#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228860.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_2228860_Fobs loop_ _publ_author_name 'Cai, Hong-Ling' 'Dai, Jing' _publ_section_title ; 2,4,6-Trimethylpyridinium dihydrogen phosphate ; _journal_coeditor_code RZ2528 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o72 _journal_volume 67 _journal_year 2011 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.990 _cell_angle_gamma 90.000 _cell_length_a 8.6323 _cell_length_b 6.7133 _cell_length_c 8.6841 _exptl_crystal_F_000 226.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file rz2528Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 R = New: P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.81 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 77.61 95.82 1.33 o 3 0 0 415.48 464.80 5.97 o 4 0 0 558.44 609.13 9.69 o 5 0 0 466.99 482.32 10.68 o 6 0 0 120.21 129.31 3.68 o 7 0 0 144.72 141.77 3.60 o 8 0 0 36.18 33.80 3.29 o 9 0 0 10.44 10.17 1.37 o 10 0 0 191.47 193.01 7.94 o 11 0 0 8.55 9.69 1.71 o 1 1 0 1552.37 1465.06 12.40 o 2 1 0 1567.69 1757.06 14.21 o 3 1 0 207.91 237.45 3.53 o 4 1 0 98.68 100.97 1.39 o 5 1 0 140.24 166.66 2.40 o 6 1 0 111.22 118.85 2.07 o 7 1 0 101.73 89.43 1.89 o 8 1 0 206.48 197.29 4.07 o 9 1 0 34.30 36.56 1.71 o 10 1 0 4.05 5.95 0.89 o 1 2 0 95.44 108.68 1.92 o 2 2 0 1093.26 1194.39 16.90 o 3 2 0 142.45 151.54 1.71 o 4 2 0 485.75 501.95 5.75 o 5 2 0 1271.02 1266.00 15.75 o 6 2 0 302.81 306.59 4.35 o 7 2 0 14.61 16.69 0.85 o 8 2 0 5.29 5.96 0.67 o 9 2 0 7.21 8.38 0.94 o 10 2 0 60.60 68.51 2.94 o 1 3 0 1.68 2.01 0.17 o 2 3 0 84.25 74.31 2.61 o 3 3 0 346.89 320.85 3.72 o 4 3 0 565.11 555.64 7.00 o 5 3 0 54.64 52.34 1.45 o 6 3 0 307.68 303.95 4.71 o 7 3 0 183.60 184.80 3.93 o 8 3 0 82.68 85.41 2.39 o 9 3 0 0.05 0.34 0.51 o 10 3 0 6.40 6.34 1.01 o 0 4 0 3698.46 3591.56 54.06 o 1 4 0 0.03 1.44 0.32 o 2 4 0 231.75 234.40 8.09 o 3 4 0 5.25 7.54 0.32 o 4 4 0 224.53 214.34 3.12 o 5 4 0 431.20 424.82 7.19 o 6 4 0 114.18 105.93 2.01 o 7 4 0 11.93 13.36 0.83 o 8 4 0 0.05 0.26 0.67 o 9 4 0 1.87 4.20 1.43 o 1 5 0 228.04 237.99 3.98 o 2 5 0 199.34 196.71 3.54 o 3 5 0 16.31 12.12 0.81 o 4 5 0 15.48 14.18 0.89 o 5 5 0 32.33 26.94 1.27 o 6 5 0 19.03 17.28 1.15 o 7 5 0 12.50 13.33 1.14 o 8 5 0 74.05 76.26 2.94 o 9 5 0 18.28 19.37 1.94 o 0 6 0 1479.46 1479.86 55.23 o 1 6 0 2.92 2.35 0.67 o 2 6 0 15.38 20.16 1.38 o 3 6 0 9.96 9.48 0.86 o 4 6 0 51.44 46.62 1.51 o 5 6 0 61.70 63.09 1.95 o 6 6 0 31.17 32.86 1.78 o 7 6 0 23.92 24.28 1.71 o 1 7 0 28.56 26.59 1.62 o 2 7 0 34.22 33.92 1.66 o 3 7 0 11.19 11.89 1.05 o 4 7 0 28.76 30.11 1.54 o 5 7 0 5.84 9.05 2.30 o 6 7 0 17.86 19.25 1.95 o 0 8 0 252.06 238.25 10.96 o 1 8 0 1.96 3.09 1.16 o 2 8 0 37.79 40.31 2.13 o 3 8 0 5.40 8.53 1.17 o 4 8 0 23.46 21.52 2.10 o -11 0 1 46.44 47.87 3.71 o -10 0 1 29.32 23.10 1.95 o -9 0 1 56.12 43.83 2.34 o -8 0 1 22.91 24.16 1.21 o -7 0 1 213.92 186.64 5.33 o -6 0 1 0.98 3.23 0.63 o -5 0 1 8.10 12.44 1.57 o -4 0 1 124.65 115.29 1.95 o -3 0 1 1393.68 1273.37 15.95 o -2 0 1 277.30 214.46 4.90 o -1 0 1 2045.49 1697.35 15.88 o 2 0 1 315.47 281.32 4.09 o 3 0 1 803.32 952.71 14.80 o 4 0 1 210.88 186.28 2.84 o 5 0 1 0.61 0.66 0.30 o 6 0 1 131.68 109.23 2.35 o 7 0 1 334.76 308.15 13.68 o 8 0 1 231.35 214.23 7.57 o 9 0 1 8.86 8.77 1.30 o 10 0 1 16.53 18.46 2.01 o -11 1 1 58.99 55.85 2.87 o -10 1 1 14.68 13.63 1.07 o 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2 1 135.92 136.66 3.49 o 8 2 1 41.51 37.84 2.18 o 9 2 1 2.83 3.64 0.77 o 10 2 1 0.04 0.75 0.76 o -10 3 1 14.30 13.85 1.19 o -9 3 1 0.04 -0.12 0.95 o -8 3 1 19.14 18.38 0.99 o -7 3 1 793.86 781.99 18.59 o -6 3 1 157.79 151.72 5.10 o -5 3 1 200.46 202.47 5.77 o -4 3 1 0.15 3.72 0.28 o -3 3 1 73.39 85.70 1.22 o -2 3 1 162.51 148.63 2.74 o -1 3 1 54.58 57.22 0.75 o 0 3 1 270.65 274.03 4.02 o 1 3 1 761.91 833.81 12.04 o 2 3 1 355.77 394.94 4.18 o 3 3 1 363.31 411.55 4.64 o 4 3 1 73.54 65.54 1.13 o 5 3 1 251.37 258.53 5.23 o 6 3 1 17.66 18.45 0.84 o 7 3 1 5.97 6.89 0.64 o 8 3 1 20.52 20.54 1.06 o 9 3 1 4.32 3.87 0.80 o 10 3 1 5.86 6.95 1.63 o -9 4 1 17.09 15.03 1.04 o -8 4 1 64.63 61.76 1.91 o -7 4 1 21.51 25.11 1.10 o -6 4 1 10.48 13.22 0.64 o -5 4 1 101.75 98.81 1.88 o -4 4 1 133.58 129.39 2.42 o -3 4 1 90.72 104.38 1.76 o -2 4 1 5.49 8.23 0.34 o -1 4 1 319.58 363.79 5.15 o 0 4 1 57.45 60.23 1.13 o 1 4 1 885.74 872.89 34.93 o 2 4 1 383.18 365.65 5.73 o 3 4 1 0.46 1.08 0.34 o 4 4 1 19.15 25.16 0.64 o 5 4 1 115.96 109.22 1.87 o 6 4 1 140.93 138.28 3.62 o 7 4 1 75.56 74.29 2.16 o 8 4 1 39.13 38.11 1.77 o 9 4 1 2.36 2.57 1.20 o -9 5 1 22.66 22.62 2.11 o -8 5 1 0.03 -0.09 0.67 o -7 5 1 240.10 239.12 6.54 o -6 5 1 0.03 -0.45 0.45 o -5 5 1 73.99 67.55 2.05 o -4 5 1 106.86 83.32 2.49 o -3 5 1 1.60 1.09 0.27 o -2 5 1 247.70 231.58 3.94 o -1 5 1 165.34 160.47 2.69 o 0 5 1 132.92 142.03 2.63 o 1 5 1 2.57 2.63 0.44 o 2 5 1 2.11 2.57 0.97 o 3 5 1 83.46 92.96 2.63 o 4 5 1 17.77 17.77 0.85 o 5 5 1 59.92 61.81 1.71 o 6 5 1 6.03 6.62 0.93 o 7 5 1 8.30 11.48 1.20 o 8 5 1 20.87 19.35 1.55 o -8 6 1 9.76 10.02 1.28 o -7 6 1 39.39 39.76 2.03 o -6 6 1 1.01 1.52 0.61 o -5 6 1 5.55 7.38 0.73 o -4 6 1 28.30 25.35 1.73 o -3 6 1 115.10 117.15 3.33 o -2 6 1 15.32 14.16 0.99 o -1 6 1 157.03 160.41 4.14 o 0 6 1 11.85 13.64 1.98 o 1 6 1 408.30 410.98 9.50 o 2 6 1 38.30 36.54 1.67 o 3 6 1 22.98 21.78 1.52 o 4 6 1 9.43 13.14 1.16 o 5 6 1 9.61 9.08 1.00 o 6 6 1 43.94 44.08 2.07 o 7 6 1 59.88 62.45 2.91 o -6 7 1 3.49 3.19 1.19 o -5 7 1 23.37 21.80 1.46 o -4 7 1 12.16 7.48 0.96 o -3 7 1 6.56 7.74 0.97 o -2 7 1 67.36 67.47 2.52 o -1 7 1 21.04 22.01 1.35 o 0 7 1 25.69 29.55 2.03 o 1 7 1 7.33 12.06 2.39 o 2 7 1 1.10 3.17 1.31 o 3 7 1 47.88 45.91 2.03 o 4 7 1 0.01 0.63 0.63 o 5 7 1 37.04 34.51 2.17 o 6 7 1 0.00 0.37 0.96 o -4 8 1 19.13 21.56 1.62 o -3 8 1 7.66 6.68 1.06 o -2 8 1 3.47 5.66 0.99 o -1 8 1 45.51 42.80 2.32 o 0 8 1 10.31 9.30 1.39 o 1 8 1 92.89 91.32 3.40 o 2 8 1 39.53 39.26 2.13 o 3 8 1 1.79 1.58 0.87 o 4 8 1 1.15 0.27 0.97 o -11 0 2 11.11 12.52 2.52 o -10 0 2 3.92 5.55 1.10 o -9 0 2 55.76 49.37 1.92 o -8 0 2 69.14 70.65 2.20 o -7 0 2 93.16 103.17 2.66 o -6 0 2 19.02 24.36 0.88 o -5 0 2 564.87 609.48 10.11 o -4 0 2 1.43 1.45 0.23 o -3 0 2 276.78 293.62 3.59 o -2 0 2 2243.44 2059.62 13.76 o -1 0 2 0.49 0.63 0.18 o 0 0 2 762.53 305.59 5.43 o 1 0 2 764.90 752.90 8.13 o 2 0 2 30.29 32.67 1.17 o 3 0 2 66.54 94.72 1.75 o 4 0 2 5.32 5.74 0.84 o 5 0 2 72.85 65.91 4.42 o 6 0 2 11.15 11.96 1.13 o 7 0 2 372.23 356.71 11.42 o 8 0 2 66.96 75.16 3.69 o 9 0 2 50.68 49.71 3.04 o 10 0 2 4.39 6.42 1.56 o -11 1 2 37.88 35.74 2.82 o -10 1 2 50.11 48.96 1.88 o -9 1 2 6.34 6.54 0.61 o -8 1 2 82.77 71.94 1.80 o -7 1 2 114.18 118.91 2.17 o -6 1 2 404.05 431.39 5.92 o -5 1 2 565.40 579.17 7.01 o -4 1 2 111.02 98.42 1.24 o -3 1 2 1597.62 1794.97 17.35 o -2 1 2 37.20 22.86 0.43 o -1 1 2 1057.00 1011.42 7.94 o 0 1 2 2639.65 2868.31 29.78 o 1 1 2 203.03 187.29 2.54 o 2 1 2 302.96 356.63 6.81 o 3 1 2 192.49 224.24 3.29 o 4 1 2 86.38 82.76 1.89 o 5 1 2 82.43 76.22 1.46 o 6 1 2 172.92 181.92 3.29 o 7 1 2 20.25 23.02 1.24 o 8 1 2 0.79 0.10 0.53 o 9 1 2 20.95 21.04 1.37 o 10 1 2 24.29 24.54 1.64 o -10 2 2 13.73 12.56 0.99 o -9 2 2 23.56 25.78 1.26 o -8 2 2 0.04 1.21 0.67 o -7 2 2 347.65 352.92 6.38 o -6 2 2 0.11 0.89 0.41 o -5 2 2 0.62 1.44 0.28 o -4 2 2 93.70 83.22 1.74 o -3 2 2 51.66 61.90 1.23 o -2 2 2 70.83 44.90 1.24 o -1 2 2 7.01 10.00 0.28 o 0 2 2 97.24 120.63 1.31 o 1 2 2 4.44 3.42 0.20 o 2 2 2 407.22 350.53 5.40 o 3 2 2 907.56 920.50 14.61 o 4 2 2 1.32 2.18 0.35 o 5 2 2 33.16 26.84 1.42 o 6 2 2 126.64 128.73 3.22 o 7 2 2 215.15 204.65 4.20 o 8 2 2 1.65 3.28 0.79 o 9 2 2 26.97 24.76 1.55 o 10 2 2 1.13 2.23 0.90 o -10 3 2 37.93 40.49 2.89 o -9 3 2 56.81 53.98 2.81 o -8 3 2 15.25 15.39 1.27 o -7 3 2 10.01 12.52 1.19 o -6 3 2 789.24 776.34 11.83 o -5 3 2 410.03 435.92 7.69 o -4 3 2 35.50 39.50 0.83 o -3 3 2 101.18 104.81 1.49 o -2 3 2 2.77 6.19 0.39 o -1 3 2 5.67 2.54 0.43 o 0 3 2 631.30 543.85 6.68 o 1 3 2 733.05 760.96 10.01 o 2 3 2 500.42 538.05 5.88 o 3 3 2 13.59 19.64 1.03 o 4 3 2 425.02 407.85 11.06 o 5 3 2 117.36 108.15 2.28 o 6 3 2 24.82 25.82 1.03 o 7 3 2 5.27 5.51 0.62 o 8 3 2 2.72 4.10 1.01 o 9 3 2 0.09 -0.27 0.65 o -9 4 2 23.39 21.42 1.19 o -8 4 2 0.94 1.11 0.66 o -7 4 2 161.50 164.22 3.28 o -6 4 2 0.35 0.39 0.33 o -5 4 2 2.64 4.63 0.57 o -4 4 2 58.39 48.46 1.08 o -3 4 2 0.28 0.16 0.26 o -2 4 2 106.99 106.47 2.63 o -1 4 2 2.68 6.90 0.42 o 0 4 2 9.52 6.66 0.40 o 1 4 2 66.80 72.56 1.43 o 2 4 2 162.89 147.78 3.28 o 3 4 2 236.56 239.25 4.09 o 4 4 2 2.72 3.30 0.30 o 5 4 2 11.32 9.94 0.73 o 6 4 2 40.05 35.38 1.94 o 7 4 2 121.68 113.11 2.86 o 8 4 2 5.07 5.77 1.01 o 9 4 2 25.48 23.17 2.06 o -9 5 2 0.59 2.07 1.05 o -8 5 2 55.81 53.50 2.33 o -7 5 2 29.98 28.62 1.13 o -6 5 2 142.73 139.73 3.30 o -5 5 2 149.24 146.34 2.76 o -4 5 2 37.09 35.90 1.04 o -3 5 2 192.81 185.94 2.92 o -2 5 2 33.06 29.32 0.71 o -1 5 2 306.62 287.72 4.89 o 0 5 2 369.94 340.10 5.82 o 1 5 2 31.71 37.20 1.35 o 2 5 2 2.86 5.86 0.56 o 3 5 2 13.40 14.99 0.77 o 4 5 2 31.86 29.53 1.05 o 5 5 2 16.61 19.96 1.89 o 6 5 2 70.25 75.14 2.83 o 7 5 2 6.85 7.08 1.08 o 8 5 2 1.11 2.35 1.11 o -8 6 2 7.80 6.31 1.59 o -7 6 2 31.57 31.35 1.62 o -6 6 2 0.00 -0.01 0.49 o -5 6 2 21.92 20.35 0.99 o -4 6 2 17.09 17.66 1.12 o -3 6 2 33.43 31.73 1.37 o -2 6 2 133.57 135.85 3.68 o -1 6 2 0.21 1.52 0.85 o 0 6 2 76.91 73.37 2.33 o 1 6 2 70.89 70.52 1.88 o 2 6 2 20.00 18.18 1.41 o 3 6 2 30.72 30.07 1.20 o 4 6 2 0.03 1.28 0.72 o 5 6 2 2.00 2.25 0.79 o 6 6 2 8.82 8.35 1.09 o 7 6 2 88.78 92.68 3.99 o -6 7 2 106.67 107.29 4.73 o -5 7 2 68.25 67.82 2.69 o -4 7 2 1.21 1.65 0.92 o -3 7 2 22.23 20.14 1.39 o -2 7 2 15.27 16.13 1.43 o -1 7 2 59.12 57.62 2.27 o 0 7 2 85.40 82.92 2.94 o 1 7 2 22.48 21.23 1.96 o 2 7 2 8.99 10.63 1.09 o 3 7 2 5.75 5.60 0.84 o 4 7 2 38.48 36.77 2.38 o 5 7 2 15.89 17.82 2.83 o -4 8 2 24.97 26.34 1.76 o -3 8 2 0.14 1.49 1.03 o -2 8 2 4.97 4.21 0.88 o -1 8 2 0.42 -0.50 0.79 o 0 8 2 1.15 1.85 1.25 o 1 8 2 5.34 4.80 0.96 o 2 8 2 25.97 28.70 1.84 o 3 8 2 49.10 47.75 2.88 o -11 0 3 0.75 -0.61 1.54 o -10 0 3 0.74 0.92 1.34 o -9 0 3 3.74 2.62 0.63 o -8 0 3 33.19 31.23 1.29 o -7 0 3 0.73 1.50 0.43 o -6 0 3 18.97 20.27 0.79 o -5 0 3 176.02 191.32 4.34 o -4 0 3 139.51 184.80 4.28 o -3 0 3 208.92 182.28 1.91 o -2 0 3 326.37 325.34 5.88 o -1 0 3 21.46 49.31 0.69 o 0 0 3 1571.58 1672.62 27.20 o 1 0 3 104.27 134.34 2.68 o 2 0 3 97.05 128.58 4.66 o 3 0 3 88.48 106.75 5.50 o 4 0 3 49.85 46.52 1.73 o 5 0 3 14.81 12.47 1.07 o 6 0 3 3.57 4.75 0.96 o 7 0 3 0.44 2.12 0.98 o 8 0 3 143.98 138.86 6.09 o 9 0 3 8.92 8.39 1.80 o 10 0 3 4.58 8.19 1.59 o -11 1 3 33.14 33.26 2.76 o -10 1 3 18.69 19.03 1.80 o -9 1 3 18.91 20.18 0.84 o -8 1 3 0.35 -0.05 0.32 o -7 1 3 189.73 164.63 2.72 o -6 1 3 6.94 7.49 0.38 o -5 1 3 80.13 70.15 1.04 o -4 1 3 1063.39 1145.53 14.41 o -3 1 3 218.21 270.20 3.23 o -2 1 3 24.78 30.69 0.55 o -1 1 3 260.87 239.68 2.38 o 0 1 3 625.56 629.43 6.56 o 1 1 3 5.14 3.04 0.21 o 2 1 3 27.69 26.40 0.58 o 3 1 3 9.17 5.86 0.71 o 4 1 3 33.79 35.92 0.83 o 5 1 3 22.22 17.06 0.67 o 6 1 3 20.47 26.75 1.23 o 7 1 3 153.13 149.56 4.17 o 8 1 3 0.03 0.10 0.64 o 9 1 3 4.37 3.89 0.89 o -10 2 3 25.53 30.39 2.03 o -9 2 3 2.40 2.95 0.51 o -8 2 3 130.37 131.04 2.60 o -7 2 3 119.91 113.99 2.13 o -6 2 3 14.38 15.54 0.98 o -5 2 3 11.95 13.12 0.75 o -4 2 3 0.44 0.55 0.23 o -3 2 3 2.93 1.84 0.20 o -2 2 3 99.22 126.55 1.49 o -1 2 3 0.20 3.26 0.30 o 0 2 3 17.69 21.55 0.45 o 1 2 3 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