#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212700.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_2212700_Fobs loop_ _publ_author_name 'Song, Hui-Hua' 'Ma, Bao-Qing' _publ_section_title ; trans-4,4'-Azopyridine N,N'-dioxide dihydrochloride ; _journal_coeditor_code SJ2220 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1332 _journal_page_last o1333 _journal_volume 63 _journal_year 2007 _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 97.520 _cell_angle_gamma 90.000 _cell_length_a 5.2681 _cell_length_b 12.9203 _cell_length_c 9.2022 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file sj2220Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.73 _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 3460.88 3377.15 69.17 o 4 0 0 1.19 0.65 0.25 o 6 0 0 0.03 -0.06 0.52 o 1 1 0 0.18 2.04 0.07 o 2 1 0 410.35 401.63 6.05 o 3 1 0 94.17 101.54 2.96 o 4 1 0 99.91 116.20 3.84 o 5 1 0 41.72 35.48 1.80 o 6 1 0 0.44 1.40 0.39 o 0 2 0 43.27 27.78 0.53 o 1 2 0 2145.30 2196.67 27.90 o 2 2 0 180.63 179.09 2.46 o 3 2 0 0.05 2.57 0.40 o 4 2 0 0.97 1.85 0.18 o 5 2 0 40.56 42.25 1.80 o 6 2 0 0.47 0.17 0.37 o 1 3 0 5764.88 6363.60 137.15 o 2 3 0 1538.09 1498.67 38.61 o 3 3 0 4.94 3.27 0.34 o 4 3 0 132.21 135.28 4.19 o 5 3 0 19.64 15.52 3.83 o 6 3 0 9.64 8.85 3.73 o 0 4 0 2230.20 2437.26 50.65 o 1 4 0 324.80 315.52 3.59 o 2 4 0 785.44 733.32 15.27 o 3 4 0 20.72 19.27 0.54 o 4 4 0 168.49 163.09 7.42 o 5 4 0 30.94 38.21 1.34 o 6 4 0 3.06 1.29 0.33 o 1 5 0 137.70 134.03 1.39 o 2 5 0 1.80 5.42 2.26 o 3 5 0 128.58 125.95 3.48 o 4 5 0 58.68 54.24 3.25 o 5 5 0 0.05 -0.07 0.23 o 6 5 0 0.68 0.60 0.41 o 0 6 0 81.77 77.60 1.28 o 1 6 0 48.24 59.90 0.98 o 2 6 0 103.74 118.87 2.31 o 3 6 0 32.55 35.73 1.12 o 4 6 0 1.09 1.55 0.25 o 5 6 0 34.36 29.38 1.51 o 6 6 0 4.18 6.14 0.63 o 1 7 0 129.56 155.33 2.95 o 2 7 0 81.59 95.45 1.88 o 3 7 0 71.54 72.48 1.62 o 4 7 0 79.01 88.67 5.54 o 5 7 0 49.90 42.76 1.77 o 6 7 0 38.58 41.45 2.78 o 0 8 0 754.43 562.79 80.07 o 1 8 0 12.12 11.32 1.29 o 2 8 0 332.08 284.25 29.95 o 3 8 0 21.78 30.69 1.54 o 4 8 0 4.82 5.32 0.39 o 5 8 0 7.98 6.90 0.47 o 1 9 0 287.36 248.94 33.93 o 2 9 0 7.29 5.74 1.05 o 3 9 0 106.81 108.78 3.71 o 4 9 0 7.64 5.58 0.56 o 5 9 0 17.58 20.82 0.98 o 0 10 0 29.27 31.60 0.81 o 1 10 0 21.19 18.10 2.13 o 2 10 0 9.76 8.23 0.40 o 3 10 0 0.03 0.07 0.26 o 4 10 0 2.26 3.56 0.39 o 5 10 0 16.68 13.36 1.09 o 1 11 0 17.17 18.34 0.45 o 2 11 0 36.85 36.98 1.10 o 3 11 0 4.95 5.84 0.36 o 4 11 0 37.97 35.51 2.33 o 0 12 0 19.25 25.20 0.70 o 1 12 0 0.52 0.44 0.20 o 2 12 0 73.25 69.94 2.32 o 3 12 0 30.58 33.38 0.68 o 4 12 0 13.18 16.25 0.75 o 1 13 0 192.92 193.16 2.81 o 2 13 0 15.60 16.09 0.66 o 3 13 0 11.03 9.91 0.49 o 4 13 0 0.25 -0.04 0.29 o 0 14 0 16.00 14.31 1.03 o 1 14 0 2.94 4.33 0.36 o 2 14 0 0.20 0.50 0.28 o 3 14 0 0.41 0.37 0.30 o 1 15 0 17.06 15.79 0.56 o 2 15 0 4.57 3.94 0.37 o 0 16 0 211.65 207.29 9.94 o 1 16 0 0.52 0.44 0.36 o -5 0 1 40.70 34.76 1.64 o -3 0 1 776.07 758.34 29.39 o -1 0 1 343.71 290.35 5.80 o 1 0 1 9820.46 10915.55 207.70 o 3 0 1 325.17 356.64 10.85 o 5 0 1 82.85 99.72 8.37 o -6 1 1 14.70 12.51 1.14 o -5 1 1 22.38 28.40 1.19 o -4 1 1 17.73 21.76 0.48 o -3 1 1 530.83 509.33 13.02 o -2 1 1 1.80 2.41 0.23 o -1 1 1 12.03 27.93 0.49 o 0 1 1 55.06 51.21 2.83 o 1 1 1 1235.65 1149.46 19.09 o 2 1 1 493.24 439.53 17.05 o 3 1 1 396.91 399.75 10.57 o 4 1 1 199.22 219.78 7.07 o 5 1 1 0.18 0.77 0.26 o 6 1 1 18.56 15.21 0.74 o -6 2 1 12.86 13.17 0.55 o -5 2 1 3.87 4.94 0.30 o -4 2 1 468.45 474.91 14.79 o -3 2 1 35.24 34.30 0.67 o -2 2 1 1357.87 1003.27 126.95 o -1 2 1 370.99 373.91 4.04 o 0 2 1 1048.31 971.66 13.05 o 1 2 1 97.07 107.54 1.96 o 2 2 1 80.75 69.68 2.02 o 3 2 1 7.91 15.00 0.47 o 4 2 1 0.01 0.29 0.11 o 5 2 1 17.03 13.80 2.12 o 6 2 1 1.00 2.12 0.42 o -6 3 1 27.09 22.73 0.67 o -5 3 1 10.30 12.81 1.92 o -4 3 1 3.36 2.80 0.36 o -3 3 1 739.23 692.15 20.58 o -2 3 1 77.36 98.08 1.51 o -1 3 1 11179.27 9879.49 970.27 o 0 3 1 2375.51 2477.34 36.54 o 1 3 1 1317.20 1324.88 18.96 o 2 3 1 713.01 701.16 10.18 o 3 3 1 31.18 34.48 0.90 o 4 3 1 5.33 6.02 0.36 o 5 3 1 14.17 21.40 0.81 o 6 3 1 8.90 9.89 1.34 o -6 4 1 0.93 1.13 0.35 o -5 4 1 2.76 2.51 0.33 o -4 4 1 5.66 3.63 0.81 o -3 4 1 0.83 0.60 0.12 o -2 4 1 45.13 60.92 1.45 o -1 4 1 2169.13 2205.66 49.58 o 0 4 1 134.13 127.13 2.14 o 1 4 1 16.75 19.14 0.97 o 2 4 1 31.63 37.91 1.19 o 3 4 1 812.36 777.42 18.16 o 4 4 1 0.18 0.24 0.20 o 5 4 1 149.04 162.52 6.16 o 6 4 1 18.60 20.06 1.20 o -6 5 1 9.69 8.78 0.66 o -5 5 1 0.02 0.08 0.24 o -4 5 1 16.40 15.94 3.70 o -3 5 1 260.56 267.71 7.24 o -2 5 1 834.40 809.86 20.00 o -1 5 1 54.43 48.66 0.70 o 0 5 1 261.49 245.71 4.48 o 1 5 1 5.30 8.94 0.51 o 2 5 1 274.84 261.68 5.51 o 3 5 1 10.03 15.31 0.91 o 4 5 1 29.28 31.42 1.44 o 5 5 1 0.20 0.36 0.24 o 6 5 1 1.02 1.79 0.44 o -6 6 1 10.84 14.45 0.76 o -5 6 1 2.43 2.93 0.30 o -4 6 1 216.54 215.57 6.95 o -3 6 1 44.06 50.43 1.54 o -2 6 1 2027.78 1987.53 38.14 o -1 6 1 90.36 98.59 1.67 o 0 6 1 1671.75 1542.02 39.18 o 1 6 1 47.47 56.58 0.78 o 2 6 1 2.41 0.58 0.20 o 3 6 1 21.62 21.51 0.94 o 4 6 1 53.81 59.90 3.05 o 5 6 1 2.54 1.47 0.33 o 6 6 1 2.64 3.43 0.51 o -6 7 1 0.24 1.11 0.36 o -5 7 1 28.15 34.91 1.83 o -4 7 1 19.60 19.43 1.07 o -3 7 1 18.91 17.99 0.75 o -2 7 1 7.18 16.39 0.66 o -1 7 1 670.12 636.07 6.94 o 0 7 1 20.14 31.18 0.42 o 1 7 1 623.63 600.15 8.77 o 2 7 1 48.75 48.40 8.87 o 3 7 1 168.23 175.72 7.72 o 4 7 1 11.10 9.06 0.82 o 5 7 1 0.00 0.12 0.30 o -5 8 1 6.66 8.12 0.54 o -4 8 1 0.23 0.36 0.24 o -3 8 1 1.07 1.34 0.41 o -2 8 1 2.26 2.10 0.32 o -1 8 1 177.29 153.09 15.69 o 0 8 1 50.14 43.99 4.65 o 1 8 1 72.16 55.16 0.54 o 2 8 1 8.32 4.84 1.25 o 3 8 1 198.72 186.84 8.35 o 4 8 1 0.23 0.66 0.29 o 5 8 1 1.71 1.07 0.34 o -5 9 1 1.12 1.49 0.35 o -4 9 1 9.94 8.66 0.50 o -3 9 1 0.01 -0.19 0.27 o -2 9 1 22.09 23.89 0.99 o -1 9 1 15.17 16.96 2.03 o 0 9 1 44.69 48.69 5.21 o 1 9 1 70.36 74.23 0.86 o 2 9 1 169.47 183.42 5.30 o 3 9 1 73.09 72.49 2.20 o 4 9 1 30.77 29.26 1.65 o 5 9 1 5.15 6.30 0.48 o -5 10 1 9.89 11.74 0.67 o -4 10 1 72.57 68.19 3.23 o -3 10 1 0.19 -0.08 0.15 o -2 10 1 348.84 347.85 5.94 o -1 10 1 1.24 2.32 0.17 o 0 10 1 487.45 431.85 46.63 o 1 10 1 30.87 36.08 0.49 o 2 10 1 15.31 13.66 0.55 o 3 10 1 12.47 17.21 0.75 o 4 10 1 47.36 37.33 1.18 o 5 10 1 4.95 6.32 0.48 o -5 11 1 0.03 0.20 0.34 o -4 11 1 0.70 1.06 0.29 o -3 11 1 48.05 49.98 0.79 o -2 11 1 93.13 98.43 2.27 o -1 11 1 117.08 114.05 2.15 o 0 11 1 22.47 23.49 0.61 o 1 11 1 11.54 9.96 0.34 o 2 11 1 1.28 0.34 0.16 o 3 11 1 4.38 4.96 0.39 o 4 11 1 6.05 5.05 0.45 o -4 12 1 10.89 9.75 0.51 o -3 12 1 9.28 9.43 0.46 o -2 12 1 78.35 83.83 2.18 o -1 12 1 18.64 19.97 0.44 o 0 12 1 26.28 28.09 0.54 o 1 12 1 15.61 14.19 0.66 o 2 12 1 13.63 13.94 0.62 o 3 12 1 113.46 105.88 3.95 o 4 12 1 5.15 5.09 0.46 o -4 13 1 1.17 2.07 0.35 o -3 13 1 2.22 2.14 0.31 o -2 13 1 7.18 7.96 0.42 o -1 13 1 110.54 111.79 2.03 o 0 13 1 50.82 47.44 0.97 o 1 13 1 13.03 14.56 0.42 o 2 13 1 62.37 63.73 1.86 o 3 13 1 6.99 4.91 0.38 o -3 14 1 2.45 2.24 0.34 o -2 14 1 63.22 61.84 2.05 o -1 14 1 0.53 0.46 0.27 o 0 14 1 1.17 1.46 0.29 o 1 14 1 27.14 29.98 0.77 o 2 14 1 1.68 1.18 0.31 o 3 14 1 5.92 5.80 0.52 o -2 15 1 10.28 10.01 0.58 o -1 15 1 0.01 -0.19 0.26 o 0 15 1 16.78 14.66 0.54 o 1 15 1 22.88 20.75 0.81 o 2 15 1 1.48 1.82 0.32 o -1 16 1 5.43 5.66 0.40 o 0 16 1 10.32 10.41 0.53 o 1 16 1 34.42 33.24 0.90 o -6 0 2 64.93 70.02 1.88 o -4 0 2 312.34 284.07 3.42 o -2 0 2 1883.61 1826.92 44.43 o 0 0 2 594.78 552.39 7.53 o 2 0 2 126.28 135.41 3.85 o 4 0 2 269.43 294.37 21.20 o 6 0 2 3.92 6.42 0.80 o -6 1 2 4.96 5.11 0.50 o -5 1 2 36.50 38.33 0.99 o -4 1 2 5.74 4.49 0.64 o -3 1 2 111.66 105.19 2.36 o -2 1 2 143.93 131.37 16.87 o -1 1 2 596.23 509.23 5.78 o 0 1 2 126.41 142.06 1.99 o 1 1 2 451.94 419.01 5.09 o 2 1 2 998.17 880.84 20.73 o 3 1 2 29.57 38.33 4.15 o 4 1 2 30.58 31.02 1.49 o 5 1 2 66.94 78.22 6.23 o 6 1 2 0.64 0.46 0.38 o -6 2 2 3.46 5.22 0.41 o -5 2 2 7.77 10.89 0.55 o -4 2 2 35.56 40.70 1.12 o -3 2 2 244.07 268.87 8.13 o -2 2 2 4.34 3.41 0.24 o -1 2 2 2976.98 3089.68 35.37 o 0 2 2 7.58 13.30 0.31 o 1 2 2 3071.88 3119.11 53.26 o 2 2 2 45.84 46.09 1.17 o 3 2 2 543.16 502.07 8.84 o 4 2 2 1.43 1.73 0.18 o 5 2 2 0.07 0.37 0.25 o 6 2 2 5.43 2.41 2.63 o -6 3 2 1.65 1.40 0.34 o -5 3 2 81.45 76.58 1.06 o -4 3 2 18.53 20.51 0.50 o -3 3 2 153.46 147.95 3.70 o -2 3 2 150.61 167.19 3.08 o -1 3 2 1159.33 1095.87 21.32 o 0 3 2 3054.09 3327.55 34.17 o 1 3 2 0.80 1.35 0.11 o 2 3 2 18.83 20.95 0.82 o 3 3 2 90.49 87.78 2.95 o 4 3 2 31.57 33.08 1.49 o 5 3 2 2.21 2.00 0.46 o 6 3 2 20.11 24.02 0.98 o -6 4 2 31.14 37.70 2.08 o -5 4 2 4.17 5.55 0.49 o -4 4 2 41.83 33.22 7.63 o -3 4 2 11.63 10.52 0.29 o -2 4 2 97.40 93.94 2.30 o -1 4 2 74.71 81.87 2.85 o 0 4 2 2386.12 2320.45 33.07 o 1 4 2 71.00 86.67 2.94 o 2 4 2 652.07 618.42 18.08 o 3 4 2 7.69 15.11 0.80 o 4 4 2 11.03 14.99 0.41 o 5 4 2 35.21 31.51 1.73 o 6 4 2 12.23 12.74 1.07 o -6 5 2 3.05 2.09 0.37 o -5 5 2 102.94 110.70 3.41 o -4 5 2 12.13 11.98 2.03 o -3 5 2 430.20 419.38 14.15 o -2 5 2 612.24 574.39 15.26 o -1 5 2 265.72 309.69 3.90 o 0 5 2 152.01 154.64 1.61 o 1 5 2 38.96 33.07 0.48 o 2 5 2 36.83 31.13 0.83 o 3 5 2 35.61 46.28 1.50 o 4 5 2 9.93 6.49 0.35 o 5 5 2 13.07 10.26 0.54 o 6 5 2 3.85 1.54 0.64 o -6 6 2 0.08 -0.02 0.39 o -5 6 2 9.87 9.03 0.47 o -4 6 2 134.47 142.67 14.25 o -3 6 2 8.23 7.32 1.56 o -2 6 2 637.62 619.09 8.91 o -1 6 2 1149.33 985.71 53.41 o 0 6 2 2.13 4.76 0.16 o 1 6 2 1673.84 1574.71 28.72 o 2 6 2 21.89 20.22 0.61 o 3 6 2 68.38 68.55 2.73 o 4 6 2 33.91 18.93 6.36 o 5 6 2 29.11 33.58 2.30 o -6 7 2 1.54 0.56 0.49 o -5 7 2 20.49 19.47 0.91 o -4 7 2 11.74 10.21 2.47 o -3 7 2 169.02 167.17 9.11 o -2 7 2 284.86 308.37 12.42 o -1 7 2 602.78 573.16 31.91 o 0 7 2 323.05 331.20 4.32 o 1 7 2 250.90 271.80 4.30 o 2 7 2 294.71 225.15 54.56 o 3 7 2 0.44 1.38 0.28 o 4 7 2 108.54 113.14 6.48 o 5 7 2 1.71 1.30 0.34 o -5 8 2 0.83 1.90 0.35 o -4 8 2 189.51 191.21 7.61 o -3 8 2 0.78 1.87 0.29 o -2 8 2 29.84 38.40 0.50 o -1 8 2 2.82 3.76 0.18 o 0 8 2 330.41 308.48 44.06 o 1 8 2 55.02 65.17 1.44 o 2 8 2 68.92 69.40 4.31 o 3 8 2 33.11 35.25 2.78 o 4 8 2 0.93 0.43 0.29 o 5 8 2 8.89 9.00 0.70 o -5 9 2 43.25 36.67 1.69 o -4 9 2 15.02 14.57 1.03 o -3 9 2 481.67 486.70 14.07 o -2 9 2 39.78 43.36 0.88 o -1 9 2 257.96 249.69 4.52 o 0 9 2 4.97 3.62 0.60 o 1 9 2 86.73 91.89 2.16 o 2 9 2 45.10 32.40 7.40 o 3 9 2 25.41 24.14 0.98 o 4 9 2 41.90 38.99 2.47 o 5 9 2 8.30 8.29 0.57 o -5 10 2 1.22 1.11 0.36 o -4 10 2 0.83 1.16 0.28 o -3 10 2 56.00 51.67 4.47 o -2 10 2 2.57 3.45 0.44 o -1 10 2 86.01 82.42 0.67 o 0 10 2 27.08 25.12 3.02 o 1 10 2 578.56 577.96 10.60 o 2 10 2 0.00 0.05 0.12 o 3 10 2 17.50 16.72 0.89 o 4 10 2 1.32 2.58 0.38 o 5 10 2 10.71 11.89 0.63 o -4 11 2 7.38 6.03 0.39 o -3 11 2 53.98 51.84 0.78 o -2 11 2 92.93 98.69 1.74 o -1 11 2 62.11 63.12 0.93 o 0 11 2 111.52 116.78 2.14 o 1 11 2 0.19 0.76 0.21 o 2 11 2 32.72 25.31 5.48 o 3 11 2 0.54 0.72 0.32 o 4 11 2 28.66 28.11 1.40 o -4 12 2 11.91 7.31 0.56 o -3 12 2 3.27 3.63 0.33 o -2 12 2 1.80 1.90 0.25 o -1 12 2 46.58 50.70 0.81 o 0 12 2 56.30 53.76 0.71 o 1 12 2 15.42 16.18 0.41 o 2 12 2 89.93 91.55 2.06 o 3 12 2 4.81 5.09 0.39 o 4 12 2 3.41 2.47 0.41 o -4 13 2 0.05 -0.13 0.29 o -3 13 2 58.52 59.73 1.56 o -2 13 2 8.90 8.55 0.45 o -1 13 2 148.86 163.74 3.13 o 0 13 2 33.11 29.99 0.63 o 1 13 2 14.46 18.05 0.45 o 2 13 2 0.71 1.19 0.30 o 3 13 2 1.52 1.16 0.31 o -3 14 2 8.87 10.06 0.52 o -2 14 2 6.13 7.91 0.40 o -1 14 2 83.00 82.69 1.48 o 0 14 2 4.26 3.80 0.29 o 1 14 2 43.51 44.44 0.78 o 2 14 2 4.91 4.02 0.37 o 3 14 2 1.60 3.54 0.38 o -2 15 2 9.97 9.21 0.59 o -1 15 2 7.14 6.27 0.39 o 0 15 2 1.38 1.96 0.31 o 1 15 2 12.28 11.45 0.51 o 2 15 2 37.30 36.78 0.84 o -1 16 2 4.96 3.31 0.49 o 0 16 2 9.70 10.58 1.53 o 1 16 2 2.98 4.09 0.45 o -5 0 3 53.92 52.56 1.29 o -3 0 3 412.37 407.81 14.99 o -1 0 3 1933.48 2059.76 33.44 o 1 0 3 271.85 310.99 7.40 o 3 0 3 94.59 77.85 30.14 o 5 0 3 178.68 190.84 2.80 o -6 1 3 0.54 0.80 0.61 o -5 1 3 62.32 58.07 3.75 o -4 1 3 36.52 42.47 0.58 o -3 1 3 227.44 234.80 9.10 o -2 1 3 550.73 492.23 7.23 o -1 1 3 201.74 219.54 3.70 o 0 1 3 2491.84 2595.57 40.99 o 1 1 3 6.11 3.90 0.14 o 2 1 3 497.19 492.29 6.81 o 3 1 3 305.24 268.95 49.94 o 4 1 3 54.60 54.50 2.76 o 5 1 3 0.01 0.17 0.35 o 6 1 3 0.07 0.32 0.36 o -6 2 3 10.29 9.26 0.54 o -5 2 3 5.06 6.01 0.35 o -4 2 3 167.96 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