#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237782.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_2237782_Fobs loop_ _publ_author_name 'Centore, Roberto' 'Piccialli, Vincenzo' 'Tuzi, Angela' _publ_section_title ; 3,3'-({4-[(4,5-Dicyano-1H-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid ; _journal_coeditor_code BX2439 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o802 _journal_page_last o803 _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 105.400 _cell_angle_beta 103.960 _cell_angle_gamma 104.840 _cell_length_a 6.8950 _cell_length_b 10.4430 _cell_length_c 13.3730 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7577 _[local]_cod_data_source_file bx2439Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' imid33 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.69 _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 0 183.11 244.28 13.43 o 2 0 0 12.78 13.13 18.28 o 3 0 0 678.76 657.52 24.70 o 4 0 0 255.16 234.31 12.00 o 5 0 0 228.57 225.04 14.60 o 6 0 0 0.39 -9.59 49.89 o 7 0 0 58.27 41.74 19.59 o 8 0 0 54.65 82.77 38.31 o -8 1 0 6.12 -6.81 36.29 o -7 1 0 12.30 6.51 30.13 o -6 1 0 51.50 45.82 14.28 o -5 1 0 110.26 118.45 12.68 o -4 1 0 124.25 122.93 10.52 o -3 1 0 2755.31 2651.86 38.24 o -2 1 0 11808.67 11163.74 231.29 o -1 1 0 28.70 35.87 12.16 o 0 1 0 190.73 285.67 27.07 o 1 1 0 817.20 900.60 22.02 o 2 1 0 0.29 -3.01 18.12 o 3 1 0 2.16 26.16 11.06 o 4 1 0 20.41 29.51 13.14 o 5 1 0 0.14 -28.30 29.30 o 6 1 0 50.23 39.04 20.36 o 7 1 0 15.94 20.24 24.09 o 8 1 0 6.88 1.98 43.47 o -8 2 0 3.55 -14.67 58.32 o -7 2 0 10.53 -31.31 31.31 o -6 2 0 0.13 4.40 16.52 o -5 2 0 50.66 45.46 12.49 o -4 2 0 433.82 450.17 24.01 o -3 2 0 307.54 286.11 17.01 o -2 2 0 10949.86 10206.50 67.56 o -1 2 0 711.83 558.06 62.62 o 0 2 0 556.52 623.17 45.08 o 1 2 0 2676.12 2412.51 144.98 o 2 2 0 149.17 160.93 13.53 o 3 2 0 229.84 239.63 30.51 o 4 2 0 50.05 31.25 27.41 o 5 2 0 0.11 -27.64 27.64 o 6 2 0 3.12 -27.68 60.62 o 7 2 0 0.77 -32.88 47.14 o -8 3 0 10.71 22.01 22.02 o -7 3 0 0.13 -14.44 31.35 o -6 3 0 11.75 27.22 12.80 o -5 3 0 17.75 21.67 12.00 o -4 3 0 1027.04 1008.15 80.63 o -3 3 0 612.36 590.81 41.58 o -2 3 0 541.73 519.67 22.84 o -1 3 0 923.13 862.98 24.55 o 0 3 0 1626.12 1839.34 32.96 o 1 3 0 3.20 -12.21 17.84 o 2 3 0 231.99 259.28 25.92 o 3 3 0 488.31 531.76 31.25 o 4 3 0 11.80 14.90 15.53 o 5 3 0 132.48 156.07 26.15 o 6 3 0 14.98 7.81 38.37 o 7 3 0 1.09 6.54 34.02 o -8 4 0 3.69 -5.76 35.11 o -7 4 0 2.03 21.65 30.53 o -6 4 0 2.65 7.30 41.98 o -5 4 0 183.00 160.11 13.32 o -4 4 0 1015.67 1015.49 32.68 o -3 4 0 1130.18 1027.72 35.15 o -2 4 0 217.22 218.62 12.98 o -1 4 0 10.79 -22.08 22.08 o 0 4 0 654.60 804.92 33.20 o 1 4 0 2632.70 2628.42 42.40 o 2 4 0 13.07 19.60 12.07 o 3 4 0 11.76 -9.54 41.41 o 4 4 0 0.64 -1.36 30.97 o 5 4 0 48.08 32.78 14.51 o 6 4 0 1.14 -17.27 32.60 o 7 4 0 2.02 -10.76 39.07 o -8 5 0 2.93 -5.42 35.04 o -7 5 0 40.37 34.78 18.98 o -6 5 0 4.63 1.44 32.57 o -5 5 0 458.95 471.54 27.77 o -4 5 0 113.38 102.36 11.41 o -3 5 0 10.20 -14.66 20.35 o -2 5 0 369.37 324.01 17.20 o -1 5 0 330.41 295.24 15.89 o 0 5 0 189.48 169.59 11.24 o 1 5 0 335.59 355.23 19.74 o 2 5 0 37.32 42.74 21.79 o 3 5 0 0.57 -7.06 25.21 o 4 5 0 216.33 200.03 15.08 o 5 5 0 53.43 42.54 19.58 o 6 5 0 30.09 14.68 35.40 o -8 6 0 22.29 26.71 21.48 o -7 6 0 55.14 26.44 37.45 o -6 6 0 0.58 -1.23 28.02 o -5 6 0 32.86 31.78 16.97 o -4 6 0 49.28 38.03 11.97 o -3 6 0 0.76 29.11 21.25 o -2 6 0 59.45 67.58 9.83 o -1 6 0 499.31 527.92 26.71 o 0 6 0 28.08 -9.09 20.66 o 1 6 0 13.57 -25.29 25.29 o 2 6 0 133.40 163.64 12.92 o 3 6 0 88.40 79.91 56.49 o 4 6 0 26.01 -15.85 45.71 o 5 6 0 29.03 5.44 33.81 o 6 6 0 1.10 -37.40 40.54 o -8 7 0 3.11 11.74 22.88 o -7 7 0 32.96 71.10 20.30 o -6 7 0 1.64 17.15 26.15 o -5 7 0 84.93 90.08 13.68 o -4 7 0 1.37 -8.19 25.67 o -3 7 0 79.69 110.99 12.90 o -2 7 0 3.42 27.72 21.28 o -1 7 0 21.71 31.93 16.34 o 0 7 0 64.71 69.39 11.68 o 1 7 0 39.02 41.71 12.33 o 2 7 0 22.09 -6.37 26.46 o 3 7 0 45.53 41.53 16.99 o 4 7 0 55.26 66.43 23.28 o 5 7 0 3.16 12.23 33.62 o -8 8 0 14.41 62.63 17.39 o -7 8 0 31.11 37.95 20.60 o -6 8 0 0.03 3.07 31.76 o -5 8 0 3.42 -1.26 31.20 o -4 8 0 40.56 42.38 26.78 o -3 8 0 3.20 43.72 15.94 o -2 8 0 67.07 58.20 16.98 o -1 8 0 10.92 -13.35 26.07 o 0 8 0 35.30 36.25 26.88 o 1 8 0 514.79 486.66 27.13 o 2 8 0 0.03 23.03 28.44 o 3 8 0 0.41 28.38 29.97 o 4 8 0 55.30 70.96 16.86 o -8 9 0 7.23 28.05 35.81 o -7 9 0 2.77 -0.48 21.00 o -6 9 0 17.36 17.36 32.20 o -5 9 0 3.43 30.45 29.73 o -4 9 0 51.60 30.22 28.76 o -3 9 0 3.86 -28.11 28.11 o -2 9 0 4.70 7.96 19.27 o -1 9 0 39.33 59.64 13.02 o 0 9 0 2.71 19.88 26.42 o 1 9 0 20.18 35.22 13.50 o 2 9 0 56.48 71.48 15.24 o 3 9 0 2.08 44.07 33.38 o 4 9 0 0.33 -33.19 49.32 o -7 10 0 7.43 -4.02 24.32 o -6 10 0 0.96 8.84 20.55 o -5 10 0 2.56 4.95 39.91 o -4 10 0 0.03 -19.54 19.54 o -3 10 0 2.00 0.07 27.08 o -2 10 0 3.32 26.34 27.74 o -1 10 0 138.99 155.10 29.19 o 0 10 0 0.23 -44.98 55.23 o 1 10 0 51.83 36.84 29.92 o 2 10 0 20.90 -7.63 33.25 o 3 10 0 2.47 -5.86 35.55 o -7 11 0 0.24 -22.55 38.55 o -6 11 0 14.21 15.86 22.17 o -5 11 0 13.80 -33.33 33.33 o -4 11 0 3.98 11.55 30.64 o -3 11 0 42.27 64.54 19.67 o -2 11 0 3.06 -27.19 42.38 o -1 11 0 19.85 8.63 19.67 o 0 11 0 39.19 36.82 20.80 o 1 11 0 16.90 15.77 33.80 o 2 11 0 2.45 4.39 36.37 o -6 12 0 0.13 -26.98 38.68 o -5 12 0 5.86 -18.66 57.69 o -4 12 0 0.79 16.13 20.50 o -3 12 0 3.94 33.91 20.23 o -2 12 0 0.25 21.54 20.60 o -1 12 0 2.78 -31.17 34.02 o 0 12 0 1.29 9.02 37.74 o -4 13 0 21.22 12.66 40.22 o -3 13 0 11.40 -2.81 22.83 o -2 13 0 0.06 -1.42 31.08 o 1 -13 1 0.39 -43.13 53.33 o 2 -13 1 14.62 36.24 57.23 o 3 -13 1 14.30 52.65 50.01 o 4 -13 1 8.03 -14.11 51.73 o -1 -12 1 46.70 20.07 52.65 o 0 -12 1 2.84 -40.14 50.93 o 1 -12 1 4.47 -7.57 44.62 o 2 -12 1 19.46 21.22 22.71 o 3 -12 1 2.52 0.00 44.39 o 4 -12 1 0.09 -12.62 49.66 o 5 -12 1 36.71 -23.86 56.09 o 6 -12 1 2.15 42.67 57.23 o -2 -11 1 43.53 16.75 51.50 o -1 -11 1 7.14 27.87 42.90 o 0 -11 1 13.62 -44.50 44.50 o 1 -11 1 35.09 74.90 21.79 o 2 -11 1 29.23 47.83 46.68 o 3 -11 1 15.03 -46.68 46.68 o 4 -11 1 7.26 33.95 46.22 o 5 -11 1 5.00 7.23 45.42 o 6 -11 1 1.66 5.28 52.88 o 7 -11 1 4.98 5.73 56.55 o -3 -10 1 39.45 80.17 23.40 o -2 -10 1 16.85 -47.60 47.60 o -1 -10 1 0.35 -8.95 43.36 o 0 -10 1 67.27 91.87 20.76 o 1 -10 1 5.17 -6.19 19.50 o 2 -10 1 0.09 -30.51 42.32 o 3 -10 1 15.60 16.63 19.50 o 4 -10 1 24.94 38.42 40.03 o 5 -10 1 4.96 -26.15 47.26 o 6 -10 1 4.01 -49.55 49.55 o 7 -10 1 1.69 13.42 55.86 o -4 -9 1 0.72 45.31 23.74 o -3 -9 1 1.24 -5.85 21.68 o -2 -9 1 0.07 25.92 41.06 o -1 -9 1 0.43 -34.87 40.83 o 0 -9 1 1.34 -40.37 40.37 o 1 -9 1 10.08 13.42 37.62 o 2 -9 1 0.16 -21.56 38.19 o 3 -9 1 63.74 69.51 19.50 o 4 -9 1 7.78 0.00 19.27 o 5 -9 1 60.15 72.26 21.22 o 6 -9 1 0.06 33.49 43.81 o 7 -9 1 9.19 -50.58 51.38 o 8 -9 1 10.19 26.04 58.61 o -5 -8 1 63.38 46.34 55.28 o -4 -8 1 1.41 0.00 44.62 o -3 -8 1 28.27 -21.68 42.55 o -2 -8 1 31.67 20.76 41.29 o -1 -8 1 13.37 13.42 35.79 o 0 -8 1 76.64 87.51 18.35 o 1 -8 1 304.48 330.44 27.41 o 2 -8 1 69.26 41.52 18.58 o 3 -8 1 0.22 -38.54 38.54 o 4 -8 1 0.37 29.25 39.34 o 5 -8 1 24.28 53.33 19.73 o 6 -8 1 6.88 38.65 22.25 o 7 -8 1 4.78 12.62 23.86 o 8 -8 1 26.39 -55.51 58.84 o -5 -7 1 1.16 -48.75 48.75 o -4 -7 1 25.43 37.28 20.19 o -3 -7 1 27.47 -40.95 40.95 o -2 -7 1 205.35 195.10 20.42 o -1 -7 1 40.93 16.86 16.86 o 0 -7 1 37.94 -1.26 36.13 o 1 -7 1 1.73 19.50 31.20 o 2 -7 1 34.90 20.53 15.71 o 3 -7 1 68.18 93.48 17.09 o 4 -7 1 127.99 145.89 20.19 o 5 -7 1 11.87 -11.70 42.90 o 6 -7 1 37.07 -21.56 44.96 o 7 -7 1 6.50 5.51 22.60 o 8 -7 1 0.14 69.74 25.00 o -6 -6 1 0.67 -27.99 47.26 o -5 -6 1 17.62 -42.67 47.14 o -4 -6 1 0.05 12.73 18.24 o -3 -6 1 221.98 193.03 19.61 o -2 -6 1 37.90 16.86 34.87 o -1 -6 1 0.12 -10.90 31.08 o 0 -6 1 422.45 484.82 35.67 o 1 -6 1 46.27 31.43 13.53 o 2 -6 1 156.37 168.83 15.37 o 3 -6 1 0.45 33.26 31.43 o 4 -6 1 19.98 36.70 17.78 o 5 -6 1 2.93 -39.11 41.98 o 6 -6 1 110.83 130.41 21.56 o 7 -6 1 9.61 37.74 47.26 o 8 -6 1 20.33 40.72 25.23 o -6 -5 1 76.83 48.75 51.84 o -5 -5 1 28.47 8.60 41.18 o -4 -5 1 12.70 8.83 34.98 o -3 -5 1 35.02 16.06 36.24 o -2 -5 1 18.95 -19.15 31.43 o -1 -5 1 293.34 392.03 30.28 o 0 -5 1 29.84 4.36 25.00 o 1 -5 1 52.97 21.68 12.62 o 2 -5 1 126.54 116.76 13.99 o 3 -5 1 104.00 97.95 14.45 o 4 -5 1 183.80 177.55 17.89 o 5 -5 1 55.54 31.08 41.06 o 6 -5 1 40.75 -10.78 43.36 o 7 -5 1 1.36 26.04 45.99 o 8 -5 1 3.92 -56.20 56.20 o -7 -4 1 13.68 -19.73 51.27 o -6 -4 1 1.45 -21.68 21.68 o -5 -4 1 18.90 19.38 39.46 o -4 -4 1 10.28 -4.70 38.65 o -3 -4 1 52.44 78.45 15.14 o -2 -4 1 214.64 176.98 18.35 o -1 -4 1 710.68 731.31 38.08 o 0 -4 1 2359.00 2747.21 56.66 o 1 -4 1 256.09 233.64 17.89 o 2 -4 1 0.24 -25.92 25.92 o 3 -4 1 0.03 25.35 26.84 o 4 -4 1 57.30 25.12 34.64 o 5 -4 1 47.41 33.72 19.04 o 6 -4 1 35.82 46.11 20.42 o 7 -4 1 48.02 38.88 23.74 o 8 -4 1 6.16 -36.36 53.45 o -7 -3 1 57.98 31.54 52.30 o -6 -3 1 0.07 -45.76 45.76 o -5 -3 1 234.41 242.47 22.14 o -4 -3 1 21.64 39.46 16.29 o -3 -3 1 515.46 576.01 36.36 o -2 -3 1 389.86 446.74 31.66 o -1 -3 1 24.88 29.94 11.81 o 0 -3 1 1745.24 2247.94 47.71 o 1 -3 1 3.91 -9.86 25.58 o 2 -3 1 681.70 662.26 34.98 o 3 -3 1 321.62 332.62 27.87 o 4 -3 1 266.07 301.88 23.86 o 5 -3 1 26.54 10.55 18.70 o 6 -3 1 87.54 99.56 20.65 o 7 -3 1 0.22 -22.71 22.71 o 8 -3 1 0.66 -39.34 53.91 o -7 -2 1 52.42 43.36 23.28 o -6 -2 1 5.50 -16.17 39.11 o -5 -2 1 17.17 30.74 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2 1 94.75 76.39 11.35 o 1 2 1 1101.38 914.13 43.01 o 2 2 1 92.35 93.48 12.96 o 3 2 1 78.94 60.79 15.14 o 4 2 1 22.85 39.80 17.20 o 5 2 1 1.42 3.56 38.19 o 6 2 1 185.30 197.05 24.77 o 7 2 1 24.63 10.55 50.58 o -8 3 1 0.01 12.39 45.19 o -7 3 1 0.01 -40.60 40.60 o -6 3 1 4.19 13.30 36.36 o -5 3 1 46.44 31.54 15.83 o -4 3 1 4559.17 4457.80 76.85 o -3 3 1 523.08 460.16 32.57 o -2 3 1 236.45 231.11 17.78 o -1 3 1 411.85 493.08 30.39 o 0 3 1 0.09 7.11 24.20 o 1 3 1 1353.99 1353.76 45.19 o 2 3 1 1476.47 1433.59 47.37 o 3 3 1 78.37 64.34 16.06 o 4 3 1 115.70 98.75 19.04 o 5 3 1 4.62 -32.80 41.06 o 6 3 1 69.62 47.14 23.86 o 7 3 1 5.63 25.46 52.53 o -8 4 1 2.26 -2.52 48.86 o -7 4 1 19.55 -26.72 42.09 o -6 4 1 2.24 -20.30 34.29 o -5 4 1 0.62 -26.04 34.75 o -4 4 1 584.30 576.01 38.77 o -3 4 1 630.80 629.68 35.90 o -2 4 1 173.83 173.65 14.80 o -1 4 1 1457.80 1276.23 46.11 o 0 4 1 566.55 583.00 32.80 o 1 4 1 213.29 228.13 16.06 o 2 4 1 46.09 11.47 30.97 o 3 4 1 71.24 76.16 18.01 o 4 4 1 76.40 90.38 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