#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229657.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_2229657_Fobs loop_ _publ_author_name 'Chiririwa, Haleden' 'Moss, John R.' 'Su, Hong' 'Hendricks, Denver' 'Meijboom, Reinout' _publ_section_title ; 1,4-Bis[(2-pyridylethyl)iminomethyl]benzene ; _journal_coeditor_code GO2006 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o921 _journal_volume 67 _journal_year 2011 _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 106.009 _cell_angle_gamma 90.000 _cell_length_a 6.0078 _cell_length_b 26.0226 _cell_length_c 6.1319 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7485 _[local]_cod_data_source_file go2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hc134 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.84 _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 64.31 54.66 1.07 o 4 0 0 106.43 120.81 1.54 o 6 0 0 3.38 2.12 1.14 o 1 1 0 1728.22 1704.80 13.83 o 2 1 0 9.17 9.03 0.24 o 3 1 0 749.63 857.24 5.16 o 4 1 0 10.20 7.32 0.30 o 5 1 0 0.10 -0.10 0.26 o 6 1 0 1.02 0.78 0.45 o 7 1 0 18.01 15.49 1.71 o 1 2 0 65.21 66.33 0.65 o 2 2 0 622.31 620.44 3.95 o 3 2 0 448.19 525.31 3.10 o 4 2 0 4.99 6.31 0.26 o 5 2 0 15.96 13.86 0.77 o 6 2 0 57.22 52.51 1.46 o 7 2 0 17.03 13.87 1.32 o 1 3 0 224.21 227.71 2.21 o 2 3 0 291.76 292.23 3.43 o 3 3 0 2.10 0.69 0.23 o 4 3 0 163.26 165.64 1.74 o 5 3 0 4.77 6.66 0.62 o 6 3 0 124.73 120.53 2.43 o 7 3 0 31.91 28.87 1.18 o 0 4 0 1565.13 1488.57 13.35 o 1 4 0 1308.04 1275.06 9.67 o 2 4 0 12.13 14.82 0.49 o 3 4 0 0.05 0.34 0.28 o 4 4 0 313.61 333.89 2.91 o 5 4 0 14.84 12.31 0.87 o 6 4 0 90.41 81.43 1.93 o 7 4 0 6.63 6.18 0.76 o 1 5 0 10993.91 10756.57 88.89 o 2 5 0 1483.04 1589.85 13.09 o 3 5 0 159.87 159.98 2.01 o 4 5 0 235.76 254.37 2.96 o 5 5 0 77.61 80.95 1.47 o 6 5 0 2.66 2.77 0.85 o 7 5 0 4.77 5.10 0.76 o 0 6 0 2282.16 2249.63 19.96 o 1 6 0 5030.66 5010.62 40.84 o 2 6 0 498.73 477.81 4.02 o 3 6 0 122.55 110.16 1.90 o 4 6 0 0.53 -0.28 0.33 o 5 6 0 62.81 74.58 1.74 o 6 6 0 43.68 43.95 1.57 o 7 6 0 0.00 0.64 0.55 o 1 7 0 48.47 38.10 0.74 o 2 7 0 113.46 122.76 1.40 o 3 7 0 82.25 97.81 1.78 o 4 7 0 51.12 48.85 1.24 o 5 7 0 2.17 0.89 0.34 o 6 7 0 10.65 8.44 1.15 o 7 7 0 5.62 6.94 0.91 o 0 8 0 13.87 17.88 0.49 o 1 8 0 793.14 789.09 6.84 o 2 8 0 33.57 37.15 0.69 o 3 8 0 230.95 236.64 3.68 o 4 8 0 7.36 8.63 0.65 o 5 8 0 51.72 51.05 1.44 o 6 8 0 8.79 6.08 1.04 o 7 8 0 16.25 13.86 1.41 o 1 9 0 510.63 532.04 4.78 o 2 9 0 49.31 42.92 0.92 o 3 9 0 19.93 19.65 0.69 o 4 9 0 254.28 244.77 3.36 o 5 9 0 215.72 210.52 3.19 o 6 9 0 0.13 -0.74 1.14 o 7 9 0 4.24 7.56 1.63 o 0 10 0 542.37 526.13 5.92 o 1 10 0 30.14 28.40 0.58 o 2 10 0 23.07 28.45 0.76 o 3 10 0 47.99 52.25 1.18 o 4 10 0 143.78 134.77 2.66 o 5 10 0 5.21 5.92 0.79 o 6 10 0 93.86 97.60 5.14 o 7 10 0 3.55 4.63 1.15 o 1 11 0 50.71 45.43 0.57 o 2 11 0 234.92 259.22 3.67 o 3 11 0 431.83 451.08 5.01 o 4 11 0 252.93 246.78 3.99 o 5 11 0 90.13 83.62 1.96 o 6 11 0 0.59 2.44 0.98 o 7 11 0 7.71 7.95 1.27 o 0 12 0 1.65 3.62 0.40 o 1 12 0 26.43 26.88 0.47 o 2 12 0 5.37 3.96 0.69 o 3 12 0 1.94 1.39 0.40 o 4 12 0 84.00 79.80 2.10 o 5 12 0 75.01 74.24 1.91 o 6 12 0 11.12 14.69 2.12 o 7 12 0 6.45 7.80 1.39 o 1 13 0 2.41 2.81 0.26 o 2 13 0 241.98 256.35 3.28 o 3 13 0 45.57 48.57 1.26 o 4 13 0 151.22 153.92 3.78 o 5 13 0 188.10 180.74 3.16 o 6 13 0 110.00 115.02 3.58 o 7 13 0 4.71 8.90 1.50 o 0 14 0 48.75 44.07 1.15 o 1 14 0 0.29 0.09 0.19 o 2 14 0 85.21 89.88 1.70 o 3 14 0 16.69 14.81 0.78 o 4 14 0 21.74 18.92 1.81 o 5 14 0 65.15 66.64 1.85 o 6 14 0 16.55 17.91 1.67 o 7 14 0 0.21 0.08 1.04 o 1 15 0 0.49 -0.01 0.20 o 2 15 0 23.02 26.32 0.97 o 3 15 0 334.50 350.93 6.69 o 4 15 0 10.40 11.33 1.22 o 5 15 0 57.45 55.68 1.86 o 6 15 0 5.68 9.35 1.50 o 0 16 0 686.45 683.46 8.40 o 1 16 0 67.80 69.93 1.06 o 2 16 0 108.23 96.80 1.86 o 3 16 0 248.58 248.04 3.50 o 4 16 0 108.12 106.39 2.66 o 5 16 0 7.77 7.31 0.89 o 6 16 0 20.17 18.75 1.85 o 1 17 0 44.61 47.13 0.88 o 2 17 0 113.07 112.08 1.59 o 3 17 0 397.71 379.05 4.78 o 4 17 0 210.90 206.17 3.95 o 5 17 0 20.99 23.61 1.36 o 6 17 0 24.78 27.80 3.17 o 0 18 0 280.93 266.35 3.90 o 1 18 0 1.69 0.86 0.28 o 2 18 0 22.65 21.55 0.70 o 3 18 0 891.98 900.15 14.68 o 4 18 0 50.69 44.14 2.24 o 5 18 0 8.83 10.56 1.05 o 6 18 0 4.85 10.87 1.16 o 1 19 0 13.75 12.65 0.53 o 2 19 0 60.04 60.16 1.53 o 3 19 0 72.67 75.62 1.91 o 4 19 0 8.77 9.16 1.10 o 5 19 0 6.00 6.42 0.94 o 6 19 0 56.26 59.51 2.09 o 0 20 0 0.80 0.13 1.31 o 1 20 0 16.26 15.94 0.60 o 2 20 0 32.24 31.89 1.07 o 3 20 0 0.01 -0.36 0.60 o 4 20 0 172.91 168.48 4.15 o 5 20 0 0.89 1.27 0.71 o 6 20 0 1.11 0.61 0.77 o 1 21 0 83.21 79.56 2.01 o 2 21 0 44.97 42.95 1.11 o 3 21 0 2.88 2.86 0.71 o 4 21 0 8.02 9.27 2.11 o 5 21 0 3.15 3.15 1.44 o 6 21 0 6.68 9.58 1.18 o 0 22 0 55.32 66.75 2.31 o 1 22 0 564.46 532.33 5.37 o 2 22 0 300.30 301.56 3.57 o 3 22 0 70.85 71.41 1.91 o 4 22 0 28.32 30.74 1.75 o 5 22 0 0.96 0.70 0.77 o 1 23 0 35.24 37.34 1.07 o 2 23 0 689.71 672.76 7.53 o 3 23 0 26.48 25.46 0.92 o 4 23 0 17.18 18.57 1.57 o 5 23 0 44.81 52.96 2.04 o 0 24 0 15.48 19.07 1.41 o 1 24 0 9.71 8.63 0.64 o 2 24 0 199.15 199.94 3.30 o 3 24 0 1.94 1.30 0.71 o 4 24 0 0.00 0.55 0.98 o 5 24 0 12.60 14.20 1.37 o 1 25 0 8.57 7.96 0.67 o 2 25 0 2.93 3.00 0.67 o 3 25 0 2.33 1.67 1.01 o 4 25 0 4.20 3.90 1.03 o 5 25 0 1.68 2.88 1.00 o 0 26 0 7.40 5.98 1.06 o 1 26 0 3.61 4.67 0.82 o 2 26 0 85.15 85.10 2.39 o 3 26 0 0.02 -0.28 0.73 o 4 26 0 0.02 -0.35 1.43 o 5 26 0 7.14 5.15 1.06 o 1 27 0 85.03 85.41 1.95 o 2 27 0 85.61 87.43 2.16 o 3 27 0 1.06 -0.11 0.59 o 4 27 0 0.03 -0.45 0.67 o 0 28 0 44.10 42.66 2.11 o 1 28 0 164.57 169.64 4.36 o 2 28 0 37.85 39.10 1.74 o 3 28 0 45.18 40.19 1.56 o 4 28 0 14.52 15.84 1.63 o 1 29 0 2.84 2.85 0.61 o 2 29 0 1.76 4.06 1.03 o 3 29 0 0.31 0.65 0.67 o 4 29 0 15.77 16.68 1.69 o 0 30 0 7.74 7.09 1.24 o 1 30 0 5.26 6.54 0.73 o 2 30 0 18.40 17.45 1.84 o 3 30 0 0.23 -0.42 1.01 o 1 31 0 37.37 35.34 1.51 o 2 31 0 22.75 24.41 1.82 o 3 31 0 0.73 -0.17 0.91 o 0 32 0 1.92 2.19 1.09 o 1 32 0 1.34 1.66 0.98 o 2 32 0 22.98 24.38 2.14 o 3 32 0 0.17 -1.21 1.21 o 1 33 0 0.15 -0.46 0.91 o 2 33 0 3.36 3.44 1.85 o 0 34 0 19.20 20.70 4.16 o 1 34 0 0.74 1.09 0.98 o -7 0 1 9.15 10.78 1.63 o -5 0 1 5.64 6.75 0.87 o -3 0 1 404.22 475.77 4.29 o -1 0 1 17380.74 16252.84 202.78 o 1 0 1 1825.06 1856.26 23.26 o 3 0 1 44.40 60.23 3.59 o 5 0 1 43.44 46.92 1.53 o 7 0 1 38.69 41.63 2.94 o -7 1 1 39.43 35.97 1.84 o -6 1 1 3.18 2.59 0.50 o -5 1 1 0.12 -0.28 0.28 o -4 1 1 261.82 298.75 2.28 o -3 1 1 383.72 410.24 2.84 o -2 1 1 1041.59 1075.53 5.97 o -1 1 1 244.33 220.63 1.37 o 0 1 1 812.79 777.88 5.33 o 1 1 1 44.36 33.46 0.58 o 2 1 1 27.56 33.30 0.64 o 3 1 1 20.18 21.96 0.73 o 4 1 1 2.10 1.32 0.30 o 5 1 1 4.96 7.49 0.87 o 6 1 1 5.97 6.61 0.69 o 7 1 1 45.36 42.99 2.13 o -7 2 1 17.54 16.20 3.18 o -6 2 1 61.26 56.17 1.34 o -5 2 1 4.95 8.06 0.55 o -4 2 1 734.96 800.80 5.89 o -3 2 1 0.12 0.19 0.14 o -2 2 1 66.56 60.30 0.52 o -1 2 1 71.72 75.29 0.62 o 0 2 1 125.69 117.67 1.01 o 1 2 1 473.08 477.27 3.40 o 2 2 1 37.19 38.35 0.75 o 3 2 1 3.34 3.39 0.36 o 4 2 1 0.13 0.44 0.28 o 5 2 1 42.73 44.92 1.37 o 6 2 1 226.24 208.36 3.33 o 7 2 1 28.89 28.55 1.79 o -7 3 1 16.24 15.51 0.95 o -6 3 1 9.65 11.22 0.71 o -5 3 1 101.81 107.73 1.74 o -4 3 1 90.95 91.08 1.16 o -3 3 1 29.92 33.24 0.39 o -2 3 1 305.55 323.78 2.09 o -1 3 1 287.54 258.92 1.65 o 0 3 1 19.64 18.61 0.35 o 1 3 1 1132.56 1116.44 8.22 o 2 3 1 75.04 79.15 0.97 o 3 3 1 228.05 251.38 2.50 o 4 3 1 2.17 3.39 0.41 o 5 3 1 182.59 176.50 2.52 o 6 3 1 98.17 100.56 4.73 o 7 3 1 0.75 1.96 0.98 o -7 4 1 9.90 8.59 0.86 o -6 4 1 0.35 -0.10 0.41 o -5 4 1 30.66 30.31 0.85 o -4 4 1 1.63 2.89 0.35 o -3 4 1 140.72 131.73 1.53 o -2 4 1 82.63 87.00 0.71 o -1 4 1 2018.94 1900.81 10.77 o 0 4 1 527.76 559.23 3.96 o 1 4 1 52.94 58.02 0.95 o 2 4 1 40.52 50.79 0.87 o 3 4 1 131.32 136.69 1.81 o 4 4 1 0.05 0.85 0.33 o 5 4 1 72.24 69.76 1.46 o 6 4 1 7.18 7.55 0.90 o 7 4 1 27.85 30.74 1.34 o -7 5 1 1.45 2.36 0.87 o -6 5 1 13.04 12.23 0.83 o -5 5 1 10.73 12.67 0.66 o -4 5 1 29.78 32.19 0.63 o -3 5 1 19.83 23.10 0.65 o -2 5 1 10.75 6.91 0.32 o -1 5 1 12.51 12.33 0.33 o 0 5 1 9058.20 8596.62 57.71 o 1 5 1 3762.97 3800.20 27.38 o 2 5 1 9.70 10.22 0.62 o 3 5 1 67.80 69.88 2.04 o 4 5 1 5.48 11.03 0.78 o 5 5 1 55.90 48.42 1.28 o 6 5 1 1.10 1.03 0.59 o 7 5 1 7.15 6.26 0.86 o -7 6 1 0.71 1.97 0.65 o -6 6 1 10.86 8.73 0.71 o -5 6 1 9.26 9.52 0.49 o -4 6 1 6.64 6.59 0.58 o -3 6 1 538.04 623.69 4.88 o -2 6 1 574.50 622.79 4.70 o -1 6 1 743.72 730.87 4.13 o 0 6 1 4487.62 4376.72 27.35 o 1 6 1 5225.26 5145.46 37.20 o 2 6 1 534.32 557.60 7.28 o 3 6 1 1.09 1.96 0.47 o 4 6 1 276.90 284.94 3.39 o 5 6 1 359.15 356.17 4.21 o 6 6 1 18.39 18.50 1.05 o 7 6 1 9.48 11.63 1.18 o -7 7 1 7.04 5.84 0.79 o -6 7 1 62.17 52.73 1.52 o -5 7 1 352.82 325.91 3.07 o -4 7 1 1.50 2.44 0.33 o -3 7 1 430.80 499.58 4.88 o -2 7 1 1000.69 1065.14 7.72 o -1 7 1 7.64 5.77 0.23 o 0 7 1 490.73 487.80 3.36 o 1 7 1 1110.81 1076.04 8.18 o 2 7 1 307.53 311.93 4.18 o 3 7 1 0.69 1.05 0.56 o 4 7 1 0.46 0.28 0.42 o 5 7 1 334.01 317.85 3.90 o 6 7 1 0.25 0.42 0.55 o 7 7 1 6.49 4.22 0.82 o -7 8 1 5.15 5.72 0.81 o -6 8 1 90.53 88.11 1.74 o -5 8 1 77.29 88.20 1.75 o -4 8 1 5.09 3.70 0.38 o -3 8 1 2.69 1.91 0.33 o -2 8 1 2.54 2.92 0.28 o -1 8 1 134.18 143.18 1.11 o 0 8 1 209.95 221.74 1.64 o 1 8 1 143.87 142.29 1.54 o 2 8 1 1248.97 1271.98 12.04 o 3 8 1 7.15 5.90 0.66 o 4 8 1 2.66 2.23 0.86 o 5 8 1 37.42 39.83 1.69 o 6 8 1 25.51 24.66 1.22 o 7 8 1 22.60 24.84 1.42 o -7 9 1 12.43 13.39 1.44 o -6 9 1 1.45 0.56 0.65 o -5 9 1 235.24 232.20 4.44 o -4 9 1 0.73 0.20 0.29 o -3 9 1 64.24 64.41 1.13 o -2 9 1 277.08 301.15 2.64 o -1 9 1 77.52 82.54 0.94 o 0 9 1 180.52 174.68 1.38 o 1 9 1 28.22 31.91 0.46 o 2 9 1 18.85 25.27 0.94 o 3 9 1 0.75 1.74 0.59 o 4 9 1 119.24 128.64 2.92 o 5 9 1 0.00 0.33 1.06 o 6 9 1 16.66 16.92 1.50 o 7 9 1 1.57 2.90 1.09 o -7 10 1 0.03 0.83 1.06 o -6 10 1 27.11 29.84 1.63 o -5 10 1 12.18 10.34 1.04 o -4 10 1 0.03 0.59 0.31 o -3 10 1 188.95 176.25 1.87 o -2 10 1 67.80 67.69 0.97 o -1 10 1 60.13 54.40 0.67 o 0 10 1 26.65 29.82 0.46 o 1 10 1 0.83 1.88 0.21 o 2 10 1 685.17 711.94 7.26 o 3 10 1 24.28 24.09 1.10 o 4 10 1 197.74 191.60 3.45 o 5 10 1 154.79 161.57 3.82 o 6 10 1 7.80 9.54 1.32 o 7 10 1 5.00 4.30 1.21 o -7 11 1 1.00 1.59 0.98 o -6 11 1 84.64 91.53 4.82 o -5 11 1 4.11 1.93 0.54 o -4 11 1 0.14 -0.05 0.34 o -3 11 1 217.66 216.91 2.21 o -2 11 1 560.39 626.97 5.87 o -1 11 1 159.80 163.28 1.56 o 0 11 1 305.42 309.07 2.22 o 1 11 1 4559.57 4931.62 28.99 o 2 11 1 2572.32 2598.20 23.75 o 3 11 1 46.66 37.45 1.41 o 4 11 1 422.29 410.22 5.91 o 5 11 1 95.06 93.29 4.06 o 6 11 1 0.07 -0.57 0.81 o -7 12 1 2.00 1.80 1.02 o -6 12 1 60.38 60.35 3.18 o -5 12 1 8.57 4.46 0.65 o -4 12 1 21.14 15.62 0.83 o -3 12 1 42.11 63.47 1.05 o -2 12 1 4.61 1.77 0.33 o -1 12 1 159.39 181.61 2.36 o 0 12 1 147.83 161.59 1.48 o 1 12 1 18.54 16.97 0.53 o 2 12 1 1221.50 1269.52 12.26 o 3 12 1 211.68 199.55 3.46 o 4 12 1 695.49 674.77 8.70 o 5 12 1 4.34 6.16 0.91 o 6 12 1 0.51 1.21 1.39 o -7 13 1 37.66 38.10 2.30 o -6 13 1 50.95 48.74 2.42 o -5 13 1 12.34 11.52 0.83 o -4 13 1 8.68 7.07 1.13 o -3 13 1 4.52 6.18 0.47 o -2 13 1 24.68 23.55 0.73 o -1 13 1 292.45 305.73 2.64 o 0 13 1 0.41 0.39 0.21 o 1 13 1 66.06 71.73 0.87 o 2 13 1 4.00 3.73 0.53 o 3 13 1 561.99 546.98 6.15 o 4 13 1 110.11 106.34 2.60 o 5 13 1 4.45 4.67 1.06 o 6 13 1 7.53 8.90 1.44 o -7 14 1 99.66 103.68 7.18 o -6 14 1 47.76 46.20 2.36 o -5 14 1 5.15 4.36 0.70 o -4 14 1 77.17 73.22 1.67 o -3 14 1 2.71 4.24 0.45 o -2 14 1 3.36 4.55 0.26 o -1 14 1 5.56 7.16 0.37 o 0 14 1 53.28 57.94 0.98 o 1 14 1 23.35 23.81 0.62 o 2 14 1 73.26 69.51 1.54 o 3 14 1 5.82 6.06 0.65 o 4 14 1 4.40 4.37 0.78 o 5 14 1 3.82 2.56 0.78 o 6 14 1 0.06 0.53 1.88 o -7 15 1 2.82 2.35 2.04 o -6 15 1 26.23 26.17 1.63 o -5 15 1 1.62 1.35 0.59 o -4 15 1 430.19 437.55 5.61 o -3 15 1 1.25 2.54 0.51 o -2 15 1 0.74 1.51 0.25 o -1 15 1 73.82 77.94 1.08 o 0 15 1 55.15 54.35 0.96 o 1 15 1 88.95 98.09 1.24 o 2 15 1 35.58 41.29 1.26 o 3 15 1 1.19 2.09 0.56 o 4 15 1 41.54 39.06 1.66 o 5 15 1 0.52 -0.10 0.72 o 6 15 1 71.85 77.81 3.23 o -7 16 1 145.15 152.13 4.67 o -6 16 1 17.55 13.60 1.38 o -5 16 1 6.56 7.15 0.81 o -4 16 1 126.78 131.50 2.36 o -3 16 1 66.02 64.08 1.32 o -2 16 1 0.48 0.02 0.23 o -1 16 1 447.77 454.44 3.76 o 0 16 1 406.14 406.40 4.04 o 1 16 1 19.02 12.33 0.51 o 2 16 1 0.54 0.19 0.25 o 3 16 1 1165.13 1170.64 12.56 o 4 16 1 21.65 20.17 1.34 o 5 16 1 0.25 -0.60 0.62 o 6 16 1 4.30 1.98 1.09 o -6 17 1 3.15 3.16 1.45 o -5 17 1 0.01 -0.28 0.56 o -4 17 1 0.82 0.74 0.51 o -3 17 1 165.00 177.74 2.58 o -2 17 1 9.61 8.71 0.52 o -1 17 1 284.46 276.71 2.56 o 0 17 1 408.00 445.79 4.50 o 1 17 1 88.64 97.72 1.38 o 2 17 1 439.65 447.37 4.54 o 3 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