#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181293 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237174.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_2237174_Fobs loop_ _publ_author_name 'Thanigaimani, Kaliyaperumal' 'Khalib, Nuridayanti Che' 'Arshad, Suhana' 'Razak, Ibrahim Abdul' _publ_section_title ; 8-Hydroxy-5,7-dimethylquinolin-1-ium chloride dihydrate ; _journal_coeditor_code IS5226 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o44 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.820 _cell_angle_beta 95.629 _cell_angle_gamma 105.517 _cell_length_a 6.7990 _cell_length_b 9.2215 _cell_length_c 10.2123 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7093 _cod_data_source_file is5226Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_kty159_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.76 _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 0 418.28 393.41 6.20 o 2 0 0 8782.84 7937.96 119.81 o 3 0 0 79.53 74.21 1.67 o 4 0 0 466.79 498.77 5.74 o 5 0 0 68.25 74.46 1.07 o 6 0 0 2.14 1.82 0.25 o 7 0 0 276.89 279.94 4.67 o 8 0 0 52.86 50.24 1.69 o 9 0 0 38.68 40.28 2.31 o -9 1 0 7.78 9.01 0.65 o -8 1 0 11.55 11.31 0.62 o -7 1 0 131.58 126.32 2.01 o -6 1 0 7.43 7.38 0.61 o -5 1 0 205.45 198.35 6.26 o -4 1 0 588.23 668.81 10.70 o -2 1 0 11829.52 9938.12 210.70 o -1 1 0 164.62 142.86 3.22 o 0 1 0 1047.72 995.20 10.02 o 1 1 0 38.72 41.89 2.66 o 2 1 0 177.30 167.35 2.40 o 3 1 0 22.07 18.49 0.41 o 4 1 0 485.35 498.17 5.18 o 5 1 0 262.89 267.85 3.53 o 6 1 0 4.87 4.82 0.74 o 7 1 0 0.14 0.70 0.47 o 8 1 0 33.61 35.90 1.26 o -9 2 0 14.87 15.29 0.86 o -8 2 0 26.81 27.20 1.26 o -7 2 0 0.01 0.01 0.33 o -6 2 0 14.45 18.62 1.90 o -5 2 0 27.15 26.09 1.03 o -4 2 0 1101.01 1275.77 27.68 o -3 2 0 381.80 397.38 9.04 o -2 2 0 12.42 18.11 0.68 o -1 2 0 156.77 161.16 3.54 o 0 2 0 80.56 73.93 0.74 o 1 2 0 171.02 191.42 2.21 o 2 2 0 225.66 225.03 3.22 o 3 2 0 89.69 97.18 1.74 o 4 2 0 35.03 38.21 1.40 o 5 2 0 127.03 119.84 3.00 o 6 2 0 7.07 6.59 0.57 o 7 2 0 51.36 47.49 1.45 o 8 2 0 1.02 1.16 0.41 o -8 3 0 0.96 0.80 0.40 o -7 3 0 61.37 65.93 2.03 o -6 3 0 102.69 116.64 2.73 o -5 3 0 421.94 443.04 10.52 o -4 3 0 0.37 0.05 0.24 o -3 3 0 516.82 505.69 5.72 o -2 3 0 33.65 44.04 0.85 o -1 3 0 1081.95 1105.17 10.81 o 0 3 0 173.48 189.38 2.05 o 1 3 0 61.84 61.61 1.15 o 2 3 0 737.04 708.87 17.41 o 3 3 0 516.08 522.94 8.09 o 4 3 0 138.31 133.68 2.45 o 5 3 0 60.02 56.51 1.48 o 6 3 0 158.28 149.46 2.92 o 7 3 0 31.75 31.60 1.25 o 8 3 0 84.02 85.55 4.54 o -8 4 0 146.81 148.13 6.07 o -7 4 0 43.62 42.12 1.56 o -6 4 0 82.06 87.21 2.43 o -5 4 0 207.78 215.31 4.39 o -4 4 0 111.94 101.84 3.02 o -3 4 0 541.14 543.17 7.30 o -2 4 0 0.88 0.11 0.08 o -1 4 0 1528.14 1549.43 17.56 o 0 4 0 44.70 66.29 0.89 o 1 4 0 83.85 80.19 1.25 o 2 4 0 126.68 135.74 1.74 o 4 4 0 8.28 8.14 0.62 o 5 4 0 201.22 195.90 5.47 o 6 4 0 3.15 2.40 0.48 o 7 4 0 387.29 369.96 6.09 o -9 5 0 46.29 50.57 3.49 o -8 5 0 31.44 40.94 3.00 o -7 5 0 59.45 61.47 3.49 o -6 5 0 145.58 155.38 2.60 o -5 5 0 98.60 101.99 2.23 o -4 5 0 686.58 741.06 8.52 o -3 5 0 138.38 152.23 2.86 o -2 5 0 1031.11 1103.78 12.31 o -1 5 0 23.95 23.91 0.61 o 0 5 0 386.83 406.96 4.32 o 1 5 0 94.74 90.82 1.33 o 2 5 0 61.03 60.65 0.97 o 3 5 0 5.69 6.80 0.48 o 4 5 0 21.93 20.44 1.33 o 5 5 0 21.03 20.81 1.07 o 6 5 0 0.22 0.17 0.34 o 7 5 0 7.03 7.25 0.81 o -9 6 0 0.92 1.38 0.36 o -8 6 0 131.67 132.43 3.28 o -7 6 0 5.87 5.24 0.50 o -6 6 0 428.44 434.71 7.89 o -5 6 0 17.23 21.79 0.75 o -4 6 0 586.45 610.78 17.09 o -3 6 0 15.09 10.09 0.46 o -2 6 0 59.12 66.16 1.19 o -1 6 0 324.60 298.77 3.05 o 0 6 0 1.89 1.61 0.23 o 1 6 0 172.51 167.34 2.98 o 2 6 0 0.03 0.22 0.18 o 3 6 0 80.72 80.55 1.60 o 4 6 0 0.57 0.26 0.27 o 5 6 0 12.89 11.54 0.91 o 6 6 0 33.67 34.10 2.28 o -9 7 0 0.62 1.59 0.42 o -8 7 0 2.17 2.02 0.43 o -7 7 0 8.84 8.25 0.72 o -6 7 0 6.47 4.82 0.72 o -5 7 0 24.90 24.99 1.67 o -4 7 0 444.54 427.67 6.24 o -3 7 0 9.85 9.38 0.49 o -2 7 0 474.55 470.66 5.77 o -1 7 0 7.31 7.60 0.39 o 0 7 0 104.95 105.50 1.42 o 1 7 0 9.58 8.55 0.48 o 2 7 0 3.54 3.86 0.33 o 3 7 0 120.36 122.21 2.20 o 4 7 0 17.10 16.67 1.00 o 5 7 0 38.12 38.45 3.15 o -8 8 0 14.05 13.96 0.95 o -7 8 0 195.54 192.52 4.36 o -6 8 0 26.50 27.21 3.33 o -5 8 0 47.77 47.57 1.71 o -4 8 0 15.75 13.28 0.70 o -3 8 0 57.38 53.13 1.17 o -2 8 0 224.06 231.87 3.28 o -1 8 0 1.12 0.91 0.22 o 0 8 0 512.95 483.35 6.68 o 1 8 0 69.85 79.27 1.56 o 2 8 0 80.90 78.70 1.93 o 3 8 0 0.06 0.28 0.32 o 4 8 0 139.14 142.14 2.89 o 5 8 0 8.73 8.97 0.76 o -8 9 0 0.03 0.36 0.46 o -7 9 0 6.62 7.49 0.84 o -6 9 0 57.77 53.75 1.97 o -5 9 0 3.82 4.72 0.68 o -4 9 0 121.01 122.69 3.27 o -3 9 0 56.87 57.66 1.32 o -2 9 0 195.85 189.89 2.93 o -1 9 0 0.03 -0.02 0.20 o 0 9 0 0.33 0.31 0.29 o 1 9 0 69.62 72.62 1.50 o 2 9 0 65.14 69.95 1.91 o 3 9 0 75.18 81.75 2.85 o 4 9 0 65.60 71.52 2.12 o -7 10 0 29.88 32.79 1.63 o -6 10 0 0.03 0.51 0.41 o -5 10 0 118.09 113.99 3.27 o -4 10 0 11.48 12.39 1.14 o -3 10 0 21.00 20.66 0.99 o -2 10 0 235.59 230.41 3.50 o -1 10 0 107.33 105.43 2.73 o 0 10 0 14.37 10.22 0.69 o 1 10 0 47.99 52.53 1.43 o 2 10 0 0.90 0.14 0.42 o 3 10 0 36.25 37.80 1.53 o -6 11 0 29.59 34.36 3.85 o -5 11 0 87.31 94.55 3.30 o -4 11 0 100.94 99.66 2.40 o -3 11 0 9.05 9.86 0.83 o -2 11 0 8.74 10.88 1.31 o -1 11 0 20.05 17.84 1.19 o 0 11 0 23.36 25.86 1.02 o 1 11 0 9.46 8.02 0.77 o -5 12 0 15.30 13.63 1.35 o -4 12 0 75.17 74.11 4.10 o -3 12 0 13.12 12.47 1.48 o -2 12 0 24.69 24.49 1.82 o -1 12 0 18.34 19.00 1.78 o 0 12 0 34.23 37.27 1.68 o 0 -12 1 76.23 84.18 3.32 o 1 -12 1 14.36 14.83 1.54 o 2 -12 1 40.67 46.88 2.48 o 3 -12 1 7.30 6.26 0.93 o 4 -12 1 1.53 1.46 0.50 o 5 -12 1 4.59 5.28 0.90 o -2 -11 1 2.56 2.56 0.59 o -1 -11 1 113.99 119.25 2.42 o 0 -11 1 5.36 5.43 0.70 o 1 -11 1 107.99 100.62 3.66 o 2 -11 1 24.10 24.80 1.43 o 3 -11 1 42.39 40.15 1.41 o 4 -11 1 11.89 9.75 0.81 o 5 -11 1 0.35 1.11 0.49 o 6 -11 1 52.82 53.34 2.20 o 7 -11 1 18.19 21.37 2.79 o -3 -10 1 2.90 3.76 0.65 o -2 -10 1 81.20 83.33 2.17 o -1 -10 1 2.22 1.90 0.38 o 0 -10 1 15.15 17.00 0.84 o 1 -10 1 86.80 85.15 2.35 o 2 -10 1 0.37 0.65 0.33 o 3 -10 1 182.59 170.43 3.25 o 4 -10 1 9.95 7.02 1.05 o 5 -10 1 306.16 298.43 6.42 o 6 -10 1 38.68 37.19 1.71 o 7 -10 1 198.45 202.58 6.08 o -4 -9 1 2.10 1.17 0.51 o -3 -9 1 0.03 -0.36 0.36 o -2 -9 1 155.55 150.76 3.00 o -1 -9 1 21.45 22.29 1.25 o 0 -9 1 168.50 175.32 2.62 o 1 -9 1 1.58 1.66 0.26 o 2 -9 1 55.77 61.99 1.56 o 3 -9 1 10.45 7.15 0.62 o 4 -9 1 0.27 0.30 0.33 o 5 -9 1 2.79 2.64 0.54 o 6 -9 1 23.99 23.32 1.29 o 7 -9 1 9.01 9.88 1.12 o 8 -9 1 7.84 8.83 0.95 o -5 -8 1 26.09 28.38 1.34 o -4 -8 1 78.10 79.94 1.99 o -3 -8 1 3.40 2.91 0.44 o -2 -8 1 12.53 16.40 0.79 o -1 -8 1 86.98 85.22 1.56 o 0 -8 1 0.73 0.46 0.47 o 1 -8 1 53.07 65.05 1.13 o 2 -8 1 36.94 34.11 0.91 o 3 -8 1 184.16 195.65 2.81 o 4 -8 1 32.88 35.43 2.60 o 5 -8 1 51.35 51.71 1.78 o 6 -8 1 11.07 12.28 0.87 o 7 -8 1 53.28 54.43 3.96 o 8 -8 1 27.52 26.07 1.24 o -6 -7 1 12.00 11.53 1.01 o -5 -7 1 6.71 6.69 0.76 o -4 -7 1 225.84 228.01 3.49 o -3 -7 1 86.85 83.34 1.70 o -2 -7 1 355.18 353.60 4.01 o -1 -7 1 19.98 25.10 0.68 o 0 -7 1 500.86 501.62 5.38 o 1 -7 1 48.09 53.00 0.94 o 2 -7 1 8.36 7.91 0.46 o 3 -7 1 162.45 173.62 2.46 o 4 -7 1 276.97 280.84 7.15 o 5 -7 1 146.69 154.79 3.51 o 6 -7 1 209.23 214.19 9.30 o 7 -7 1 196.84 199.79 9.34 o 8 -7 1 128.20 123.62 3.06 o 9 -7 1 18.80 20.67 1.04 o -6 -6 1 95.37 93.75 2.94 o -5 -6 1 25.79 24.18 1.16 o -4 -6 1 24.92 27.29 0.92 o -3 -6 1 138.61 131.78 2.18 o -2 -6 1 9.49 9.74 0.56 o -1 -6 1 49.07 54.68 0.89 o 0 -6 1 945.02 940.51 11.37 o 1 -6 1 841.90 916.11 8.41 o 2 -6 1 24.87 17.78 0.64 o 3 -6 1 430.60 473.12 5.59 o 4 -6 1 8.72 4.07 1.75 o 5 -6 1 228.00 226.86 4.54 o 6 -6 1 1.40 1.86 0.33 o 7 -6 1 24.55 24.69 1.63 o 8 -6 1 93.44 94.59 5.50 o 9 -6 1 11.79 11.94 1.67 o -7 -5 1 2.41 2.07 0.54 o -6 -5 1 5.83 5.24 0.78 o -5 -5 1 1.28 1.39 0.40 o -4 -5 1 40.05 40.63 1.28 o -3 -5 1 108.24 96.78 2.11 o -2 -5 1 446.39 439.73 4.63 o -1 -5 1 95.58 127.33 1.49 o 0 -5 1 244.66 294.07 2.98 o 1 -5 1 36.39 55.96 0.84 o 2 -5 1 283.15 347.91 4.16 o 3 -5 1 113.78 133.56 2.48 o 4 -5 1 161.17 170.70 3.71 o 5 -5 1 216.45 211.98 3.28 o 6 -5 1 17.12 15.28 0.65 o 7 -5 1 35.83 34.43 1.03 o 8 -5 1 11.13 11.47 1.87 o 9 -5 1 22.53 20.46 2.61 o -7 -4 1 27.82 29.46 1.26 o -6 -4 1 0.10 0.07 0.35 o -5 -4 1 297.99 287.77 4.67 o -4 -4 1 0.71 0.49 0.86 o -3 -4 1 38.79 39.34 1.56 o -2 -4 1 993.06 1049.86 11.58 o -1 -4 1 83.88 74.10 1.03 o 1 -4 1 103.35 127.91 1.52 o 2 -4 1 1590.81 1648.93 18.34 o 3 -4 1 318.15 316.74 3.78 o 4 -4 1 172.73 183.45 4.27 o 5 -4 1 12.45 16.73 1.04 o 6 -4 1 299.20 321.15 5.74 o 8 -4 1 68.82 72.70 4.01 o -8 -3 1 64.54 63.14 1.91 o -7 -3 1 13.17 12.84 0.84 o -6 -3 1 124.54 120.60 3.31 o -5 -3 1 53.94 59.06 2.02 o -3 -3 1 319.63 349.67 4.74 o -2 -3 1 691.41 771.32 8.57 o -1 -3 1 3317.66 3275.92 49.07 o 0 -3 1 1210.80 1239.89 15.92 o 1 -3 1 1130.63 1211.46 11.05 o 2 -3 1 1.57 1.16 0.14 o 3 -3 1 2051.03 2136.45 26.90 o 4 -3 1 5.79 6.45 0.65 o 5 -3 1 395.22 398.58 6.73 o 6 -3 1 53.84 54.14 1.62 o 7 -3 1 80.90 87.03 1.93 o 9 -3 1 0.33 0.38 0.28 o -8 -2 1 18.85 17.31 0.97 o -7 -2 1 5.35 6.60 1.04 o -6 -2 1 7.67 6.59 0.57 o -5 -2 1 20.50 21.65 0.71 o -4 -2 1 144.93 126.83 1.95 o -3 -2 1 147.31 133.56 4.36 o -2 -2 1 15.97 13.81 0.91 o -1 -2 1 284.18 270.43 2.33 o 0 -2 1 237.46 285.99 2.44 o 1 -2 1 35.81 34.33 1.03 o 2 -2 1 31.22 40.48 0.60 o 3 -2 1 129.11 132.82 2.42 o 4 -2 1 150.45 158.36 2.99 o 5 -2 1 154.90 153.61 3.10 o 6 -2 1 0.02 -0.20 0.23 o 7 -2 1 155.24 153.90 2.86 o 8 -2 1 1.47 1.49 0.35 o 9 -2 1 0.54 0.82 0.37 o -8 -1 1 18.49 20.09 1.58 o -7 -1 1 2.89 2.59 0.35 o -6 -1 1 46.60 46.59 1.09 o -5 -1 1 3.19 3.43 0.32 o -4 -1 1 0.30 0.09 0.12 o -3 -1 1 358.46 357.79 4.15 o -2 -1 1 162.65 194.90 3.32 o -1 -1 1 342.24 374.81 4.14 o 0 -1 1 1268.27 1140.15 25.63 o 1 -1 1 536.99 597.53 9.37 o 2 -1 1 755.58 786.54 11.93 o 3 -1 1 322.50 197.68 4.82 o 4 -1 1 101.20 110.78 1.91 o 5 -1 1 113.69 122.00 1.49 o 6 -1 1 109.23 111.07 2.22 o 7 -1 1 2.02 1.63 0.34 o 8 -1 1 26.58 29.99 1.02 o 9 -1 1 28.97 26.61 1.38 o -9 0 1 3.97 4.68 0.55 o -8 0 1 31.65 30.67 1.30 o -7 0 1 20.49 21.37 0.73 o -6 0 1 181.15 184.18 2.65 o -5 0 1 159.69 166.16 2.15 o -4 0 1 16.33 6.39 0.57 o -3 0 1 285.63 297.44 5.10 o -2 0 1 1396.62 1488.74 32.62 o -1 0 1 9.12 9.37 0.22 o 0 0 1 688.91 631.33 10.06 o 1 0 1 147.51 153.78 2.05 o 2 0 1 1539.86 1524.45 14.97 o 3 0 1 517.35 478.15 5.41 o 4 0 1 681.62 724.28 8.14 o 5 0 1 315.32 315.57 5.84 o 6 0 1 47.36 48.45 1.40 o 7 0 1 246.34 256.60 4.14 o 8 0 1 0.10 0.40 0.29 o -9 1 1 61.29 67.74 2.06 o -8 1 1 0.00 0.30 0.19 o -7 1 1 51.89 54.12 1.10 o -6 1 1 418.37 455.86 8.10 o -5 1 1 68.19 59.75 1.74 o -4 1 1 5179.73 5256.85 115.63 o -3 1 1 682.02 672.48 14.94 o -2 1 1 10402.11 9369.78 147.65 o -1 1 1 563.78 582.12 6.51 o 0 1 1 1444.24 1479.12 25.67 o 1 1 1 266.38 269.83 2.76 o 2 1 1 1.66 2.04 0.25 o 3 1 1 60.15 60.84 0.99 o 4 1 1 288.98 292.94 3.96 o 5 1 1 5.71 5.52 0.45 o 6 1 1 149.80 151.41 2.74 o 7 1 1 0.39 0.27 0.29 o 8 1 1 33.67 34.69 1.27 o -9 2 1 2.88 3.23 0.40 o -8 2 1 371.59 370.86 5.94 o -7 2 1 33.57 38.04 1.30 o -6 2 1 2319.63 2408.27 31.09 o -5 2 1 1.95 2.26 0.40 o -4 2 1 2247.94 2417.29 38.88 o -3 2 1 0.05 -0.02 0.12 o -2 2 1 112.80 139.40 1.71 o -1 2 1 14.49 18.79 0.34 o 0 2 1 543.81 516.29 5.84 o 1 2 1 1721.45 1634.50 51.94 o 2 2 1 176.10 171.86 3.38 o 3 2 1 200.85 203.36 2.66 o 4 2 1 1.46 1.96 0.65 o 5 2 1 38.99 37.23 1.11 o 6 2 1 3.72 4.10 0.49 o 7 2 1 14.01 13.53 1.42 o 8 2 1 11.76 11.16 1.05 o -8 3 1 598.92 583.10 10.37 o -7 3 1 9.90 8.94 0.74 o -6 3 1 266.84 305.55 6.62 o -5 3 1 35.03 32.97 1.26 o -4 3 1 3.58 1.53 0.33 o -3 3 1 139.42 129.40 1.68 o -2 3 1 511.95 313.01 7.28 o -1 3 1 2392.88 2279.14 23.27 o 0 3 1 149.56 136.94 1.74 o 1 3 1 78.11 78.31 2.77 o 2 3 1 214.03 198.68 2.83 o 3 3 1 0.61 1.08 0.46 o 4 3 1 103.84 104.64 2.76 o 5 3 1 0.02 -0.11 0.24 o 6 3 1 85.56 84.59 2.04 o 7 3 1 194.59 193.66 4.85 o -8 4 1 1.56 1.79 0.59 o -7 4 1 119.42 117.06 3.14 o -6 4 1 53.44 53.96 1.83 o -5 4 1 336.22 340.02 4.87 o -4 4 1 190.36 192.41 2.72 o -3 4 1 57.15 56.67 0.96 o -2 4 1 271.09 281.17 3.03 o -1 4 1 1942.14 1920.75 17.43 o 0 4 1 4.09 3.10 0.23 o 1 4 1 958.70 998.13 8.99 o 2 4 1 147.99 144.65 3.05 o 4 4 1 65.95 69.69 3.18 o 5 4 1 349.69 339.44 5.38 o 6 4 1 326.72 327.22 6.38 o 7 4 1 192.88 181.03 3.66 o -8 5 1 55.25 57.90 3.50 o -7 5 1 20.74 21.68 1.24 o -6 5 1 30.46 31.26 1.38 o -5 5 1 65.52 66.25 1.40 o -4 5 1 462.91 466.47 6.55 o -3 5 1 73.88 70.66 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