#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017597.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_2017597_Fobs loop_ _publ_author_name 'Perp\'etuo, Genivaldo Julio' 'Janczak, Jan' _publ_section_title ; Hydrogen-bonded networks in 5-chloropyridin-2-amine--fumaric acid (2/1) and 2-aminopyridinium DL-malate ; _journal_coeditor_code FA3217 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o225 _journal_page_last o228 _journal_volume 66 _journal_year 2010 _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 102.870 _cell_angle_gamma 90.000 _cell_length_a 13.8060 _cell_length_b 5.0660 _cell_length_c 11.7050 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7192 _cod_data_source_file fa3217Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.27 _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 1.15 4.30 0.15 o 3 0 0 80.34 76.98 0.69 o 4 0 0 160.28 163.98 1.09 o 5 0 0 326.80 318.89 1.33 o 6 0 0 139.49 129.81 1.57 o 7 0 0 25.82 31.66 0.47 o 8 0 0 38.48 33.14 0.53 o 9 0 0 25.75 22.41 0.95 o 10 0 0 2147.72 2342.36 4.03 o 11 0 0 53.38 53.92 1.50 o 12 0 0 148.65 141.77 2.34 o 13 0 0 421.12 426.82 4.17 o 14 0 0 45.51 38.31 2.72 o 15 0 0 0.54 0.57 0.64 o 16 0 0 63.62 65.40 2.12 o 17 0 0 0.02 0.63 0.80 o 18 0 0 11.75 6.62 2.34 o 1 1 0 353.76 336.94 0.82 o 2 1 0 1476.89 1488.51 1.21 o 3 1 0 9633.43 9177.41 8.10 o 4 1 0 171.73 194.75 0.56 o 5 1 0 1737.79 1741.19 1.97 o 6 1 0 99.18 96.80 0.49 o 7 1 0 1581.02 1693.73 2.13 o 8 1 0 357.46 318.81 4.24 o 9 1 0 314.23 323.06 1.30 o 10 1 0 903.87 989.86 1.79 o 11 1 0 70.51 71.65 0.98 o 12 1 0 32.70 32.09 2.39 o 13 1 0 89.47 98.32 2.09 o 14 1 0 0.53 0.57 0.38 o 15 1 0 2.52 0.78 0.45 o 16 1 0 20.95 21.56 1.20 o 17 1 0 24.07 20.54 3.03 o 18 1 0 14.50 16.72 5.87 o 0 2 0 4291.12 4586.67 4.10 o 1 2 0 1382.71 1209.27 1.37 o 2 2 0 520.48 486.16 0.81 o 3 2 0 761.00 845.86 1.02 o 4 2 0 78.84 77.45 0.43 o 5 2 0 269.05 251.88 0.69 o 6 2 0 59.21 53.85 0.43 o 7 2 0 76.45 77.41 0.67 o 8 2 0 5.86 7.61 0.42 o 9 2 0 70.76 67.87 0.75 o 10 2 0 375.37 404.08 1.56 o 11 2 0 410.14 424.09 1.81 o 12 2 0 7.37 9.08 0.67 o 13 2 0 118.18 117.31 1.21 o 14 2 0 21.21 23.21 0.94 o 15 2 0 48.68 49.19 1.33 o 16 2 0 9.62 9.46 1.06 o 17 2 0 22.24 22.19 2.00 o 1 3 0 33.10 38.43 0.42 o 2 3 0 1048.05 1077.62 1.40 o 3 3 0 40.46 37.11 0.45 o 4 3 0 98.43 90.47 0.66 o 5 3 0 263.26 252.80 1.03 o 6 3 0 324.18 309.94 1.16 o 7 3 0 131.88 132.12 1.08 o 8 3 0 1837.85 2063.26 3.10 o 9 3 0 35.21 34.52 0.55 o 10 3 0 2.30 1.90 0.39 o 11 3 0 22.19 23.62 1.10 o 12 3 0 13.77 15.70 0.93 o 13 3 0 2.28 2.14 0.54 o 14 3 0 0.05 0.38 0.42 o 15 3 0 2.02 0.87 0.54 o 16 3 0 12.90 8.56 1.75 o 0 4 0 14.86 19.64 0.84 o 1 4 0 337.69 358.55 1.39 o 2 4 0 189.79 195.38 1.06 o 3 4 0 292.98 285.89 1.40 o 4 4 0 8.19 5.83 0.50 o 5 4 0 45.01 51.57 0.91 o 6 4 0 7.09 5.59 0.62 o 7 4 0 0.00 0.55 0.37 o 8 4 0 2.43 1.11 0.60 o 9 4 0 90.04 97.96 1.56 o 10 4 0 24.41 27.42 1.48 o 11 4 0 88.56 100.78 1.99 o 12 4 0 1.14 0.61 0.45 o 13 4 0 10.92 15.05 2.23 o 14 4 0 12.38 11.13 1.43 o 15 4 0 32.96 37.01 3.39 o 1 5 0 1.14 0.15 0.26 o 2 5 0 6.58 5.87 0.87 o 3 5 0 28.92 26.08 1.95 o 4 5 0 53.20 57.53 1.27 o 5 5 0 16.41 14.57 1.23 o 6 5 0 43.26 50.42 3.72 o 7 5 0 38.01 49.06 6.67 o 8 5 0 49.25 59.04 2.77 o 9 5 0 49.16 51.18 5.94 o 10 5 0 0.46 0.68 0.98 o 11 5 0 4.86 3.54 1.54 o 12 5 0 0.01 1.51 0.99 o 0 6 0 155.63 164.23 2.77 o 1 6 0 8.27 6.09 1.45 o 2 6 0 0.74 0.53 0.43 o 3 6 0 1.86 1.34 0.61 o 4 6 0 3.30 1.32 0.78 o 5 6 0 0.07 0.49 0.79 o 6 6 0 46.14 45.16 1.68 o 7 6 0 2.66 0.99 0.75 o 8 6 0 0.57 0.81 0.99 o 9 6 0 3.10 1.45 1.55 o -18 1 1 6.79 5.55 2.22 o -17 1 1 0.09 0.59 0.42 o -16 1 1 2.63 1.91 0.58 o -15 1 1 1.34 0.91 0.45 o -14 1 1 6.51 3.26 0.76 o -13 1 1 25.75 20.92 1.99 o -12 1 1 11.73 9.92 0.94 o -11 1 1 2.69 2.02 0.44 o -10 1 1 97.83 95.86 1.01 o -9 1 1 136.19 137.72 0.92 o -8 1 1 7.08 8.59 0.39 o -7 1 1 666.89 697.90 1.60 o -6 1 1 8.09 4.87 0.29 o -5 1 1 13.39 13.88 0.73 o -4 1 1 179.71 178.44 0.61 o -3 1 1 57.01 48.49 0.33 o -2 1 1 607.34 558.32 0.87 o -1 1 1 745.20 791.83 1.07 o 0 1 1 76.09 68.49 0.39 o 1 1 1 3666.93 3426.05 1.60 o 2 1 1 881.47 849.31 0.75 o 3 1 1 6790.13 6221.30 6.34 o 4 1 1 234.20 223.95 0.68 o 5 1 1 167.74 168.97 0.66 o 6 1 1 10.03 10.65 0.32 o 7 1 1 2.00 2.16 0.24 o 8 1 1 74.77 67.63 0.61 o 9 1 1 32.79 31.29 0.54 o 10 1 1 28.98 25.44 0.65 o 11 1 1 30.15 29.27 2.09 o 12 1 1 0.98 1.76 0.52 o 13 1 1 12.07 11.67 0.90 o 14 1 1 80.10 96.63 5.84 o 15 1 1 17.23 15.02 2.13 o 16 1 1 11.64 9.66 0.92 o 17 1 1 2.91 0.82 0.91 o 18 1 1 0.96 2.67 2.25 o -17 2 1 3.89 2.75 1.04 o -16 2 1 10.97 7.97 0.95 o -15 2 1 1.21 0.69 0.36 o -14 2 1 35.40 35.40 3.37 o -13 2 1 45.77 44.45 3.30 o -12 2 1 116.72 118.15 1.17 o -11 2 1 7.84 5.27 0.43 o -10 2 1 49.36 47.99 2.76 o -9 2 1 111.05 116.14 0.89 o -8 2 1 120.09 125.02 0.85 o -7 2 1 231.83 206.14 0.95 o -6 2 1 170.48 176.82 0.67 o -5 2 1 0.41 0.93 0.24 o -4 2 1 134.73 126.03 0.53 o -3 2 1 244.09 241.40 0.60 o -2 2 1 72.52 67.34 0.36 o -1 2 1 36.72 31.72 0.43 o 0 2 1 1305.78 1267.43 1.54 o 1 2 1 3414.48 3332.55 1.54 o 2 2 1 336.20 330.36 0.74 o 3 2 1 184.44 174.77 0.64 o 4 2 1 242.73 233.79 0.69 o 5 2 1 53.67 49.27 0.39 o 6 2 1 487.53 543.72 1.21 o 7 2 1 5.95 7.41 0.50 o 8 2 1 126.57 117.43 0.85 o 9 2 1 14.52 12.18 0.52 o 10 2 1 141.56 152.26 1.09 o 11 2 1 575.10 621.18 1.65 o 12 2 1 11.96 10.23 0.69 o 13 2 1 42.27 39.19 1.00 o 14 2 1 4.56 3.02 0.59 o 15 2 1 0.05 0.47 0.42 o 16 2 1 5.61 3.29 0.87 o 17 2 1 1.93 1.16 1.14 o -16 3 1 0.03 1.45 0.82 o -15 3 1 0.30 0.91 0.53 o -14 3 1 0.80 0.33 0.43 o -13 3 1 3.79 2.25 0.64 o -12 3 1 5.83 3.80 0.74 o -11 3 1 18.44 17.68 1.25 o -10 3 1 14.22 9.69 0.88 o -9 3 1 79.73 70.27 4.11 o -8 3 1 227.60 233.97 1.44 o -7 3 1 137.28 142.78 1.34 o -6 3 1 18.99 14.01 0.52 o -5 3 1 20.68 23.29 0.49 o -4 3 1 20.48 19.53 0.37 o -3 3 1 228.41 199.14 0.80 o -2 3 1 499.25 470.66 1.29 o -1 3 1 98.85 93.76 0.68 o 0 3 1 201.93 213.78 0.75 o 1 3 1 631.35 599.37 0.81 o 2 3 1 77.52 74.62 0.56 o 3 3 1 498.79 496.09 1.23 o 4 3 1 11.67 11.85 0.91 o 5 3 1 277.86 252.42 0.97 o 6 3 1 7.70 6.77 0.35 o 7 3 1 96.67 98.10 0.90 o 8 3 1 76.92 67.80 1.57 o 9 3 1 32.62 32.52 0.80 o 10 3 1 8.72 7.33 0.97 o 11 3 1 13.75 10.06 0.70 o 12 3 1 0.03 0.25 0.29 o 13 3 1 7.74 7.34 0.84 o 14 3 1 4.20 3.96 0.76 o 15 3 1 11.21 10.38 1.25 o 16 3 1 13.49 9.03 1.80 o -15 4 1 11.35 10.69 1.92 o -14 4 1 8.17 6.19 1.21 o -13 4 1 5.16 3.03 0.93 o -12 4 1 10.86 7.02 1.33 o -11 4 1 12.11 8.72 1.86 o -10 4 1 5.96 5.17 1.04 o -9 4 1 16.15 18.39 1.45 o -8 4 1 29.25 26.39 3.41 o -7 4 1 9.26 9.96 1.27 o -6 4 1 124.05 108.75 10.66 o -5 4 1 534.01 499.87 2.15 o -4 4 1 0.93 1.15 0.37 o -3 4 1 240.67 241.15 1.30 o -2 4 1 19.26 20.65 0.47 o -1 4 1 2.26 2.55 0.34 o 0 4 1 52.06 47.65 0.62 o 1 4 1 9.86 10.48 0.69 o 2 4 1 10.61 9.07 0.69 o 3 4 1 0.00 0.61 0.25 o 4 4 1 32.72 40.80 3.25 o 5 4 1 294.92 292.71 1.57 o 6 4 1 1.89 2.63 0.49 o 7 4 1 11.55 10.17 1.35 o 8 4 1 42.75 43.00 1.71 o 9 4 1 0.39 0.61 0.46 o 10 4 1 44.13 45.34 1.99 o 11 4 1 9.98 8.10 1.25 o 12 4 1 22.93 24.74 2.28 o 13 4 1 6.67 7.07 2.42 o 14 4 1 0.51 0.70 1.11 o -13 5 1 0.28 0.54 0.91 o -12 5 1 9.82 12.39 5.80 o -11 5 1 40.99 54.11 6.03 o -10 5 1 0.01 0.46 0.64 o -9 5 1 0.02 0.38 0.53 o -8 5 1 115.04 122.68 2.50 o -7 5 1 5.79 4.62 1.29 o -6 5 1 12.43 9.14 1.21 o -5 5 1 3.48 1.92 0.59 o -4 5 1 0.04 -0.01 0.35 o -3 5 1 26.54 24.99 2.56 o -2 5 1 15.37 19.09 1.65 o -1 5 1 0.12 0.47 0.33 o 0 5 1 43.64 49.02 2.39 o 1 5 1 24.64 26.80 2.60 o 2 5 1 192.80 208.16 1.63 o 3 5 1 21.93 15.27 0.71 o 4 5 1 0.75 0.48 0.39 o 5 5 1 48.76 53.49 1.29 o 6 5 1 1.02 0.84 0.53 o 7 5 1 16.99 15.59 1.24 o 8 5 1 0.14 0.82 0.59 o 9 5 1 66.61 73.11 3.18 o 10 5 1 3.68 3.16 1.10 o 11 5 1 0.12 0.45 0.74 o 12 5 1 3.11 2.11 2.01 o -9 6 1 3.86 6.99 2.69 o -8 6 1 39.11 42.30 4.51 o -7 6 1 25.16 28.09 2.18 o -6 6 1 0.23 0.75 0.73 o -5 6 1 23.27 26.07 1.84 o -4 6 1 2.49 1.24 0.79 o -3 6 1 25.03 23.47 2.09 o -2 6 1 0.30 0.33 0.41 o -1 6 1 17.51 20.15 2.33 o 0 6 1 26.20 28.34 5.70 o 1 6 1 0.00 0.46 0.64 o 2 6 1 9.26 5.51 2.95 o 3 6 1 1.42 0.78 0.57 o 4 6 1 0.59 1.23 0.79 o 5 6 1 0.96 0.52 0.78 o 6 6 1 11.64 14.97 1.66 o 7 6 1 1.00 0.35 0.91 o -18 0 2 3.24 1.60 1.21 o -17 0 2 24.28 20.31 2.55 o -16 0 2 2.03 0.46 0.51 o -15 0 2 68.24 65.27 3.56 o -14 0 2 6.19 3.54 1.05 o -13 0 2 74.28 66.22 1.95 o -12 0 2 196.64 206.32 2.15 o -11 0 2 1.30 0.48 0.37 o -10 0 2 223.61 204.37 1.48 o -9 0 2 486.32 511.27 2.29 o -8 0 2 3380.50 3377.17 3.31 o -7 0 2 2479.62 2282.98 3.11 o -6 0 2 42.11 43.80 0.69 o -5 0 2 1699.77 1826.59 4.05 o -4 0 2 2.39 4.87 0.30 o -3 0 2 1096.37 1002.34 1.97 o -2 0 2 2478.04 2288.19 3.22 o -1 0 2 6825.31 6491.10 14.96 o 0 0 2 181.87 194.56 1.32 o 1 0 2 1589.15 1751.43 2.35 o 2 0 2 9144.17 9804.18 18.55 o 3 0 2 5126.75 5012.59 10.00 o 4 0 2 43.83 44.33 0.56 o 5 0 2 3278.06 3573.03 4.71 o 6 0 2 406.62 357.25 1.43 o 7 0 2 118.73 104.05 1.20 o 8 0 2 150.00 158.21 1.10 o 9 0 2 289.77 291.68 2.83 o 10 0 2 97.04 97.11 1.29 o 11 0 2 13.01 9.94 0.88 o 12 0 2 94.24 110.03 1.88 o 13 0 2 23.44 24.40 1.66 o 14 0 2 186.64 203.44 2.46 o 15 0 2 139.41 146.92 3.21 o 16 0 2 34.04 35.74 2.20 o 17 0 2 28.55 25.62 1.99 o -18 1 2 1.25 1.54 1.14 o -17 1 2 19.13 23.17 2.36 o -16 1 2 103.61 119.52 3.13 o -15 1 2 29.21 32.23 3.00 o -14 1 2 154.83 169.56 1.49 o -13 1 2 110.77 120.57 1.45 o -12 1 2 45.78 37.43 2.73 o -11 1 2 371.31 400.44 1.81 o -10 1 2 305.78 308.74 1.51 o -9 1 2 132.55 132.09 0.85 o -8 1 2 422.73 425.17 1.29 o -7 1 2 351.18 362.01 1.22 o -6 1 2 933.94 880.51 1.55 o -5 1 2 704.71 687.26 1.26 o -4 1 2 657.02 592.69 1.08 o -3 1 2 3664.29 3439.92 2.04 o -2 1 2 690.81 734.21 1.08 o -1 1 2 1268.48 1173.81 1.22 o 0 1 2 3821.06 3854.64 2.37 o 1 1 2 96.78 94.00 2.62 o 2 1 2 18568.47 18107.45 10.27 o 3 1 2 771.90 750.90 1.63 o 4 1 2 2483.54 2485.62 2.47 o 5 1 2 136.80 126.39 0.67 o 6 1 2 64.85 54.71 0.50 o 7 1 2 10.54 12.70 0.36 o 8 1 2 228.76 225.38 1.00 o 9 1 2 41.88 37.86 0.59 o 10 1 2 195.86 195.06 1.34 o 11 1 2 131.61 139.69 1.29 o 12 1 2 510.00 511.97 2.41 o 13 1 2 274.54 278.90 2.03 o 14 1 2 26.45 20.96 1.05 o 15 1 2 25.31 28.68 1.10 o 16 1 2 0.57 1.07 0.51 o 17 1 2 0.17 0.20 0.73 o -17 2 2 0.26 0.51 0.53 o -16 2 2 18.05 15.17 0.97 o -15 2 2 0.01 0.52 0.43 o -14 2 2 1.68 1.21 0.41 o -13 2 2 56.75 57.80 2.52 o -12 2 2 50.36 48.25 2.09 o -11 2 2 119.72 115.45 6.19 o -10 2 2 20.66 24.27 1.24 o -9 2 2 551.74 534.75 1.62 o -8 2 2 1098.39 1136.78 2.16 o -7 2 2 5.94 6.87 0.31 o -6 2 2 1357.16 1319.84 1.81 o -5 2 2 1638.86 1571.70 1.95 o -4 2 2 37.27 31.22 0.34 o -3 2 2 141.08 130.84 0.46 o -2 2 2 61.05 54.90 0.34 o -1 2 2 122.38 109.44 0.45 o 0 2 2 386.10 370.50 0.86 o 1 2 2 801.89 787.31 1.06 o 2 2 2 810.51 777.35 1.13 o 3 2 2 682.98 609.45 1.02 o 4 2 2 981.17 1008.78 1.40 o 5 2 2 2686.91 2571.43 2.25 o 6 2 2 6.39 6.26 0.34 o 7 2 2 180.47 188.19 0.95 o 8 2 2 164.87 161.90 0.98 o 9 2 2 24.99 20.58 0.53 o 10 2 2 332.59 351.21 1.50 o 11 2 2 14.92 13.11 1.30 o 12 2 2 4.18 3.78 0.54 o 13 2 2 21.55 19.73 1.66 o 14 2 2 18.65 15.19 0.97 o 15 2 2 35.51 31.97 1.36 o 16 2 2 6.13 6.65 1.37 o 17 2 2 3.43 6.53 2.29 o -16 3 2 61.80 66.95 1.89 o -15 3 2 125.09 126.73 1.99 o -14 3 2 27.08 25.27 1.53 o -13 3 2 67.02 79.33 3.95 o -12 3 2 22.26 19.08 1.61 o -11 3 2 32.43 29.27 1.22 o -10 3 2 148.74 157.53 1.48 o -9 3 2 251.25 270.21 1.75 o -8 3 2 95.14 90.41 1.00 o -7 3 2 37.99 40.66 0.85 o -6 3 2 572.91 566.19 1.78 o -5 3 2 825.77 798.93 2.14 o -4 3 2 148.30 137.86 0.75 o -3 3 2 252.28 239.88 1.01 o -2 3 2 630.28 572.69 1.24 o -1 3 2 282.69 256.79 1.01 o 0 3 2 445.92 418.52 1.18 o 1 3 2 661.90 624.07 1.42 o 2 3 2 23.18 22.05 0.41 o 3 3 2 67.37 55.72 2.79 o 4 3 2 73.90 71.39 5.09 o 5 3 2 34.03 30.38 1.27 o 6 3 2 85.63 81.04 3.71 o 7 3 2 29.42 25.40 0.58 o 8 3 2 277.74 296.23 1.48 o 9 3 2 5.88 5.85 0.52 o 10 3 2 115.29 114.02 1.07 o 11 3 2 67.73 78.02 3.82 o 12 3 2 19.41 21.59 1.82 o 13 3 2 54.32 61.40 1.66 o 14 3 2 27.20 26.35 2.29 o 15 3 2 1.79 0.77 0.74 o -15 4 2 10.87 11.30 2.01 o -14 4 2 0.99 1.21 0.91 o -13 4 2 30.33 35.33 2.09 o -12 4 2 29.43 26.21 2.03 o -11 4 2 43.05 47.84 2.21 o -10 4 2 4.93 6.05 1.01 o -9 4 2 47.53 48.66 2.51 o -8 4 2 105.85 101.42 1.96 o -7 4 2 0.08 0.39 0.42 o -6 4 2 834.03 851.48 3.92 o -5 4 2 162.06 153.66 1.29 o -4 4 2 1.62 0.60 0.32 o -3 4 2 7.55 5.80 0.95 o -2 4 2 3.25 3.26 0.43 o -1 4 2 74.25 71.38 4.38 o 0 4 2 15.98 14.30 0.60 o 1 4 2 20.34 15.76 1.40 o 2 4 2 59.13 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