#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222055.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_2222055_Fobs loop_ _publ_author_name 'Reeb, Sarah A.' 'Shields, Marlesa C.' 'Wheeler, Kraig A.' _publ_section_title ; (+-)-3-Carboxy-2-(imidazol-3-ium-1-yl)propanoate ; _journal_coeditor_code HK2685 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1424 _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 96.752 _cell_angle_gamma 90.000 _cell_length_a 7.6328 _cell_length_b 7.4701 _cell_length_c 13.7616 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file hk2685Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kaw49 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.84 _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 1 0 0 367.80 374.98 5.26 o 2 0 0 124.49 114.75 1.72 o 3 0 0 368.22 380.01 4.72 o 4 0 0 2049.76 2065.37 22.67 o 5 0 0 65.49 63.96 5.10 o 6 0 0 2.11 2.04 1.27 o 7 0 0 197.96 180.14 5.99 o 8 0 0 0.08 0.25 1.53 o 9 0 0 40.96 48.19 3.70 o 1 1 0 1256.90 1135.39 9.40 o 2 1 0 4.22 6.59 0.74 o 3 1 0 3312.53 3467.54 31.54 o 4 1 0 41.45 34.57 1.20 o 5 1 0 0.01 -0.39 0.54 o 6 1 0 90.89 87.07 1.94 o 7 1 0 4.51 2.97 0.88 o 8 1 0 1.66 1.49 0.91 o 9 1 0 14.89 13.96 1.49 o 0 2 0 3661.13 3560.25 37.34 o 1 2 0 17.95 10.21 0.44 o 2 2 0 11.06 11.97 0.54 o 3 2 0 2.09 3.72 0.49 o 4 2 0 11.75 9.80 0.66 o 5 2 0 41.83 43.12 1.51 o 6 2 0 26.17 30.08 1.27 o 7 2 0 148.61 154.87 3.34 o 8 2 0 6.19 4.40 1.07 o 9 2 0 35.90 41.03 2.05 o 1 3 0 148.60 158.95 2.58 o 2 3 0 56.83 56.72 1.26 o 3 3 0 215.04 206.70 2.80 o 4 3 0 187.88 184.25 2.82 o 5 3 0 28.05 34.25 1.49 o 6 3 0 4.24 3.90 0.95 o 7 3 0 70.75 62.10 2.67 o 8 3 0 9.12 11.11 1.36 o 0 4 0 1362.93 1397.55 15.57 o 1 4 0 35.57 50.82 1.82 o 2 4 0 742.78 712.98 7.56 o 3 4 0 62.99 63.57 1.90 o 4 4 0 10.58 13.83 1.28 o 5 4 0 45.31 37.90 2.17 o 6 4 0 24.67 22.12 1.78 o 7 4 0 1.69 0.78 0.88 o 8 4 0 1.63 1.36 1.05 o 1 5 0 13.99 17.01 0.86 o 2 5 0 160.31 155.88 3.60 o 3 5 0 37.15 43.75 1.81 o 4 5 0 67.96 62.72 2.13 o 5 5 0 26.89 29.99 1.96 o 6 5 0 0.09 0.81 1.13 o 7 5 0 8.01 10.98 1.65 o 0 6 0 97.46 98.74 3.24 o 1 6 0 76.91 63.11 2.18 o 2 6 0 85.34 85.60 3.68 o 3 6 0 404.50 386.82 8.99 o 4 6 0 8.12 8.48 1.22 o 5 6 0 54.38 52.36 2.66 o 6 6 0 4.98 5.15 1.47 o 7 6 0 12.39 14.37 1.92 o 1 7 0 39.93 34.49 2.38 o 2 7 0 18.19 17.71 1.51 o 3 7 0 10.52 9.82 1.71 o 4 7 0 101.66 111.20 3.25 o 5 7 0 0.39 -0.70 1.25 o 6 7 0 6.29 4.41 1.59 o 0 8 0 0.26 2.93 1.91 o 1 8 0 29.92 31.91 2.47 o 2 8 0 76.85 65.36 3.23 o 3 8 0 42.97 41.46 6.44 o 4 8 0 27.78 25.10 2.29 o 1 9 0 44.14 56.13 5.99 o 2 9 0 18.79 17.70 2.49 o -9 1 1 20.49 21.17 2.04 o -8 1 1 2.20 2.88 0.95 o -7 1 1 13.95 10.28 1.15 o -6 1 1 128.40 123.42 3.04 o -5 1 1 5.93 7.53 0.94 o -4 1 1 322.53 358.84 3.70 o -3 1 1 4333.65 4473.75 36.19 o -2 1 1 5312.18 5084.31 69.16 o -1 1 1 127.14 146.14 2.01 o 0 1 1 113.61 142.99 1.42 o 1 1 1 13.85 9.46 0.65 o 2 1 1 2239.30 2383.39 17.77 o 3 1 1 312.29 322.16 3.24 o 4 1 1 847.88 848.97 7.73 o 5 1 1 197.27 191.95 3.19 o 6 1 1 2.74 3.20 0.78 o 7 1 1 5.57 5.23 0.93 o 8 1 1 7.06 9.31 1.38 o 9 1 1 146.23 160.81 3.82 o -9 2 1 20.93 24.61 3.82 o -8 2 1 46.00 44.89 2.05 o -7 2 1 14.21 8.14 1.07 o -6 2 1 1.95 3.99 1.37 o -5 2 1 259.51 267.81 3.66 o -4 2 1 109.41 116.13 1.75 o -3 2 1 2327.36 2387.81 19.79 o -2 2 1 152.48 140.81 1.99 o -1 2 1 4022.11 4022.20 36.35 o 0 2 1 4424.43 4224.61 38.20 o 1 2 1 1457.43 1377.66 10.43 o 2 2 1 36.60 31.83 0.79 o 3 2 1 62.35 61.30 1.15 o 4 2 1 150.19 154.96 2.14 o 5 2 1 199.24 195.40 4.47 o 6 2 1 436.09 431.01 5.77 o 7 2 1 129.45 121.14 2.91 o 8 2 1 26.91 26.35 1.58 o 9 2 1 10.23 16.54 2.13 o -8 3 1 1.24 1.66 1.05 o -7 3 1 7.00 9.80 1.19 o -6 3 1 25.95 28.93 1.52 o -5 3 1 68.02 70.69 1.78 o -4 3 1 3.70 6.58 0.84 o -3 3 1 9.37 8.89 0.89 o -2 3 1 173.66 190.83 2.64 o -1 3 1 1176.55 1246.81 12.03 o 0 3 1 32.81 36.70 0.88 o 1 3 1 71.88 80.49 1.27 o 2 3 1 6.41 11.47 0.54 o 3 3 1 279.12 287.54 3.25 o 4 3 1 99.90 106.05 2.01 o 5 3 1 103.63 94.81 2.29 o 6 3 1 6.72 6.73 0.96 o 7 3 1 2.81 4.63 0.99 o 8 3 1 26.49 26.67 1.72 o -8 4 1 14.46 10.24 3.06 o -7 4 1 21.68 16.69 1.71 o -6 4 1 23.42 21.06 1.74 o -5 4 1 159.79 151.83 3.94 o -4 4 1 345.04 321.23 5.09 o -3 4 1 234.08 268.36 4.33 o -2 4 1 79.09 75.69 1.99 o -1 4 1 431.10 481.34 5.51 o 0 4 1 636.28 664.34 6.15 o 1 4 1 1126.33 1159.75 9.30 o 2 4 1 176.28 209.74 2.59 o 3 4 1 608.33 622.68 6.87 o 4 4 1 73.83 67.94 2.01 o 5 4 1 7.82 5.60 0.96 o 6 4 1 20.17 18.15 1.35 o 7 4 1 0.08 0.43 0.92 o 8 4 1 4.78 3.19 1.18 o -7 5 1 9.35 9.08 1.62 o -6 5 1 87.04 83.05 4.21 o -5 5 1 20.37 25.69 2.04 o -4 5 1 165.13 185.16 3.79 o -3 5 1 155.47 142.87 3.57 o -2 5 1 39.03 32.90 1.52 o -1 5 1 48.77 47.96 1.53 o 0 5 1 434.66 474.50 5.00 o 1 5 1 11.12 8.74 0.77 o 2 5 1 203.72 219.67 3.92 o 3 5 1 113.12 112.51 2.73 o 4 5 1 86.04 81.56 2.71 o 5 5 1 15.77 15.40 1.56 o 6 5 1 64.78 71.64 2.88 o 7 5 1 18.61 19.59 1.93 o -7 6 1 97.45 93.14 3.76 o -6 6 1 8.80 8.94 3.12 o -5 6 1 22.00 17.47 4.46 o -4 6 1 99.07 100.39 2.93 o -3 6 1 272.47 249.73 4.73 o -2 6 1 145.64 153.07 3.46 o -1 6 1 89.92 92.28 3.69 o 0 6 1 6.89 9.65 1.15 o 1 6 1 17.57 12.57 1.25 o 2 6 1 3.81 3.25 0.96 o 3 6 1 62.66 61.73 4.23 o 4 6 1 5.15 3.30 1.19 o 5 6 1 91.30 86.65 6.69 o 6 6 1 75.32 74.13 3.12 o 7 6 1 45.36 54.33 4.84 o -6 7 1 1.00 1.46 1.47 o -5 7 1 49.56 45.94 2.76 o -4 7 1 21.17 20.65 1.68 o -3 7 1 17.09 16.97 1.66 o -2 7 1 6.62 6.15 2.49 o -1 7 1 195.67 195.20 5.14 o 0 7 1 86.64 80.96 3.29 o 1 7 1 260.23 253.93 5.25 o 2 7 1 28.84 28.18 3.12 o 3 7 1 21.77 19.93 1.55 o 4 7 1 67.73 57.82 2.94 o 5 7 1 8.83 7.31 2.04 o 6 7 1 65.32 73.23 3.37 o -4 8 1 40.53 40.13 2.74 o -3 8 1 0.19 -0.89 1.25 o -2 8 1 0.15 -0.41 1.19 o -1 8 1 40.91 42.44 3.51 o 0 8 1 0.93 1.34 1.35 o 1 8 1 17.92 12.86 1.98 o 2 8 1 8.87 7.57 1.78 o 3 8 1 3.03 1.70 1.82 o 4 8 1 0.48 1.39 1.41 o -2 9 1 0.12 0.83 1.62 o -1 9 1 3.19 2.10 1.62 o 0 9 1 2.86 2.32 2.17 o 1 9 1 2.23 0.82 1.52 o -9 0 2 88.72 77.39 4.72 o -8 0 2 3.15 4.33 1.91 o -7 0 2 351.66 288.13 8.29 o -6 0 2 367.23 347.92 9.05 o -5 0 2 99.36 122.90 4.33 o -4 0 2 336.11 336.69 5.63 o -3 0 2 3746.43 4036.89 73.56 o -2 0 2 12733.23 12641.07 161.05 o -1 0 2 79.10 80.57 1.62 o 0 0 2 92.68 94.11 4.69 o 1 0 2 8594.29 7796.46 536.60 o 2 0 2 810.30 876.41 9.95 o 3 0 2 1239.51 1402.76 17.49 o 4 0 2 763.44 697.02 8.57 o 5 0 2 45.33 40.04 1.52 o 6 0 2 56.51 49.23 2.61 o 7 0 2 185.70 179.76 5.74 o 8 0 2 1.04 1.91 1.53 o 9 0 2 99.22 132.46 5.48 o -9 1 2 11.20 11.71 2.68 o -8 1 2 9.87 10.63 1.72 o -7 1 2 67.57 71.22 3.05 o -6 1 2 373.89 361.55 5.42 o -5 1 2 4.85 6.53 0.69 o -4 1 2 141.28 131.34 2.38 o -3 1 2 875.64 876.15 7.72 o -2 1 2 2064.80 1998.57 16.47 o -1 1 2 216.19 192.75 2.58 o 0 1 2 2236.31 2209.44 19.44 o 1 1 2 405.70 474.51 9.17 o 2 1 2 100.40 103.18 1.24 o 3 1 2 455.45 462.50 3.90 o 4 1 2 7.55 10.69 0.54 o 5 1 2 237.98 224.57 3.18 o 6 1 2 213.88 208.03 3.64 o 7 1 2 85.46 88.70 2.79 o 8 1 2 2.05 1.93 0.92 o 9 1 2 10.13 14.14 1.90 o -9 2 2 6.95 11.04 2.10 o -8 2 2 20.84 20.31 1.92 o -7 2 2 70.52 72.61 2.35 o -6 2 2 0.00 0.46 0.75 o -5 2 2 237.21 221.53 3.27 o -4 2 2 125.10 136.44 2.00 o -3 2 2 92.68 87.33 1.64 o -2 2 2 479.32 470.94 5.03 o -1 2 2 17.11 19.54 0.73 o 0 2 2 1.27 1.54 0.32 o 1 2 2 183.14 189.97 2.96 o 2 2 2 828.33 832.42 6.67 o 3 2 2 38.78 41.26 0.90 o 4 2 2 48.63 54.25 1.23 o 5 2 2 18.13 22.69 1.01 o 6 2 2 1.12 2.29 0.69 o 7 2 2 100.25 99.61 3.02 o 8 2 2 19.26 20.40 1.48 o -8 3 2 8.81 12.15 4.40 o -7 3 2 2.16 1.79 0.97 o -6 3 2 16.42 20.86 1.37 o -5 3 2 84.65 89.65 2.42 o -4 3 2 90.50 90.56 2.23 o -3 3 2 1.66 1.26 0.54 o -2 3 2 0.23 0.33 0.46 o -1 3 2 1620.09 1636.65 15.54 o 0 3 2 1347.22 1321.12 11.33 o 1 3 2 131.80 147.26 1.65 o 2 3 2 111.23 121.76 1.83 o 3 3 2 273.17 295.81 3.34 o 4 3 2 115.74 144.34 2.17 o 5 3 2 19.41 20.02 1.05 o 6 3 2 69.11 79.81 2.25 o 7 3 2 21.18 20.51 2.43 o 8 3 2 7.24 4.50 1.12 o -8 4 2 16.44 15.18 1.89 o -7 4 2 10.80 9.76 1.58 o -6 4 2 3.95 7.09 1.66 o -5 4 2 22.06 26.00 2.73 o -4 4 2 0.40 -0.71 0.71 o -3 4 2 245.55 242.72 3.48 o -2 4 2 37.11 44.60 1.35 o -1 4 2 211.65 189.65 2.82 o 0 4 2 514.68 525.42 5.21 o 1 4 2 12.22 8.13 0.80 o 2 4 2 137.78 123.82 2.38 o 3 4 2 6.24 5.82 0.69 o 4 4 2 527.66 517.70 6.95 o 5 4 2 39.36 39.51 1.69 o 6 4 2 0.78 1.77 0.86 o 7 4 2 25.45 25.13 1.81 o 8 4 2 6.84 6.94 1.85 o -7 5 2 23.73 22.96 2.11 o -6 5 2 121.23 115.47 5.99 o -5 5 2 161.97 147.08 3.50 o -4 5 2 253.48 249.36 4.58 o -3 5 2 277.92 264.21 4.58 o -2 5 2 154.56 156.14 2.77 o -1 5 2 165.83 174.67 3.87 o 0 5 2 463.45 475.05 5.03 o 1 5 2 135.56 145.48 2.57 o 2 5 2 10.93 13.95 0.94 o 3 5 2 89.99 89.74 1.99 o 4 5 2 339.96 314.15 8.10 o 5 5 2 205.23 206.29 4.81 o 6 5 2 8.66 12.71 1.98 o 7 5 2 161.35 172.52 4.62 o -7 6 2 10.03 6.54 1.71 o -6 6 2 0.38 0.46 1.32 o -5 6 2 182.72 191.80 6.76 o -4 6 2 1.55 1.39 0.97 o -3 6 2 4.94 5.63 1.12 o -2 6 2 87.81 79.49 2.48 o -1 6 2 124.35 125.43 2.64 o 0 6 2 65.30 68.44 2.25 o 1 6 2 477.75 435.41 5.60 o 2 6 2 315.17 333.98 5.36 o 3 6 2 221.18 230.62 4.40 o 4 6 2 95.78 96.51 3.34 o 5 6 2 46.94 43.85 2.39 o 6 6 2 0.00 0.89 1.19 o -6 7 2 3.93 1.77 1.50 o -5 7 2 2.55 3.41 2.42 o -4 7 2 16.32 14.89 1.49 o -3 7 2 204.75 212.42 4.58 o -2 7 2 37.42 31.61 4.97 o -1 7 2 3.88 7.88 1.58 o 0 7 2 18.64 17.45 1.94 o 1 7 2 24.44 25.27 1.73 o 2 7 2 120.40 118.33 3.23 o 3 7 2 66.32 63.51 2.49 o 4 7 2 0.12 -0.16 0.92 o 5 7 2 2.25 2.30 2.68 o -4 8 2 3.46 4.28 1.65 o -3 8 2 6.42 4.17 1.91 o -2 8 2 21.16 23.28 3.70 o -1 8 2 30.42 31.50 2.48 o 0 8 2 0.11 1.67 1.49 o 1 8 2 53.24 56.99 3.51 o 2 8 2 108.39 106.47 5.47 o 3 8 2 16.05 16.00 1.96 o 4 8 2 2.28 2.48 1.43 o -1 9 2 1.94 1.05 1.58 o 0 9 2 19.79 21.42 2.39 o 1 9 2 1.51 1.47 1.59 o -9 1 3 44.75 45.17 5.29 o -8 1 3 0.61 -1.12 1.12 o -7 1 3 67.91 67.45 3.63 o -6 1 3 26.89 28.02 1.36 o -5 1 3 120.43 111.80 2.11 o -4 1 3 1398.24 1305.23 11.40 o -3 1 3 111.26 125.05 1.73 o -2 1 3 238.01 237.83 2.90 o -1 1 3 729.15 654.58 6.44 o 0 1 3 8101.23 7788.98 132.15 o 1 1 3 1196.87 1248.06 9.51 o 2 1 3 250.03 235.45 3.74 o 3 1 3 1285.99 1344.07 11.34 o 4 1 3 234.96 209.13 2.90 o 5 1 3 51.68 57.07 1.32 o 6 1 3 134.14 130.18 2.43 o 7 1 3 21.79 26.18 1.69 o 8 1 3 25.56 34.21 1.66 o -9 2 3 0.09 -0.32 1.34 o -8 2 3 17.26 14.09 1.76 o -7 2 3 163.83 156.71 3.50 o -6 2 3 69.46 69.58 2.16 o -5 2 3 32.88 32.36 1.22 o -4 2 3 814.45 776.79 8.20 o -3 2 3 230.94 203.79 2.83 o -2 2 3 30.06 31.76 1.00 o -1 2 3 445.40 424.48 4.57 o 0 2 3 6.03 4.17 0.37 o 1 2 3 633.65 616.73 9.17 o 2 2 3 1294.97 1342.26 10.32 o 3 2 3 567.93 622.27 4.84 o 4 2 3 238.59 241.06 2.88 o 5 2 3 125.77 122.36 2.21 o 6 2 3 172.05 174.69 2.68 o 7 2 3 4.64 6.24 0.88 o 8 2 3 33.19 42.41 2.56 o -8 3 3 17.74 18.97 1.96 o -7 3 3 25.10 19.34 1.83 o -6 3 3 0.97 1.86 1.12 o -5 3 3 72.75 76.30 2.81 o -4 3 3 237.43 237.24 3.42 o -3 3 3 70.28 59.80 1.51 o -2 3 3 141.28 130.74 2.15 o -1 3 3 129.74 136.30 2.15 o 0 3 3 53.29 67.43 1.73 o 1 3 3 450.46 477.41 5.24 o 2 3 3 550.84 509.66 4.99 o 3 3 3 46.55 37.67 0.92 o 4 3 3 97.06 102.70 1.92 o 5 3 3 0.48 1.43 0.61 o 6 3 3 76.56 73.52 2.13 o 7 3 3 39.21 44.10 1.64 o 8 3 3 6.17 4.65 1.43 o -8 4 3 2.94 2.29 1.44 o -7 4 3 5.78 5.41 1.49 o -6 4 3 28.89 27.15 2.01 o -5 4 3 334.52 333.49 5.51 o -4 4 3 0.22 -0.04 1.18 o -3 4 3 41.58 49.90 1.52 o -2 4 3 40.82 43.71 1.39 o -1 4 3 133.19 138.91 2.34 o 0 4 3 535.53 630.30 6.80 o 1 4 3 68.39 74.16 1.17 o 2 4 3 9.63 7.07 0.59 o 3 4 3 96.98 90.48 1.85 o 4 4 3 217.34 215.97 3.31 o 5 4 3 539.70 501.28 6.14 o 6 4 3 1.77 3.22 0.88 o 7 4 3 6.19 5.10 1.53 o 8 4 3 28.12 32.69 2.56 o -7 5 3 74.32 80.94 3.57 o -6 5 3 85.10 81.32 5.99 o -5 5 3 9.24 5.57 1.34 o -4 5 3 2.25 0.43 1.51 o -3 5 3 248.77 255.08 5.79 o -2 5 3 98.94 113.80 2.34 o -1 5 3 49.44 49.64 1.56 o 0 5 3 5.72 9.22 0.80 o 1 5 3 8.93 13.39 1.12 o 2 5 3 60.82 62.15 1.46 o 3 5 3 78.34 81.75 1.94 o 4 5 3 43.20 40.68 1.71 o 5 5 3 0.46 -0.92 0.92 o 6 5 3 56.45 61.75 2.57 o 7 5 3 1.27 1.27 2.04 o -7 6 3 41.80 47.71 3.51 o -6 6 3 89.40 90.36 3.72 o -5 6 3 57.55 61.19 3.34 o -4 6 3 16.81 21.23 1.57 o -3 6 3 1.47 1.98 1.00 o -2 6 3 82.35 77.29 2.48 o -1 6 3 1.53 2.83 0.95 o 0 6 3 5.17 5.91 1.08 o 1 6 3 4.51 2.60 0.79 o 2 6 3 264.04 255.74 4.08 o 3 6 3 26.06 34.00 1.51 o 4 6 3 64.87 66.52 2.79 o 5 6 3 26.70 31.25 2.08 o 6 6 3 89.11 91.58 3.40 o -6 7 3 4.10 2.41 1.59 o -5 7 3 0.93 4.11 1.27 o -4 7 3 24.89 29.70 1.96 o -3 7 3 0.06 -1.17 1.17 o -2 7 3 2.32 2.20 1.40 o -1 7 3 504.77 475.66 12.88 o 0 7 3 56.37 47.45 2.38 o 1 7 3 0.20 -0.11 0.99 o 2 7 3 16.81 22.51 1.68 o 3 7 3 104.36 92.94 2.81 o 4 7 3 60.81 53.06 2.29 o 5 7 3 5.50 6.74 1.27 o -4 8 3 0.05 2.84 1.52 o -3 8 3 4.63 5.21 3.44 o -2 8 3 2.46 0.49 1.40 o -1 8 3 7.66 9.99 1.80 o 0 8 3 47.65 43.15 2.79 o 1 8 3 2.13 2.86 1.50 o 2 8 3 0.30 -0.19 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