#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226274.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_2226274_Fobs loop_ _publ_author_name 'Yao, Ji-Yuan' _publ_section_title ; 3,5-Dicarboxy-2,6-dimethylpyridinium chloride dihydrate ; _journal_coeditor_code RZ2448 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1365 _journal_volume 66 _journal_year 2010 _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 98.109 _cell_angle_gamma 90.000 _cell_length_a 8.2301 _cell_length_b 10.7825 _cell_length_c 13.8815 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7797 _[local]_cod_data_source_file rz2448Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zh in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.32 _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 2 0 0 125.98 170.72 1.93 o 4 0 0 1.90 0.76 2.55 o 6 0 0 1859.47 1943.91 50.61 o 8 0 0 8.28 11.04 4.49 o 10 0 0 58.10 71.18 6.27 o 1 1 0 1881.67 1555.46 9.55 o 3 1 0 4797.36 4729.54 40.83 o 5 1 0 80.02 83.98 2.90 o 7 1 0 400.95 425.86 11.61 o 9 1 0 69.52 82.44 5.84 o 0 2 0 9479.31 8745.11 102.92 o 2 2 0 379.36 418.19 3.27 o 4 2 0 1078.39 975.94 8.09 o 6 2 0 264.22 254.60 7.27 o 8 2 0 36.93 47.35 4.48 o 10 2 0 17.17 13.86 3.98 o 1 3 0 198.47 241.30 2.77 o 3 3 0 3770.52 3512.15 20.10 o 5 3 0 0.33 5.10 1.83 o 7 3 0 51.04 41.48 2.94 o 9 3 0 30.43 23.01 4.30 o 0 4 0 4931.52 4649.99 32.92 o 2 4 0 1770.73 1716.17 12.20 o 4 4 0 1961.87 2047.24 14.99 o 6 4 0 492.34 534.37 9.60 o 8 4 0 85.36 67.49 4.85 o 10 4 0 27.64 17.68 4.63 o 1 5 0 675.30 713.36 6.95 o 3 5 0 1269.81 1282.70 7.41 o 5 5 0 17.03 17.04 1.99 o 7 5 0 66.92 67.28 4.76 o 9 5 0 5.87 2.96 3.12 o 0 6 0 1605.17 1624.47 12.74 o 2 6 0 122.64 130.21 2.84 o 4 6 0 85.66 82.82 2.65 o 6 6 0 14.48 10.90 3.39 o 8 6 0 1.58 3.73 1.59 o 1 7 0 0.25 4.37 1.75 o 3 7 0 1115.27 1128.15 15.33 o 5 7 0 10.58 15.90 2.65 o 7 7 0 0.01 8.46 7.13 o 9 7 0 8.58 6.33 3.68 o 0 8 0 1294.87 1316.74 25.28 o 2 8 0 110.85 95.55 2.81 o 4 8 0 42.31 37.69 2.45 o 6 8 0 554.08 577.27 23.11 o 8 8 0 40.75 38.73 4.28 o 1 9 0 364.81 317.27 6.68 o 3 9 0 369.57 359.49 11.99 o 5 9 0 91.86 91.54 5.26 o 7 9 0 48.07 50.24 5.32 o 0 10 0 449.34 405.86 16.79 o 2 10 0 10.32 8.37 2.57 o 4 10 0 29.71 25.81 3.57 o 6 10 0 1.36 6.23 2.29 o 1 11 0 17.84 20.74 2.62 o 3 11 0 53.21 54.38 4.26 o 5 11 0 5.58 4.80 2.39 o 0 12 0 100.44 95.49 9.03 o 2 12 0 2.65 1.98 2.18 o 4 12 0 0.69 1.74 3.43 o 1 13 0 14.32 6.99 3.06 o 3 13 0 55.70 49.10 4.12 o -9 1 1 7.70 5.69 2.89 o -7 1 1 21.92 18.82 2.46 o -5 1 1 567.83 646.02 5.71 o -3 1 1 427.51 436.80 4.75 o -1 1 1 2960.95 2708.81 11.60 o 1 1 1 892.35 728.77 3.83 o 3 1 1 853.51 852.44 5.75 o 5 1 1 5.85 7.10 1.92 o 7 1 1 62.71 57.07 3.37 o 9 1 1 7.32 7.78 2.39 o -10 2 1 21.39 19.33 2.77 o -8 2 1 22.88 29.92 3.16 o -6 2 1 304.27 304.24 6.12 o -4 2 1 1.16 4.61 1.78 o -2 2 1 443.02 449.99 3.31 o 0 2 1 1801.64 1626.09 8.34 o 2 2 1 3699.19 3530.32 17.93 o 4 2 1 202.48 172.63 2.80 o 6 2 1 71.92 79.87 3.00 o 8 2 1 39.56 29.12 3.72 o 10 2 1 4.50 9.43 3.31 o -9 3 1 0.14 2.34 3.98 o -7 3 1 278.59 281.36 6.37 o -5 3 1 2947.70 3261.77 29.03 o -3 3 1 183.63 185.75 2.62 o -1 3 1 142.52 102.28 1.67 o 1 3 1 14613.71 14202.58 78.85 o 3 3 1 55.04 48.42 1.45 o 5 3 1 43.92 40.44 2.42 o 7 3 1 517.13 530.47 12.43 o 9 3 1 42.95 41.00 4.94 o -10 4 1 3.83 5.13 2.26 o -8 4 1 20.32 21.35 2.97 o -6 4 1 0.06 1.28 1.67 o -4 4 1 674.61 636.92 4.57 o -2 4 1 313.64 368.68 3.33 o 0 4 1 1082.11 1167.97 8.44 o 2 4 1 604.20 621.22 4.58 o 4 4 1 17.52 14.78 1.98 o 6 4 1 163.67 171.36 4.25 o 8 4 1 0.70 -0.68 2.22 o -9 5 1 2.09 4.55 2.20 o -7 5 1 208.52 227.78 7.17 o -5 5 1 0.96 6.21 1.89 o -3 5 1 868.80 813.68 5.91 o -1 5 1 2926.08 2742.93 17.29 o 1 5 1 2869.82 3165.46 42.24 o 3 5 1 1625.65 1626.20 10.15 o 5 5 1 105.49 98.87 3.18 o 7 5 1 21.02 24.84 2.35 o 9 5 1 43.13 43.14 6.17 o -8 6 1 69.89 79.57 7.23 o -6 6 1 93.48 96.99 4.09 o -4 6 1 350.78 319.50 4.64 o -2 6 1 1160.90 1120.06 7.71 o 0 6 1 2073.73 2210.74 12.58 o 2 6 1 1051.22 1158.87 8.06 o 4 6 1 387.63 367.11 5.87 o 6 6 1 76.36 82.31 6.31 o 8 6 1 19.92 13.81 2.96 o -9 7 1 0.32 8.04 4.51 o -7 7 1 526.63 570.91 19.30 o -5 7 1 1456.68 1621.10 26.28 o -3 7 1 454.58 448.57 6.71 o -1 7 1 1211.69 1093.67 11.20 o 1 7 1 11.83 21.10 2.67 o 3 7 1 360.31 329.11 6.48 o 5 7 1 378.21 391.72 9.91 o 7 7 1 569.24 655.96 30.22 o -8 8 1 30.10 29.93 3.31 o -6 8 1 158.62 153.06 8.89 o -4 8 1 42.13 45.57 3.13 o -2 8 1 802.23 840.69 8.22 o 0 8 1 77.75 65.81 3.63 o 2 8 1 261.09 220.78 4.76 o 4 8 1 217.89 241.42 7.99 o 6 8 1 1.36 3.55 2.30 o 8 8 1 28.24 18.36 2.71 o -7 9 1 105.10 103.43 8.25 o -5 9 1 260.76 257.77 12.09 o -3 9 1 8.35 7.28 2.23 o -1 9 1 594.77 603.79 8.34 o 1 9 1 465.83 424.79 8.31 o 3 9 1 258.48 285.59 9.31 o 5 9 1 27.97 31.00 3.25 o 7 9 1 69.16 64.73 7.11 o -6 10 1 12.68 13.17 2.37 o -4 10 1 493.03 494.95 15.36 o -2 10 1 249.00 260.03 8.96 o 0 10 1 30.40 38.77 3.40 o 2 10 1 116.49 120.79 9.08 o 4 10 1 191.73 201.75 11.04 o 6 10 1 128.32 129.26 12.45 o -5 11 1 184.47 206.13 20.68 o -3 11 1 24.66 22.25 3.02 o -1 11 1 355.72 340.34 16.16 o 1 11 1 651.81 710.52 31.34 o 3 11 1 248.74 255.78 18.42 o 5 11 1 22.01 26.32 4.22 o -4 12 1 55.17 52.44 5.95 o -2 12 1 126.94 112.80 9.20 o 0 12 1 192.26 219.47 15.49 o 2 12 1 85.86 102.00 8.75 o 4 12 1 40.27 36.15 7.96 o -3 13 1 90.67 85.66 6.18 o -1 13 1 147.66 158.04 12.19 o 1 13 1 0.07 2.50 1.52 o 3 13 1 136.32 144.88 7.29 o -10 0 2 293.94 343.05 32.62 o -8 0 2 128.11 152.84 9.32 o -6 0 2 90.85 68.35 11.37 o -4 0 2 10943.25 10538.89 83.80 o -2 0 2 988.24 957.32 7.99 o 4 0 2 94.52 98.76 3.04 o 6 0 2 101.81 119.58 9.01 o 8 0 2 191.80 161.54 10.76 o 10 0 2 1.51 4.37 3.29 o -9 1 2 9.01 5.42 3.75 o -7 1 2 242.75 259.09 7.05 o -5 1 2 1759.28 1729.26 8.89 o -3 1 2 614.98 681.91 5.03 o -1 1 2 5656.69 5408.85 25.73 o 1 1 2 3137.62 3093.13 17.09 o 3 1 2 123.46 158.53 2.16 o 5 1 2 1494.00 1641.24 20.87 o 7 1 2 42.57 35.68 2.86 o 9 1 2 63.23 74.87 6.64 o -10 2 2 13.86 8.21 2.43 o -8 2 2 172.58 174.11 6.33 o -6 2 2 61.04 54.67 2.88 o -4 2 2 474.27 459.69 4.82 o -2 2 2 5538.99 5490.12 45.11 o 0 2 2 0.71 12.09 0.66 o 2 2 2 6798.17 6800.38 33.86 o 4 2 2 195.60 190.11 3.11 o 6 2 2 133.77 119.36 3.44 o 8 2 2 84.90 81.87 4.95 o 10 2 2 5.99 11.86 2.74 o -9 3 2 56.56 65.86 6.15 o -7 3 2 73.69 59.41 3.05 o -5 3 2 422.93 388.04 5.81 o -3 3 2 181.55 193.42 2.43 o -1 3 2 7626.63 7394.44 39.71 o 1 3 2 1325.12 1337.46 8.40 o 3 3 2 0.58 1.03 1.84 o 5 3 2 905.69 887.50 9.22 o 7 3 2 1.71 5.84 1.61 o 9 3 2 3.84 5.00 2.50 o -10 4 2 44.78 35.95 3.98 o -8 4 2 172.31 159.42 6.76 o -6 4 2 413.16 427.29 6.64 o -4 4 2 541.62 515.44 7.00 o -2 4 2 6209.51 6376.21 32.04 o 0 4 2 2140.44 2305.08 12.49 o 2 4 2 3259.78 3291.00 18.42 o 4 4 2 629.63 588.68 5.52 o 6 4 2 310.90 291.10 5.12 o 8 4 2 178.90 215.32 8.24 o -9 5 2 0.04 4.37 2.41 o -7 5 2 39.86 39.47 2.70 o -5 5 2 316.98 295.24 5.11 o -3 5 2 44.33 40.29 1.72 o -1 5 2 2469.55 2313.05 13.23 o 1 5 2 237.06 266.55 3.12 o 3 5 2 336.38 401.19 3.55 o 5 5 2 291.41 300.48 4.92 o 7 5 2 17.99 20.16 2.08 o 9 5 2 8.52 7.93 3.39 o -8 6 2 44.49 42.10 3.65 o -6 6 2 1.43 1.99 1.18 o -4 6 2 14.15 11.72 1.12 o -2 6 2 244.19 223.50 4.31 o 0 6 2 318.97 321.31 5.37 o 2 6 2 1142.88 1148.19 7.46 o 4 6 2 33.29 34.18 1.99 o 6 6 2 11.43 11.46 1.65 o 8 6 2 3.15 4.62 2.52 o -9 7 2 8.07 6.44 3.12 o -7 7 2 47.97 41.82 3.96 o -5 7 2 13.60 20.38 1.81 o -3 7 2 9.70 14.74 1.85 o -1 7 2 1549.56 1614.08 14.01 o 1 7 2 38.76 34.21 2.37 o 3 7 2 68.93 59.20 2.85 o 5 7 2 261.11 268.37 9.52 o 7 7 2 3.32 12.65 5.18 o -8 8 2 3.14 6.52 2.83 o -6 8 2 148.73 146.86 8.08 o -4 8 2 1727.23 1806.44 26.12 o -2 8 2 0.51 4.81 1.45 o 0 8 2 95.27 79.21 2.46 o 2 8 2 526.39 555.17 7.51 o 4 8 2 14.61 12.97 1.59 o 6 8 2 75.61 82.06 5.26 o 8 8 2 114.80 95.09 6.62 o -7 9 2 80.00 76.12 6.54 o -5 9 2 48.47 48.18 3.77 o -3 9 2 152.44 154.13 4.47 o -1 9 2 527.57 493.11 7.06 o 1 9 2 395.59 368.47 6.06 o 3 9 2 92.29 86.62 4.12 o 5 9 2 94.57 100.82 5.69 o 7 9 2 39.63 38.27 4.18 o -6 10 2 4.84 2.99 2.44 o -4 10 2 3.20 3.11 1.53 o -2 10 2 169.63 182.05 7.03 o 0 10 2 49.13 31.94 2.73 o 2 10 2 262.85 235.85 8.74 o 4 10 2 35.75 31.36 2.64 o 6 10 2 1.65 0.93 2.08 o -5 11 2 2.02 2.01 1.86 o -3 11 2 2.08 3.67 3.42 o -1 11 2 82.57 83.63 5.27 o 1 11 2 45.93 49.06 4.28 o 3 11 2 0.44 4.28 2.15 o 5 11 2 11.84 10.21 2.80 o -4 12 2 9.01 10.48 3.20 o -2 12 2 0.06 4.29 3.12 o 0 12 2 11.86 8.33 2.74 o 2 12 2 67.85 72.54 6.42 o 4 12 2 0.15 5.54 3.87 o -3 13 2 97.22 104.22 5.71 o -1 13 2 40.49 44.19 4.84 o 1 13 2 6.34 4.83 3.41 o 3 13 2 7.35 6.44 3.06 o -9 1 3 26.08 28.09 3.49 o -7 1 3 32.97 42.03 3.02 o -5 1 3 43.15 41.09 1.63 o -3 1 3 2129.87 2173.43 13.15 o -1 1 3 770.04 692.93 4.08 o 1 1 3 2934.13 2790.47 15.67 o 3 1 3 192.05 202.02 2.50 o 5 1 3 83.22 83.48 2.51 o 7 1 3 3.51 8.54 2.29 o 9 1 3 10.91 6.19 2.44 o -10 2 3 17.37 13.80 3.97 o -8 2 3 112.17 101.52 5.26 o -6 2 3 21.44 20.52 1.92 o -4 2 3 1975.66 2273.91 12.53 o -2 2 3 1677.52 1763.91 9.98 o 0 2 3 171.31 214.54 2.20 o 2 2 3 93.80 115.17 2.36 o 4 2 3 1348.68 1423.21 9.37 o 6 2 3 23.29 23.93 3.07 o 8 2 3 22.99 22.02 2.76 o -9 3 3 91.28 94.35 8.07 o -7 3 3 22.58 20.90 2.33 o -5 3 3 1248.20 1387.47 11.23 o -3 3 3 10596.71 11257.81 60.96 o -1 3 3 1442.88 1424.80 8.91 o 1 3 3 1062.10 890.43 6.03 o 3 3 3 2070.35 2132.67 18.78 o 5 3 3 31.77 26.43 1.88 o 7 3 3 72.51 85.86 3.49 o 9 3 3 75.89 56.08 5.04 o -10 4 3 0.01 4.56 2.03 o -8 4 3 19.57 25.55 2.43 o -6 4 3 63.82 68.54 3.28 o -4 4 3 18.58 14.61 1.27 o -2 4 3 955.29 850.15 7.02 o 0 4 3 169.81 223.77 2.95 o 2 4 3 407.87 371.00 3.75 o 4 4 3 103.32 96.21 3.21 o 6 4 3 12.85 18.66 2.58 o 8 4 3 15.65 16.36 2.83 o -9 5 3 9.50 9.52 3.34 o -7 5 3 50.87 50.23 3.03 o -5 5 3 443.01 440.81 7.14 o -3 5 3 78.19 78.22 2.53 o -1 5 3 1942.27 1830.51 15.23 o 1 5 3 961.74 840.58 5.92 o 3 5 3 218.63 240.18 3.27 o 5 5 3 282.78 328.77 6.37 o 7 5 3 9.04 2.54 1.74 o 9 5 3 14.92 15.20 3.23 o -8 6 3 151.95 161.35 9.87 o -6 6 3 293.47 302.55 8.47 o -4 6 3 259.76 271.14 4.49 o -2 6 3 353.77 354.40 3.61 o 0 6 3 1690.95 1617.80 7.32 o 2 6 3 1464.87 1593.65 10.51 o 4 6 3 453.11 472.38 10.57 o 6 6 3 94.47 97.24 4.11 o 8 6 3 2.04 5.27 2.09 o -9 7 3 28.22 39.61 8.44 o -7 7 3 1.09 2.46 1.89 o -5 7 3 2077.61 2198.65 37.12 o -3 7 3 2098.67 2188.69 20.48 o -1 7 3 139.56 134.01 4.90 o 1 7 3 1495.60 1425.90 32.98 o 3 7 3 0.82 1.48 1.15 o 5 7 3 68.65 66.45 3.54 o 7 7 3 161.09 184.56 12.79 o -8 8 3 52.54 39.39 3.94 o -6 8 3 146.06 171.47 9.51 o -4 8 3 629.40 639.37 11.62 o -2 8 3 231.28 237.00 13.82 o 0 8 3 838.24 878.06 11.29 o 2 8 3 37.11 36.85 2.30 o 4 8 3 227.22 212.50 6.77 o 6 8 3 25.80 23.89 2.96 o 8 8 3 1.11 2.14 2.88 o -7 9 3 0.05 4.75 2.50 o -5 9 3 330.29 366.11 14.70 o -3 9 3 531.37 529.24 13.14 o -1 9 3 0.70 3.64 1.60 o 1 9 3 704.88 688.44 8.29 o 3 9 3 217.38 201.06 7.42 o 5 9 3 76.41 88.84 5.43 o 7 9 3 13.51 14.39 3.00 o -6 10 3 213.14 224.27 16.47 o -4 10 3 4.64 5.86 1.99 o -2 10 3 1148.18 1207.09 34.97 o 0 10 3 196.38 228.49 9.27 o 2 10 3 0.73 -0.03 2.31 o 4 10 3 92.95 90.14 5.36 o 6 10 3 73.29 71.38 6.06 o -5 11 3 137.38 117.26 12.11 o -3 11 3 451.82 532.18 30.77 o -1 11 3 27.19 24.01 3.49 o 1 11 3 320.23 312.40 12.76 o 3 11 3 329.84 339.75 18.86 o 5 11 3 84.22 88.63 6.55 o -4 12 3 14.15 18.48 3.12 o -2 12 3 50.16 43.24 4.14 o 0 12 3 70.91 52.83 4.80 o 2 12 3 115.94 134.09 10.94 o 4 12 3 9.67 8.87 4.28 o -3 13 3 37.49 34.80 7.38 o -1 13 3 127.22 138.14 7.25 o 1 13 3 68.91 73.23 4.99 o -10 0 4 482.86 567.75 29.45 o -8 0 4 1002.14 1153.48 77.25 o -6 0 4 83.41 83.57 3.12 o -4 0 4 629.62 615.98 12.06 o -2 0 4 19970.13 19326.41 208.39 o 0 0 4 268.69 235.84 2.56 o 2 0 4 5382.16 5299.26 38.74 o 4 0 4 13967.86 15463.87 78.46 o 6 0 4 88.41 78.90 5.16 o 8 0 4 28.03 51.48 6.79 o -9 1 4 13.23 14.17 2.93 o -7 1 4 187.55 182.03 3.75 o -5 1 4 238.17 214.06 2.99 o -3 1 4 4111.12 4152.44 23.39 o -1 1 4 2636.84 2678.69 15.07 o 1 1 4 1734.85 1691.61 10.20 o 3 1 4 720.15 929.75 6.33 o 5 1 4 6.25 5.42 1.25 o 7 1 4 279.80 332.24 12.50 o 9 1 4 14.85 15.82 2.86 o -10 2 4 73.76 78.95 5.96 o -8 2 4 28.87 31.94 4.05 o -6 2 4 891.82 859.27 13.21 o -4 2 4 38.61 27.44 1.35 o -2 2 4 494.47 394.99 3.36 o 0 2 4 6472.90 6542.58 46.64 o 2 2 4 97.48 89.65 2.37 o 4 2 4 2014.83 2243.71 16.33 o 6 2 4 79.06 82.33 3.89 o 8 2 4 14.64 17.91 2.64 o -9 3 4 46.93 38.23 4.15 o -7 3 4 166.73 164.96 5.01 o -5 3 4 156.10 144.11 3.88 o -3 3 4 1710.25 1556.06 9.27 o -1 3 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