#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181256 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233462.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_2233462_Fobs loop_ _publ_author_name 'Wang, Kunyan' 'Chen, Chen' 'Jiang, Peng' 'Shi, Lu' 'Zhu, Hong-Jun' _publ_section_title ; 1,5-Bis[(2-methoxyethoxy)methyl]-1,5-naphthyridine-4,8(1H,5H)-dione ; _journal_coeditor_code HB6550 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o280 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.450 _cell_angle_gamma 90.000 _cell_length_a 7.1610 _cell_length_b 11.4970 _cell_length_c 10.7340 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8317 _cod_data_source_file hb6550Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 4023.05 3231.68 40.79 o 4 0 0 2353.94 2033.10 40.39 o 6 0 0 6.19 4.95 0.89 o 8 0 0 10.65 13.88 1.60 o 1 1 0 1006.81 815.83 58.10 o 2 1 0 629.47 625.45 16.29 o 3 1 0 0.86 0.72 0.30 o 4 1 0 46.59 48.80 1.59 o 5 1 0 103.76 104.81 1.74 o 6 1 0 21.30 22.20 2.06 o 7 1 0 14.41 15.01 1.07 o 8 1 0 3.09 2.10 0.88 o 0 2 0 283.49 286.04 5.41 o 1 2 0 1017.57 978.10 12.01 o 2 2 0 2967.81 2483.79 200.81 o 3 2 0 0.41 -0.08 0.27 o 4 2 0 131.05 136.78 1.79 o 5 2 0 0.47 2.01 0.50 o 6 2 0 58.39 60.81 3.17 o 7 2 0 0.01 0.23 0.69 o 8 2 0 0.55 0.66 1.32 o 1 3 0 263.78 287.77 9.85 o 2 3 0 70.66 73.00 1.14 o 3 3 0 27.46 26.27 0.72 o 4 3 0 17.26 16.85 0.74 o 5 3 0 22.58 23.05 1.14 o 6 3 0 9.29 9.81 0.86 o 7 3 0 3.25 4.40 0.85 o 8 3 0 0.87 0.43 0.86 o 0 4 0 295.55 290.05 3.50 o 1 4 0 1105.69 1126.49 27.25 o 2 4 0 26.89 23.53 0.63 o 3 4 0 103.71 99.17 1.41 o 4 4 0 59.47 66.82 1.32 o 5 4 0 0.18 0.04 0.54 o 6 4 0 33.91 31.88 1.73 o 7 4 0 6.01 5.35 0.86 o 1 5 0 1872.96 1890.16 24.56 o 2 5 0 804.48 875.00 13.79 o 3 5 0 119.08 111.91 5.09 o 4 5 0 13.67 10.98 0.75 o 5 5 0 145.94 142.24 3.54 o 6 5 0 121.18 128.37 2.42 o 7 5 0 26.16 26.27 2.22 o 0 6 0 958.33 1036.49 14.43 o 1 6 0 14.50 17.94 0.66 o 2 6 0 173.86 177.06 2.05 o 3 6 0 293.27 315.83 2.77 o 4 6 0 24.29 21.91 0.95 o 5 6 0 61.45 62.09 1.67 o 6 6 0 9.59 9.35 1.38 o 7 6 0 14.83 18.58 1.22 o 1 7 0 111.69 123.71 1.67 o 2 7 0 123.14 125.89 3.25 o 3 7 0 194.34 208.27 2.41 o 4 7 0 1.40 1.76 1.61 o 5 7 0 1.20 1.75 0.69 o 6 7 0 0.00 0.57 1.00 o 7 7 0 5.40 4.88 1.42 o 0 8 0 16.20 13.05 0.71 o 1 8 0 18.65 17.54 0.78 o 2 8 0 49.33 48.13 2.38 o 3 8 0 1.87 1.08 0.61 o 4 8 0 0.11 0.95 0.61 o 5 8 0 16.16 17.10 2.11 o 6 8 0 17.66 15.09 1.25 o 1 9 0 38.95 41.93 1.25 o 2 9 0 0.11 0.41 0.55 o 3 9 0 175.92 168.73 2.52 o 4 9 0 11.91 11.98 0.92 o 5 9 0 0.29 -0.19 0.78 o 6 9 0 0.00 -0.81 1.58 o 0 10 0 4.50 4.60 0.80 o 1 10 0 375.43 390.13 7.50 o 2 10 0 66.36 50.08 2.59 o 3 10 0 33.50 29.77 1.91 o 4 10 0 2.50 2.89 0.87 o 5 10 0 45.37 46.40 1.74 o 1 11 0 40.03 42.03 1.98 o 2 11 0 3.75 4.30 0.82 o 3 11 0 1.87 -0.12 0.82 o 4 11 0 21.08 24.40 1.39 o 5 11 0 0.08 0.44 0.97 o 0 12 0 30.38 26.05 1.85 o 1 12 0 1.67 1.34 0.84 o 2 12 0 57.67 60.38 3.13 o 3 12 0 34.65 37.69 1.66 o 4 12 0 6.49 8.44 1.09 o 1 13 0 0.42 0.45 0.79 o 2 13 0 0.34 0.14 1.36 o -7 0 1 6.23 7.79 1.21 o -5 0 1 47.82 46.70 1.61 o -3 0 1 3259.62 2813.18 42.64 o -1 0 1 5825.32 6423.65 50.17 o 1 0 1 4319.15 3931.20 39.89 o 3 0 1 2362.33 2250.66 38.60 o 5 0 1 14.89 10.20 1.10 o 7 0 1 22.68 23.62 1.78 o -8 1 1 0.65 0.57 0.87 o -7 1 1 2.69 3.10 0.75 o -6 1 1 2.00 1.59 0.62 o -5 1 1 8.92 10.01 0.61 o -4 1 1 198.20 179.87 1.91 o -3 1 1 388.58 441.42 49.12 o -2 1 1 4.18 5.58 0.26 o -1 1 1 15.33 10.78 0.30 o 0 1 1 165.39 179.02 2.06 o 1 1 1 1471.26 1303.17 14.08 o 2 1 1 937.67 917.03 17.06 o 3 1 1 5.92 5.44 1.09 o 4 1 1 129.52 107.05 1.71 o 5 1 1 331.31 326.82 3.02 o 6 1 1 21.67 22.18 1.79 o 7 1 1 2.14 1.72 0.78 o 8 1 1 12.33 11.07 1.17 o -8 2 1 10.77 10.66 1.11 o -7 2 1 1.81 1.63 0.71 o -6 2 1 0.42 0.24 0.85 o -5 2 1 0.03 -0.50 0.50 o -4 2 1 302.46 305.44 2.49 o -3 2 1 13.92 16.94 0.53 o -2 2 1 6.13 4.84 0.34 o -1 2 1 1654.26 1612.18 119.71 o 0 2 1 73.24 70.77 1.98 o 1 2 1 94.87 77.37 0.79 o 2 2 1 738.56 615.40 129.45 o 3 2 1 546.68 518.96 6.86 o 4 2 1 230.00 214.42 6.75 o 5 2 1 2.71 3.46 0.64 o 6 2 1 4.26 4.79 0.68 o 7 2 1 1.21 2.11 0.75 o 8 2 1 0.00 -0.35 1.20 o -8 3 1 2.50 2.00 0.89 o -7 3 1 0.08 0.82 0.72 o -6 3 1 95.61 99.84 3.88 o -5 3 1 23.59 26.22 0.94 o -4 3 1 4.11 4.11 0.47 o -3 3 1 5.26 5.68 0.41 o -2 3 1 72.84 81.22 0.99 o -1 3 1 52.41 59.49 0.74 o 0 3 1 200.76 184.81 3.03 o 1 3 1 3.83 4.95 0.28 o 2 3 1 357.00 352.38 7.16 o 3 3 1 5.77 8.32 0.50 o 4 3 1 71.53 68.93 1.32 o 5 3 1 98.34 90.69 1.75 o 6 3 1 0.01 0.50 0.65 o 7 3 1 13.04 14.62 1.09 o -8 4 1 0.16 2.01 0.83 o -7 4 1 4.13 5.30 0.93 o -6 4 1 175.19 169.34 2.62 o -5 4 1 4.57 4.85 0.63 o -4 4 1 338.21 325.66 3.31 o -3 4 1 1.29 1.15 0.37 o -2 4 1 150.84 172.93 1.59 o -1 4 1 26.87 22.00 0.76 o 0 4 1 263.26 258.62 4.82 o 1 4 1 399.97 397.05 2.28 o 2 4 1 69.35 83.65 7.23 o 3 4 1 33.31 36.37 1.32 o 4 4 1 2.03 2.24 0.52 o 5 4 1 19.83 21.56 1.50 o 6 4 1 2.85 1.34 0.77 o 7 4 1 13.09 12.72 1.14 o -7 5 1 55.81 58.24 1.83 o -6 5 1 17.46 17.27 1.12 o -5 5 1 38.79 41.80 1.31 o -4 5 1 34.68 30.42 1.00 o -3 5 1 481.61 525.53 5.30 o -2 5 1 43.19 49.59 1.44 o -1 5 1 7.31 6.33 0.42 o 0 5 1 1320.58 1380.37 33.50 o 1 5 1 1109.06 1287.28 203.62 o 2 5 1 17.14 16.46 0.80 o 3 5 1 124.81 121.76 7.37 o 4 5 1 392.15 369.95 3.25 o 5 5 1 700.55 688.42 22.53 o 6 5 1 76.60 76.27 3.59 o 7 5 1 1.85 2.37 0.98 o -7 6 1 36.96 37.42 1.59 o -6 6 1 38.79 44.14 4.05 o -5 6 1 177.24 177.75 2.88 o -4 6 1 0.70 1.87 0.50 o -3 6 1 172.72 186.59 2.68 o -2 6 1 666.71 707.72 3.87 o -1 6 1 81.01 76.52 1.21 o 0 6 1 252.82 251.37 16.88 o 1 6 1 40.66 38.61 0.90 o 2 6 1 132.04 163.77 7.03 o 3 6 1 25.41 24.39 1.14 o 4 6 1 78.72 76.25 1.60 o 5 6 1 2.10 1.78 0.81 o 6 6 1 97.86 99.47 2.25 o 7 6 1 10.07 13.57 1.21 o -7 7 1 23.32 23.13 1.41 o -6 7 1 37.60 43.59 1.57 o -5 7 1 91.93 93.14 3.23 o -4 7 1 6.01 5.84 0.71 o -3 7 1 2.92 3.11 0.52 o -2 7 1 268.81 290.17 3.14 o -1 7 1 3.40 4.12 0.65 o 0 7 1 76.28 84.97 1.27 o 1 7 1 91.34 108.99 5.19 o 2 7 1 355.15 384.31 8.36 o 3 7 1 20.12 23.59 0.99 o 4 7 1 22.64 24.43 1.05 o 5 7 1 10.82 9.44 0.92 o 6 7 1 34.29 36.32 1.53 o -6 8 1 8.72 10.73 1.54 o -5 8 1 2.47 3.26 0.80 o -4 8 1 30.27 29.67 2.29 o -3 8 1 12.22 12.11 0.80 o -2 8 1 1.89 1.02 0.50 o -1 8 1 87.46 95.31 2.96 o 0 8 1 0.75 1.42 0.78 o 1 8 1 28.60 27.99 2.44 o 2 8 1 42.38 43.83 2.24 o 3 8 1 48.96 43.83 1.30 o 4 8 1 14.98 13.15 1.29 o 5 8 1 5.96 6.44 0.87 o 6 8 1 0.13 -0.16 0.82 o -6 9 1 9.26 10.89 1.11 o -5 9 1 2.17 2.10 0.99 o -4 9 1 47.81 45.84 1.51 o -3 9 1 24.98 21.89 1.21 o -2 9 1 5.30 6.79 0.70 o -1 9 1 26.81 25.79 1.03 o 0 9 1 384.70 399.41 2.43 o 1 9 1 51.83 55.12 4.82 o 2 9 1 28.75 28.25 1.09 o 3 9 1 12.98 14.70 0.90 o 4 9 1 2.10 0.56 1.87 o 5 9 1 1.70 1.64 0.78 o 6 9 1 8.69 11.39 2.60 o -5 10 1 19.55 19.52 1.29 o -4 10 1 5.09 5.91 1.19 o -3 10 1 21.34 18.62 1.05 o -2 10 1 172.40 185.80 2.66 o -1 10 1 166.56 158.33 2.43 o 0 10 1 138.63 143.19 1.86 o 1 10 1 6.06 7.66 0.82 o 2 10 1 53.61 44.31 3.36 o 3 10 1 18.65 13.74 2.85 o 4 10 1 36.73 39.25 2.88 o 5 10 1 2.72 2.68 1.12 o -5 11 1 0.46 -0.47 0.94 o -4 11 1 0.33 -0.67 0.91 o -3 11 1 5.62 8.08 0.95 o -2 11 1 15.33 14.89 1.14 o -1 11 1 66.31 66.23 2.42 o 0 11 1 99.33 97.32 1.46 o 1 11 1 12.51 14.29 1.75 o 2 11 1 4.84 5.26 0.90 o 3 11 1 0.00 0.98 0.72 o 4 11 1 19.36 20.53 1.53 o -4 12 1 18.53 20.89 2.06 o -3 12 1 12.59 8.54 1.24 o -2 12 1 1.54 0.46 0.87 o -1 12 1 24.52 26.17 1.93 o 0 12 1 33.96 35.69 1.01 o 1 12 1 4.53 5.22 0.97 o 2 12 1 25.74 26.19 1.35 o 3 12 1 0.06 1.19 0.79 o -2 13 1 0.64 -0.76 0.90 o -1 13 1 0.84 1.56 1.19 o 0 13 1 9.57 11.40 0.77 o 1 13 1 0.01 0.71 0.81 o 2 13 1 1.30 1.13 0.87 o -8 0 2 0.71 -0.89 1.13 o -6 0 2 38.92 42.35 1.79 o -4 0 2 3.29 2.80 0.63 o -2 0 2 5904.47 6115.30 60.92 o 0 0 2 1293.48 1421.12 13.93 o 2 0 2 3229.63 3033.77 43.01 o 4 0 2 121.49 140.68 2.61 o 6 0 2 21.03 21.49 1.43 o -8 1 2 0.51 0.99 0.76 o -7 1 2 0.34 0.13 0.66 o -6 1 2 9.20 8.83 0.74 o -5 1 2 223.83 226.62 2.40 o -4 1 2 73.43 75.54 1.26 o -3 1 2 418.08 388.53 5.94 o -2 1 2 785.70 749.47 11.62 o -1 1 2 12512.36 15019.05 601.07 o 0 1 2 625.84 606.18 58.72 o 1 1 2 5402.26 5500.58 42.00 o 2 1 2 370.48 346.70 2.13 o 3 1 2 905.88 936.46 6.83 o 4 1 2 303.84 311.76 3.21 o 5 1 2 72.49 72.02 1.57 o 6 1 2 0.04 1.39 0.70 o 7 1 2 12.28 10.72 1.04 o -8 2 2 1.39 0.45 2.12 o -7 2 2 0.12 -0.71 0.71 o -6 2 2 20.21 19.62 0.96 o -5 2 2 106.71 104.05 1.72 o -4 2 2 164.73 232.30 69.59 o -3 2 2 165.98 152.18 5.72 o -2 2 2 885.67 874.11 5.49 o -1 2 2 5376.26 5829.02 416.14 o 0 2 2 3628.64 3678.44 33.53 o 1 2 2 390.56 345.16 3.66 o 2 2 2 46.58 39.97 0.76 o 3 2 2 72.02 68.93 1.16 o 4 2 2 72.10 61.53 1.59 o 5 2 2 20.21 15.16 1.05 o 6 2 2 2.41 2.80 0.70 o 7 2 2 0.11 -0.28 0.77 o -8 3 2 3.66 3.25 1.00 o -7 3 2 108.13 114.09 2.32 o -6 3 2 6.93 8.65 0.76 o -5 3 2 32.48 32.38 2.71 o -4 3 2 0.41 0.60 0.34 o -3 3 2 509.71 492.35 35.47 o -2 3 2 284.50 255.22 4.38 o -1 3 2 18.93 19.74 0.49 o 0 3 2 72.45 66.61 1.02 o 1 3 2 1120.05 1079.30 32.65 o 2 3 2 18.69 19.86 0.60 o 3 3 2 299.67 271.61 31.79 o 4 3 2 9.56 8.00 0.65 o 5 3 2 1.99 0.63 0.65 o 6 3 2 27.63 30.64 1.84 o 7 3 2 30.69 30.08 2.92 o -8 4 2 0.01 0.93 0.79 o -7 4 2 53.24 51.77 1.71 o -6 4 2 11.39 11.68 0.93 o -5 4 2 15.02 13.26 0.85 o -4 4 2 0.07 0.21 0.57 o -3 4 2 100.14 113.77 1.49 o -2 4 2 37.25 49.15 0.88 o -1 4 2 355.20 364.02 11.40 o 0 4 2 0.95 0.92 0.17 o 1 4 2 945.75 1058.45 28.47 o 2 4 2 315.93 280.71 54.03 o 3 4 2 99.81 93.58 1.80 o 4 4 2 8.70 9.69 0.70 o 5 4 2 65.39 64.66 3.82 o 6 4 2 113.31 86.80 53.49 o 7 4 2 0.46 0.06 0.83 o -7 5 2 19.38 20.28 1.30 o -6 5 2 53.46 57.31 1.88 o -5 5 2 161.73 152.62 2.27 o -4 5 2 121.62 128.28 1.90 o -3 5 2 305.91 306.33 4.24 o -2 5 2 0.33 0.11 0.41 o -1 5 2 7.53 6.75 0.65 o 0 5 2 52.56 47.74 0.63 o 1 5 2 506.42 534.35 24.40 o 2 5 2 306.66 349.53 5.71 o 3 5 2 143.41 127.11 3.40 o 4 5 2 200.22 196.35 4.72 o 5 5 2 4.19 2.83 0.90 o 6 5 2 4.09 3.51 0.92 o 7 5 2 0.46 1.25 0.81 o -7 6 2 2.52 2.09 0.94 o -6 6 2 35.05 35.49 1.39 o -5 6 2 19.94 20.80 1.02 o -4 6 2 169.22 131.28 81.02 o -3 6 2 24.43 27.36 1.69 o -2 6 2 299.10 313.82 11.33 o -1 6 2 53.53 50.32 1.04 o 0 6 2 20.80 16.48 1.03 o 1 6 2 203.31 253.69 9.97 o 2 6 2 130.53 124.17 5.91 o 3 6 2 25.64 26.17 1.90 o 4 6 2 105.01 113.14 3.76 o 5 6 2 189.93 200.26 2.81 o 6 6 2 0.65 1.17 0.76 o 7 6 2 0.65 1.59 1.26 o -7 7 2 1.92 0.92 0.92 o -6 7 2 6.94 8.01 0.98 o -5 7 2 21.31 22.70 1.17 o -4 7 2 1.67 0.95 0.62 o -3 7 2 13.78 13.59 1.75 o -2 7 2 124.38 123.44 4.65 o -1 7 2 568.67 615.36 16.99 o 0 7 2 70.10 62.05 1.33 o 1 7 2 6.13 8.77 0.58 o 2 7 2 1.47 3.80 1.47 o 3 7 2 49.19 45.06 3.59 o 4 7 2 0.04 0.49 0.62 o 5 7 2 10.69 12.72 0.96 o 6 7 2 0.13 0.86 0.73 o -7 8 2 0.48 1.51 1.35 o -6 8 2 24.80 21.53 2.50 o -5 8 2 50.57 47.21 1.78 o -4 8 2 2.30 1.74 0.67 o -3 8 2 65.18 59.54 2.47 o -2 8 2 75.60 77.68 1.55 o -1 8 2 272.48 276.62 5.07 o 0 8 2 161.63 164.58 3.00 o 1 8 2 29.89 30.86 1.05 o 2 8 2 56.74 57.98 2.92 o 3 8 2 0.27 -0.12 0.55 o 4 8 2 3.20 4.74 0.69 o 5 8 2 12.31 11.69 1.00 o 6 8 2 0.11 -0.86 0.86 o -6 9 2 10.96 13.93 1.14 o -5 9 2 6.59 7.68 1.96 o -4 9 2 116.06 109.83 3.54 o -3 9 2 96.50 65.29 37.44 o -2 9 2 6.51 7.05 0.81 o -1 9 2 42.30 43.20 1.37 o 0 9 2 495.05 490.86 7.00 o 1 9 2 119.92 112.22 1.94 o 2 9 2 12.07 10.27 0.97 o 3 9 2 2.02 2.76 0.65 o 4 9 2 17.90 15.00 1.06 o 5 9 2 12.86 12.46 1.13 o -5 10 2 20.57 23.58 3.51 o -4 10 2 114.07 104.53 2.37 o -3 10 2 6.75 6.45 0.92 o -2 10 2 9.60 8.11 0.91 o -1 10 2 38.35 38.67 1.29 o 0 10 2 35.58 30.91 3.79 o 1 10 2 0.93 0.88 0.88 o 2 10 2 12.91 12.73 2.62 o 3 10 2 2.61 2.67 0.73 o 4 10 2 9.55 10.25 1.17 o 5 10 2 8.72 10.19 1.16 o -5 11 2 9.85 11.53 1.20 o -4 11 2 9.10 10.23 1.10 o -3 11 2 52.87 51.19 1.70 o -2 11 2 208.93 223.30 6.67 o -1 11 2 9.96 10.17 1.56 o 0 11 2 38.02 40.45 1.46 o 1 11 2 90.35 87.45 2.01 o 2 11 2 61.43 56.65 2.14 o 3 11 2 2.12 2.42 0.79 o 4 11 2 6.45 6.82 1.32 o -4 12 2 12.68 13.14 1.46 o -3 12 2 9.49 12.34 1.32 o -2 12 2 38.72 41.23 1.64 o -1 12 2 4.34 3.91 0.86 o 0 12 2 0.84 0.64 0.59 o 1 12 2 5.42 5.32 0.98 o 2 12 2 2.39 1.65 1.27 o 3 12 2 3.27 3.73 1.48 o -2 13 2 9.00 9.31 2.35 o -1 13 2 12.04 12.61 1.13 o 0 13 2 6.57 7.88 0.73 o 1 13 2 4.77 4.24 1.01 o 2 13 2 1.32 2.45 0.88 o -7 0 3 10.81 11.75 1.39 o -5 0 3 18.33 14.40 1.06 o -3 0 3 19.00 18.80 0.82 o -1 0 3 2582.20 3022.73 36.76 o 1 0 3 1623.61 1491.03 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