#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232394.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_2232394_Fobs loop_ _publ_author_name 'Wu, Min' _publ_section_title ; 4-Chloro-6,7-dimethoxyquinoline ; _journal_coeditor_code LR2029 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3012 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.786 _cell_angle_gamma 90.000 _cell_length_a 12.5530 _cell_length_b 4.6499 _cell_length_c 18.2742 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lr2029Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.43 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 377.70 332.15 12.50 o 2 0 0 9610.19 7151.10 266.36 o 3 0 0 602.87 597.47 13.86 o 4 0 0 2115.82 2273.78 51.98 o 5 0 0 21.15 31.97 1.74 o 6 0 0 95.64 112.37 3.19 o 7 0 0 4122.49 4260.97 97.33 o 8 0 0 1698.25 1753.61 40.72 o 9 0 0 186.73 206.14 5.61 o 10 0 0 0.05 0.16 0.66 o 11 0 0 26.14 20.24 2.18 o 12 0 0 58.44 59.54 3.77 o 13 0 0 19.90 18.06 2.18 o 14 0 0 8.60 11.11 1.98 o 1 1 0 7250.97 7247.34 123.65 o 2 1 0 9487.13 9413.64 151.64 o 3 1 0 7943.72 8157.23 143.09 o 4 1 0 104.46 92.64 1.84 o 5 1 0 1515.57 1610.11 26.23 o 6 1 0 92.22 116.25 2.49 o 7 1 0 375.25 440.75 8.22 o 8 1 0 106.85 119.44 2.79 o 9 1 0 132.45 133.15 3.59 o 10 1 0 373.02 377.26 8.38 o 11 1 0 12.94 13.25 1.19 o 12 1 0 8.05 3.60 1.69 o 13 1 0 0.00 -0.10 0.70 o 14 1 0 4.65 4.72 2.48 o 0 2 0 213.64 230.54 7.51 o 1 2 0 151.55 131.75 2.71 o 2 2 0 1.02 1.27 0.61 o 3 2 0 1118.26 1152.64 19.12 o 4 2 0 40.20 31.04 0.98 o 5 2 0 1423.20 1460.29 26.38 o 6 2 0 226.42 217.30 4.66 o 7 2 0 6.57 7.40 0.93 o 8 2 0 56.43 53.09 1.73 o 9 2 0 75.43 67.00 2.38 o 10 2 0 7.26 6.86 1.43 o 11 2 0 71.24 64.22 2.66 o 12 2 0 1.07 2.33 0.87 o 13 2 0 31.31 32.20 2.63 o 1 3 0 41.09 44.01 1.49 o 2 3 0 29.05 27.23 1.27 o 3 3 0 31.42 33.55 1.53 o 4 3 0 82.77 83.38 2.53 o 5 3 0 136.54 133.98 3.53 o 6 3 0 21.11 20.24 1.37 o 7 3 0 3.96 3.57 0.79 o 8 3 0 36.58 44.52 1.83 o 9 3 0 14.10 10.61 1.15 o 10 3 0 3.54 1.92 0.84 o 11 3 0 10.51 10.37 1.26 o 12 3 0 16.60 16.09 1.72 o 0 4 0 16.17 13.27 1.53 o 1 4 0 62.52 56.57 2.70 o 2 4 0 7.77 9.04 1.07 o 3 4 0 43.50 45.86 2.15 o 4 4 0 3.98 5.03 0.90 o 5 4 0 16.13 16.12 1.37 o 6 4 0 24.18 22.63 1.61 o 7 4 0 103.91 97.33 3.14 o 8 4 0 2.86 4.78 1.13 o 9 4 0 0.24 0.32 0.94 o 1 5 0 0.70 0.70 0.95 o 2 5 0 3.38 2.55 1.01 o 3 5 0 6.89 8.37 1.26 o 4 5 0 11.37 16.60 1.52 o 5 5 0 3.13 5.53 1.17 o 6 5 0 2.43 4.17 1.29 o -14 1 1 8.70 7.19 1.24 o -13 1 1 1.74 0.43 0.76 o -12 1 1 47.15 49.65 2.66 o -11 1 1 0.15 1.20 1.45 o -10 1 1 28.77 34.97 2.25 o -9 1 1 321.87 329.23 7.28 o -8 1 1 9.49 6.29 0.58 o -7 1 1 4.72 2.50 0.35 o -6 1 1 2177.10 2367.61 38.52 o -5 1 1 2117.58 2290.89 40.16 o -4 1 1 1096.77 1183.06 20.91 o -3 1 1 451.25 470.42 7.90 o -2 1 1 5344.66 5528.18 89.06 o -1 1 1 748.42 694.23 11.47 o 0 1 1 33.07 41.64 1.21 o 1 1 1 619.33 640.33 10.61 o 2 1 1 25416.91 27060.61 877.60 o 3 1 1 441.12 501.97 9.19 o 4 1 1 828.54 917.66 18.21 o 5 1 1 247.92 226.70 4.42 o 6 1 1 1.29 1.33 0.56 o 7 1 1 53.15 55.28 1.38 o 8 1 1 16.49 16.26 1.14 o 9 1 1 225.34 220.17 5.10 o 10 1 1 186.33 191.40 4.74 o 11 1 1 0.22 0.05 0.57 o 12 1 1 2.96 1.76 0.70 o 13 1 1 3.83 1.88 0.81 o -13 2 1 0.01 -0.10 0.82 o -12 2 1 0.92 1.42 0.88 o -11 2 1 2.17 1.00 0.89 o -10 2 1 48.24 57.11 2.16 o -9 2 1 110.74 115.36 3.76 o -8 2 1 131.98 134.09 3.25 o -7 2 1 331.27 357.78 7.97 o -6 2 1 2.92 2.99 0.51 o -5 2 1 414.25 494.90 9.52 o -4 2 1 99.19 102.35 2.26 o -3 2 1 4288.16 4444.28 71.83 o -2 2 1 766.68 763.71 12.93 o -1 2 1 7.54 4.58 0.46 o 0 2 1 1736.17 1543.29 25.35 o 1 2 1 31.50 23.16 0.89 o 2 2 1 389.01 373.88 6.62 o 3 2 1 873.76 920.65 15.40 o 4 2 1 2386.68 2370.22 42.15 o 5 2 1 2147.95 2256.66 40.19 o 6 2 1 51.35 66.22 2.91 o 7 2 1 65.75 62.20 1.84 o 8 2 1 103.49 101.61 2.63 o 9 2 1 3.58 2.79 0.55 o 10 2 1 12.78 16.86 1.37 o 11 2 1 40.84 34.71 3.78 o 12 2 1 84.01 84.61 5.23 o 13 2 1 6.65 10.17 1.37 o -12 3 1 17.58 18.61 1.81 o -11 3 1 26.20 31.64 2.20 o -10 3 1 0.02 -0.49 0.69 o -9 3 1 2.41 2.68 0.85 o -8 3 1 11.80 8.05 1.01 o -7 3 1 3.06 3.92 0.73 o -6 3 1 1.66 2.90 0.69 o -5 3 1 326.69 318.71 7.65 o -4 3 1 113.64 102.84 2.86 o -3 3 1 165.78 168.57 3.60 o -2 3 1 503.27 504.50 9.09 o -1 3 1 119.66 115.14 3.05 o 0 3 1 640.86 603.98 11.67 o 1 3 1 27.45 21.67 1.15 o 2 3 1 1.21 0.18 0.36 o 3 3 1 272.74 271.81 5.92 o 4 3 1 8.77 10.88 1.05 o 5 3 1 590.91 590.79 11.62 o 6 3 1 124.78 125.00 3.35 o 7 3 1 660.70 644.71 12.65 o 8 3 1 63.53 65.05 2.21 o 9 3 1 0.96 1.74 0.73 o 10 3 1 4.50 7.75 1.52 o 11 3 1 0.08 0.33 0.78 o -10 4 1 1.25 1.89 1.06 o -9 4 1 4.29 4.52 1.18 o -8 4 1 1.72 1.39 0.84 o -7 4 1 4.60 2.85 0.85 o -6 4 1 0.10 -0.09 0.67 o -5 4 1 5.38 6.06 0.97 o -4 4 1 17.32 17.14 1.39 o -3 4 1 0.48 1.03 0.65 o -2 4 1 32.17 28.40 1.74 o -1 4 1 10.89 9.19 1.08 o 0 4 1 48.35 48.52 1.95 o 1 4 1 62.20 65.83 2.39 o 2 4 1 94.05 84.07 3.07 o 3 4 1 0.14 -0.33 0.60 o 4 4 1 13.54 11.81 1.20 o 5 4 1 13.62 16.83 1.43 o 6 4 1 7.71 5.02 0.97 o 7 4 1 0.81 0.81 1.01 o 8 4 1 96.92 96.59 4.36 o 9 4 1 7.42 8.99 1.35 o -6 5 1 0.08 1.21 0.90 o -5 5 1 6.59 4.45 1.05 o -4 5 1 11.20 9.75 1.34 o -3 5 1 8.72 7.20 1.46 o -2 5 1 2.15 1.93 1.01 o -1 5 1 2.01 2.39 1.02 o 0 5 1 0.11 -0.04 0.89 o 1 5 1 43.12 41.92 2.64 o 2 5 1 1.92 1.52 0.91 o 3 5 1 4.30 4.29 1.11 o 4 5 1 0.03 0.95 0.86 o 5 5 1 11.47 12.08 1.59 o -14 0 2 10.82 5.75 1.59 o -13 0 2 10.45 8.93 1.79 o -12 0 2 132.22 129.88 6.35 o -11 0 2 63.97 70.66 3.97 o -10 0 2 237.30 254.66 8.22 o -9 0 2 79.93 74.95 3.19 o -8 0 2 172.49 205.26 5.52 o -7 0 2 883.21 981.73 23.04 o -6 0 2 398.39 431.88 10.44 o -5 0 2 766.23 724.04 16.95 o -4 0 2 2933.35 2900.83 66.27 o -3 0 2 652.89 720.40 16.67 o -2 0 2 7.45 4.40 0.50 o -1 0 2 17.70 18.98 0.90 o 0 0 2 3644.92 3526.09 106.71 o 1 0 2 192.91 184.44 4.35 o 2 0 2 2339.27 2371.72 53.93 o 3 0 2 31.44 18.84 0.74 o 4 0 2 2457.30 2405.70 54.96 o 5 0 2 485.35 483.79 11.51 o 6 0 2 209.33 167.75 11.34 o 7 0 2 40.86 46.74 2.05 o 8 0 2 28.31 30.31 3.38 o 9 0 2 6.92 5.53 0.78 o 10 0 2 112.09 113.19 4.29 o 11 0 2 9.75 8.53 1.39 o 12 0 2 66.08 71.85 4.17 o 13 0 2 43.01 51.20 3.57 o -14 1 2 51.74 54.95 2.80 o -13 1 2 14.91 16.29 1.45 o -12 1 2 17.91 20.49 1.55 o -11 1 2 53.49 53.31 2.19 o -10 1 2 2.05 2.24 0.70 o -9 1 2 56.49 63.46 2.64 o -8 1 2 172.10 175.29 3.46 o -7 1 2 197.65 183.41 3.51 o -6 1 2 7.99 3.50 0.45 o -5 1 2 1172.66 1282.15 23.25 o -4 1 2 515.39 523.59 9.47 o -3 1 2 740.04 681.37 12.16 o -2 1 2 351.38 319.29 5.49 o -1 1 2 962.68 887.92 15.93 o 0 1 2 68.71 71.64 1.45 o 1 1 2 715.85 769.66 12.66 o 2 1 2 1037.54 997.62 16.31 o 3 1 2 2415.02 2452.77 43.28 o 4 1 2 94.17 118.27 2.53 o 5 1 2 124.42 135.98 2.58 o 6 1 2 9.78 10.34 0.84 o 7 1 2 239.89 252.39 5.66 o 8 1 2 29.49 29.06 1.20 o 9 1 2 3.87 5.44 0.60 o 10 1 2 116.96 122.49 3.68 o 11 1 2 28.75 32.93 1.69 o 12 1 2 3.16 1.66 0.79 o 13 1 2 2.05 2.23 1.09 o -13 2 2 2.34 0.66 0.90 o -12 2 2 2.74 3.00 1.07 o -11 2 2 39.48 36.04 1.90 o -10 2 2 7.98 5.16 0.81 o -9 2 2 27.82 31.24 1.63 o -8 2 2 5.82 3.94 1.55 o -7 2 2 64.47 72.56 2.55 o -6 2 2 37.10 35.95 1.36 o -5 2 2 464.05 463.81 8.15 o -4 2 2 1144.57 1230.29 20.40 o -3 2 2 117.01 134.74 2.78 o -2 2 2 1067.67 1078.74 17.93 o -1 2 2 36.71 45.53 1.53 o 0 2 2 76.64 75.96 1.80 o 1 2 2 120.06 120.33 2.55 o 2 2 2 935.15 973.80 16.26 o 3 2 2 464.51 492.11 8.52 o 4 2 2 2021.28 2047.24 36.61 o 5 2 2 860.21 856.89 15.87 o 6 2 2 8.54 7.53 0.89 o 7 2 2 51.48 50.61 1.91 o 8 2 2 86.74 89.83 2.43 o 9 2 2 24.50 25.24 1.23 o 10 2 2 0.02 -0.54 0.60 o 11 2 2 12.04 8.19 1.49 o 12 2 2 0.01 0.57 0.76 o -12 3 2 13.33 9.02 1.80 o -11 3 2 1.37 1.21 0.86 o -10 3 2 4.90 3.53 0.90 o -9 3 2 26.48 16.20 1.43 o -8 3 2 5.67 4.53 0.89 o -7 3 2 44.89 46.98 1.92 o -6 3 2 102.14 97.42 3.96 o -5 3 2 108.89 103.39 2.93 o -4 3 2 67.84 67.71 4.05 o -3 3 2 301.24 312.98 5.98 o -2 3 2 43.40 49.24 1.61 o -1 3 2 680.80 643.66 14.13 o 0 3 2 7.34 5.21 0.65 o 1 3 2 48.46 39.33 1.40 o 2 3 2 254.85 257.36 5.06 o 3 3 2 20.45 19.97 1.30 o 4 3 2 509.73 514.80 10.22 o 5 3 2 2.70 6.58 1.78 o 6 3 2 915.79 904.11 17.87 o 7 3 2 81.80 77.19 3.36 o 8 3 2 60.57 58.73 3.41 o 9 3 2 11.95 10.88 1.60 o 10 3 2 6.07 4.57 0.98 o 11 3 2 2.96 4.70 1.08 o -10 4 2 16.03 16.24 2.09 o -9 4 2 57.87 58.41 2.91 o -8 4 2 0.36 0.60 1.09 o -7 4 2 0.56 -0.55 0.72 o -6 4 2 50.38 42.63 2.13 o -5 4 2 11.14 16.24 1.36 o -4 4 2 9.36 10.11 1.14 o -3 4 2 86.98 88.92 2.89 o -2 4 2 106.08 97.19 3.01 o -1 4 2 246.47 241.84 5.11 o 0 4 2 186.84 174.52 4.40 o 1 4 2 54.13 51.11 2.14 o 2 4 2 97.50 86.79 2.83 o 3 4 2 49.80 50.68 2.24 o 4 4 2 26.19 23.81 1.62 o 5 4 2 17.13 22.85 1.63 o 6 4 2 18.92 23.89 1.65 o 7 4 2 186.15 190.21 8.27 o 8 4 2 0.84 1.98 0.89 o 9 4 2 148.24 121.83 5.13 o -6 5 2 5.08 10.72 1.53 o -5 5 2 0.66 1.20 0.90 o -4 5 2 27.25 28.91 2.01 o -3 5 2 18.71 17.97 1.63 o -2 5 2 0.00 -0.45 1.03 o -1 5 2 9.62 10.31 1.49 o 0 5 2 24.00 25.24 2.10 o 1 5 2 12.87 15.81 1.73 o 2 5 2 69.49 68.51 2.80 o 3 5 2 16.72 19.09 1.67 o 4 5 2 14.74 10.30 1.33 o 5 5 2 1.47 0.72 0.96 o -14 1 3 4.49 6.44 1.19 o -13 1 3 3.37 2.20 0.76 o -12 1 3 20.88 16.31 1.37 o -11 1 3 52.53 55.93 2.29 o -10 1 3 73.57 68.21 2.52 o -9 1 3 101.93 98.78 2.76 o -8 1 3 192.08 187.75 4.03 o -7 1 3 95.35 89.56 2.01 o -6 1 3 25.56 22.51 0.86 o -5 1 3 324.02 340.58 5.93 o -4 1 3 73.53 57.00 1.50 o -3 1 3 442.33 463.49 8.43 o -2 1 3 4197.76 4148.11 73.03 o -1 1 3 646.52 648.79 15.13 o 0 1 3 452.32 427.37 8.02 o 1 1 3 1375.71 1445.82 23.45 o 2 1 3 0.44 0.24 0.19 o 3 1 3 100.15 103.64 2.35 o 4 1 3 24.25 26.77 0.73 o 5 1 3 105.62 112.01 2.23 o 6 1 3 552.97 550.71 9.37 o 7 1 3 47.84 57.92 1.61 o 8 1 3 194.47 191.02 4.53 o 9 1 3 20.23 21.89 1.38 o 10 1 3 16.42 15.59 1.34 o 11 1 3 1.14 1.00 0.58 o 12 1 3 9.91 7.42 1.10 o 13 1 3 0.42 0.49 0.76 o -13 2 3 3.51 4.64 2.46 o -12 2 3 84.76 85.69 7.28 o -11 2 3 40.00 46.07 3.87 o -10 2 3 55.14 51.93 5.77 o -9 2 3 166.41 141.82 3.99 o -8 2 3 4.43 3.96 0.66 o -7 2 3 12.54 17.58 1.03 o -6 2 3 0.02 0.45 0.39 o -5 2 3 482.61 455.94 8.04 o -4 2 3 873.85 789.39 13.38 o -3 2 3 710.89 711.00 12.10 o -2 2 3 756.52 705.85 12.00 o -1 2 3 82.31 74.90 1.96 o 0 2 3 205.87 195.90 3.77 o 1 2 3 194.78 178.82 3.51 o 2 2 3 71.87 70.36 1.71 o 3 2 3 652.27 633.06 10.79 o 4 2 3 828.20 893.29 16.48 o 5 2 3 408.42 420.22 9.10 o 6 2 3 66.24 71.58 2.00 o 7 2 3 55.28 51.95 1.69 o 8 2 3 71.46 70.51 2.08 o 9 2 3 25.21 29.01 1.58 o 10 2 3 12.59 14.48 1.22 o 11 2 3 27.54 33.33 1.82 o 12 2 3 18.56 22.41 1.76 o -12 3 3 9.85 8.09 1.32 o -11 3 3 13.52 6.60 1.74 o -10 3 3 6.73 7.23 1.09 o -9 3 3 30.55 30.52 1.84 o -8 3 3 5.36 9.34 1.11 o -7 3 3 293.69 280.57 6.17 o -6 3 3 138.26 130.88 3.45 o -5 3 3 11.57 13.11 1.11 o -4 3 3 36.47 33.33 1.62 o -3 3 3 87.90 87.40 2.27 o -2 3 3 8.26 11.42 0.86 o -1 3 3 143.32 132.84 3.75 o 0 3 3 779.99 776.53 13.48 o 1 3 3 200.36 190.11 3.98 o 2 3 3 35.11 39.21 1.61 o 3 3 3 20.72 19.72 1.93 o 4 3 3 42.16 40.67 1.72 o 5 3 3 3.29 3.08 0.72 o 6 3 3 1.91 5.73 0.88 o 7 3 3 234.65 255.36 10.52 o 8 3 3 34.77 44.48 1.81 o 9 3 3 0.00 0.94 0.59 o 10 3 3 0.00 0.52 0.72 o 11 3 3 8.47 8.10 1.17 o -10 4 3 0.00 0.12 0.92 o -9 4 3 24.58 25.71 2.00 o -8 4 3 2.20 1.87 0.88 o -7 4 3 15.00 12.48 1.42 o -6 4 3 0.84 0.87 0.72 o -5 4 3 0.10 0.83 0.70 o -4 4 3 27.25 31.87 1.88 o -3 4 3 2.63 2.77 0.77 o -2 4 3 0.43 0.73 0.65 o -1 4 3 2.42 1.99 0.65 o 0 4 3 2.27 1.76 0.73 o 1 4 3 23.20 19.72 1.47 o 2 4 3 48.39 45.80 2.10 o 3 4 3 42.78 44.51 2.40 o 4 4 3 1.23 1.94 0.77 o 5 4 3 0.64 0.35 0.70 o 6 4 3 36.59 29.18 1.82 o 7 4 3 0.11 1.10 1.00 o 8 4 3 39.00 33.25 1.94 o 9 4 3 0.30 3.59 1.15 o -6 5 3 16.63 15.50 1.72 o -5 5 3 0.51 0.59 0.90 o -4 5 3 13.26 12.41 1.42 o -3 5 3 3.63 5.46 1.27 o -2 5 3 9.07 10.48 1.44 o -1 5 3 16.68 16.85 1.76 o 0 5 3 22.10 23.04 2.05 o 1 5 3 0.88 0.31 0.83 o 2 5 3 9.34 7.87 1.24 o 3 5 3 13.01 11.06 1.84 o 4 5 3 0.92 0.91 0.88 o 5 5 3 13.22 15.67 1.84 o -14 0 4 16.97 23.21 2.58 o -13 0 4 13.94 13.69 1.98 o -12 0 4 2.28 1.98 0.99 o -11 0 4 130.89 125.85 4.91 o -10 0 4 151.31 149.05 8.44 o -9 0 4 485.20 485.98 14.41 o -8 0 4 5.67 12.59 5.26 o -7 0 4 823.77 834.70 19.66 o -6 0 4 459.23 448.91 10.84 o -5 0 4 469.95 441.95 11.40 o -4 0 4 1320.78 1291.91 35.47 o -3 0 4 4426.71 4203.54 130.87 o -2 0 4 3352.82 3380.19 98.76 o -1 0 4 2190.56 2256.60 51.39 o 0 0 4 11175.81 11144.88 334.91 o 1 0 4 1716.10 1768.87 40.42 o 2 0 4 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