#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180815 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014637.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_2014637_Fobs loop_ _publ_author_name 'Firley, Delphine' 'Fraisse, Bernard' 'Zouhiri, Fatima' 'Spasojevi\'c-de Bir\'e, Anne' 'Desma\"ele, Didier' 'd'Angelo, Jean' 'Ghermani, Nour Eddine' _publ_section_title ; 7-Carboxylato-8-hydroxy-2-methylquinolinium monohydrate and 7-carboxy-8-hydroxy-2-methylquinolinium chloride monohydrate at 100K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o154 _journal_page_last o157 _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 96.719 _cell_angle_beta 110.184 _cell_angle_gamma 107.941 _cell_length_a 7.1089 _cell_length_b 9.4102 _cell_length_c 9.6230 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7046 _cod_data_source_file dn1072IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' compound II in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.19 _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 0 101.93 94.79 1.03 o 2 0 0 1904.59 2154.31 19.93 o 3 0 0 234.54 265.83 2.74 o 4 0 0 47.93 47.44 0.92 o 5 0 0 0.82 0.28 0.57 o 6 0 0 33.54 32.99 0.99 o 7 0 0 61.47 56.21 2.15 o 8 0 0 37.00 35.29 2.31 o -8 1 0 2.99 3.84 1.57 o -7 1 0 12.20 13.03 0.88 o -6 1 0 98.80 96.15 1.55 o -5 1 0 23.59 24.33 1.47 o -4 1 0 54.88 60.36 1.01 o -3 1 0 57.24 59.17 1.21 o -2 1 0 12587.48 12646.59 167.32 o -1 1 0 81.05 90.12 1.13 o 0 1 0 1151.03 1105.79 11.02 o 1 1 0 596.43 621.02 4.86 o 2 1 0 2433.35 2389.85 33.14 o 3 1 0 28.07 28.32 0.63 o 4 1 0 5.41 6.48 0.56 o 5 1 0 187.26 196.30 2.34 o 6 1 0 4.04 3.02 1.15 o 7 1 0 13.31 13.65 1.59 o 8 1 0 46.95 47.09 2.50 o -7 2 0 182.32 185.75 2.46 o -6 2 0 23.69 23.57 0.93 o -5 2 0 81.91 69.85 1.40 o -4 2 0 644.15 714.60 5.61 o -3 2 0 7.66 6.87 0.41 o -2 2 0 11099.55 10931.73 102.95 o -1 2 0 1021.46 1027.99 13.70 o 0 2 0 38.78 51.35 0.66 o 1 2 0 1058.90 1116.39 10.52 o 2 2 0 1155.98 1205.91 9.21 o 3 2 0 164.36 188.29 1.68 o 4 2 0 298.31 285.12 3.59 o 5 2 0 23.71 21.99 1.48 o 6 2 0 24.76 24.97 1.66 o 7 2 0 0.56 -0.04 1.44 o -8 3 0 96.99 102.40 2.59 o -7 3 0 110.35 115.31 2.62 o -6 3 0 2.70 2.58 0.68 o -5 3 0 390.07 359.12 6.49 o -4 3 0 5102.76 5172.49 70.94 o -3 3 0 1238.67 1239.21 14.50 o -2 3 0 244.69 292.63 4.15 o -1 3 0 78.95 76.51 1.35 o 0 3 0 12.77 12.23 0.39 o 1 3 0 945.80 967.21 9.14 o 2 3 0 132.91 133.83 1.58 o 3 3 0 306.63 285.81 2.43 o 4 3 0 119.86 120.81 1.64 o 5 3 0 6.95 8.23 1.19 o 6 3 0 79.08 77.73 2.44 o 7 3 0 2.74 2.39 1.64 o -9 4 0 25.95 22.12 2.12 o -8 4 0 25.80 25.60 1.88 o -7 4 0 44.83 45.32 1.80 o -6 4 0 2121.16 2248.57 20.96 o -5 4 0 3.38 2.12 0.48 o -4 4 0 1570.57 1669.47 28.90 o -3 4 0 584.78 569.89 7.85 o -2 4 0 73.57 72.50 1.44 o -1 4 0 268.56 258.63 4.84 o 0 4 0 394.31 422.77 9.07 o 1 4 0 287.46 310.02 6.30 o 2 4 0 62.38 64.58 1.04 o 3 4 0 395.57 385.81 4.33 o 4 4 0 18.22 18.35 1.56 o 5 4 0 130.65 127.13 3.01 o 6 4 0 49.73 48.66 2.24 o -9 5 0 9.15 8.08 1.80 o -8 5 0 119.25 115.63 2.96 o -7 5 0 9.49 11.26 1.42 o -6 5 0 434.17 486.20 7.08 o -5 5 0 18.32 20.93 1.25 o -4 5 0 669.40 652.59 9.06 o -3 5 0 96.69 88.51 1.80 o -2 5 0 3.97 3.58 0.81 o -1 5 0 327.22 312.93 4.52 o 0 5 0 69.38 63.50 0.97 o 1 5 0 0.28 1.05 0.47 o 2 5 0 242.27 231.34 2.63 o 3 5 0 3.11 4.16 1.25 o 4 5 0 18.98 19.46 1.58 o 5 5 0 215.28 203.98 4.09 o 6 5 0 1.44 -0.11 1.64 o -9 6 0 4.23 3.93 1.68 o -8 6 0 337.98 304.75 5.32 o -7 6 0 166.03 158.36 3.30 o -6 6 0 22.68 24.94 1.26 o -5 6 0 16.55 15.28 1.25 o -4 6 0 341.93 349.34 5.24 o -3 6 0 2.06 1.56 0.72 o -2 6 0 1613.98 1570.39 14.77 o -1 6 0 87.24 79.97 1.71 o 0 6 0 107.28 102.26 1.40 o 1 6 0 1.47 1.46 1.06 o 2 6 0 61.10 58.13 1.64 o 3 6 0 22.98 20.22 1.45 o 4 6 0 67.89 67.16 2.34 o 5 6 0 4.45 3.25 1.48 o -8 7 0 260.43 244.86 4.65 o -7 7 0 8.43 9.95 1.33 o -6 7 0 17.76 20.39 1.35 o -5 7 0 112.79 117.59 2.43 o -4 7 0 54.58 55.38 1.69 o -3 7 0 38.21 41.31 1.51 o -2 7 0 434.51 441.82 6.44 o -1 7 0 8.20 7.49 1.54 o 0 7 0 158.32 154.71 2.76 o 1 7 0 40.03 39.01 1.37 o 2 7 0 0.27 1.02 0.72 o 3 7 0 1.87 2.42 1.21 o 4 7 0 141.41 144.03 3.44 o 5 7 0 2.53 5.34 1.95 o -8 8 0 9.63 11.98 1.71 o -7 8 0 63.48 67.75 2.24 o -6 8 0 3.78 3.88 1.16 o -5 8 0 30.34 33.14 1.61 o -4 8 0 1.06 0.28 1.00 o -3 8 0 47.85 47.34 1.62 o -2 8 0 173.31 174.55 3.15 o -1 8 0 214.22 202.51 3.43 o 0 8 0 211.39 197.91 3.35 o 1 8 0 16.89 13.61 0.92 o 2 8 0 111.54 106.67 2.67 o 3 8 0 36.46 33.21 2.06 o 4 8 0 102.69 107.97 3.19 o -8 9 0 1.81 0.75 1.54 o -7 9 0 81.43 89.00 2.58 o -6 9 0 88.66 98.59 2.54 o -5 9 0 12.50 13.31 1.35 o -4 9 0 57.51 58.86 1.86 o -3 9 0 49.43 51.56 1.83 o -2 9 0 14.21 14.67 1.43 o -1 9 0 292.92 286.44 4.64 o 0 9 0 13.64 13.84 1.28 o 1 9 0 102.13 101.87 2.09 o 2 9 0 13.58 20.70 1.90 o 3 9 0 47.34 51.65 2.45 o -8 10 0 117.59 113.04 3.00 o -7 10 0 28.61 24.46 1.82 o -6 10 0 0.79 0.25 1.25 o -5 10 0 276.91 276.86 4.76 o -4 10 0 3.84 6.86 1.32 o -3 10 0 7.74 7.51 1.28 o -2 10 0 10.62 10.00 1.28 o -1 10 0 46.89 46.80 1.82 o 0 10 0 33.10 40.09 1.81 o 1 10 0 261.93 282.69 4.84 o 3 10 0 11.20 13.29 2.35 o -7 11 0 33.47 31.94 2.44 o -6 11 0 2.39 1.54 1.57 o -5 11 0 43.39 43.19 2.11 o -4 11 0 0.17 1.68 1.35 o -3 11 0 32.23 34.87 1.88 o -2 11 0 62.65 66.35 2.33 o -1 11 0 3.98 6.18 1.39 o 0 11 0 319.45 346.66 5.72 o -5 12 0 7.72 8.37 1.78 o -4 12 0 94.94 98.78 2.78 o -3 12 0 14.40 15.06 1.76 o -1 12 0 22.73 29.43 2.16 o 0 -12 1 0.20 2.73 1.68 o 1 -12 1 96.61 101.13 2.80 o 2 -12 1 75.05 76.76 2.55 o 3 -12 1 39.29 42.32 2.28 o 4 -12 1 26.39 24.81 2.10 o 5 -12 1 82.19 87.32 2.74 o 6 -12 1 171.88 173.11 4.00 o -1 -11 1 8.79 12.02 1.85 o 0 -11 1 14.25 12.33 1.56 o 1 -11 1 18.23 17.72 1.68 o 2 -11 1 2.29 2.31 1.28 o 3 -11 1 19.29 17.73 1.75 o 4 -11 1 155.54 159.22 3.38 o 5 -11 1 326.69 324.08 5.50 o 6 -11 1 73.85 74.47 2.53 o 7 -11 1 0.16 -1.33 1.59 o -3 -10 1 20.04 25.06 2.44 o -1 -10 1 10.35 10.54 1.45 o 0 -10 1 42.59 44.98 1.75 o 1 -10 1 207.48 198.73 3.62 o 2 -10 1 45.58 44.52 1.87 o 3 -10 1 8.22 4.82 1.24 o 4 -10 1 86.64 88.03 2.42 o 5 -10 1 246.08 238.12 4.26 o 6 -10 1 19.37 21.65 1.81 o 7 -10 1 2.57 2.15 1.58 o -4 -9 1 51.89 61.18 3.14 o -3 -9 1 110.84 120.41 3.33 o -2 -9 1 1.20 0.66 0.98 o -1 -9 1 226.46 221.18 2.80 o 0 -9 1 140.62 137.68 2.74 o 1 -9 1 25.63 29.13 1.47 o 2 -9 1 7.81 8.01 1.10 o 3 -9 1 1589.12 1591.13 21.44 o 4 -9 1 41.16 40.92 1.72 o 5 -9 1 41.83 47.85 1.95 o 6 -9 1 7.66 7.68 1.29 o 7 -9 1 0.72 -0.82 1.01 o -4 -8 1 7.79 3.44 1.71 o -3 -8 1 39.87 39.26 2.21 o -2 -8 1 60.31 63.72 1.42 o -1 -8 1 35.62 34.65 1.04 o 0 -8 1 31.37 31.13 1.33 o 1 -8 1 1321.68 1336.06 18.04 o 2 -8 1 320.17 315.52 4.91 o 3 -8 1 44.77 46.64 1.67 o 4 -8 1 229.32 232.06 3.90 o 5 -8 1 142.81 134.13 2.66 o 6 -8 1 0.06 0.49 1.14 o 7 -8 1 0.62 -0.03 1.45 o 8 -8 1 61.29 57.66 2.50 o -5 -7 1 27.08 27.94 2.30 o -4 -7 1 10.73 11.55 1.62 o -3 -7 1 6.27 6.24 1.24 o -2 -7 1 23.99 22.68 2.14 o -1 -7 1 175.15 180.63 3.14 o 0 -7 1 151.18 129.64 2.42 o 1 -7 1 227.02 223.82 2.48 o 2 -7 1 106.44 98.66 2.05 o 3 -7 1 409.98 404.85 5.97 o 4 -7 1 409.86 398.12 5.92 o 5 -7 1 18.80 22.03 1.30 o 6 -7 1 204.28 217.48 3.77 o 7 -7 1 23.33 27.75 1.95 o 8 -7 1 1.09 -0.44 1.62 o -6 -6 1 61.20 67.85 2.81 o -5 -6 1 191.87 198.25 4.16 o -4 -6 1 0.59 -1.24 1.24 o -3 -6 1 95.21 92.31 2.66 o -2 -6 1 10.47 13.28 1.35 o -1 -6 1 577.58 556.14 5.55 o 0 -6 1 216.67 212.06 2.37 o 1 -6 1 67.71 73.91 1.25 o 2 -6 1 3.00 3.74 0.78 o 3 -6 1 153.92 145.82 2.54 o 4 -6 1 50.43 48.62 1.49 o 5 -6 1 308.07 306.66 4.68 o 6 -6 1 154.45 151.61 2.09 o 7 -6 1 3.78 2.38 1.40 o 8 -6 1 0.21 1.13 1.56 o -6 -5 1 58.12 53.80 2.45 o -5 -5 1 4.50 5.45 1.34 o -4 -5 1 260.21 243.59 4.33 o -3 -5 1 1218.26 1156.60 15.78 o -2 -5 1 34.15 34.70 0.91 o -1 -5 1 407.04 378.15 4.24 o 0 -5 1 129.40 127.60 1.53 o 1 -5 1 8.79 10.85 1.05 o 2 -5 1 6.87 7.51 0.81 o 3 -5 1 37.78 43.50 1.24 o 4 -5 1 19.25 21.25 1.09 o 5 -5 1 508.47 507.69 7.20 o 6 -5 1 56.93 59.78 1.29 o 7 -5 1 64.29 64.38 2.25 o 8 -5 1 222.65 224.12 4.33 o 9 -5 1 0.30 1.11 1.88 o -7 -4 1 2.13 3.54 1.58 o -6 -4 1 41.21 39.80 2.05 o -5 -4 1 136.70 127.96 2.98 o -4 -4 1 199.99 199.58 2.86 o -3 -4 1 104.23 103.58 1.50 o -2 -4 1 415.42 406.58 4.13 o -1 -4 1 1773.20 1688.42 27.39 o 0 -4 1 12.96 10.14 0.65 o 1 -4 1 100.68 97.83 1.67 o 2 -4 1 158.72 157.44 2.43 o 3 -4 1 25.16 28.71 0.97 o 4 -4 1 3.66 2.18 0.40 o 5 -4 1 114.50 118.83 1.64 o 6 -4 1 184.97 189.49 3.50 o 7 -4 1 79.77 83.93 2.35 o 8 -4 1 10.42 13.09 1.61 o 9 -4 1 56.59 57.71 2.67 o -7 -3 1 0.20 0.83 1.42 o -6 -3 1 11.86 11.57 1.47 o -5 -3 1 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22.36 0.56 o -2 -1 1 91.21 90.26 1.15 o -1 -1 1 2561.86 2521.39 42.69 o 0 -1 1 179.82 167.18 1.59 o 1 -1 1 568.61 589.54 5.46 o 2 -1 1 3714.04 3809.15 28.90 o 3 -1 1 13.80 8.73 0.46 o 4 -1 1 221.80 224.90 2.00 o 5 -1 1 233.08 244.57 2.77 o 6 -1 1 8.96 10.36 0.77 o 7 -1 1 302.20 302.86 3.57 o -8 0 1 25.93 28.52 2.04 o -7 0 1 376.75 373.71 6.15 o -6 0 1 12.26 12.68 0.77 o -5 0 1 156.00 153.58 1.92 o -4 0 1 308.55 286.37 2.99 o -3 0 1 20.12 23.71 1.56 o -2 0 1 98.87 113.41 1.83 o -1 0 1 752.57 752.55 10.23 o 0 0 1 546.71 516.40 5.03 o 1 0 1 482.09 491.39 6.83 o 2 0 1 416.30 414.53 4.01 o 3 0 1 306.73 338.48 7.78 o 4 0 1 336.65 326.55 5.92 o 5 0 1 300.43 318.20 3.45 o 6 0 1 20.35 19.56 0.97 o 7 0 1 2.03 1.68 1.38 o 8 0 1 5.19 3.88 1.77 o -8 1 1 9.24 10.47 1.61 o -7 1 1 21.18 23.63 1.08 o -6 1 1 196.68 189.26 2.34 o -5 1 1 542.49 537.14 5.35 o -4 1 1 8.00 9.83 0.86 o -3 1 1 457.52 490.50 6.79 o -2 1 1 4517.10 4725.67 62.48 o -1 1 1 8.09 6.30 0.29 o 0 1 1 68.93 61.28 0.70 o 1 1 1 184.34 194.82 2.86 o 2 1 1 203.46 233.48 2.40 o 3 1 1 4.03 1.22 0.39 o 4 1 1 693.81 681.56 8.25 o 5 1 1 51.44 53.82 1.14 o 6 1 1 80.07 80.93 2.42 o 7 1 1 2.29 1.69 1.49 o -7 2 1 16.21 19.47 1.05 o -6 2 1 187.32 194.38 2.27 o -5 2 1 768.97 816.53 7.93 o -4 2 1 2612.48 2941.03 38.68 o -3 2 1 1297.75 1312.73 17.47 o -2 2 1 0.84 0.94 0.35 o -1 2 1 246.06 256.04 2.57 o 0 2 1 632.64 699.19 6.64 o 1 2 1 318.72 329.30 3.24 o 2 2 1 268.89 257.94 2.48 o 3 2 1 2189.22 2289.41 21.16 o 4 2 1 34.74 36.82 0.98 o 5 2 1 185.93 182.68 2.28 o 6 2 1 69.38 67.31 2.34 o 7 2 1 13.26 13.65 1.83 o -8 3 1 0.89 -0.33 1.29 o -7 3 1 95.12 97.91 1.66 o -6 3 1 43.62 54.56 0.94 o -5 3 1 431.35 426.44 6.15 o -4 3 1 0.34 2.80 0.38 o -3 3 1 501.72 458.99 4.47 o -2 3 1 1034.06 1033.21 13.21 o -1 3 1 1190.04 1223.28 11.50 o 0 3 1 88.36 94.07 1.09 o 1 3 1 1774.01 1974.50 18.42 o 2 3 1 136.14 150.36 1.73 o 3 3 1 13.77 11.58 0.54 o 4 3 1 109.83 112.74 1.62 o 5 3 1 322.91 306.10 5.24 o 6 3 1 0.54 0.42 1.40 o 7 3 1 16.49 14.91 2.02 o 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