#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016224.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_2016224_Fobs loop_ _publ_author_name 'Meng, Xiang-Gao' 'Zhou, Chun-Shan' 'Wang, Li' 'Liu, Chang-Lin' _publ_section_title ; Two salts of 5-sulfosalicylic acid and 3-aminopyridine ; _journal_coeditor_code AV3101 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o667 _journal_page_last o670 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.285 _cell_angle_beta 74.434 _cell_angle_gamma 82.718 _cell_length_a 7.1447 _cell_length_b 8.4120 _cell_length_c 12.3958 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file av3101Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061217am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.04 _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 0 597.04 590.85 9.06 o 2 0 0 10237.67 7561.17 148.52 o 3 0 0 4.80 3.98 0.23 o 4 0 0 208.60 226.69 3.28 o 5 0 0 156.08 150.41 3.55 o 6 0 0 116.98 114.02 2.39 o 7 0 0 3.70 5.23 0.77 o 8 0 0 0.53 0.68 0.61 o -8 1 0 7.07 7.17 0.98 o -7 1 0 5.65 4.75 0.76 o -6 1 0 17.14 17.53 0.97 o -5 1 0 572.28 571.91 11.31 o -4 1 0 143.45 148.70 2.63 o -3 1 0 127.57 132.36 1.97 o -2 1 0 8830.73 7010.87 172.89 o -1 1 0 2156.63 1960.62 29.34 o 0 1 0 254.60 284.84 4.32 o 1 1 0 696.27 694.77 10.41 o 2 1 0 874.65 888.83 13.18 o 3 1 0 1009.51 937.98 12.24 o 4 1 0 50.85 49.62 0.98 o 5 1 0 14.73 15.82 0.75 o 6 1 0 199.76 193.24 3.60 o 7 1 0 1.36 1.16 0.57 o 8 1 0 1.51 0.89 0.62 o -8 2 0 0.47 1.10 0.70 o -7 2 0 54.99 60.53 2.21 o -6 2 0 32.60 32.06 1.11 o -5 2 0 71.55 64.11 1.56 o -4 2 0 3.18 4.39 0.41 o -3 2 0 127.73 141.01 2.60 o -2 2 0 3077.42 2887.44 42.91 o -1 2 0 571.16 496.09 6.51 o 0 2 0 111.97 173.83 2.74 o 1 2 0 0.14 0.00 0.08 o 2 2 0 10.80 13.89 0.36 o 3 2 0 1.60 0.99 0.15 o 4 2 0 758.65 740.36 11.24 o 5 2 0 194.42 184.28 2.83 o 6 2 0 16.94 13.77 1.14 o 7 2 0 36.74 39.51 2.08 o 8 2 0 22.61 22.83 1.50 o -7 3 0 30.87 35.20 1.32 o -6 3 0 33.30 30.86 2.95 o -5 3 0 29.28 27.48 0.96 o -4 3 0 91.72 94.02 1.97 o -3 3 0 155.64 167.73 2.97 o -2 3 0 524.65 517.37 8.04 o -1 3 0 53.18 40.52 0.91 o 0 3 0 105.47 116.61 1.70 o 1 3 0 51.44 62.37 1.01 o 2 3 0 1374.64 1329.50 17.22 o 3 3 0 171.62 165.21 2.44 o 4 3 0 16.19 14.11 0.48 o 5 3 0 1.98 2.15 0.35 o 6 3 0 44.71 40.99 1.25 o 7 3 0 14.14 17.01 1.13 o 8 3 0 32.27 36.28 2.56 o -7 4 0 6.18 9.15 0.81 o -6 4 0 0.32 0.29 0.37 o -5 4 0 179.26 165.34 3.23 o -4 4 0 141.72 143.34 2.78 o -3 4 0 814.08 822.34 12.73 o -2 4 0 96.02 104.57 1.85 o -1 4 0 22.77 17.14 0.46 o 0 4 0 187.97 286.92 3.95 o 1 4 0 6.27 4.93 0.49 o 2 4 0 534.98 550.22 7.94 o 3 4 0 95.41 79.33 1.37 o 4 4 0 48.50 43.22 0.94 o 5 4 0 22.73 20.09 1.71 o 6 4 0 16.71 17.92 1.24 o 7 4 0 30.55 31.84 2.70 o 8 4 0 22.40 21.71 2.47 o -7 5 0 44.49 49.51 2.02 o -6 5 0 14.37 12.94 0.87 o -5 5 0 49.47 51.32 1.72 o -4 5 0 19.83 19.36 0.95 o -3 5 0 62.54 57.74 1.44 o -2 5 0 159.47 149.61 4.28 o -1 5 0 1.30 1.58 0.21 o 0 5 0 165.38 217.69 3.14 o 1 5 0 211.18 229.42 3.29 o 2 5 0 147.76 140.48 2.17 o 3 5 0 19.89 19.17 0.87 o 4 5 0 0.06 0.00 0.33 o 5 5 0 0.87 0.76 0.42 o 6 5 0 149.45 148.26 3.84 o 7 5 0 41.48 42.45 1.84 o -6 6 0 20.23 18.94 1.07 o -5 6 0 6.07 7.88 1.40 o -4 6 0 13.77 13.99 0.80 o -3 6 0 165.93 155.97 3.05 o -2 6 0 85.06 80.52 2.18 o -1 6 0 7.10 6.82 0.47 o 0 6 0 2.80 2.59 0.26 o 1 6 0 30.06 24.93 0.81 o 2 6 0 161.53 140.22 2.64 o 3 6 0 263.79 250.48 4.32 o 4 6 0 193.73 184.05 4.34 o 5 6 0 462.30 458.39 9.44 o 6 6 0 0.35 0.56 0.58 o 7 6 0 62.31 65.66 6.00 o -5 7 0 9.34 12.29 0.93 o -4 7 0 22.63 21.06 1.01 o -3 7 0 142.33 135.72 3.85 o -2 7 0 95.07 86.50 1.98 o -1 7 0 0.18 0.46 0.32 o 0 7 0 307.62 388.87 6.34 o 1 7 0 72.81 61.68 1.49 o 2 7 0 67.77 61.29 1.52 o 3 7 0 51.97 47.80 1.33 o 4 7 0 54.36 49.20 1.86 o 5 7 0 0.16 0.51 0.50 o 6 7 0 0.11 0.15 0.56 o -4 8 0 35.67 34.46 1.34 o -3 8 0 0.77 0.88 0.47 o -2 8 0 0.87 1.01 0.45 o -1 8 0 6.78 5.27 0.86 o 0 8 0 43.65 55.61 1.84 o 1 8 0 25.33 28.24 1.25 o 2 8 0 23.36 21.36 0.90 o 3 8 0 9.51 9.36 0.93 o 4 8 0 4.38 4.99 1.21 o 5 8 0 4.06 3.67 0.78 o -3 9 0 3.65 1.34 0.63 o -2 9 0 14.75 15.76 1.18 o -1 9 0 59.00 51.51 1.89 o 0 9 0 3.37 4.23 0.73 o 1 9 0 20.77 20.97 1.16 o 2 9 0 1.62 1.52 0.46 o 3 9 0 37.05 39.25 1.76 o 4 9 0 22.05 22.24 2.11 o -1 10 0 121.68 115.17 3.34 o 0 10 0 62.15 75.71 3.11 o 1 10 0 72.99 79.08 2.58 o 2 10 0 57.11 53.61 3.12 o -1 -10 1 2.61 1.61 0.94 o 0 -10 1 52.05 69.73 2.40 o -4 -9 1 0.03 0.00 0.58 o -3 -9 1 7.70 9.27 1.05 o -2 -9 1 67.77 67.28 2.98 o -1 -9 1 34.33 36.35 1.53 o 0 -9 1 0.01 0.29 0.46 o 1 -9 1 0.38 1.24 0.54 o 2 -9 1 0.68 1.05 0.55 o 3 -9 1 70.37 67.80 2.39 o -5 -8 1 2.30 3.10 0.80 o -4 -8 1 12.09 12.47 1.11 o -3 -8 1 2.74 4.62 0.76 o -2 -8 1 9.87 11.32 0.93 o -1 -8 1 106.23 93.36 2.29 o 0 -8 1 100.36 117.01 3.02 o 1 -8 1 102.00 91.10 2.62 o 2 -8 1 71.06 62.66 3.61 o 3 -8 1 12.97 13.87 1.05 o 4 -8 1 31.30 32.62 1.31 o -6 -7 1 81.65 88.16 2.92 o -5 -7 1 0.98 0.58 0.56 o -4 -7 1 356.51 333.59 11.46 o -3 -7 1 0.22 0.00 0.41 o -2 -7 1 2.51 2.59 0.40 o -1 -7 1 308.24 297.84 5.04 o 0 -7 1 143.13 177.47 3.24 o 1 -7 1 203.46 188.35 4.27 o 2 -7 1 192.54 184.67 3.56 o 3 -7 1 33.25 30.46 1.11 o 4 -7 1 0.62 0.74 0.42 o 5 -7 1 0.60 0.50 0.46 o -7 -6 1 0.78 1.97 0.91 o -6 -6 1 85.77 82.53 2.70 o -5 -6 1 43.15 39.45 2.52 o -4 -6 1 59.45 60.51 2.01 o -3 -6 1 751.02 671.24 19.12 o -2 -6 1 1111.62 1090.66 16.52 o -1 -6 1 81.03 75.82 1.70 o 0 -6 1 18.79 25.13 0.68 o 1 -6 1 56.92 51.88 1.07 o 2 -6 1 147.51 140.09 3.27 o 3 -6 1 0.94 0.75 0.31 o 4 -6 1 24.74 28.99 1.08 o 5 -6 1 8.93 7.53 0.71 o 6 -6 1 33.54 36.28 1.40 o -7 -5 1 33.74 42.38 3.00 o -6 -5 1 32.06 33.94 1.56 o -5 -5 1 77.39 74.67 2.33 o -4 -5 1 879.19 879.25 16.75 o -3 -5 1 198.69 183.55 3.24 o -2 -5 1 89.04 86.07 1.48 o -1 -5 1 82.34 87.51 2.29 o 0 -5 1 182.49 224.89 8.09 o 1 -5 1 336.70 328.71 4.59 o 2 -5 1 227.35 214.16 3.73 o 3 -5 1 8.85 7.39 0.53 o 4 -5 1 45.57 39.64 1.22 o 5 -5 1 5.97 5.31 0.57 o 6 -5 1 52.58 49.97 1.58 o 7 -5 1 72.13 73.64 3.33 o -7 -4 1 0.52 1.21 0.55 o -6 -4 1 56.10 50.75 1.86 o -5 -4 1 113.99 110.49 3.44 o -4 -4 1 867.73 889.89 13.84 o -3 -4 1 367.77 373.53 5.17 o -2 -4 1 220.80 218.78 3.13 o -1 -4 1 208.20 202.04 2.89 o 0 -4 1 10.65 14.97 0.50 o 1 -4 1 45.14 58.74 1.19 o 2 -4 1 1237.71 1198.04 15.62 o 3 -4 1 177.72 181.69 3.26 o 4 -4 1 0.52 1.02 0.33 o 5 -4 1 91.14 84.03 1.96 o 6 -4 1 30.39 32.44 1.17 o 7 -4 1 0.41 0.40 0.54 o -8 -3 1 0.44 0.00 0.82 o -7 -3 1 13.07 15.29 0.95 o -6 -3 1 44.20 40.36 1.56 o -5 -3 1 254.88 254.18 4.48 o -4 -3 1 482.41 511.29 6.96 o -3 -3 1 257.64 242.48 3.45 o -2 -3 1 137.47 155.70 2.27 o -1 -3 1 479.12 420.16 5.60 o 0 -3 1 1703.37 2219.33 32.99 o 1 -3 1 126.99 138.40 2.33 o 2 -3 1 336.82 383.45 5.18 o 3 -3 1 0.36 0.37 0.19 o 4 -3 1 0.03 0.00 0.18 o 5 -3 1 27.06 27.64 1.59 o 6 -3 1 18.89 20.16 1.45 o 7 -3 1 0.02 0.00 0.39 o -8 -2 1 3.27 4.15 0.87 o -7 -2 1 64.18 65.30 3.28 o -6 -2 1 507.46 513.42 8.41 o -5 -2 1 51.81 54.57 1.39 o -4 -2 1 109.88 114.96 1.85 o -3 -2 1 208.73 227.64 3.68 o -2 -2 1 529.00 498.98 6.61 o -1 -2 1 44.57 49.01 0.96 o 0 -2 1 1334.81 1713.88 30.71 o 1 -2 1 1140.69 1135.72 14.67 o 2 -2 1 168.32 207.82 2.88 o 3 -2 1 23.13 15.75 0.64 o 4 -2 1 61.80 58.28 1.36 o 5 -2 1 128.06 134.16 3.08 o 6 -2 1 26.02 27.00 1.34 o 7 -2 1 56.72 53.45 1.61 o 8 -2 1 17.31 17.06 1.29 o -8 -1 1 4.15 3.69 0.77 o -7 -1 1 85.82 78.89 3.08 o -6 -1 1 33.85 30.07 1.89 o -5 -1 1 83.48 85.01 1.84 o -4 -1 1 4.09 2.71 0.25 o -3 -1 1 6.65 11.59 0.53 o -2 -1 1 827.29 773.97 10.09 o -1 -1 1 1607.78 1540.88 22.78 o 0 -1 1 503.64 651.61 9.74 o 1 -1 1 238.95 238.58 3.18 o 2 -1 1 1684.93 1730.80 22.26 o 3 -1 1 146.61 120.24 1.81 o 4 -1 1 3681.68 3632.94 46.65 o 5 -1 1 92.83 87.63 1.88 o 6 -1 1 415.27 411.01 6.85 o 7 -1 1 2.49 1.13 0.75 o 8 -1 1 10.79 10.28 1.09 o -8 0 1 15.12 17.70 1.39 o -7 0 1 42.96 44.84 2.43 o -6 0 1 31.09 29.15 1.34 o -5 0 1 53.45 54.53 1.40 o -4 0 1 327.31 330.41 4.61 o -3 0 1 1.35 3.63 0.37 o -2 0 1 5.22 8.32 0.37 o -1 0 1 1695.92 1594.75 20.65 o 0 0 1 461.46 592.85 16.65 o 1 0 1 650.71 645.89 9.90 o 2 0 1 3987.48 3802.99 57.52 o 3 0 1 8.09 10.53 0.36 o 4 0 1 109.62 107.58 2.03 o 5 0 1 10.06 11.09 0.55 o 6 0 1 7.46 5.57 0.52 o 7 0 1 160.25 174.55 4.33 o 8 0 1 11.83 10.80 1.09 o -8 1 1 0.21 0.40 0.62 o -7 1 1 52.98 54.41 3.63 o -6 1 1 11.69 12.29 0.95 o -5 1 1 9.20 11.06 0.61 o -4 1 1 0.73 1.16 0.23 o -3 1 1 51.05 58.89 1.10 o -2 1 1 540.45 468.94 7.20 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8.42 o 4 3 1 258.31 258.03 3.71 o 5 3 1 13.69 12.92 0.52 o 6 3 1 193.43 188.91 3.56 o 7 3 1 64.22 56.73 2.13 o 8 3 1 0.94 0.97 0.94 o -7 4 1 7.63 11.07 1.13 o -6 4 1 12.45 9.50 1.14 o -5 4 1 0.58 0.38 0.32 o -4 4 1 164.59 156.00 2.98 o -3 4 1 507.50 497.59 7.94 o -2 4 1 1046.47 1069.98 17.55 o -1 4 1 1099.50 1161.12 15.10 o 0 4 1 188.84 329.35 4.50 o 1 4 1 671.06 788.77 10.34 o 2 4 1 0.32 0.36 0.12 o 3 4 1 35.50 27.44 0.64 o 4 4 1 359.04 359.87 5.05 o 5 4 1 98.67 103.36 2.11 o 6 4 1 81.40 82.52 2.45 o 7 4 1 0.08 0.30 0.48 o 8 4 1 0.15 0.00 0.58 o -6 5 1 80.93 84.65 2.18 o -5 5 1 114.75 106.37 2.99 o -4 5 1 121.79 125.17 2.59 o -3 5 1 4.37 4.29 0.44 o -2 5 1 16.44 12.75 0.57 o -1 5 1 1.77 0.48 0.18 o 0 5 1 1.01 2.50 0.23 o 1 5 1 125.14 127.33 1.96 o 2 5 1 4.43 5.23 0.38 o 3 5 1 227.52 225.48 3.86 o 4 5 1 349.04 347.86 5.73 o 5 5 1 23.98 23.93 3.71 o 6 5 1 81.94 76.09 3.56 o 7 5 1 0.13 0.00 0.49 o -6 6 1 0.56 0.38 0.46 o -5 6 1 0.29 1.12 0.44 o -4 6 1 108.70 97.97 2.71 o -3 6 1 0.08 0.56 0.29 o -2 6 1 216.80 208.04 3.74 o -1 6 1 54.34 45.43 1.17 o 0 6 1 1.69 1.40 0.22 o 1 6 1 35.79 33.79 0.97 o 2 6 1 13.02 14.91 0.64 o 3 6 1 66.69 60.99 1.48 o 4 6 1 727.41 731.39 11.42 o 5 6 1 44.91 44.57 1.99 o 6 6 1 170.75 173.17 4.37 o 7 6 1 25.74 28.07 1.60 o -5 7 1 2.83 3.41 0.61 o -4 7 1 0.07 0.42 0.40 o -3 7 1 4.63 6.18 0.93 o -2 7 1 64.79 58.30 1.53 o -1 7 1 530.80 480.62 9.49 o 0 7 1 0.62 0.65 0.30 o 1 7 1 127.11 109.28 2.74 o 2 7 1 49.90 47.12 2.12 o 3 7 1 28.31 28.77 1.00 o 4 7 1 48.74 41.42 1.64 o 5 7 1 12.06 12.96 1.67 o 6 7 1 0.31 0.00 0.50 o -4 8 1 9.77 12.16 1.07 o -3 8 1 109.51 101.05 4.67 o -2 8 1 79.42 69.19 2.20 o -1 8 1 15.61 16.23 1.02 o 0 8 1 9.31 10.75 2.09 o 1 8 1 0.58 0.49 0.30 o 2 8 1 288.00 275.91 4.86 o 3 8 1 148.37 139.31 2.87 o 4 8 1 0.11 0.00 0.43 o 5 8 1 0.13 0.85 0.59 o 6 8 1 15.64 14.99 2.23 o -3 9 1 14.60 14.24 1.19 o -2 9 1 12.37 12.61 1.13 o -1 9 1 67.04 58.86 3.85 o 0 9 1 33.55 38.46 1.61 o 1 9 1 125.88 115.61 3.15 o 2 9 1 9.97 12.00 0.79 o 3 9 1 79.45 88.38 2.77 o 4 9 1 37.13 32.24 1.61 o -1 10 1 8.81 7.28 0.96 o 0 10 1 29.05 38.01 1.95 o 1 10 1 297.13 301.80 6.73 o 2 10 1 44.96 47.25 1.93 o -3 -9 2 29.80 30.35 2.43 o -2 -9 2 29.97 29.59 1.48 o -1 -9 2 0.01 0.00 0.67 o 0 -9 2 20.30 27.77 1.33 o 1 -9 2 6.44 5.25 0.75 o 2 -9 2 1.68 2.14 0.61 o 3 -9 2 7.96 10.07 1.05 o -5 -8 2 61.91 64.23 2.44 o -4 -8 2 40.37 37.64 1.76 o -3 -8 2 0.01 0.32 0.51 o -2 -8 2 84.29 75.99 2.36 o -1 -8 2 7.66 6.57 0.58 o 0 -8 2 92.57 110.79 2.91 o 1 -8 2 0.29 0.79 0.39 o 2 -8 2 6.84 6.44 0.76 o 3 -8 2 10.82 9.56 2.06 o 4 -8 2 7.92 9.20 0.82 o -6 -7 2 15.75 15.86 1.37 o -5 -7 2 91.52 84.72 5.43 o -4 -7 2 61.83 61.85 2.20 o -3 -7 2 30.63 30.05 1.41 o -2 -7 2 3.69 4.00 0.64 o -1 -7 2 481.62 465.31 7.50 o 0 -7 2 33.67 39.89 1.15 o 1 -7 2 756.15 683.24 10.80 o 2 -7 2 214.60 204.83 4.60 o 3 -7 2 290.83 271.61 4.88 o 4 -7 2 72.94 67.75 1.84 o 5 -7 2 1.04 1.26 0.63 o -6 -6 2 21.29 24.40 2.05 o -5 -6 2 2.18 2.44 0.65 o -4 -6 2 76.20 71.92 3.33 o -3 -6 2 592.77 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