#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210734.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_2210734_Fobs loop_ _publ_author_name 'Athimoolam, S.' 'Natarajan, S.' _publ_section_title ; 3-Carboxypyridinium ammonium sulfate sulfamic acid solvate ; _journal_coeditor_code OB2048 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4219 _journal_page_last o4221 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.291 _cell_angle_beta 82.863 _cell_angle_gamma 84.845 _cell_length_a 7.1301 _cell_length_b 7.4212 _cell_length_c 12.5334 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8425 _[local]_cod_data_source_file ob2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NICOTINIC ACID SM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.75 _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 0 156.89 149.69 2.12 o 2 0 0 2271.51 2052.03 5.73 o 3 0 0 171.39 181.92 2.30 o 4 0 0 1.79 20.56 0.98 o 5 0 0 165.32 173.35 3.02 o 6 0 0 267.56 266.21 4.20 o 7 0 0 126.17 130.06 3.51 o 8 0 0 39.39 49.73 2.32 o -8 1 0 15.26 17.50 1.85 o -7 1 0 97.43 113.83 3.35 o -6 1 0 115.33 119.64 3.11 o -5 1 0 186.73 179.21 3.16 o -4 1 0 79.20 73.62 1.90 o -3 1 0 2139.50 2054.93 7.40 o -2 1 0 1.54 4.40 0.61 o -1 1 0 2986.55 3480.93 64.88 o 0 1 0 145.71 245.93 1.04 o 1 1 0 264.12 246.37 11.60 o 2 1 0 82.00 57.58 1.27 o 3 1 0 431.33 338.36 3.03 o 4 1 0 1016.12 988.84 5.89 o 5 1 0 0.11 6.43 0.93 o 6 1 0 59.88 66.34 2.11 o 7 1 0 89.28 104.21 2.79 o 8 1 0 18.57 24.33 2.03 o -7 2 0 40.64 44.74 2.10 o -6 2 0 2.76 7.55 1.38 o -5 2 0 356.75 347.93 4.43 o -4 2 0 1198.31 1165.41 6.92 o -3 2 0 57.00 55.31 1.65 o -2 2 0 2424.86 2794.97 8.11 o -1 2 0 0.82 1.85 1.19 o 0 2 0 1008.30 1745.49 17.52 o 1 2 0 41.71 39.15 3.70 o 2 2 0 2554.38 2161.75 6.85 o 3 2 0 8.09 8.82 0.71 o 4 2 0 455.56 472.19 4.29 o 5 2 0 338.79 319.52 4.07 o 6 2 0 261.14 271.47 4.30 o 7 2 0 75.79 84.36 2.65 o 8 2 0 14.44 28.72 2.15 o -7 3 0 23.55 25.27 1.94 o -6 3 0 3.53 5.25 1.45 o -5 3 0 1211.26 1175.32 8.34 o -4 3 0 3.90 8.38 1.05 o -3 3 0 496.51 646.68 5.05 o -2 3 0 245.26 316.35 3.24 o -1 3 0 2.77 16.05 0.50 o 0 3 0 10.59 28.36 0.80 o 1 3 0 139.70 132.52 15.27 o 2 3 0 794.13 754.80 4.66 o 3 3 0 1123.65 984.32 5.83 o 4 3 0 4.96 33.88 1.23 o 5 3 0 0.06 2.69 1.41 o 6 3 0 139.74 152.77 3.56 o 7 3 0 41.45 44.65 2.04 o 8 3 0 100.43 121.71 3.45 o -7 4 0 0.74 0.16 2.04 o -6 4 0 172.22 170.68 4.13 o -5 4 0 147.57 128.86 3.27 o -4 4 0 185.37 172.26 3.47 o -3 4 0 0.66 -0.25 1.34 o -2 4 0 899.01 975.06 6.27 o -1 4 0 482.44 586.87 11.58 o 0 4 0 162.44 250.63 2.15 o 1 4 0 94.98 138.15 12.56 o 2 4 0 659.26 601.62 4.73 o 3 4 0 45.66 43.28 1.26 o 4 4 0 498.38 459.18 4.86 o 5 4 0 841.49 842.89 7.12 o 6 4 0 27.26 34.06 1.74 o 7 4 0 42.37 46.65 2.12 o -6 5 0 1.93 1.34 1.91 o -5 5 0 59.27 53.35 2.05 o -4 5 0 0.01 -0.46 1.66 o -3 5 0 244.82 258.11 4.10 o -2 5 0 4.95 4.48 1.01 o -1 5 0 0.25 9.70 4.90 o 0 5 0 4.72 8.51 1.51 o 1 5 0 822.00 1064.77 66.47 o 2 5 0 176.80 173.07 3.00 o 3 5 0 160.48 140.65 2.99 o 4 5 0 45.14 40.94 1.71 o 5 5 0 125.48 129.37 3.47 o 6 5 0 6.90 10.48 1.62 o 7 5 0 54.98 64.31 2.43 o -5 6 0 23.12 18.62 1.81 o -4 6 0 135.26 132.30 3.65 o -3 6 0 103.28 108.43 2.81 o -2 6 0 1407.34 1447.27 9.53 o -1 6 0 852.02 934.19 7.04 o 0 6 0 171.76 230.57 2.77 o 1 6 0 6.26 11.45 1.67 o 2 6 0 0.37 2.82 1.77 o 3 6 0 1146.13 959.99 7.67 o 4 6 0 341.30 307.17 4.81 o 5 6 0 111.19 125.49 3.60 o 6 6 0 44.55 49.84 2.23 o -4 7 0 59.50 50.74 2.25 o -3 7 0 0.12 7.06 1.61 o -2 7 0 12.30 10.33 1.63 o -1 7 0 316.30 353.63 14.14 o 0 7 0 739.62 1040.84 12.70 o 1 7 0 86.51 124.63 2.38 o 2 7 0 0.00 0.68 1.82 o 3 7 0 95.19 81.39 2.36 o 4 7 0 10.98 13.97 1.76 o 5 7 0 0.52 7.05 1.67 o -2 8 0 0.01 1.72 1.99 o -1 8 0 89.79 95.80 2.53 o 0 8 0 319.13 422.77 4.33 o 1 8 0 201.19 256.00 11.70 o 2 8 0 60.60 56.31 2.24 o 3 8 0 9.20 8.60 1.69 o 4 8 0 125.12 115.64 3.32 o -4 -8 1 1.60 2.21 2.15 o -3 -8 1 87.58 71.71 2.54 o -2 -8 1 124.85 128.34 3.29 o -1 -8 1 126.80 146.25 9.13 o 0 -8 1 35.17 32.59 1.40 o 1 -8 1 6.76 7.34 1.16 o 2 -8 1 78.04 74.20 2.54 o -5 -7 1 38.12 40.69 2.24 o -4 -7 1 15.99 13.24 1.73 o -3 -7 1 178.54 168.50 3.89 o -2 -7 1 457.91 424.79 5.55 o -1 -7 1 159.08 189.68 10.80 o 0 -7 1 7.69 5.79 1.05 o 1 -7 1 72.13 74.90 1.62 o 2 -7 1 301.67 283.15 4.86 o 3 -7 1 211.59 187.13 4.34 o 4 -7 1 10.35 9.87 1.75 o -6 -6 1 90.53 93.17 2.75 o -5 -6 1 379.28 391.85 5.76 o -4 -6 1 20.68 31.12 1.86 o -3 -6 1 157.94 137.57 3.38 o -2 -6 1 23.47 22.16 1.54 o -1 -6 1 867.70 1070.45 82.22 o 0 -6 1 2613.00 3410.61 13.35 o 1 -6 1 264.62 301.44 3.55 o 2 -6 1 106.12 128.87 3.28 o 3 -6 1 2.64 4.79 1.42 o 4 -6 1 97.12 101.19 2.87 o 5 -6 1 9.47 10.86 1.65 o -7 -5 1 93.49 103.56 3.25 o -6 -5 1 18.00 16.05 1.78 o -5 -5 1 68.42 69.46 2.14 o -4 -5 1 121.73 114.61 2.95 o -3 -5 1 503.29 444.34 4.93 o -2 -5 1 32.87 39.00 1.31 o -1 -5 1 233.14 297.65 18.28 o 0 -5 1 13.41 12.76 0.76 o 1 -5 1 1884.08 2205.79 32.06 o 2 -5 1 140.27 126.58 2.92 o 3 -5 1 154.41 151.83 3.33 o 4 -5 1 1.95 1.27 1.73 o 5 -5 1 2.08 8.12 1.54 o 6 -5 1 3.57 -0.31 2.15 o -7 -4 1 141.67 146.89 3.99 o -6 -4 1 110.26 118.00 3.37 o -5 -4 1 147.12 168.38 3.78 o -4 -4 1 226.96 197.62 3.53 o -3 -4 1 54.15 56.94 1.68 o -2 -4 1 153.41 167.51 2.69 o -1 -4 1 138.74 166.31 20.20 o 0 -4 1 781.79 993.79 15.59 o 1 -4 1 12.50 15.34 0.64 o 2 -4 1 23.04 18.66 1.01 o 3 -4 1 8.94 10.76 1.06 o 4 -4 1 272.44 295.08 4.26 o 5 -4 1 117.61 108.34 3.04 o 6 -4 1 360.65 327.37 5.44 o 7 -4 1 0.28 0.00 2.07 o -8 -3 1 38.45 42.14 2.40 o -7 -3 1 85.09 103.55 3.06 o -6 -3 1 0.00 2.49 1.50 o -5 -3 1 262.10 246.62 3.85 o -4 -3 1 36.80 34.15 1.18 o -3 -3 1 233.02 201.81 2.90 o -2 -3 1 8.50 4.66 0.74 o -1 -3 1 355.40 333.16 27.02 o 0 -3 1 2026.45 2850.60 55.34 o 1 -3 1 1424.20 1787.75 37.79 o 2 -3 1 362.18 444.76 3.81 o 3 -3 1 2845.53 3100.97 10.81 o 4 -3 1 22.06 23.56 1.17 o 5 -3 1 3.94 4.61 1.34 o 6 -3 1 219.27 197.07 4.13 o 7 -3 1 0.87 4.61 1.63 o -8 -2 1 172.76 199.77 4.80 o -7 -2 1 3.05 5.10 1.54 o -6 -2 1 91.62 94.57 2.55 o -5 -2 1 257.53 235.80 3.70 o -4 -2 1 530.32 492.53 4.52 o -3 -2 1 168.45 154.81 2.32 o -2 -2 1 392.46 345.09 2.91 o -1 -2 1 1.60 12.88 0.58 o 0 -2 1 128.35 171.64 3.77 o 1 -2 1 239.18 219.61 8.27 o 2 -2 1 1080.50 1156.27 5.26 o 3 -2 1 26.02 60.37 1.72 o 4 -2 1 1.86 9.90 0.95 o 5 -2 1 191.07 182.10 3.27 o 6 -2 1 89.36 103.15 3.03 o 7 -2 1 0.04 6.83 1.46 o 8 -2 1 51.41 54.01 2.41 o -8 -1 1 25.68 36.66 2.16 o -7 -1 1 17.52 23.20 1.93 o -6 -1 1 8.68 6.22 1.40 o -5 -1 1 335.53 324.84 4.05 o -4 -1 1 503.97 483.59 4.41 o -3 -1 1 384.50 393.70 3.34 o -2 -1 1 812.30 760.70 3.80 o -1 -1 1 1548.09 1526.27 79.20 o 0 -1 1 7.42 1.59 0.58 o 1 -1 1 8986.41 10184.60 167.24 o 2 -1 1 366.61 341.83 2.63 o 3 -1 1 605.77 636.21 4.20 o 4 -1 1 95.53 105.68 2.16 o 5 -1 1 134.30 125.48 2.70 o 6 -1 1 277.75 268.04 4.29 o 7 -1 1 44.34 44.28 1.94 o 8 -1 1 47.85 54.84 2.29 o -8 0 1 73.98 75.28 2.59 o -7 0 1 10.17 14.14 1.68 o -6 0 1 3.50 7.77 1.48 o -5 0 1 1.18 4.21 1.03 o -4 0 1 862.01 808.45 5.42 o -3 0 1 713.83 707.97 4.36 o -2 0 1 25841.98 22078.29 19.31 o -1 0 1 22.59 26.08 0.51 o 1 0 1 27.31 27.63 0.55 o 2 0 1 4.91 3.25 0.58 o 3 0 1 1558.09 1554.97 6.19 o 4 0 1 700.07 678.45 4.86 o 5 0 1 59.50 63.71 1.78 o 6 0 1 0.88 3.41 1.15 o 7 0 1 7.62 16.88 1.53 o 8 0 1 91.11 101.89 3.15 o -8 1 1 5.41 5.23 1.70 o -7 1 1 115.23 111.45 3.04 o -6 1 1 105.92 106.91 2.74 o -5 1 1 686.98 672.24 5.79 o -4 1 1 347.35 364.54 3.82 o -3 1 1 219.07 172.36 2.60 o -2 1 1 593.27 558.59 3.38 o -1 1 1 43.03 42.51 1.58 o 0 1 1 216.61 260.25 8.31 o 1 1 1 7436.77 7014.24 234.62 o 2 1 1 71.24 57.17 1.33 o 3 1 1 160.65 122.39 1.94 o 4 1 1 307.32 273.00 3.20 o 5 1 1 168.04 161.79 2.90 o 6 1 1 25.13 32.92 1.57 o 7 1 1 114.17 146.04 3.63 o 8 1 1 156.23 165.99 4.28 o -7 2 1 31.28 32.56 1.93 o -6 2 1 327.69 311.20 4.80 o -5 2 1 1.87 8.58 1.25 o -4 2 1 1515.96 1515.69 8.02 o -3 2 1 12.44 9.66 0.85 o -2 2 1 645.54 777.86 4.44 o -1 2 1 307.57 369.42 10.94 o 0 2 1 10583.78 13815.27 123.87 o 1 2 1 1119.22 1181.29 91.85 o 2 2 1 321.85 310.83 2.75 o 3 2 1 23.78 19.59 0.82 o 4 2 1 814.89 773.62 5.42 o 5 2 1 9.87 14.44 1.12 o 6 2 1 0.38 3.11 1.67 o 7 2 1 140.18 148.14 3.67 o 8 2 1 63.57 98.03 3.09 o -7 3 1 327.96 314.45 5.59 o -6 3 1 6.29 7.91 1.52 o -5 3 1 190.18 198.55 3.98 o -4 3 1 114.51 115.71 2.76 o -3 3 1 518.87 517.35 4.64 o -2 3 1 1.05 2.12 1.07 o -1 3 1 1696.92 1964.30 27.25 o 0 3 1 155.41 251.07 1.84 o 1 3 1 3621.31 4205.33 420.68 o 2 3 1 1141.81 1197.54 5.87 o 3 3 1 36.26 54.41 1.44 o 4 3 1 59.44 131.91 2.72 o 5 3 1 8.59 17.47 1.25 o 6 3 1 523.99 536.30 6.06 o 7 3 1 149.73 153.53 3.92 o 8 3 1 33.90 41.45 2.37 o -7 4 1 3.04 4.11 1.70 o -6 4 1 0.00 3.15 2.20 o -5 4 1 50.20 47.23 1.93 o -4 4 1 1452.50 1364.07 8.81 o -3 4 1 122.94 123.25 2.79 o -2 4 1 649.49 741.74 5.56 o -1 4 1 5.27 8.89 0.61 o 0 4 1 204.42 272.08 2.24 o 1 4 1 82.73 112.55 12.76 o 2 4 1 885.41 835.75 5.56 o 3 4 1 296.12 263.94 3.49 o 4 4 1 174.72 190.65 3.33 o 5 4 1 302.55 305.94 4.46 o 6 4 1 43.80 47.87 1.90 o 7 4 1 51.53 54.73 2.26 o -6 5 1 12.40 7.55 1.72 o -5 5 1 274.39 249.79 4.65 o -4 5 1 2.50 1.47 1.73 o -3 5 1 199.64 179.47 3.54 o -2 5 1 6.44 4.92 1.13 o -1 5 1 794.86 875.03 14.35 o 0 5 1 36.26 44.83 1.40 o 1 5 1 27.89 35.72 2.55 o 2 5 1 51.31 49.29 1.53 o 3 5 1 396.72 355.38 4.37 o 4 5 1 18.02 20.49 1.59 o 5 5 1 125.76 124.92 3.35 o 6 5 1 127.97 127.27 3.72 o 7 5 1 17.41 17.30 1.83 o -5 6 1 36.98 40.52 2.14 o -4 6 1 484.69 442.16 6.07 o -3 6 1 606.08 580.89 6.53 o -2 6 1 65.17 75.79 2.43 o -1 6 1 236.91 276.21 4.32 o 0 6 1 20.81 17.25 1.56 o 1 6 1 2458.85 3380.53 209.50 o 2 6 1 310.59 285.98 4.34 o 3 6 1 14.83 19.30 1.54 o 4 6 1 203.68 183.11 3.86 o 5 6 1 219.94 221.30 4.53 o 6 6 1 36.87 45.19 2.13 o -4 7 1 2.09 2.29 2.18 o -3 7 1 80.17 79.53 2.52 o -2 7 1 155.83 143.42 3.75 o -1 7 1 102.85 111.33 2.08 o 0 7 1 6.94 8.42 1.10 o 1 7 1 124.44 165.58 8.38 o 2 7 1 234.07 212.83 4.27 o 3 7 1 27.99 22.08 1.75 o 4 7 1 77.87 69.49 2.31 o 5 7 1 149.09 158.09 4.26 o -2 8 1 116.35 116.47 3.38 o -1 8 1 39.00 36.65 1.82 o 0 8 1 275.93 300.42 4.26 o 1 8 1 71.19 88.64 3.51 o 2 8 1 10.25 14.69 1.70 o 3 8 1 105.32 81.67 2.52 o 4 8 1 96.58 78.93 2.69 o -3 -8 2 57.39 45.03 2.17 o -2 -8 2 12.89 10.33 1.75 o -1 -8 2 83.42 85.62 4.61 o 0 -8 2 29.09 29.19 1.47 o 1 -8 2 15.99 9.98 1.19 o 2 -8 2 122.98 130.91 3.82 o -5 -7 2 239.49 257.40 5.26 o -4 -7 2 311.75 261.01 4.96 o -3 -7 2 35.31 27.16 1.80 o -2 -7 2 29.06 27.60 1.73 o -1 -7 2 29.72 39.54 2.57 o 0 -7 2 80.32 91.45 1.83 o 1 -7 2 503.69 539.24 4.49 o 2 -7 2 15.93 16.98 1.68 o 3 -7 2 205.96 203.60 4.52 o 4 -7 2 0.94 0.24 2.04 o -6 -6 2 0.23 1.28 2.05 o -5 -6 2 14.25 18.20 1.87 o -4 -6 2 26.77 25.80 1.70 o -3 -6 2 97.38 87.53 2.48 o -2 -6 2 764.77 778.69 6.84 o -1 -6 2 299.31 322.75 23.47 o 0 -6 2 32.57 38.79 1.25 o 1 -6 2 188.26 191.71 2.62 o 2 -6 2 240.73 272.84 4.40 o 3 -6 2 38.32 40.47 1.80 o 4 -6 2 207.81 189.04 4.11 o 5 -6 2 0.33 1.67 1.90 o -7 -5 2 4.94 7.20 1.72 o -6 -5 2 160.46 167.08 4.09 o -5 -5 2 153.60 152.87 3.73 o -4 -5 2 77.08 67.75 1.96 o -3 -5 2 145.28 135.76 3.02 o -2 -5 2 49.19 54.66 1.76 o -1 -5 2 461.14 526.50 43.55 o 0 -5 2 69.29 69.76 1.66 o 1 -5 2 1049.00 1227.20 21.33 o 2 -5 2 220.62 225.87 3.64 o 3 -5 2 58.08 52.77 1.86 o 4 -5 2 51.19 46.91 1.88 o 5 -5 2 208.96 196.96 4.19 o 6 -5 2 2.05 0.31 2.11 o -7 -4 2 28.60 29.69 2.09 o -6 -4 2 33.39 34.84 1.77 o -5 -4 2 40.27 42.48 1.80 o -4 -4 2 5.23 6.01 1.11 o -3 -4 2 23.75 21.41 1.09 o -2 -4 2 0.14 -0.04 1.11 o -1 -4 2 565.28 656.32 54.29 o 0 -4 2 894.11 1048.36 17.50 o 1 -4 2 319.31 394.61 4.95 o 2 -4 2 780.24 869.96 5.98 o 3 -4 2 41.59 49.08 1.37 o 4 -4 2 1168.68 1163.57 8.08 o 5 -4 2 18.23 18.31 1.58 o 6 -4 2 0.16 1.26 1.84 o 7 -4 2 1.46 0.00 2.12 o -7 -3 2 200.11 226.14 4.84 o -6 -3 2 53.32 58.75 2.05 o -5 -3 2 62.93 54.99 1.72 o -4 -3 2 47.61 36.73 1.26 o -3 -3 2 613.93 511.75 4.45 o -2 -3 2 2411.34 2256.92 8.32 o -1 -3 2 975.95 1132.19 84.64 o 0 -3 2 162.99 214.08 6.80 o 1 -3 2 6861.40 8482.52 145.67 o 2 -3 2 94.87 123.45 2.22 o 3 -3 2 228.83 264.03 3.40 o 4 -3 2 53.70 59.51 1.81 o 5 -3 2 2.86 18.64 1.52 o 6 -3 2 58.25 50.33 2.00 o 7 -3 2 174.36 175.45 4.35 o -8 -2 2 64.61 74.03 2.98 o -7 -2 2 10.87 7.48 1.63 o -6 -2 2 197.39 220.35 4.16 o -5 -2 2 45.84 40.34 1.52 o -4 -2 2 172.52 148.79 2.89 o -3 -2 2 3.83 1.84 0.72 o -2 -2 2 78.56 85.29 1.69 o -1 -2 2 202.62 198.61 10.94 o 0 -2 2 1995.70 2107.53 37.16 o 1 -2 2 151.39 205.13 3.67 o 2 -2 2 246.68 302.43 2.85 o 3 -2 2 1088.85 1217.03 6.30 o 4 -2 2 418.84 445.60 4.47 o 5 -2 2 14.80 20.80 1.31 o 6 -2 2 161.32 158.55 3.64 o 7 -2 2 185.97 173.30 4.07 o 8 -2 2 0.08 4.02 2.24 o -8 -1 2 2.23 6.76 1.70 o -7 -1 2 356.98 393.59 5.82 o -6 -1 2 23.98 26.04 1.57 o -5 -1 2 14.83 8.28 1.27 o -4 -1 2 27.94 20.99 1.26 o -3 -1 2 1263.53 1111.33 5.73 o -2 -1 2 750.59 694.06 3.86 o -1 -1 2 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