#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:14:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206668.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_2206668_Fobs loop_ _publ_author_name 'Muthamizhchelvan, Chellamuthu' 'Saminathan, Kolandaivelu' 'SethuSankar, Krishnan' 'Fraanje, Jan' 'Peschar, Rene' 'Sivakumar, Kandasamy' _publ_section_title ; 1-Dimethylammoniomethyl-6,8-dimethyl-2-phenyl-1,2-dihydroimidazo[1,2-a][1,8]naphthyridine picrate monohydrate ; _journal_coeditor_code CV6551 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2910 _journal_page_last o2912 _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 102.435 _cell_angle_beta 98.938 _cell_angle_gamma 92.123 _cell_length_a 7.1449 _cell_length_b 12.1932 _cell_length_c 15.7905 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.7986 _cod_data_source_file cv6551Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks04 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.49 _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 53.72 64.97 0.41 o 2 0 0 785.08 786.64 14.50 o 3 0 0 556.78 513.56 1.75 o 4 0 0 474.13 419.76 2.79 o 5 0 0 163.50 156.73 2.15 o 6 0 0 12.83 7.15 1.13 o 7 0 0 10.31 5.27 1.01 o 8 0 0 1.46 0.63 0.79 o -8 1 0 0.99 0.75 0.87 o -7 1 0 8.98 12.06 1.13 o -6 1 0 86.29 103.16 2.07 o -5 1 0 0.17 -0.46 0.87 o -4 1 0 601.67 629.65 3.40 o -3 1 0 108.33 111.18 1.62 o -2 1 0 1027.20 974.93 14.03 o -1 1 0 2382.73 2391.94 27.79 o 0 1 0 20.74 19.00 0.28 o 1 1 0 175.44 123.76 0.53 o 2 1 0 34407.45 37123.58 180.68 o 3 1 0 308.36 219.02 1.73 o 4 1 0 450.88 392.52 2.74 o 5 1 0 35.74 30.95 1.23 o 6 1 0 75.23 69.09 1.78 o 7 1 0 1.73 0.67 0.96 o 8 1 0 9.55 7.13 0.87 o -8 2 0 8.55 12.35 0.99 o -7 2 0 10.12 10.93 1.08 o -6 2 0 19.05 22.71 1.30 o -5 2 0 31.97 39.21 1.35 o -4 2 0 105.35 108.66 1.50 o -3 2 0 847.22 873.10 13.54 o -2 2 0 9.09 11.22 0.63 o -1 2 0 610.38 578.47 8.39 o 0 2 0 41.45 40.22 0.60 o 1 2 0 718.20 637.69 6.89 o 2 2 0 3947.74 3746.76 30.16 o 3 2 0 27.94 27.71 0.58 o 4 2 0 3336.61 2970.62 39.12 o 5 2 0 0.03 0.36 0.87 o 6 2 0 473.36 404.34 3.83 o 7 2 0 7.37 2.65 1.04 o 8 2 0 0.13 0.55 0.75 o -8 3 0 46.35 60.67 1.47 o -7 3 0 58.54 76.96 1.86 o -6 3 0 10.55 15.19 1.18 o -5 3 0 28.60 26.06 1.23 o -4 3 0 2.20 2.65 0.70 o -3 3 0 34.81 36.05 1.34 o -2 3 0 132.74 137.64 0.87 o -1 3 0 73.10 70.67 0.87 o 0 3 0 4320.44 4130.56 28.78 o 1 3 0 328.80 309.77 5.93 o 2 3 0 80.05 67.16 0.70 o 3 3 0 146.38 122.97 1.27 o 4 3 0 223.36 206.90 2.20 o 5 3 0 45.36 39.17 1.47 o 6 3 0 517.42 422.83 3.90 o 7 3 0 23.08 18.71 1.16 o 8 3 0 152.86 111.50 1.62 o -8 4 0 43.51 59.44 1.35 o -7 4 0 5.03 7.34 1.08 o -6 4 0 1.01 2.65 0.99 o -5 4 0 11.25 31.11 1.28 o -4 4 0 49.76 55.29 1.28 o -3 4 0 986.78 1192.97 11.08 o -2 4 0 206.03 183.08 1.09 o -1 4 0 4.50 6.09 0.45 o 0 4 0 559.48 546.78 8.46 o 1 4 0 1324.42 1229.56 12.64 o 2 4 0 43.31 44.84 0.66 o 3 4 0 348.11 318.67 1.73 o 4 4 0 239.96 213.95 2.39 o 5 4 0 64.74 57.59 1.64 o 6 4 0 0.05 1.25 0.96 o 7 4 0 6.31 6.43 0.91 o 8 4 0 57.08 39.28 0.99 o -8 5 0 28.61 39.05 1.18 o -7 5 0 0.09 -0.36 0.96 o -6 5 0 2.10 3.23 1.06 o -5 5 0 89.19 104.34 1.98 o -4 5 0 1.93 1.11 0.82 o -3 5 0 36.22 92.63 4.26 o -2 5 0 970.53 1152.83 8.06 o -1 5 0 300.41 319.11 6.94 o 0 5 0 1395.24 1443.92 15.13 o 1 5 0 142.89 140.83 1.02 o 2 5 0 1112.12 1024.06 5.91 o 3 5 0 0.63 0.15 0.51 o 4 5 0 228.51 198.82 2.46 o 5 5 0 36.33 38.08 1.47 o 6 5 0 3.42 1.61 0.96 o 7 5 0 0.22 0.96 0.79 o 8 5 0 0.86 0.94 0.55 o -8 6 0 0.02 0.67 0.67 o -7 6 0 81.52 109.86 1.98 o -6 6 0 1.47 2.36 1.06 o -5 6 0 141.15 166.70 2.51 o -4 6 0 1.03 0.29 0.91 o -3 6 0 132.74 145.99 1.33 o -2 6 0 246.85 289.36 6.03 o -1 6 0 1330.65 1452.48 9.81 o 0 6 0 1713.26 1722.11 18.70 o 1 6 0 81.01 91.38 1.34 o 2 6 0 482.11 454.27 8.00 o 3 6 0 6.10 4.06 0.61 o 4 6 0 234.68 201.28 2.58 o 5 6 0 86.13 72.28 1.83 o 6 6 0 4.84 4.57 0.96 o 7 6 0 7.59 7.22 0.87 o -8 7 0 35.77 40.82 0.94 o -7 7 0 0.00 -0.19 0.84 o -6 7 0 76.28 92.13 2.00 o -5 7 0 13.79 11.75 1.16 o -4 7 0 16.39 21.17 1.20 o -3 7 0 113.37 121.50 1.88 o -2 7 0 103.41 98.45 1.59 o -1 7 0 273.28 334.83 2.71 o 0 7 0 161.08 164.71 1.95 o 1 7 0 0.14 0.36 0.77 o 2 7 0 408.10 401.68 3.17 o 3 7 0 295.39 270.49 2.88 o 4 7 0 87.75 70.74 1.76 o 5 7 0 4.27 4.29 1.01 o 6 7 0 22.21 14.55 1.04 o 7 7 0 0.00 0.43 0.67 o -7 8 0 0.62 2.00 0.79 o -6 8 0 94.51 106.38 1.95 o -5 8 0 0.10 -0.24 1.04 o -4 8 0 132.14 147.85 2.36 o -3 8 0 183.77 187.99 2.46 o -2 8 0 37.71 33.89 1.25 o -1 8 0 14.17 15.46 1.08 o 0 8 0 34.94 31.77 1.28 o 1 8 0 6.59 5.13 0.94 o 2 8 0 24.82 25.19 1.23 o 3 8 0 1.87 1.71 0.94 o 4 8 0 7.25 6.21 1.06 o 5 8 0 6.44 4.65 1.01 o 6 8 0 3.75 1.20 0.84 o 7 8 0 14.50 10.72 0.63 o -7 9 0 0.81 1.16 0.67 o -6 9 0 19.45 19.92 1.13 o -5 9 0 61.67 82.19 1.88 o -4 9 0 32.87 35.09 1.45 o -3 9 0 0.18 0.91 0.96 o -2 9 0 28.70 35.09 1.35 o -1 9 0 99.72 93.78 2.02 o 0 9 0 5.14 4.36 1.04 o 1 9 0 54.44 55.73 1.59 o 2 9 0 1.13 0.70 1.01 o 3 9 0 6.57 5.18 1.11 o 4 9 0 9.09 9.08 1.06 o 5 9 0 7.28 6.67 0.89 o 6 9 0 16.38 12.91 0.79 o -6 10 0 5.68 9.94 0.89 o -5 10 0 17.23 17.80 1.11 o -4 10 0 12.33 8.45 1.16 o -3 10 0 19.57 10.31 1.13 o -2 10 0 55.37 57.99 1.66 o -1 10 0 15.90 13.53 1.35 o 0 10 0 195.48 165.94 2.56 o 1 10 0 65.72 59.47 1.73 o 2 10 0 12.19 9.66 1.11 o 3 10 0 4.47 5.90 1.06 o 4 10 0 4.09 5.42 1.01 o 5 10 0 3.52 1.95 0.79 o 6 10 0 0.63 0.75 0.55 o -6 11 0 0.65 0.31 0.67 o -5 11 0 29.84 34.01 1.18 o -4 11 0 36.04 38.71 1.40 o -3 11 0 43.22 48.15 1.54 o -2 11 0 7.59 8.24 1.16 o -1 11 0 7.06 8.79 1.30 o 0 11 0 74.06 56.24 1.76 o 1 11 0 12.97 11.34 1.13 o 2 11 0 125.02 99.32 2.07 o 3 11 0 18.38 16.50 1.13 o 4 11 0 105.30 87.55 1.69 o 5 11 0 23.59 19.39 0.79 o -5 12 0 3.26 3.68 0.77 o -4 12 0 10.63 13.00 0.99 o -3 12 0 14.82 15.27 1.08 o -2 12 0 13.33 13.77 1.18 o -1 12 0 22.50 23.00 1.35 o 0 12 0 7.99 9.61 1.04 o 1 12 0 7.86 4.05 1.01 o 2 12 0 124.27 92.14 1.86 o 3 12 0 0.03 -0.17 0.77 o 4 12 0 0.05 1.08 0.67 o -4 13 0 3.43 2.34 0.70 o -3 13 0 13.67 19.75 0.99 o -2 13 0 22.39 29.67 1.20 o -1 13 0 60.03 60.79 1.59 o 0 13 0 69.25 59.81 1.52 o 1 13 0 40.93 37.53 1.20 o 2 13 0 20.43 16.45 0.94 o 3 13 0 1.15 2.48 0.67 o -3 14 0 8.16 12.28 0.77 o -2 14 0 0.28 -0.05 0.72 o -1 14 0 12.73 13.68 0.94 o 0 14 0 2.79 3.59 0.72 o 1 14 0 1.37 0.91 0.67 o 2 14 0 0.54 -0.36 0.60 o -3 -13 1 22.73 20.02 0.96 o -2 -13 1 3.26 3.85 0.77 o -4 -12 1 260.80 273.25 2.44 o -3 -12 1 11.81 13.58 1.01 o -2 -12 1 71.83 73.50 1.71 o -1 -12 1 4.32 6.67 1.01 o 0 -12 1 6.73 6.12 1.06 o 1 -12 1 7.37 4.65 1.13 o 2 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