#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236239.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_2236239_Fobs loop_ _publ_author_name 'Tiritiris, Ioannis' _publ_section_title ; Piperidine-1-carboximidamide ; _journal_coeditor_code GO2073 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3253 _journal_volume 68 _journal_year 2012 _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 91.887 _cell_angle_gamma 90.000 _cell_length_a 12.2193 _cell_length_b 5.5784 _cell_length_c 10.4885 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8042 _[local]_cod_data_source_file go2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TIR29 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.10 _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 1137.01 1240.19 57.32 o 2 0 0 1214.67 1310.96 56.66 o 3 0 0 68.00 74.64 5.41 o 4 0 0 2643.44 3047.60 131.19 o 5 0 0 13.93 15.11 1.78 o 6 0 0 620.34 642.70 28.59 o 7 0 0 1463.90 1357.74 66.48 o 8 0 0 0.02 1.27 3.24 o 9 0 0 208.88 217.92 14.73 o 10 0 0 36.13 42.79 6.06 o 11 0 0 29.02 27.35 5.92 o 12 0 0 212.79 257.68 17.56 o 13 0 0 2.74 4.58 3.74 o 14 0 0 5.48 9.45 3.67 o 15 0 0 13.55 13.89 4.30 o 1 1 0 451.56 441.48 20.80 o 2 1 0 2775.86 3037.94 130.61 o 3 1 0 3572.37 3802.40 128.30 o 4 1 0 1985.91 2166.42 55.04 o 5 1 0 29.83 31.53 3.66 o 6 1 0 186.92 190.17 7.69 o 7 1 0 184.09 179.22 13.40 o 8 1 0 240.93 242.08 10.99 o 9 1 0 32.13 29.63 2.87 o 10 1 0 134.88 144.99 9.08 o 11 1 0 0.01 -2.45 2.45 o 12 1 0 82.33 95.66 5.39 o 13 1 0 10.07 8.04 2.32 o 14 1 0 12.70 10.08 3.10 o 15 1 0 1.76 7.19 2.61 o 0 2 0 899.41 827.83 44.28 o 1 2 0 1272.59 1311.90 61.13 o 2 2 0 1074.25 1132.75 42.11 o 3 2 0 13.98 12.99 1.25 o 4 2 0 118.66 108.02 4.22 o 5 2 0 1150.63 1093.49 47.52 o 6 2 0 475.67 459.96 25.38 o 7 2 0 1.93 2.65 1.58 o 8 2 0 3.24 1.05 1.63 o 9 2 0 29.92 26.99 3.90 o 10 2 0 100.03 108.34 4.77 o 11 2 0 18.91 18.57 4.30 o 12 2 0 75.96 85.07 5.63 o 13 2 0 4.82 3.53 2.04 o 14 2 0 18.61 17.84 4.16 o 1 3 0 122.74 111.88 5.80 o 2 3 0 37.42 32.82 2.65 o 3 3 0 83.10 84.95 2.58 o 4 3 0 10.95 11.82 1.34 o 5 3 0 66.71 67.76 1.94 o 6 3 0 9.83 10.49 1.13 o 7 3 0 75.19 73.96 2.82 o 8 3 0 23.40 25.62 2.06 o 9 3 0 64.02 67.35 3.21 o 10 3 0 119.41 129.31 5.72 o 11 3 0 2.87 -0.50 2.19 o 12 3 0 52.62 58.94 4.26 o 13 3 0 2.89 7.83 4.58 o 0 4 0 168.74 161.26 4.85 o 1 4 0 29.51 32.92 1.81 o 2 4 0 1.88 2.99 0.91 o 3 4 0 25.41 26.17 1.23 o 4 4 0 9.42 10.90 1.16 o 5 4 0 18.28 17.30 1.08 o 6 4 0 0.14 0.35 0.99 o 7 4 0 18.47 14.21 1.50 o 8 4 0 0.17 -0.83 1.19 o 9 4 0 11.84 10.08 2.40 o 10 4 0 14.26 18.75 6.52 o 11 4 0 0.72 0.56 2.04 o 12 4 0 46.18 41.17 3.17 o 1 5 0 31.87 34.51 1.85 o 2 5 0 200.00 198.12 5.84 o 3 5 0 2.30 2.05 1.34 o 4 5 0 4.88 3.68 0.69 o 5 5 0 0.85 2.01 0.96 o 6 5 0 3.03 3.58 0.92 o 7 5 0 0.00 -0.84 0.98 o 8 5 0 11.14 10.24 1.37 o 9 5 0 2.84 2.60 1.04 o 10 5 0 30.08 24.68 2.89 o 0 6 0 62.93 55.41 6.49 o 1 6 0 0.02 -1.60 2.22 o 2 6 0 38.11 38.78 3.45 o 3 6 0 21.13 19.32 1.61 o 4 6 0 109.26 101.97 4.21 o 5 6 0 14.90 16.08 2.12 o 6 6 0 16.23 16.07 2.40 o 7 6 0 13.98 13.68 2.61 o -15 1 1 11.83 8.67 3.53 o -14 1 1 11.45 5.99 3.74 o -13 1 1 25.07 26.10 2.55 o -12 1 1 6.86 4.33 2.50 o -11 1 1 18.66 17.17 3.28 o -10 1 1 113.05 119.07 6.24 o -9 1 1 24.25 30.12 3.24 o -8 1 1 66.29 68.04 6.64 o -7 1 1 74.65 65.99 7.61 o -6 1 1 321.17 346.49 13.03 o -5 1 1 1794.44 1931.97 68.26 o -4 1 1 1317.84 1360.78 60.55 o -3 1 1 27.15 24.94 1.70 o -2 1 1 14.66 15.58 1.47 o -1 1 1 7938.03 6763.27 213.39 o 0 1 1 964.07 946.16 21.27 o 1 1 1 2356.43 2307.39 140.30 o 2 1 1 2378.74 2343.08 98.21 o 3 1 1 207.08 208.35 7.82 o 4 1 1 495.24 455.22 14.34 o 5 1 1 22.90 26.97 2.20 o 6 1 1 223.17 222.87 8.94 o 7 1 1 68.09 65.21 6.06 o 8 1 1 44.88 44.18 2.98 o 9 1 1 23.70 22.29 2.53 o 10 1 1 4.13 3.59 2.53 o 11 1 1 34.80 34.28 3.52 o 12 1 1 1.16 1.11 2.21 o 13 1 1 20.86 22.94 2.72 o 14 1 1 29.35 29.19 5.99 o -14 2 1 14.00 7.05 3.60 o -13 2 1 59.56 76.35 7.12 o -12 2 1 5.84 4.20 2.57 o -11 2 1 21.15 23.17 3.66 o -10 2 1 48.03 55.39 3.75 o -9 2 1 2.54 2.33 2.14 o -8 2 1 16.51 15.28 1.84 o -7 2 1 281.01 259.64 6.59 o -6 2 1 662.01 623.88 24.32 o -5 2 1 220.47 209.75 9.78 o -4 2 1 45.74 44.65 2.54 o -3 2 1 119.96 126.09 5.61 o -2 2 1 258.21 265.60 10.57 o -1 2 1 12.17 16.83 1.76 o 0 2 1 1070.79 1000.92 46.81 o 1 2 1 166.29 155.53 11.49 o 2 2 1 268.19 277.07 17.48 o 3 2 1 92.87 98.40 4.14 o 4 2 1 26.33 34.26 4.09 o 5 2 1 80.85 73.25 6.70 o 6 2 1 28.70 33.56 3.74 o 7 2 1 0.02 -0.25 1.62 o 8 2 1 18.73 16.58 2.24 o 9 2 1 224.75 241.13 12.28 o 10 2 1 42.11 39.96 3.35 o 11 2 1 47.09 45.18 6.43 o 12 2 1 33.13 39.16 3.79 o 13 2 1 1.97 3.67 2.14 o 14 2 1 0.80 6.84 3.60 o -13 3 1 38.13 35.89 4.30 o -12 3 1 7.95 6.81 2.19 o -11 3 1 90.47 103.27 5.91 o -10 3 1 49.10 56.75 6.03 o -9 3 1 22.97 22.68 2.27 o -8 3 1 1.45 1.05 1.59 o -7 3 1 66.61 71.49 2.59 o -6 3 1 84.87 80.87 2.55 o -5 3 1 37.98 40.73 1.90 o -4 3 1 0.33 -0.15 0.93 o -3 3 1 219.61 211.71 5.17 o -2 3 1 104.05 96.61 3.92 o -1 3 1 111.40 100.69 5.41 o 0 3 1 371.96 378.77 12.51 o 1 3 1 386.76 389.31 12.86 o 2 3 1 23.43 29.50 2.93 o 3 3 1 0.23 0.14 1.14 o 4 3 1 2.83 2.25 0.81 o 5 3 1 1.03 0.44 0.71 o 6 3 1 32.53 33.94 1.65 o 7 3 1 1.91 2.03 1.17 o 8 3 1 7.45 7.05 1.61 o 9 3 1 28.13 26.52 2.71 o 10 3 1 45.72 38.83 2.54 o 11 3 1 46.17 49.14 6.51 o 12 3 1 37.58 36.60 4.72 o 13 3 1 129.93 119.64 6.42 o -12 4 1 7.30 7.26 3.67 o -11 4 1 39.14 45.05 4.37 o -10 4 1 28.55 29.37 3.71 o -9 4 1 9.92 5.19 1.74 o -8 4 1 37.65 40.50 2.13 o -7 4 1 0.25 -0.42 1.08 o -6 4 1 65.20 69.63 2.65 o -5 4 1 38.75 38.25 1.62 o -4 4 1 24.06 24.55 1.31 o -3 4 1 43.91 43.73 1.93 o -2 4 1 20.37 21.78 1.24 o -1 4 1 190.16 191.26 4.22 o 0 4 1 42.12 51.32 3.35 o 1 4 1 0.32 -0.22 0.82 o 2 4 1 16.31 16.98 1.00 o 3 4 1 3.85 3.64 1.08 o 4 4 1 4.34 3.67 0.81 o 5 4 1 38.52 36.43 1.46 o 6 4 1 0.64 -0.12 0.97 o 7 4 1 69.79 69.92 2.90 o 8 4 1 0.14 1.01 1.32 o 9 4 1 119.23 114.32 4.57 o 10 4 1 0.16 -0.14 2.26 o 11 4 1 140.99 133.67 7.83 o 12 4 1 10.19 7.26 3.74 o -10 5 1 7.12 6.98 2.12 o -9 5 1 0.41 0.52 1.03 o -8 5 1 2.66 1.92 1.13 o -7 5 1 1.26 2.96 0.99 o -6 5 1 0.08 -0.69 0.89 o -5 5 1 2.81 4.33 1.03 o -4 5 1 10.28 10.66 1.41 o -3 5 1 99.53 111.35 4.13 o -2 5 1 126.17 133.82 4.10 o -1 5 1 41.26 43.15 2.15 o 0 5 1 68.03 71.58 2.84 o 1 5 1 88.65 81.71 3.03 o 2 5 1 9.90 8.91 0.85 o 3 5 1 25.50 27.40 1.27 o 4 5 1 18.27 18.21 1.14 o 5 5 1 53.00 49.65 2.55 o 6 5 1 205.50 198.12 5.41 o 7 5 1 0.39 -0.17 1.05 o 8 5 1 7.59 7.39 1.18 o 9 5 1 13.41 13.97 1.34 o 10 5 1 0.39 0.35 2.19 o -7 6 1 2.60 7.12 2.40 o -6 6 1 6.73 6.84 2.47 o -5 6 1 1.15 1.40 1.23 o -4 6 1 36.82 34.05 6.42 o -3 6 1 41.69 41.55 2.54 o -2 6 1 0.17 0.12 1.12 o -1 6 1 180.97 184.40 13.50 o 0 6 1 29.79 34.55 2.96 o 1 6 1 22.19 17.33 3.38 o 2 6 1 93.31 88.48 4.58 o 3 6 1 249.28 238.00 7.99 o 4 6 1 11.80 11.46 1.95 o 5 6 1 8.71 8.86 0.99 o 6 6 1 2.84 6.98 1.76 o 7 6 1 0.84 0.92 1.55 o -15 0 2 0.00 0.71 2.47 o -14 0 2 0.12 -0.71 3.31 o -13 0 2 8.24 7.33 4.44 o -12 0 2 88.23 93.06 9.94 o -11 0 2 2.18 0.56 5.01 o -10 0 2 54.13 57.88 7.33 o -9 0 2 40.61 33.14 5.36 o -8 0 2 47.03 39.27 5.22 o -7 0 2 328.19 283.00 16.00 o -6 0 2 9.16 11.99 2.17 o -5 0 2 4.00 4.80 1.66 o -4 0 2 1641.42 1822.15 105.19 o -3 0 2 4.79 2.15 1.15 o -2 0 2 139.25 139.66 9.38 o -1 0 2 3056.60 2885.44 175.55 o 0 0 2 3929.21 3310.92 201.35 o 1 0 2 576.69 571.00 29.40 o 2 0 2 53.25 48.93 2.39 o 3 0 2 1717.64 1572.83 96.52 o 4 0 2 0.51 0.14 2.26 o 5 0 2 45.01 43.94 3.91 o 6 0 2 22.21 27.27 3.67 o 7 0 2 210.48 172.24 11.63 o 8 0 2 309.57 282.57 16.85 o 9 0 2 5.46 4.76 2.54 o 10 0 2 208.92 227.20 11.70 o 11 0 2 40.34 40.40 5.92 o 12 0 2 23.53 22.07 4.86 o 13 0 2 108.59 118.65 9.80 o 14 0 2 8.44 6.27 4.02 o -14 1 2 5.16 6.63 4.44 o -13 1 2 40.12 42.55 3.35 o -12 1 2 52.44 53.34 4.04 o -11 1 2 5.42 8.20 3.17 o -10 1 2 16.18 15.96 3.01 o -9 1 2 73.55 83.00 5.27 o -8 1 2 66.69 64.26 3.84 o -7 1 2 0.01 0.26 2.09 o -6 1 2 525.38 537.74 20.71 o -5 1 2 13.02 13.28 1.50 o -4 1 2 874.85 894.96 26.22 o -3 1 2 468.78 423.40 27.77 o -2 1 2 1770.01 1625.54 59.57 o -1 1 2 133.47 129.60 3.39 o 0 1 2 437.83 427.86 7.74 o 1 1 2 20.74 21.86 0.92 o 2 1 2 205.91 220.20 8.21 o 3 1 2 171.66 169.83 6.69 o 4 1 2 3.67 4.59 1.47 o 5 1 2 16.41 13.10 1.94 o 6 1 2 39.69 34.02 3.44 o 7 1 2 77.41 86.15 6.98 o 8 1 2 75.85 76.00 15.69 o 9 1 2 54.89 61.95 4.12 o 10 1 2 8.43 8.61 3.80 o 11 1 2 20.18 21.58 2.90 o 12 1 2 1.21 -0.11 2.26 o 13 1 2 5.34 6.47 2.15 o 14 1 2 5.30 6.98 3.60 o -14 2 2 13.50 14.24 4.09 o -13 2 2 5.38 2.75 3.24 o -12 2 2 4.92 2.63 2.64 o -11 2 2 59.79 62.28 10.08 o -10 2 2 114.68 117.46 5.70 o -9 2 2 147.81 152.81 6.45 o -8 2 2 58.87 52.35 2.77 o -7 2 2 14.96 14.06 1.49 o -6 2 2 973.96 853.80 43.57 o -5 2 2 584.38 532.08 29.61 o -4 2 2 71.67 75.16 4.60 o -3 2 2 42.54 50.35 3.32 o -2 2 2 101.66 117.90 5.47 o -1 2 2 2.03 1.57 1.23 o 0 2 2 57.07 51.40 2.97 o 1 2 2 1553.88 1487.00 76.78 o 2 2 2 210.84 186.24 8.84 o 3 2 2 9.64 8.30 1.74 o 4 2 2 48.13 44.98 3.78 o 5 2 2 16.17 15.23 3.67 o 6 2 2 66.38 67.05 6.27 o 7 2 2 57.00 58.86 3.90 o 8 2 2 196.98 208.02 10.76 o 9 2 2 7.42 10.04 2.62 o 10 2 2 111.73 115.30 6.70 o 11 2 2 26.26 25.02 2.82 o 12 2 2 35.14 38.03 3.51 o 13 2 2 36.68 40.82 4.94 o 14 2 2 31.80 30.25 5.08 o -13 3 2 14.90 15.23 3.17 o -12 3 2 31.05 31.33 3.53 o -11 3 2 130.45 150.56 11.99 o -10 3 2 9.25 5.94 2.58 o -9 3 2 2.97 0.47 1.81 o -8 3 2 278.04 273.85 7.79 o -7 3 2 780.93 784.17 17.60 o -6 3 2 11.21 10.40 1.17 o -5 3 2 62.31 58.65 1.87 o -4 3 2 1.97 0.18 1.96 o -3 3 2 329.69 300.86 8.19 o -2 3 2 10.79 12.28 1.08 o -1 3 2 1187.39 1118.45 25.41 o 0 3 2 683.50 687.19 18.22 o 1 3 2 142.21 146.00 4.73 o 2 3 2 14.59 17.15 1.75 o 3 3 2 156.73 159.66 5.64 o 4 3 2 229.68 225.10 4.49 o 5 3 2 52.09 45.01 1.56 o 6 3 2 2.93 2.63 1.07 o 7 3 2 45.78 41.66 1.98 o 8 3 2 32.17 38.92 2.90 o 9 3 2 20.73 23.30 2.47 o 10 3 2 68.53 67.03 3.88 o 11 3 2 84.33 93.55 10.33 o 12 3 2 24.18 19.81 3.74 o 13 3 2 9.58 6.70 3.31 o -12 4 2 2.16 7.05 4.23 o -11 4 2 98.62 113.44 7.12 o -10 4 2 78.77 80.17 6.55 o -9 4 2 20.31 16.46 2.03 o -8 4 2 25.43 25.01 1.40 o -7 4 2 21.59 23.43 1.26 o -6 4 2 32.16 32.27 1.65 o -5 4 2 148.64 140.72 3.42 o -4 4 2 1238.86 1180.20 21.79 o -3 4 2 313.30 298.34 6.89 o -2 4 2 67.32 70.99 2.30 o -1 4 2 138.31 145.57 3.50 o 0 4 2 96.52 89.39 2.48 o 1 4 2 5.43 4.90 0.75 o 2 4 2 118.77 120.30 3.03 o 3 4 2 262.53 253.14 5.44 o 4 4 2 0.70 -0.12 0.83 o 5 4 2 94.05 108.69 3.15 o 6 4 2 0.86 -0.97 0.97 o 7 4 2 6.66 7.96 1.34 o 8 4 2 130.21 123.43 4.11 o 9 4 2 85.74 82.79 4.00 o 10 4 2 10.63 11.42 2.61 o 11 4 2 25.72 25.24 3.10 o 12 4 2 23.39 28.20 3.24 o -10 5 2 9.61 6.27 2.12 o -9 5 2 23.25 19.67 2.61 o -8 5 2 43.15 42.35 2.27 o -7 5 2 18.77 18.42 1.88 o -6 5 2 278.34 284.83 7.81 o -5 5 2 0.38 -0.97 0.97 o -4 5 2 0.01 -0.01 1.18 o -3 5 2 0.20 -0.14 1.10 o -2 5 2 668.28 668.39 15.26 o -1 5 2 59.12 56.71 2.56 o 0 5 2 3.71 3.21 1.14 o 1 5 2 4.65 6.90 0.82 o 2 5 2 88.41 90.28 2.48 o 3 5 2 3.12 4.24 0.92 o 4 5 2 1.99 1.14 0.84 o 5 5 2 31.26 32.11 2.29 o 6 5 2 174.94 162.13 4.13 o 7 5 2 0.06 -0.68 0.97 o 8 5 2 2.73 3.64 1.08 o 9 5 2 2.25 2.19 1.62 o 10 5 2 68.21 67.75 3.81 o -7 6 2 6.12 7.97 3.24 o -6 6 2 94.78 88.34 5.36 o -5 6 2 70.06 72.48 5.01 o -4 6 2 0.66 2.96 1.45 o -3 6 2 6.41 5.19 1.40 o -2 6 2 64.52 67.39 3.27 o -1 6 2 0.76 1.01 1.16 o 0 6 2 44.49 48.10 2.86 o 1 6 2 35.62 40.05 3.03 o 2 6 2 63.90 59.64 3.60 o 3 6 2 28.23 25.89 5.04 o 4 6 2 1.41 0.15 0.75 o 5 6 2 11.64 10.74 0.83 o 6 6 2 62.07 53.30 2.75 o 7 6 2 0.82 0.49 2.54 o -14 1 3 1.60 7.19 3.88 o -13 1 3 25.82 30.30 3.99 o -12 1 3 5.90 4.09 2.59 o -11 1 3 1.99 2.48 2.62 o -10 1 3 17.64 18.30 2.99 o -9 1 3 2.84 3.25 2.10 o -8 1 3 21.34 19.08 2.06 o -7 1 3 139.03 116.26 5.46 o -6 1 3 49.09 47.94 6.49 o -5 1 3 158.12 177.78 6.52 o -4 1 3 61.72 60.02 2.78 o -3 1 3 1621.41 1677.50 45.11 o -2 1 3 11.55 13.94 1.19 o -1 1 3 1.00 0.55 0.66 o 0 1 3 19.67 20.95 1.20 o 1 1 3 20.17 22.18 1.23 o 2 1 3 1252.74 1218.56 39.16 o 3 1 3 29.41 34.33 3.19 o 4 1 3 94.93 104.94 6.20 o 5 1 3 220.44 214.19 9.12 o 6 1 3 8.55 7.26 4.09 o 7 1 3 359.23 390.79 22.14 o 8 1 3 60.26 61.83 6.49 o 9 1 3 989.36 1071.70 40.85 o 10 1 3 80.14 86.96 8.48 o 11 1 3 63.56 63.00 7.89 o 12 1 3 2.50 3.14 2.19 o 13 1 3 3.62 3.07 1.95 o 14 1 3 32.06 30.88 5.01 o -14 2 3 16.46 15.51 2.96 o -13 2 3 1.05 -1.20 2.82 o -12 2 3 15.46 28.91 5.01 o -11 2 3 19.79 21.45 3.61 o -10 2 3 46.00 48.15 4.49 o -9 2 3 4.73 4.63 1.94 o -8 2 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