#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210929.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_2210929_Fobs loop_ _publ_author_name 'Yang, De-Jun' 'Qu, Shao-Hua' _publ_section_title ; Bis(2-aminopyridinium) 5-sulfonatosalicylate ; _journal_coeditor_code CI2184 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5127 _journal_page_last o5129 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.033 _cell_angle_gamma 90.000 _cell_length_a 26.9400 _cell_length_b 7.4569 _cell_length_c 19.4368 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7633 _[local]_cod_data_source_file ci2184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060925bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.98 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 75672.84 82539.48 1814.81 o 6 0 0 2347.11 2063.47 66.06 o 8 0 0 104004.17 109169.02 2399.86 o 10 0 0 368.97 411.29 30.51 o 12 0 0 3521.20 3403.07 115.48 o 14 0 0 1.64 4.73 9.92 o 16 0 0 1757.97 2004.28 91.69 o 18 0 0 3929.14 3911.53 144.47 o 20 0 0 356.22 334.10 46.68 o 22 0 0 3.56 -1.07 14.95 o 24 0 0 56.22 41.80 24.56 o 26 0 0 72.36 100.08 32.65 o 28 0 0 128.44 154.69 43.17 o 30 0 0 25.54 115.48 37.07 o 32 0 0 39.67 11.29 25.02 o 34 0 0 7.40 20.86 21.81 o 1 1 0 3676.40 4462.85 61.20 o 3 1 0 47469.84 48319.50 484.23 o 5 1 0 105136.47 110734.97 1230.01 o 7 1 0 271.35 321.31 9.96 o 9 1 0 33472.30 35210.10 397.60 o 11 1 0 2026.89 2114.04 42.67 o 13 1 0 11163.72 11112.36 162.47 o 15 1 0 853.75 874.55 27.45 o 17 1 0 1137.28 1091.82 97.03 o 19 1 0 84.32 80.05 24.79 o 21 1 0 4059.36 3880.97 109.08 o 23 1 0 246.92 291.76 34.08 o 25 1 0 129.35 184.61 28.69 o 27 1 0 125.57 143.88 56.37 o 29 1 0 138.57 204.68 35.62 o 31 1 0 0.00 -8.84 17.76 o 33 1 0 43.79 103.02 24.20 o 0 2 0 37472.07 41744.67 640.95 o 2 2 0 2763.64 2908.96 53.95 o 4 2 0 15792.58 15611.74 164.55 o 6 2 0 38230.35 40895.34 378.04 o 8 2 0 4261.38 3559.75 47.57 o 10 2 0 3975.95 4174.39 56.15 o 12 2 0 14.56 33.53 5.68 o 14 2 0 4687.34 4711.38 64.85 o 16 2 0 2433.32 2505.55 50.07 o 18 2 0 4335.41 4240.71 91.21 o 20 2 0 1080.63 1058.28 41.85 o 22 2 0 2130.65 2016.80 63.46 o 24 2 0 200.48 192.90 26.27 o 26 2 0 463.10 440.71 36.94 o 28 2 0 354.09 389.76 55.48 o 30 2 0 86.92 115.57 23.60 o 32 2 0 6.56 59.31 19.68 o 1 3 0 1559.45 1386.88 21.70 o 3 3 0 8966.60 10397.52 119.05 o 5 3 0 543.80 463.47 11.90 o 7 3 0 22.37 20.63 4.03 o 9 3 0 1272.26 1362.83 24.81 o 11 3 0 297.61 245.45 12.21 o 13 3 0 5682.58 5621.20 76.17 o 15 3 0 26.88 18.77 7.56 o 17 3 0 4869.63 4737.07 81.64 o 19 3 0 8.92 21.04 10.75 o 21 3 0 1259.59 1312.97 49.01 o 23 3 0 2.82 -4.13 11.29 o 25 3 0 1593.70 1664.46 61.28 o 27 3 0 741.96 642.63 70.40 o 29 3 0 308.85 291.24 42.12 o 31 3 0 34.11 55.07 23.96 o 0 4 0 3057.60 3246.63 60.69 o 2 4 0 19.31 43.86 7.58 o 4 4 0 735.81 693.76 19.97 o 6 4 0 2091.79 2348.88 41.68 o 8 4 0 592.78 629.73 17.83 o 10 4 0 3123.16 2934.06 56.77 o 12 4 0 1723.15 1688.92 43.78 o 14 4 0 48.62 75.16 12.03 o 16 4 0 2131.10 2226.68 62.12 o 18 4 0 3670.29 3674.30 86.46 o 20 4 0 6163.99 5966.13 158.31 o 22 4 0 94.21 107.40 24.99 o 24 4 0 57.43 75.26 36.99 o 26 4 0 186.89 199.72 35.94 o 28 4 0 275.04 277.79 41.05 o 30 4 0 19.10 51.46 67.73 o 1 5 0 1631.78 1562.83 51.99 o 3 5 0 3780.03 3793.61 71.15 o 5 5 0 507.13 506.69 20.61 o 7 5 0 3603.37 3451.23 58.63 o 9 5 0 2887.05 2862.85 53.00 o 11 5 0 8722.40 8254.81 124.47 o 13 5 0 150.29 209.27 22.48 o 15 5 0 4211.81 3995.31 92.74 o 17 5 0 341.93 378.14 32.03 o 19 5 0 564.40 534.62 79.56 o 21 5 0 1019.05 923.26 64.70 o 23 5 0 48.30 55.29 23.41 o 25 5 0 327.97 307.62 44.14 o 27 5 0 0.01 25.28 20.32 o 29 5 0 138.61 200.31 54.31 o 0 6 0 8236.74 7903.72 210.22 o 2 6 0 28.89 11.92 9.80 o 4 6 0 4641.24 4312.64 83.89 o 6 6 0 91.44 89.76 14.63 o 8 6 0 677.39 703.39 56.32 o 10 6 0 596.64 479.73 34.55 o 12 6 0 2425.99 2145.90 83.78 o 14 6 0 220.19 249.25 26.63 o 16 6 0 369.30 309.38 55.48 o 18 6 0 24.52 35.23 14.97 o 20 6 0 373.42 360.64 43.34 o 22 6 0 100.59 153.58 32.76 o 24 6 0 98.37 121.85 31.26 o 26 6 0 132.96 190.15 37.82 o 1 7 0 265.96 281.93 24.84 o 3 7 0 155.96 131.55 32.67 o 5 7 0 34.80 71.44 17.35 o 7 7 0 544.96 515.06 38.89 o 9 7 0 560.30 634.21 43.35 o 11 7 0 46.43 61.80 18.02 o 13 7 0 236.51 306.47 31.67 o 15 7 0 158.20 127.67 31.43 o 17 7 0 604.97 654.68 89.70 o 19 7 0 51.40 68.04 37.07 o 21 7 0 137.47 182.61 57.36 o 23 7 0 37.65 95.35 46.07 o 0 8 0 1301.14 1125.25 91.38 o 2 8 0 11.20 41.22 20.01 o 4 8 0 587.85 505.66 42.36 o 6 8 0 145.23 198.16 29.60 o 8 8 0 184.79 239.26 51.83 o 10 8 0 1.99 44.15 18.27 o 12 8 0 0.19 24.31 17.86 o 14 8 0 156.56 161.01 33.87 o 16 8 0 5.05 -3.80 40.73 o 18 8 0 254.31 310.53 47.26 o 1 9 0 2.58 56.23 21.68 o 3 9 0 6.35 7.57 21.59 o 5 9 0 202.10 199.16 63.46 o 7 9 0 64.63 92.36 34.86 o 9 9 0 518.72 590.98 60.20 o 11 9 0 4.73 17.12 19.72 o 13 9 0 232.38 282.30 44.76 o -33 1 1 1.73 46.29 18.76 o -31 1 1 34.19 71.00 23.02 o -29 1 1 2.28 17.21 17.76 o -27 1 1 4.67 34.23 20.52 o -25 1 1 165.93 175.80 28.33 o -23 1 1 81.12 95.82 21.13 o -21 1 1 348.60 400.87 57.44 o -19 1 1 2092.30 1933.41 105.34 o -17 1 1 40.82 49.87 14.42 o -15 1 1 2405.46 2498.43 50.59 o -13 1 1 0.19 3.75 4.31 o -11 1 1 6072.23 6485.98 100.37 o -9 1 1 1741.64 1785.64 29.20 o -7 1 1 18440.08 20493.18 234.60 o -5 1 1 3693.91 3920.96 46.41 o -3 1 1 5228.22 4952.77 89.56 o -1 1 1 719.61 923.02 12.75 o 1 1 1 10585.91 11290.62 132.71 o 3 1 1 15181.10 16294.71 153.39 o 5 1 1 6123.60 6047.51 68.32 o 7 1 1 51942.10 54928.60 549.44 o 9 1 1 4519.35 4564.96 61.96 o 11 1 1 690.86 603.78 15.09 o 13 1 1 347.72 340.72 29.75 o 15 1 1 2968.53 2905.73 66.63 o 17 1 1 346.76 347.85 44.09 o 19 1 1 40.26 33.59 27.84 o 21 1 1 22.24 23.80 14.28 o 23 1 1 55.56 103.40 26.93 o 25 1 1 376.70 425.00 43.58 o 27 1 1 21.32 31.31 17.75 o 29 1 1 3.05 15.34 14.70 o 31 1 1 22.42 32.94 18.00 o 33 1 1 19.55 26.39 29.52 o -32 2 1 1.33 28.01 18.16 o -30 2 1 16.42 -14.30 14.30 o -28 2 1 18.78 38.43 15.96 o -26 2 1 1.00 36.66 13.49 o -24 2 1 143.11 126.31 24.78 o -22 2 1 266.75 235.50 63.84 o -20 2 1 57.28 69.85 18.06 o -18 2 1 146.85 239.23 26.71 o -16 2 1 244.79 234.98 17.41 o -14 2 1 15.84 15.26 6.32 o -12 2 1 80.56 91.17 8.55 o -10 2 1 543.99 601.48 17.38 o -8 2 1 668.34 828.64 18.60 o -6 2 1 64.62 64.73 5.92 o -4 2 1 3017.39 3316.96 49.50 o -2 2 1 33.62 33.51 4.16 o 0 2 1 4165.05 4511.30 49.00 o 2 2 1 1854.05 1783.56 27.54 o 4 2 1 4356.17 5010.53 66.34 o 6 2 1 42.31 88.81 6.95 o 8 2 1 694.82 725.11 17.25 o 10 2 1 2334.91 2524.09 45.92 o 12 2 1 9767.58 10342.10 120.30 o 14 2 1 473.96 422.98 17.43 o 16 2 1 3282.79 2988.78 56.68 o 18 2 1 28.55 42.62 12.15 o 20 2 1 2747.60 2540.78 69.22 o 22 2 1 6.04 10.81 11.09 o 24 2 1 20.70 12.25 22.02 o 26 2 1 39.40 32.21 14.82 o 28 2 1 335.40 304.69 42.22 o 30 2 1 6.45 12.37 16.73 o 32 2 1 53.15 91.47 30.54 o -31 3 1 178.13 221.20 60.26 o -29 3 1 111.36 90.28 27.92 o -27 3 1 14.24 33.73 19.44 o -25 3 1 395.47 481.86 38.09 o -23 3 1 12.03 10.88 12.00 o -21 3 1 199.54 223.68 24.67 o -19 3 1 241.04 223.58 23.12 o -17 3 1 234.17 235.88 18.28 o -15 3 1 34.51 32.11 9.14 o -13 3 1 283.51 292.08 15.18 o -11 3 1 1079.36 1049.89 29.34 o -9 3 1 1283.18 1340.05 26.75 o -7 3 1 823.59 750.54 18.25 o -5 3 1 647.70 706.57 21.37 o -3 3 1 3534.87 3612.43 50.64 o -1 3 1 14042.41 15474.61 152.10 o 1 3 1 10132.62 10990.63 182.13 o 3 3 1 4444.77 4705.38 62.29 o 5 3 1 1726.79 1840.63 27.03 o 7 3 1 2491.82 2531.75 58.24 o 9 3 1 694.60 781.66 17.93 o 11 3 1 505.43 550.55 17.51 o 13 3 1 104.42 124.53 10.90 o 15 3 1 81.76 84.28 12.35 o 17 3 1 198.33 174.13 16.43 o 19 3 1 14.55 14.81 11.80 o 21 3 1 867.65 856.83 42.23 o 23 3 1 36.67 63.81 16.88 o 25 3 1 41.47 25.53 18.74 o 27 3 1 756.25 753.65 64.24 o 29 3 1 11.36 3.52 18.06 o 31 3 1 4.18 -18.67 20.67 o -30 4 1 4.12 20.07 23.41 o -28 4 1 154.27 103.92 28.43 o -26 4 1 277.63 267.97 47.52 o -24 4 1 2.19 7.53 16.25 o -22 4 1 552.21 596.13 55.07 o -20 4 1 1001.25 962.81 83.75 o -18 4 1 49.17 76.87 15.26 o -16 4 1 56.03 52.00 18.22 o -14 4 1 490.77 511.90 23.50 o -12 4 1 301.46 349.08 15.60 o -10 4 1 2888.71 2872.04 43.47 o -8 4 1 188.24 211.66 11.32 o -6 4 1 298.65 256.19 11.07 o -4 4 1 4484.08 4874.59 68.19 o -2 4 1 46.05 47.34 7.58 o 0 4 1 231.64 280.08 15.86 o 2 4 1 1024.59 1110.37 25.83 o 4 4 1 53.58 78.05 8.78 o 6 4 1 2939.75 2978.02 49.22 o 8 4 1 281.22 313.44 26.53 o 10 4 1 56.32 60.21 8.42 o 12 4 1 323.02 374.67 22.05 o 14 4 1 36.03 42.94 14.67 o 16 4 1 684.36 704.69 42.64 o 18 4 1 1758.16 1805.44 75.34 o 20 4 1 1.31 -4.96 16.40 o 22 4 1 144.06 133.19 27.67 o 24 4 1 5.15 15.35 17.04 o 26 4 1 341.14 387.71 103.97 o 28 4 1 20.29 29.92 22.31 o 30 4 1 197.42 100.94 27.88 o -29 5 1 8.09 -0.61 31.43 o -27 5 1 3.74 19.07 20.72 o -25 5 1 22.10 10.99 26.16 o -23 5 1 19.65 37.52 20.52 o -21 5 1 13.88 4.76 17.66 o -19 5 1 329.80 319.45 53.47 o -17 5 1 197.53 207.89 24.75 o -15 5 1 470.12 527.78 36.94 o -13 5 1 1643.58 1583.35 39.03 o -11 5 1 1150.33 1058.75 34.47 o -9 5 1 2.04 12.54 7.45 o -7 5 1 288.64 328.05 18.52 o -5 5 1 375.95 427.97 19.26 o -3 5 1 535.85 470.81 26.36 o -1 5 1 925.40 824.27 29.56 o 1 5 1 19.07 22.94 8.58 o 3 5 1 319.91 307.85 20.40 o 5 5 1 2397.21 2283.85 44.07 o 7 5 1 483.54 548.89 37.92 o 9 5 1 746.99 726.33 24.84 o 11 5 1 537.79 571.79 45.27 o 13 5 1 597.02 608.02 35.99 o 15 5 1 81.70 67.39 15.94 o 17 5 1 31.33 28.44 13.84 o 19 5 1 191.68 226.66 33.99 o 21 5 1 372.54 426.56 104.96 o 23 5 1 94.40 112.98 27.23 o 25 5 1 0.19 2.09 17.90 o 27 5 1 40.51 40.75 60.95 o 29 5 1 5.62 50.80 32.95 o -26 6 1 79.23 84.59 28.50 o -24 6 1 74.80 105.83 50.04 o -22 6 1 0.43 -3.94 43.02 o -20 6 1 36.61 42.97 23.67 o -18 6 1 0.81 16.87 14.04 o -16 6 1 167.19 146.85 29.11 o -14 6 1 120.54 168.01 25.09 o -12 6 1 14.60 24.74 12.53 o -10 6 1 383.16 439.33 34.43 o -8 6 1 2107.34 2014.59 53.55 o -6 6 1 1480.77 1386.86 46.31 o -4 6 1 4384.12 4057.84 108.82 o -2 6 1 231.43 227.60 20.89 o 0 6 1 1389.04 1225.07 39.67 o 2 6 1 115.41 162.35 17.97 o 4 6 1 1390.18 1419.45 42.82 o 6 6 1 104.08 80.44 16.72 o 8 6 1 1448.65 1408.53 60.56 o 10 6 1 73.07 75.95 17.26 o 12 6 1 114.55 101.32 25.44 o 14 6 1 30.31 54.00 14.94 o 16 6 1 36.63 26.31 13.38 o 18 6 1 134.34 147.78 23.86 o 20 6 1 1.21 24.17 21.66 o 22 6 1 23.87 24.26 22.65 o 24 6 1 3.58 5.76 20.71 o 26 6 1 38.08 55.99 40.12 o -23 7 1 177.44 7.17 34.17 o -21 7 1 0.06 -15.26 30.36 o -19 7 1 1.32 9.76 29.44 o -17 7 1 12.53 30.90 21.82 o -15 7 1 105.40 110.28 26.92 o -13 7 1 109.36 102.84 27.30 o -11 7 1 9.35 22.44 14.39 o -9 7 1 39.16 77.38 17.85 o -7 7 1 519.29 535.47 40.36 o -5 7 1 161.35 153.82 22.68 o -3 7 1 53.24 53.70 14.18 o -1 7 1 687.18 683.78 37.10 o 1 7 1 565.41 657.79 43.55 o 3 7 1 639.45 684.72 44.65 o 5 7 1 1492.21 1318.72 54.04 o 7 7 1 34.04 17.40 14.40 o 9 7 1 294.72 405.64 37.75 o 11 7 1 72.05 70.04 19.38 o 13 7 1 366.56 326.66 33.86 o 15 7 1 25.48 52.79 24.30 o 17 7 1 434.52 553.49 56.50 o 19 7 1 53.11 44.09 34.63 o 21 7 1 0.10 25.93 34.63 o -18 8 1 5.01 -0.27 22.87 o -16 8 1 8.80 -16.71 22.81 o -14 8 1 74.88 112.27 30.66 o -12 8 1 95.16 102.07 23.06 o -10 8 1 35.98 64.11 19.88 o -8 8 1 107.29 89.85 21.03 o -6 8 1 85.88 66.81 19.78 o -4 8 1 15.19 11.37 16.92 o -2 8 1 107.46 120.05 43.86 o 0 8 1 10.79 12.82 25.32 o 2 8 1 199.84 170.41 26.64 o 4 8 1 18.26 44.00 16.57 o 6 8 1 115.42 185.96 44.62 o 8 8 1 103.20 111.06 23.01 o 10 8 1 48.58 4.11 16.09 o 12 8 1 3.12 21.48 41.86 o 14 8 1 0.81 51.34 25.36 o 16 8 1 35.85 44.73 30.66 o 18 8 1 23.63 47.63 26.95 o -13 9 1 4.19 38.43 25.19 o -11 9 1 1.83 27.38 41.72 o -9 9 1 235.45 397.82 48.68 o -7 9 1 0.02 4.50 18.77 o -5 9 1 5.45 4.54 20.32 o -3 9 1 3.43 51.10 23.82 o -1 9 1 1.28 77.00 39.21 o 1 9 1 28.55 57.83 36.69 o 3 9 1 31.62 25.02 21.09 o 5 9 1 41.49 46.88 24.88 o 7 9 1 3.12 0.48 17.91 o 9 9 1 11.69 75.92 22.25 o 11 9 1 107.79 74.25 31.70 o -34 0 2 143.70 222.27 53.39 o -32 0 2 121.88 140.96 46.38 o -30 0 2 513.26 493.98 72.92 o -28 0 2 23.16 45.77 28.38 o -26 0 2 1138.06 985.36 78.72 o -24 0 2 1388.58 1407.94 90.31 o -22 0 2 104.40 123.27 32.04 o -20 0 2 29.13 15.71 17.09 o -18 0 2 7974.00 7899.04 237.99 o -16 0 2 335.43 293.98 38.14 o -14 0 2 2.49 13.58 12.05 o -12 0 2 6292.88 5817.57 169.64 o -10 0 2 1901.03 2131.55 83.22 o -8 0 2 26724.77 27743.18 444.28 o -6 0 2 56517.63 57010.66 894.42 o -4 0 2 22337.14 24171.13 385.86 o -2 0 2 5329.55 5715.16 169.11 o 0 0 2 11732.63 12157.79 278.72 o 2 0 2 12297.16 12593.47 206.13 o 4 0 2 9.50 -4.84 4.84 o 6 0 2 25750.85 25096.57 402.90 o 8 0 2 13970.52 15821.94 261.70 o 10 0 2 13653.72 14278.92 240.20 o 12 0 2 100.57 93.89 9.42 o 14 0 2 2128.95 2079.66 58.51 o 16 0 2 50.51 34.02 17.70 o 18 0 2 2038.40 2020.30 98.25 o 20 0 2 6.05 -1.22 16.17 o 22 0 2 26.27 26.09 22.58 o 24 0 2 1007.69 909.54 75.36 o 26 0 2 8.58 -15.87 19.68 o 28 0 2 0.32 8.12 16.05 o 30 0 2 88.99 79.68 26.13 o 32 0 2 210.34 226.85 59.50 o -33 1 2 3.63 13.33 34.63 o -31 1 2 209.58 251.51 48.21 o -29 1 2 16.78 53.03 20.29 o -27 1 2 805.51 884.57 144.01 o -25 1 2 69.97 55.81 45.31 o -23 1 2 832.92 834.58 47.40 o -21 1 2 1623.76 1597.10 63.91 o -19 1 2 97.39 77.00 17.07 o -17 1 2 2237.41 2256.14 128.53 o -15 1 2 184.52 173.75 13.12 o -13 1 2 837.93 852.80 31.42 o -11 1 2 3937.87 4009.06 75.28 o -9 1 2 1359.36 1200.74 22.65 o -7 1 2 28111.67 29904.67 303.85 o -5 1 2 4722.67 4845.04 63.12 o -3 1 2 25032.69 26468.46 561.25 o 1 1 2 5226.49 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