#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206301.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_2206301_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Jindawong, Boonwasana' 'Fun, Hoong-Kun' 'Anjum, Shazia' 'Karalai, Chatchanok' _publ_section_title ; 4-(4'-Hydroxy-3'-methoxystyryl)-1-methylpyridinium 4-chlorobenzenesulfonate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2096 _journal_page_last o2098 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.538 _cell_angle_beta 93.864 _cell_angle_gamma 97.819 _cell_length_a 9.8153 _cell_length_b 10.4218 _cell_length_c 10.5894 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su6202Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bjk46m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.03 _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 0 276.38 311.35 6.31 o 2 0 0 362.00 363.95 4.75 o 3 0 0 1549.79 1623.37 46.02 o 4 0 0 606.84 647.27 8.46 o 5 0 0 2032.31 2219.73 27.91 o 6 0 0 951.48 899.50 13.32 o 7 0 0 16.76 18.48 1.70 o 8 0 0 623.17 632.26 8.84 o 9 0 0 0.43 0.20 0.33 o 10 0 0 61.83 65.26 1.88 o 11 0 0 16.01 15.61 1.24 o -11 1 0 0.02 -0.40 0.47 o -10 1 0 6.13 7.94 0.88 o -9 1 0 0.70 0.20 0.33 o -8 1 0 42.04 40.05 1.35 o -7 1 0 178.34 172.11 2.93 o -6 1 0 75.13 85.32 1.72 o -5 1 0 2167.70 2274.66 28.56 o -4 1 0 1021.30 1080.34 13.77 o -3 1 0 3385.37 3599.27 76.16 o -2 1 0 134.88 134.13 3.61 o -1 1 0 166.22 208.64 2.73 o 0 1 0 71.43 72.33 1.50 o 1 1 0 1403.06 1605.15 26.90 o 2 1 0 20.04 16.90 0.65 o 3 1 0 4346.61 4396.46 47.24 o 4 1 0 28.96 33.70 0.68 o 5 1 0 734.61 771.09 8.69 o 6 1 0 0.78 1.10 0.31 o 7 1 0 327.27 293.76 4.97 o 8 1 0 176.76 175.75 3.14 o 9 1 0 0.57 1.21 0.41 o 10 1 0 90.32 99.73 3.34 o 11 1 0 14.48 14.10 1.22 o -11 2 0 12.49 14.60 1.49 o -10 2 0 0.13 -0.39 0.34 o -9 2 0 4.86 6.41 0.62 o -8 2 0 103.18 105.99 2.36 o -7 2 0 198.76 187.15 3.13 o -6 2 0 485.12 488.76 6.76 o -5 2 0 846.11 926.40 14.31 o -4 2 0 2583.69 2817.49 30.36 o -3 2 0 3062.83 3427.83 50.10 o -2 2 0 136.05 147.65 2.63 o -1 2 0 514.65 585.55 9.79 o 0 2 0 14515.90 12293.48 255.07 o 1 2 0 2970.12 3056.54 32.87 o 2 2 0 63.52 59.83 1.25 o 3 2 0 0.28 0.26 0.14 o 4 2 0 168.43 162.12 2.15 o 5 2 0 954.63 937.48 10.51 o 6 2 0 45.99 41.02 1.13 o 7 2 0 2.84 3.34 0.46 o 8 2 0 14.23 11.08 0.74 o 9 2 0 0.00 0.36 0.39 o 10 2 0 131.06 131.19 3.36 o -11 3 0 26.32 24.62 1.16 o -10 3 0 77.20 69.22 1.85 o -9 3 0 308.05 325.95 5.14 o -8 3 0 56.97 56.48 1.51 o -7 3 0 408.94 390.63 5.70 o -6 3 0 80.23 67.02 1.51 o -5 3 0 533.25 586.82 9.16 o -4 3 0 1640.73 1851.84 20.13 o -3 3 0 291.58 266.26 4.45 o -2 3 0 3.95 4.36 0.91 o -1 3 0 1445.37 1474.31 16.83 o 0 3 0 2546.23 2525.73 32.03 o 1 3 0 121.20 118.19 2.29 o 2 3 0 155.72 139.22 1.83 o 3 3 0 209.10 188.90 2.43 o 4 3 0 9.84 10.81 0.47 o 5 3 0 176.51 188.20 2.57 o 6 3 0 0.62 0.51 0.24 o 7 3 0 60.41 61.76 1.56 o 8 3 0 52.59 52.07 1.50 o 9 3 0 18.65 20.12 1.01 o 10 3 0 14.40 15.35 1.38 o -11 4 0 62.74 59.88 1.81 o -10 4 0 6.21 5.94 0.68 o -9 4 0 169.99 144.93 2.86 o -8 4 0 0.04 -0.02 0.38 o -7 4 0 18.94 21.89 0.93 o -6 4 0 115.36 100.76 1.62 o -5 4 0 92.68 100.89 1.58 o -4 4 0 1966.65 2173.88 24.24 o -3 4 0 25.49 17.91 0.55 o -2 4 0 5.69 3.84 0.29 o -1 4 0 788.61 929.82 10.27 o 0 4 0 14.27 20.89 0.51 o 1 4 0 231.11 240.38 3.37 o 2 4 0 32.52 31.07 0.78 o 3 4 0 2.02 1.44 0.24 o 4 4 0 350.18 377.15 4.58 o 5 4 0 3.65 2.40 0.35 o 6 4 0 0.00 0.04 0.24 o 7 4 0 20.95 19.21 0.89 o 8 4 0 3.27 3.10 0.52 o 9 4 0 4.33 5.71 0.91 o 10 4 0 157.26 162.72 6.17 o -11 5 0 46.34 40.94 1.96 o -10 5 0 7.14 7.60 0.75 o -9 5 0 903.99 902.76 22.36 o -8 5 0 95.67 86.91 3.48 o -7 5 0 240.28 252.94 8.10 o -6 5 0 376.44 349.95 4.41 o -5 5 0 99.19 97.87 1.60 o -4 5 0 302.78 244.69 3.15 o -3 5 0 538.80 559.81 7.78 o -2 5 0 513.33 590.94 9.06 o -1 5 0 1433.72 1584.04 19.90 o 0 5 0 76.25 76.70 1.22 o 1 5 0 66.43 51.00 0.95 o 2 5 0 246.37 228.43 2.94 o 3 5 0 11.90 17.29 0.60 o 4 5 0 799.59 793.79 9.10 o 5 5 0 0.86 1.68 0.33 o 6 5 0 1.17 0.89 0.32 o 7 5 0 105.79 94.72 2.76 o 8 5 0 2.39 2.92 1.31 o 9 5 0 1.85 1.36 0.72 o -10 6 0 0.65 0.63 0.62 o -9 6 0 23.91 25.53 1.41 o -8 6 0 37.30 35.42 1.60 o -7 6 0 1.82 3.52 0.56 o -6 6 0 1064.82 1059.06 12.96 o -5 6 0 0.06 0.28 0.28 o -4 6 0 402.72 445.06 6.94 o -3 6 0 68.00 59.78 1.37 o -2 6 0 29.03 37.31 1.30 o -1 6 0 449.50 390.81 4.69 o 0 6 0 11.50 16.37 0.57 o 1 6 0 192.48 201.78 2.70 o 2 6 0 413.74 377.56 4.63 o 3 6 0 4.55 4.27 0.45 o 4 6 0 1.80 1.54 0.30 o 5 6 0 3.41 4.76 0.57 o 6 6 0 0.11 0.08 0.39 o 7 6 0 101.48 108.90 3.06 o 8 6 0 0.77 2.08 0.69 o -10 7 0 44.51 39.48 3.25 o -9 7 0 105.70 103.68 3.99 o -8 7 0 0.02 0.77 0.75 o -7 7 0 8.82 8.17 0.89 o -6 7 0 154.44 145.31 2.72 o -5 7 0 30.46 30.24 1.05 o -4 7 0 303.27 322.34 4.86 o -3 7 0 237.40 225.58 4.42 o -2 7 0 26.60 30.91 1.00 o -1 7 0 158.90 149.70 3.31 o 0 7 0 2.20 4.86 0.46 o 1 7 0 732.21 768.40 10.20 o 2 7 0 87.98 80.38 2.29 o 3 7 0 0.77 0.54 0.38 o 4 7 0 142.42 134.58 3.49 o 5 7 0 0.52 0.92 0.45 o 6 7 0 2.74 2.45 0.55 o 7 7 0 155.44 174.00 4.30 o -9 8 0 44.28 41.08 4.08 o -8 8 0 0.10 0.17 0.48 o -7 8 0 35.32 39.56 1.76 o -6 8 0 123.27 115.40 2.42 o -5 8 0 246.72 210.97 3.62 o -4 8 0 47.35 49.41 1.41 o -3 8 0 48.30 48.13 1.35 o -2 8 0 2.88 4.12 0.52 o -1 8 0 390.98 377.04 7.03 o 0 8 0 50.07 55.42 1.96 o 1 8 0 256.84 251.32 5.14 o 2 8 0 10.24 11.52 1.03 o 3 8 0 237.80 233.29 20.85 o 4 8 0 33.80 42.54 2.66 o 5 8 0 1.29 2.01 0.87 o 6 8 0 0.71 0.40 0.90 o -8 9 0 8.36 9.78 1.07 o -7 9 0 0.42 1.05 0.58 o -6 9 0 65.89 53.04 1.61 o -5 9 0 26.14 15.64 0.91 o -4 9 0 22.21 20.38 0.98 o -3 9 0 11.56 18.32 0.91 o -2 9 0 4.43 3.21 0.97 o -1 9 0 28.58 28.10 1.46 o 0 9 0 123.75 123.89 3.64 o 1 9 0 389.86 401.58 7.83 o 2 9 0 58.52 61.48 2.27 o 3 9 0 2.90 1.96 0.79 o 4 9 0 12.51 12.25 1.14 o 5 9 0 0.02 0.72 1.26 o -7 10 0 0.13 -0.37 0.50 o -6 10 0 10.43 6.53 0.73 o -5 10 0 232.77 210.44 7.99 o -4 10 0 1.55 2.68 0.66 o -3 10 0 20.30 24.23 1.99 o -2 10 0 1.37 3.88 0.98 o -1 10 0 14.64 13.77 1.18 o 0 10 0 7.94 10.74 1.13 o 1 10 0 17.32 24.25 1.52 o 2 10 0 58.13 61.94 2.36 o 3 10 0 17.71 17.89 1.40 o 4 10 0 0.50 1.16 1.44 o -5 11 0 19.97 24.70 1.43 o -4 11 0 0.17 -0.14 0.46 o -3 11 0 2.64 1.61 0.88 o -2 11 0 0.28 2.18 0.69 o -1 11 0 15.34 14.20 3.03 o 0 11 0 4.21 3.56 0.90 o 1 11 0 0.50 3.29 0.88 o -2 -11 1 0.84 3.51 1.25 o -1 -11 1 7.18 6.70 1.06 o 0 -11 1 11.67 13.39 1.22 o 1 -11 1 39.53 47.08 3.46 o 2 -11 1 0.53 0.90 0.65 o 3 -11 1 0.17 0.78 0.62 o 4 -11 1 11.79 8.46 1.61 o 5 -11 1 2.07 1.97 0.59 o 6 -11 1 22.51 16.60 1.32 o -4 -10 1 22.54 29.78 1.71 o -3 -10 1 57.32 68.79 2.58 o -2 -10 1 56.28 52.85 2.15 o -1 -10 1 0.43 0.95 1.03 o 0 -10 1 3.60 4.65 0.86 o 1 -10 1 32.11 32.41 3.18 o 2 -10 1 37.98 29.18 1.54 o 3 -10 1 36.55 32.84 2.16 o 4 -10 1 17.93 14.39 0.89 o 5 -10 1 0.56 0.64 0.45 o 6 -10 1 2.08 2.76 0.74 o 7 -10 1 8.80 7.69 0.99 o -6 -9 1 4.94 6.00 0.94 o -5 -9 1 5.30 4.05 0.88 o -4 -9 1 18.40 19.96 1.95 o -3 -9 1 226.95 237.99 5.17 o -2 -9 1 31.86 34.84 1.71 o -1 -9 1 213.80 212.71 7.41 o 0 -9 1 8.78 9.28 0.99 o 1 -9 1 2.84 3.19 0.50 o 2 -9 1 37.06 46.41 1.40 o 3 -9 1 9.30 7.89 0.69 o 4 -9 1 25.67 21.65 0.99 o 5 -9 1 1.10 3.33 0.54 o 6 -9 1 102.53 106.07 3.02 o 7 -9 1 36.47 33.76 1.65 o 8 -9 1 5.53 4.68 0.86 o 9 -9 1 49.54 48.62 2.11 o -7 -8 1 0.78 0.88 0.98 o -6 -8 1 20.10 21.61 1.40 o -5 -8 1 6.28 3.59 1.00 o -4 -8 1 63.02 62.88 3.96 o -3 -8 1 147.39 140.97 7.52 o -2 -8 1 62.08 58.34 1.53 o -1 -8 1 170.57 165.37 2.91 o 0 -8 1 44.47 43.37 1.26 o 1 -8 1 123.24 111.12 2.20 o 2 -8 1 171.63 171.44 3.76 o 3 -8 1 68.23 62.08 1.58 o 4 -8 1 146.28 119.73 2.53 o 5 -8 1 168.84 163.53 3.01 o 6 -8 1 101.78 105.71 2.91 o 7 -8 1 48.77 53.53 2.03 o 8 -8 1 12.84 11.66 1.08 o 9 -8 1 73.30 78.17 3.77 o -8 -7 1 22.73 26.44 2.15 o -7 -7 1 28.78 33.15 1.66 o -6 -7 1 74.29 64.85 1.77 o -5 -7 1 112.09 107.20 2.30 o -4 -7 1 51.26 51.57 1.72 o -3 -7 1 116.02 114.11 1.89 o -2 -7 1 236.74 218.90 3.49 o -1 -7 1 70.56 69.81 1.55 o 0 -7 1 105.64 102.26 1.97 o 1 -7 1 73.05 72.35 1.59 o 2 -7 1 50.99 33.14 1.58 o 3 -7 1 8.34 9.74 0.70 o 4 -7 1 695.08 720.84 9.73 o 5 -7 1 18.73 15.04 0.81 o 6 -7 1 0.44 0.71 0.53 o 7 -7 1 533.17 540.08 9.66 o 8 -7 1 1.14 1.57 0.52 o 9 -7 1 164.76 164.55 4.11 o 10 -7 1 58.51 55.66 5.79 o -9 -6 1 6.98 7.03 1.33 o -8 -6 1 8.14 9.51 1.13 o -7 -6 1 35.43 40.25 1.74 o -6 -6 1 1.78 0.14 0.34 o -5 -6 1 44.77 41.04 1.06 o -4 -6 1 7.91 9.14 0.52 o -3 -6 1 36.51 29.75 1.00 o -2 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1 3.21 3.75 0.46 o 8 -3 1 100.46 89.67 1.99 o 9 -3 1 499.44 499.26 7.33 o 10 -3 1 25.89 20.11 1.01 o 11 -3 1 33.34 30.49 1.26 o -11 -2 1 34.73 39.93 1.82 o -10 -2 1 64.98 64.00 4.27 o -9 -2 1 8.33 9.20 0.79 o -8 -2 1 44.88 44.87 1.36 o -7 -2 1 528.22 523.30 7.36 o -6 -2 1 6.77 5.95 0.39 o -5 -2 1 446.16 450.99 5.30 o -4 -2 1 467.06 453.80 5.25 o -3 -2 1 272.32 291.91 3.45 o -2 -2 1 9998.36 9857.17 162.50 o -1 -2 1 406.46 441.52 4.92 o 0 -2 1 6600.06 6312.34 134.65 o 1 -2 1 1401.11 1691.20 30.82 o 2 -2 1 141.67 175.90 2.49 o 3 -2 1 2824.55 3132.68 61.02 o 4 -2 1 898.46 1028.24 13.20 o 5 -2 1 49.95 57.63 1.28 o 6 -2 1 1072.15 1066.12 13.90 o 7 -2 1 97.18 95.69 1.97 o 8 -2 1 281.54 237.26 3.90 o 9 -2 1 16.10 19.07 1.34 o 10 -2 1 0.51 1.31 0.41 o 11 -2 1 233.78 220.25 4.04 o -11 -1 1 60.81 69.03 3.00 o -10 -1 1 22.86 22.93 1.34 o -9 -1 1 1.82 2.60 0.51 o -8 -1 1 266.33 253.02 4.26 o -7 -1 1 225.88 212.30 3.95 o -6 -1 1 197.99 172.07 2.34 o -5 -1 1 143.29 120.10 1.77 o -4 -1 1 29.63 17.45 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