#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010778.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_2010778_Fobs loop_ _publ_author_name 'Giantsidis, John' 'Turnbull, Mark M.' _publ_section_title ; 6-Aminonicotinic acid hydrochloride ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 334 _journal_page_last 335 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.398 _cell_angle_beta 90.799 _cell_angle_gamma 112.515 _cell_length_a 6.8440 _cell_length_b 6.9077 _cell_length_c 9.0609 _exptl_crystal_F_000 180.00 _reflns_d_resolution_high 0.7992 _[local]_cod_data_source_file ta1270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jgsna in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.87 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 9.31 7.33 0.58 o 2 0 0 545.72 520.85 9.30 o 3 0 0 14.91 12.90 0.52 o 4 0 0 78.82 90.88 1.90 o 5 0 0 9.60 9.82 0.88 o 6 0 0 60.18 59.76 2.01 o 7 0 0 60.42 62.46 3.30 o -8 1 0 0.94 1.74 1.12 o -7 1 0 0.00 0.44 1.06 o -6 1 0 1.15 1.06 0.70 o -5 1 0 35.10 28.69 1.27 o -4 1 0 190.28 178.78 3.35 o -3 1 0 407.41 409.86 6.45 o -2 1 0 527.81 548.86 8.51 o -1 1 0 1442.18 1381.41 22.86 o 0 1 0 17.71 36.58 0.87 o 1 1 0 3536.27 3261.00 53.44 o 2 1 0 148.55 162.82 2.78 o 3 1 0 157.75 161.10 2.50 o 4 1 0 154.10 156.39 4.16 o 5 1 0 36.57 36.23 1.46 o 6 1 0 23.83 23.42 1.87 o 7 1 0 14.92 17.69 1.74 o -8 2 0 85.86 83.02 4.05 o -7 2 0 111.62 99.56 2.92 o -6 2 0 116.67 113.67 3.23 o -5 2 0 48.46 47.71 1.70 o -4 2 0 4.99 11.64 0.64 o -3 2 0 17.72 20.15 0.68 o -2 2 0 307.40 312.42 4.81 o -1 2 0 63.64 73.77 1.32 o 0 2 0 13657.74 12397.79 413.46 o 1 2 0 5.69 4.23 0.47 o 2 2 0 218.57 195.38 3.29 o 3 2 0 36.44 34.94 1.03 o 4 2 0 131.34 132.23 4.92 o 5 2 0 3.51 5.08 0.88 o 6 2 0 10.39 12.33 1.62 o -8 3 0 17.98 21.49 1.81 o -7 3 0 26.71 26.45 1.29 o -6 3 0 25.48 26.92 1.29 o -5 3 0 4.13 2.83 0.54 o -4 3 0 114.91 114.78 2.34 o -3 3 0 339.44 345.69 5.31 o -2 3 0 363.93 367.70 5.22 o -1 3 0 13.44 18.39 0.62 o 0 3 0 59.30 50.62 1.13 o 1 3 0 1849.70 1823.20 26.21 o 2 3 0 5.51 9.14 0.65 o 3 3 0 20.68 20.80 1.18 o 4 3 0 68.83 70.13 2.30 o 5 3 0 11.18 13.63 1.11 o 6 3 0 18.74 18.62 1.99 o -8 4 0 41.71 44.06 2.65 o -7 4 0 74.47 67.93 2.26 o -6 4 0 99.13 97.87 2.92 o -5 4 0 50.49 51.83 2.06 o -4 4 0 9.42 6.66 0.61 o -3 4 0 120.27 127.19 2.23 o -2 4 0 14.83 14.84 0.60 o -1 4 0 70.77 77.08 1.53 o 0 4 0 2241.24 2103.20 30.20 o 1 4 0 1.21 1.43 0.59 o 2 4 0 42.64 44.60 1.26 o 3 4 0 21.22 23.95 1.31 o 4 4 0 94.32 97.20 4.64 o 5 4 0 18.26 22.32 1.36 o -8 5 0 37.57 42.12 2.49 o -7 5 0 62.81 63.73 2.21 o -6 5 0 67.70 70.74 1.95 o -5 5 0 6.88 9.51 0.70 o -4 5 0 26.62 28.15 0.98 o -3 5 0 129.04 123.72 2.22 o -2 5 0 82.65 82.40 2.79 o -1 5 0 25.69 22.12 0.78 o 0 5 0 38.69 33.92 1.10 o 1 5 0 711.11 660.97 11.29 o 2 5 0 1.03 1.25 0.74 o 3 5 0 0.03 0.76 0.96 o 4 5 0 15.30 17.39 1.27 o -7 6 0 12.35 11.74 1.74 o -6 6 0 37.68 39.70 1.23 o -5 6 0 22.79 23.84 1.09 o -4 6 0 15.24 13.54 0.88 o -3 6 0 138.47 131.20 2.56 o -2 6 0 12.11 10.86 0.71 o -1 6 0 62.96 54.80 1.64 o 0 6 0 319.83 278.05 5.72 o 1 6 0 2.44 2.68 0.67 o 2 6 0 1.16 3.47 1.03 o 3 6 0 5.68 7.82 1.12 o -7 7 0 50.36 52.06 2.68 o -6 7 0 51.79 55.85 1.74 o -5 7 0 22.27 24.29 1.15 o -4 7 0 0.34 0.99 0.68 o -3 7 0 25.20 23.36 1.04 o -2 7 0 3.36 3.25 0.77 o -1 7 0 9.75 10.88 0.89 o 0 7 0 8.49 8.52 0.86 o 1 7 0 250.06 214.89 5.73 o -5 8 0 3.35 3.83 0.89 o -4 8 0 4.74 5.17 0.79 o -3 8 0 67.46 63.87 2.42 o 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34.67 32.37 1.48 o 8 -5 1 2.36 1.87 1.06 o -5 -4 1 11.56 11.60 1.17 o -4 -4 1 0.01 1.36 1.40 o -3 -4 1 28.54 30.20 2.58 o -2 -4 1 104.28 96.24 2.08 o -1 -4 1 3.76 5.05 0.61 o 0 -4 1 245.26 224.97 3.63 o 1 -4 1 103.41 105.40 2.23 o 2 -4 1 561.45 541.22 8.09 o 3 -4 1 358.83 394.68 6.02 o 4 -4 1 0.29 1.86 0.53 o 5 -4 1 24.05 25.05 1.06 o 6 -4 1 117.97 110.19 3.19 o 7 -4 1 20.83 22.65 1.22 o 8 -4 1 32.44 32.77 2.46 o -6 -3 1 0.14 1.90 1.00 o -5 -3 1 44.96 47.01 1.85 o -4 -3 1 161.00 168.12 4.52 o -3 -3 1 233.16 241.06 4.42 o -2 -3 1 338.70 328.55 5.82 o -1 -3 1 379.60 379.26 7.06 o 0 -3 1 65.78 76.31 1.38 o 1 -3 1 44.62 44.99 0.96 o 2 -3 1 0.03 0.21 0.48 o 3 -3 1 6.45 3.90 0.49 o 4 -3 1 1275.75 1332.60 22.13 o 5 -3 1 137.11 129.27 3.55 o 6 -3 1 206.71 191.55 5.11 o 7 -3 1 119.69 101.10 2.95 o 8 -3 1 2.21 2.80 1.12 o -6 -2 1 120.26 129.67 8.25 o -5 -2 1 1.59 1.51 0.81 o -4 -2 1 21.57 22.66 1.22 o -3 -2 1 1.49 2.98 0.57 o -2 -2 1 23.49 28.14 0.81 o -1 -2 1 118.27 122.84 2.12 o 0 -2 1 359.02 334.37 5.12 o 1 -2 1 205.28 225.79 4.38 o 2 -2 1 1991.72 2006.78 28.77 o 3 -2 1 388.85 445.23 7.05 o 4 -2 1 36.41 36.68 0.94 o 5 -2 1 18.35 21.82 1.12 o 6 -2 1 32.03 26.11 1.23 o 7 -2 1 2.91 3.30 1.06 o 8 -2 1 14.85 15.26 1.56 o -7 -1 1 0.04 3.11 1.49 o -6 -1 1 0.69 1.25 0.85 o -5 -1 1 28.56 30.65 1.37 o -4 -1 1 348.20 333.89 6.75 o -3 -1 1 709.44 704.62 11.91 o -2 -1 1 873.17 852.08 12.43 o -1 -1 1 1863.88 1918.99 27.52 o 0 -1 1 56.60 46.34 1.01 o 1 -1 1 21.45 22.26 0.68 o 2 -1 1 12.42 13.61 0.51 o 3 -1 1 55.54 65.93 1.24 o 4 -1 1 1351.27 1427.83 23.55 o 5 -1 1 128.05 125.38 3.75 o 6 -1 1 192.36 170.21 7.04 o 7 -1 1 143.32 130.53 5.67 o 8 -1 1 13.07 14.64 1.56 o -7 0 1 4.78 5.86 0.86 o -6 0 1 236.90 234.83 6.00 o -5 0 1 5.93 5.71 0.79 o -4 0 1 141.65 137.28 2.63 o -3 0 1 227.07 222.15 3.68 o -2 0 1 190.01 187.33 3.47 o -1 0 1 826.82 802.67 11.71 o 0 0 1 110.09 87.23 2.51 o 2 0 1 2085.87 2033.39 34.81 o 3 0 1 86.29 107.23 5.95 o 4 0 1 96.25 93.49 1.94 o 5 0 1 133.98 130.93 3.55 o 6 0 1 0.89 1.49 1.00 o 7 0 1 3.09 2.99 1.12 o -8 1 1 25.52 24.79 1.99 o -7 1 1 26.05 27.62 1.34 o -6 1 1 8.80 8.59 0.90 o -5 1 1 0.03 0.97 0.70 o -4 1 1 315.73 310.20 5.49 o -3 1 1 822.47 792.89 11.61 o -2 1 1 797.83 760.44 11.14 o -1 1 1 1947.35 2010.87 31.30 o 0 1 1 11.09 8.60 0.49 o 1 1 1 260.98 260.06 4.22 o 2 1 1 32.48 30.55 0.89 o 3 1 1 198.17 223.56 3.63 o 4 1 1 491.37 495.42 11.75 o 5 1 1 38.24 40.42 2.37 o 6 1 1 76.29 80.53 3.86 o 7 1 1 79.17 89.06 4.23 o -8 2 1 39.99 38.77 1.60 o -7 2 1 0.78 1.46 0.75 o -6 2 1 230.84 216.74 5.57 o -5 2 1 24.70 23.14 0.86 o -4 2 1 294.02 271.88 4.88 o -3 2 1 579.50 557.50 8.29 o -2 2 1 802.13 805.29 11.79 o -1 2 1 967.71 922.55 12.53 o 0 2 1 5.00 7.07 0.49 o 1 2 1 8.08 11.61 0.57 o 2 2 1 582.75 585.99 9.09 o 3 2 1 0.15 1.18 0.73 o 4 2 1 66.34 63.15 2.06 o 5 2 1 143.14 143.86 6.17 o 6 2 1 16.22 16.75 1.74 o -8 3 1 22.09 20.97 1.21 o -7 3 1 83.00 81.08 2.56 o -6 3 1 26.92 26.45 1.29 o -5 3 1 43.77 45.27 1.23 o -4 3 1 64.37 66.51 1.58 o -3 3 1 195.20 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2.50 o 4 -6 2 42.44 42.98 1.24 o 5 -6 2 16.86 17.67 0.84 o 6 -6 2 0.31 0.33 0.74 o 7 -6 2 86.38 80.95 2.60 o -4 -5 2 21.83 21.97 1.36 o -3 -5 2 40.06 37.60 1.69 o -2 -5 2 153.15 142.60 2.88 o -1 -5 2 12.33 13.78 0.81 o 0 -5 2 8.91 9.42 0.89 o 1 -5 2 10.06 11.26 0.70 o 2 -5 2 16.81 21.56 0.85 o 3 -5 2 24.99 24.04 0.90 o 4 -5 2 46.30 47.23 1.29 o 5 -5 2 102.68 99.68 2.13 o 6 -5 2 2.48 5.66 0.86 o 7 -5 2 52.36 45.15 1.75 o 8 -5 2 37.49 33.61 2.99 o -5 -4 2 4.05 7.84 1.12 o -4 -4 2 60.59 62.95 2.23 o -3 -4 2 3.63 4.39 0.65 o -2 -4 2 62.72 60.68 2.00 o -1 -4 2 0.01 0.42 0.48 o 0 -4 2 182.63 178.07 2.96 o 1 -4 2 330.69 309.62 4.88 o 2 -4 2 370.20 352.38 5.41 o 3 -4 2 465.56 451.74 6.82 o 4 -4 2 256.93 255.49 4.64 o 5 -4 2 78.54 73.89 2.65 o 6 -4 2 39.51 40.22 1.60 o 7 -4 2 62.35 47.29 1.75 o 8 -4 2 12.38 17.25 1.68 o -6 -3 2 0.63 3.58 0.98 o -5 -3 2 77.33 86.41 2.72 o -4 -3 2 23.56 25.13 1.31 o -3 -3 2 16.29 16.55 0.79 o -2 -3 2 440.75 414.88 7.23 o -1 -3 2 10.53 13.22 0.63 o 0 -3 2 41.61 34.18 0.90 o 1 -3 2 245.51 240.73 3.55 o 2 -3 2 41.44 34.95 0.90 o 3 -3 2 0.93 3.72 0.49 o 4 -3 2 0.02 1.03 0.69 o 5 -3 2 38.71 35.33 1.44 o 6 -3 2 3.10 7.83 0.83 o 7 -3 2 63.79 54.49 2.93 o 8 -3 2 71.53 63.59 3.30 o -6 -2 2 408.25 416.20 10.13 o -5 -2 2 11.88 11.94 1.03 o -4 -2 2 203.29 201.40 4.87 o -3 -2 2 5.15 4.14 0.58 o -2 -2 2 332.67 342.84 5.27 o -1 -2 2 124.36 131.59 2.26 o 0 -2 2 256.52 247.33 3.61 o 1 -2 2 745.00 742.65 10.51 o 2 -2 2 495.64 480.88 6.76 o 3 -2 2 723.96 725.28 10.03 o 4 -2 2 488.42 439.50 7.56 o 5 -2 2 142.60 134.53 3.50 o 6 -2 2 102.62 92.79 4.23 o 7 -2 2 16.83 10.52 1.31 o 8 -2 2 0.01 0.81 1.06 o -7 -1 2 3.39 5.65 1.28 o -6 -1 2 24.19 29.22 1.44 o -5 -1 2 411.36 444.66 18.12 o -4 -1 2 3.69 6.12 0.60 o -3 -1 2 51.39 57.02 1.22 o -2 -1 2 786.94 826.03 10.85 o -1 -1 2 1.06 1.03 0.42 o 0 -1 2 94.54 100.48 1.49 o 1 -1 2 989.42 959.91 14.12 o 2 -1 2 514.87 484.07 6.78 o 3 -1 2 128.38 153.14 3.05 o 4 -1 2 60.58 56.89 2.73 o 5 -1 2 1.59 3.25 0.58 o 6 -1 2 0.28 0.93 0.93 o 7 -1 2 40.73 32.32 2.06 o -7 0 2 6.05 6.57 1.09 o -6 0 2 530.08 538.90 12.85 o -5 0 2 1.31 1.84 0.79 o -4 0 2 253.39 251.43 4.56 o -3 0 2 45.84 40.54 0.98 o -2 0 2 657.25 653.99 9.64 o -1 0 2 634.33 685.03 9.79 o 0 0 2 42.96 38.48 1.00 o 1 0 2 437.10 400.43 9.82 o 2 0 2 159.27 156.87 7.28 o 3 0 2 281.71 297.93 7.47 o 4 0 2 294.17 245.50 8.41 o 5 0 2 121.23 114.65 4.98 o 6 0 2 93.27 90.55 4.17 o 7 0 2 0.65 -0.56 1.18 o -8 1 2 11.14 11.74 1.05 o -7 1 2 17.58 17.56 1.14 o -6 1 2 74.48 78.84 2.51 o -5 1 2 1103.52 1020.09 17.08 o -4 1 2 5.67 5.97 0.58 o -3 1 2 436.35 466.51 7.01 o -2 1 2 469.02 493.35 7.38 o -1 1 2 49.61 35.76 0.89 o 0 1 2 55.55 56.74 1.18 o 1 1 2 762.77 750.81 11.51 o 2 1 2 613.72 538.24 8.35 o 3 1 2 255.06 248.07 6.86 o 4 1 2 101.27 95.99 2.24 o 5 1 2 34.78 35.06 2.18 o 6 1 2 12.06 11.15 1.43 o 7 1 2 10.93 11.21 1.56 o -8 2 2 34.44 35.09 1.54 o -7 2 2 36.88 32.84 1.48 o -6 2 2 385.31 370.19 9.05 o -5 2 2 21.61 19.89 0.82 o -4 2 2 47.27 49.95 1.14 o -3 2 2 53.29 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3.11 o 0 -5 9 32.33 32.77 1.31 o 1 -5 9 88.34 86.38 2.30 o 2 -5 9 60.34 55.79 3.36 o 3 -5 9 0.56 0.45 0.67 o 4 -5 9 0.66 2.32 1.12 o -3 -4 9 62.50 60.36 3.26 o -2 -4 9 15.54 14.20 0.97 o -1 -4 9 0.00 0.81 0.68 o 0 -4 9 1.74 1.50 0.69 o 1 -4 9 92.16 80.61 2.17 o 2 -4 9 5.19 7.58 0.78 o 3 -4 9 40.82 40.00 1.41 o 4 -4 9 69.16 77.98 2.10 o -3 -3 9 3.62 4.14 0.84 o -2 -3 9 13.89 12.79 0.92 o -1 -3 9 123.32 111.41 2.74 o 0 -3 9 89.53 85.01 2.22 o 1 -3 9 163.43 150.55 2.68 o 2 -3 9 186.21 154.97 3.46 o 3 -3 9 23.27 23.90 1.09 o 4 -3 9 12.66 14.43 0.90 o -4 -2 9 5.39 6.33 0.91 o -3 -2 9 150.03 148.22 3.29 o -2 -2 9 51.01 48.13 1.70 o -1 -2 9 10.84 10.65 0.88 o 0 -2 9 65.73 59.24 1.37 o 1 -2 9 21.59 16.97 0.86 o 2 -2 9 3.50 3.00 0.59 o 3 -2 9 9.93 10.63 0.85 o 4 -2 9 43.84 47.64 2.86 o -4 -1 9 2.09 2.47 0.78 o -3 -1 9 0.70 1.26 0.65 o -2 -1 9 0.23 0.57 0.64 o -1 -1 9 80.05 79.69 1.87 o 0 -1 9 93.92 93.38 1.87 o 1 -1 9 132.20 127.05 2.98 o 2 -1 9 211.23 177.13 3.88 o 3 -1 9 45.26 44.97 1.48 o 4 -1 9 31.39 31.67 1.61 o -5 0 9 3.42 6.70 1.01 o -4 0 9 0.64 0.64 0.80 o -3 0 9 169.06 176.25 4.36 o -2 0 9 76.36 70.23 1.97 o -1 0 9 30.49 29.61 1.31 o 0 0 9 150.37 141.95 2.90 o 1 0 9 2.34 5.29 1.03 o 2 0 9 36.54 35.44 1.34 o 3 0 9 0.22 2.24 1.03 o -5 1 9 63.89 60.95 1.89 o -4 1 9 1.71 2.74 0.80 o -3 1 9 10.03 12.53 0.97 o -2 1 9 24.26 24.58 1.55 o -1 1 9 6.96 8.71 0.86 o 0 1 9 32.57 32.42 2.37 o 1 1 9 42.75 42.73 1.80 o 2 1 9 106.91 105.04 9.40 o 3 1 9 26.86 27.66 4.52 o -4 2 9 16.04 15.93 1.43 o -3 2 9 86.54 91.97 2.91 o -2 2 9 51.16 52.82 2.84 o -1 2 9 25.80 25.08 1.16 o 0 2 9 116.37 115.47 3.47 o 1 2 9 17.96 21.33 1.39 o 2 2 9 55.17 66.15 4.39 o -4 3 9 5.89 7.32 0.93 o -3 3 9 14.91 16.39 1.06 o -2 3 9 43.90 44.27 1.54 o -1 3 9 7.27 6.41 1.43 o 0 3 9 0.93 2.45 1.07 o 0 -5 10 5.52 5.70 0.85 o 1 -5 10 43.55 43.26 1.53 o 2 -5 10 23.24 22.36 1.81 o -1 -4 10 139.33 123.22 3.00 o 0 -4 10 25.40 23.74 1.15 o 1 -4 10 10.89 12.33 0.94 o 2 -4 10 4.81 5.48 0.78 o 3 -4 10 7.16 7.00 0.80 o -2 -3 10 3.22 3.13 0.79 o -1 -3 10 6.71 6.47 0.82 o 0 -3 10 4.05 4.16 0.76 o 1 -3 10 38.16 36.01 1.33 o 2 -3 10 22.66 20.12 1.04 o 3 -3 10 32.94 34.42 1.32 o -3 -2 10 74.39 74.99 2.14 o -2 -2 10 55.67 58.58 2.18 o -1 -2 10 214.89 206.74 4.49 o 0 -2 10 43.26 42.18 1.46 o 1 -2 10 27.26 26.68 1.18 o 2 -2 10 35.14 34.77 1.10 o 3 -2 10 0.03 0.74 0.68 o -3 -1 10 24.25 20.27 1.12 o -2 -1 10 43.63 41.86 1.50 o -1 -1 10 47.74 45.65 1.57 o 0 -1 10 57.46 57.05 1.53 o 1 -1 10 6.96 7.59 0.83 o 2 -1 10 10.32 9.91 1.16 o 3 -1 10 21.74 23.76 1.12 o -4 0 10 47.39 55.55 3.24 o -3 0 10 33.34 39.14 1.48 o -2 0 10 14.50 18.91 1.15 o -1 0 10 138.59 137.42 6.53 o 0 0 10 32.34 35.00 1.66 o 1 0 10 19.76 20.70 1.09 o 2 0 10 48.67 47.99 2.31 o -3 1 10 23.41 21.56 1.18 o -2 1 10 88.31 83.88 3.04 o -1 1 10 68.32 68.41 2.71 o 0 1 10 98.86 104.85 10.68 o 1 1 10 2.32 2.84 0.99 o -3 2 10 3.19 5.54 1.15 o -2 2 10 0.16 0.53 0.79 o -1 2 10 28.56 29.71 2.12 o 0 2 10 9.21 10.83 1.22 o 0 -3 11 15.11 21.31 1.14 o 1 -3 11 2.60 4.17 1.25 o -1 -2 11 7.21 8.52 0.88 o 0 -2 11 17.92 18.83 1.30 o 1 -2 11 131.32 130.33 2.62 o -2 -1 11 60.88 55.67 2.29 o -1 -1 11 63.01 64.30 1.93 o 0 -1 11 3.65 6.79 1.02 o 1 -1 11 18.25 21.22 1.19 o -1 0 11 26.21 29.96 1.32 o 0 0 11 0.54 -0.31 1.25 o