o 11 9 1 5.68 6.60 0.72 o -10 10 1 8.54 8.21 2.08 o -9 10 1 21.35 21.39 0.78 o -8 10 1 11.59 10.39 0.45 o -7 10 1 156.82 153.46 1.47 o -6 10 1 97.34 99.44 1.21 o -5 10 1 32.81 32.10 0.70 o -4 10 1 101.98 96.98 1.15 o -3 10 1 175.34 178.37 1.77 o -2 10 1 9.35 9.09 0.40 o -1 10 1 8.48 7.34 0.38 o 0 10 1 214.45 219.68 1.88 o 1 10 1 55.03 50.32 0.68 o 2 10 1 306.57 310.94 2.32 o 3 10 1 121.08 122.93 1.07 o 4 10 1 107.29 101.84 0.97 o 5 10 1 178.11 177.79 1.61 o 6 10 1 40.57 41.39 0.76 o 7 10 1 21.60 20.35 0.71 o 8 10 1 10.84 10.75 0.57 o 9 10 1 4.63 4.86 0.54 o 10 10 1 45.72 47.68 1.49 o -9 11 1 69.28 70.71 2.08 o -8 11 1 6.64 4.86 0.69 o -7 11 1 12.08 11.59 0.60 o -6 11 1 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