#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180974 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205470.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_2205470_Fobs loop_ _publ_author_name 'Ding, Cai-Feng' 'Zhu, Mei' 'Li, Xue-Mei' 'Zhang, Shu-Sheng' 'Xu, Hong' 'Ouyang, Ping-Kai' _publ_section_title ; 1,6-Bis(pyridine-4-carboxamido)hexane ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1103 _journal_page_last o1104 _journal_volume 61 _journal_year 2005 _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 91.067 _cell_angle_gamma 90.000 _cell_length_a 5.0940 _cell_length_b 5.2911 _cell_length_c 30.7593 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8101 _cod_data_source_file cv6474Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p048m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.36 _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 1807.39 1874.84 11.63 o 2 0 0 259.10 315.51 4.55 o 3 0 0 0.39 0.58 0.29 o 4 0 0 7.79 7.89 0.71 o 5 0 0 229.34 244.44 6.95 o 6 0 0 0.96 0.27 0.99 o 1 1 0 404.63 442.28 2.94 o 2 1 0 1.09 0.14 0.18 o 3 1 0 79.21 82.93 1.04 o 4 1 0 760.01 783.33 6.20 o 5 1 0 16.03 19.01 1.59 o 6 1 0 10.68 11.33 1.43 o 0 2 0 544.40 572.15 7.85 o 1 2 0 296.28 297.60 2.82 o 2 2 0 149.51 152.17 1.68 o 3 2 0 7.90 7.34 0.62 o 4 2 0 48.63 41.12 1.30 o 5 2 0 13.19 12.61 0.97 o 1 3 0 117.51 127.33 3.29 o 2 3 0 40.95 38.18 1.58 o 3 3 0 10.73 9.24 0.67 o 4 3 0 0.24 0.48 0.34 o 5 3 0 55.37 61.31 2.12 o 0 4 0 12.55 12.72 1.44 o 1 4 0 45.06 46.02 1.94 o 2 4 0 75.38 73.13 1.93 o 3 4 0 68.61 64.20 2.06 o 4 4 0 3.37 3.76 0.76 o 1 5 0 2.06 4.05 0.78 o 2 5 0 26.91 23.85 1.80 o 3 5 0 58.45 59.12 2.11 o 4 5 0 3.51 1.99 0.75 o 1 6 0 0.65 0.57 0.99 o 2 6 0 12.49 12.03 1.24 o -6 1 1 1.30 1.77 0.69 o -5 1 1 5.50 4.74 0.96 o -4 1 1 109.05 110.54 2.58 o -3 1 1 269.03 274.62 2.12 o -2 1 1 991.92 1023.00 5.26 o -1 1 1 1128.89 1187.47 6.90 o 0 1 1 6.89 7.43 0.41 o 1 1 1 1.88 3.06 0.68 o 2 1 1 70.05 75.95 0.75 o 3 1 1 342.67 375.61 2.71 o 4 1 1 97.90 100.24 2.78 o 5 1 1 170.19 172.26 4.08 o 6 1 1 9.98 13.70 1.53 o -5 2 1 147.20 147.35 2.66 o -4 2 1 165.31 158.91 2.51 o -3 2 1 1.92 1.28 0.36 o -2 2 1 602.84 610.27 3.98 o -1 2 1 16.86 15.30 0.58 o 0 2 1 446.20 438.91 4.56 o 1 2 1 598.42 624.51 4.85 o 2 2 1 410.07 454.35 3.89 o 3 2 1 31.49 34.67 0.96 o 4 2 1 54.41 51.57 1.41 o 5 2 1 29.95 30.79 1.27 o -5 3 1 34.46 36.38 1.73 o -4 3 1 4.98 4.79 0.65 o -3 3 1 58.94 57.04 1.32 o -2 3 1 131.26 144.30 2.12 o -1 3 1 457.50 477.81 4.41 o 0 3 1 69.93 64.51 2.35 o 1 3 1 163.30 175.72 2.30 o 2 3 1 113.76 113.86 2.57 o 3 3 1 14.81 15.85 0.81 o 4 3 1 13.33 12.20 0.82 o 5 3 1 27.78 24.56 1.56 o -4 4 1 21.83 20.25 1.72 o -3 4 1 0.84 1.05 0.52 o -2 4 1 48.58 49.48 1.64 o -1 4 1 23.29 22.25 1.12 o 0 4 1 17.04 17.23 1.08 o 1 4 1 138.53 138.02 2.84 o 2 4 1 9.51 7.58 1.26 o 3 4 1 55.96 51.44 1.55 o 4 4 1 3.02 2.24 0.66 o -4 5 1 6.14 4.58 1.08 o -3 5 1 0.34 0.84 0.46 o -2 5 1 16.29 18.82 1.29 o -1 5 1 108.61 101.19 3.07 o 0 5 1 0.19 0.63 0.81 o 1 5 1 34.85 39.20 2.03 o 2 5 1 42.08 41.37 2.07 o 3 5 1 33.69 31.63 1.59 o 4 5 1 0.00 -0.42 0.57 o -2 6 1 14.14 15.04 1.31 o -1 6 1 79.38 75.43 2.20 o 1 6 1 7.14 9.36 2.30 o 2 6 1 0.20 0.96 0.43 o -6 0 2 6.11 8.75 1.71 o -5 0 2 23.67 28.96 2.53 o -4 0 2 78.60 82.67 1.78 o -3 0 2 394.81 419.26 4.14 o -2 0 2 64.30 56.20 1.17 o -1 0 2 8156.05 7432.82 59.59 o 0 0 2 9.06 6.41 0.27 o 1 0 2 367.41 331.79 3.15 o 2 0 2 257.38 248.91 3.22 o 3 0 2 80.64 84.46 1.50 o 4 0 2 1.77 1.62 0.58 o 5 0 2 109.24 112.70 4.60 o 6 0 2 22.54 26.89 2.89 o -6 1 2 3.20 3.84 0.98 o -5 1 2 1.89 2.19 0.54 o -4 1 2 0.01 -0.53 0.53 o -3 1 2 192.50 212.84 1.82 o -2 1 2 25.56 24.62 0.58 o -1 1 2 78.41 67.07 0.72 o 0 1 2 728.20 796.91 7.72 o 1 1 2 896.32 879.36 6.18 o 2 1 2 1094.06 1176.39 6.21 o 3 1 2 151.50 143.82 1.47 o 4 1 2 0.26 0.42 0.38 o 5 1 2 18.99 18.84 1.59 o 6 1 2 0.51 1.17 1.76 o -5 2 2 38.47 41.92 1.45 o -4 2 2 140.32 146.18 2.37 o -3 2 2 178.25 164.62 2.06 o -2 2 2 110.61 104.55 1.41 o -1 2 2 111.51 120.33 1.60 o 0 2 2 96.46 94.94 1.69 o 1 2 2 523.21 543.01 3.80 o 2 2 2 95.58 111.73 1.89 o 3 2 2 182.01 208.78 3.25 o 4 2 2 13.50 13.62 0.79 o 5 2 2 6.03 6.82 0.74 o -5 3 2 23.75 26.63 1.59 o -4 3 2 0.20 -0.03 0.47 o -3 3 2 31.52 32.31 1.20 o -2 3 2 67.25 68.41 1.43 o -1 3 2 161.39 178.41 2.38 o 0 3 2 40.76 39.23 1.28 o 1 3 2 1.72 2.13 0.36 o 2 3 2 0.66 -0.08 0.41 o 3 3 2 2.36 3.06 0.51 o 4 3 2 9.88 9.57 0.79 o 5 3 2 8.89 11.45 1.17 o -4 4 2 0.80 1.43 1.13 o -3 4 2 7.02 9.62 1.01 o -2 4 2 62.75 57.44 1.47 o -1 4 2 2.34 2.98 0.44 o 0 4 2 19.26 19.85 1.12 o 1 4 2 8.15 9.56 0.99 o 2 4 2 7.21 5.52 0.99 o 3 4 2 3.20 4.13 0.63 o 4 4 2 3.75 1.97 0.65 o -4 5 2 11.45 12.94 1.66 o -3 5 2 35.80 34.08 1.66 o -2 5 2 0.14 0.05 0.91 o -1 5 2 34.84 29.74 1.32 o 0 5 2 73.99 72.91 1.89 o 1 5 2 13.15 13.42 1.30 o 2 5 2 97.54 98.97 3.18 o 3 5 2 5.99 8.77 0.97 o 4 5 2 0.10 0.42 0.64 o -2 6 2 6.79 8.33 0.99 o -1 6 2 24.90 27.54 1.42 o 0 6 2 40.37 38.35 2.53 o 1 6 2 18.30 18.04 1.89 o 2 6 2 11.95 14.16 1.21 o -6 1 3 8.47 11.42 1.40 o -5 1 3 59.24 64.94 1.67 o -4 1 3 1.57 0.74 0.40 o -3 1 3 68.80 88.98 1.15 o -2 1 3 25.89 25.57 0.59 o -1 1 3 139.81 120.39 1.09 o 0 1 3 1006.47 1026.93 9.94 o 1 1 3 3897.10 3910.50 47.36 o 2 1 3 27.41 30.94 0.76 o 3 1 3 24.53 22.60 0.59 o 4 1 3 1.11 1.39 0.45 o 5 1 3 12.87 15.27 1.53 o 6 1 3 14.97 17.03 2.98 o -5 2 3 0.03 -0.27 0.85 o -4 2 3 155.76 144.49 2.39 o -3 2 3 215.01 212.06 2.61 o -2 2 3 45.58 45.80 0.84 o -1 2 3 223.22 238.84 1.97 o 0 2 3 303.62 315.82 3.76 o 1 2 3 390.08 445.50 5.75 o 2 2 3 5.20 4.97 0.57 o 3 2 3 65.26 65.72 1.46 o 4 2 3 11.52 12.09 0.75 o 5 2 3 15.93 19.21 1.11 o -5 3 3 29.63 30.67 1.61 o -4 3 3 11.67 12.96 1.08 o -3 3 3 1.30 2.71 0.55 o -2 3 3 72.76 74.31 1.24 o -1 3 3 36.57 42.61 0.90 o 0 3 3 81.32 94.47 2.98 o 1 3 3 3.18 1.25 0.32 o 2 3 3 7.76 8.53 0.75 o 3 3 3 0.03 -0.32 0.32 o 4 3 3 2.03 3.46 0.61 o 5 3 3 0.36 1.02 0.51 o -4 4 3 5.84 5.36 1.12 o -3 4 3 50.91 51.13 1.85 o -2 4 3 20.35 20.06 1.19 o -1 4 3 9.77 9.41 0.58 o 0 4 3 11.37 10.00 0.75 o 1 4 3 6.25 6.67 0.86 o 2 4 3 19.98 21.46 2.53 o 3 4 3 60.55 56.80 1.90 o 4 4 3 0.03 0.32 0.57 o -4 5 3 22.30 24.30 2.10 o -3 5 3 0.26 0.34 0.74 o -2 5 3 3.17 3.67 0.97 o -1 5 3 22.91 22.91 1.23 o 0 5 3 6.48 6.89 0.62 o 1 5 3 34.29 35.87 1.82 o 2 5 3 27.40 29.43 1.77 o 3 5 3 36.32 37.12 1.65 o 4 5 3 9.79 11.80 1.28 o -2 6 3 14.19 15.86 1.32 o -1 6 3 0.42 1.60 0.55 o 0 6 3 14.31 17.05 1.99 o 2 6 3 8.91 12.53 2.08 o -6 0 4 2.86 3.34 1.26 o -5 0 4 66.46 68.12 3.43 o -4 0 4 13.06 10.69 0.82 o -3 0 4 0.53 0.87 0.32 o -2 0 4 138.09 128.02 1.67 o -1 0 4 3236.26 3126.83 36.91 o 0 0 4 749.83 759.07 6.18 o 1 0 4 5966.98 5820.34 61.58 o 2 0 4 119.34 111.83 2.62 o 3 0 4 243.33 242.94 2.37 o 4 0 4 298.64 280.98 6.77 o 5 0 4 147.28 149.24 5.41 o 6 0 4 24.90 27.97 2.98 o -6 1 4 0.23 3.16 1.17 o -5 1 4 2.90 3.53 0.62 o -4 1 4 22.22 21.56 0.96 o -3 1 4 142.45 161.61 1.61 o -2 1 4 6.94 8.45 0.39 o -1 1 4 413.78 408.48 2.81 o 0 1 4 0.46 0.48 0.24 o 1 1 4 5342.32 5202.65 117.71 o 2 1 4 3.02 3.78 0.42 o 3 1 4 146.77 141.43 1.75 o 4 1 4 321.19 330.54 3.20 o 5 1 4 142.32 137.63 4.02 o 6 1 4 11.95 17.02 4.06 o -5 2 4 0.00 -0.24 0.54 o -4 2 4 34.29 32.36 1.30 o -3 2 4 356.94 346.28 3.48 o -2 2 4 182.54 185.53 2.40 o -1 2 4 477.41 507.88 3.82 o 0 2 4 94.39 94.15 1.20 o 1 2 4 284.11 310.90 1.97 o 2 2 4 409.14 467.89 4.53 o 3 2 4 22.59 22.09 1.06 o 4 2 4 24.16 24.88 0.99 o 5 2 4 0.51 0.60 0.54 o -5 3 4 4.74 4.79 0.85 o -4 3 4 0.03 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