#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:58:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/18/2101809.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_2101809_Fobs loop_ _publ_author_name 'Khatib, S.' 'Botoshansky, M.' 'Eichen, Y.' _publ_section_title ; Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 306 _journal_page_last 316 _journal_volume 53 _journal_year 1997 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 568.00 _cod_data_source_file de00022sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' compound(2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 895.07 826.35 33.25 o 3 0 0 19941.34 26272.22 1053.43 o 4 0 0 5.28 4.84 0.47 o 5 0 0 835.38 788.44 32.74 o 6 0 0 852.57 794.58 33.93 o 7 0 0 90.73 80.02 3.61 o 8 0 0 28.60 29.31 2.51 o 9 0 0 127.96 104.03 8.58 o 10 0 0 197.21 205.20 9.10 o 11 0 0 4.48 6.11 1.06 o 1 1 0 1456.08 1777.89 71.73 o 2 1 0 297.14 277.71 11.17 o 3 1 0 832.31 734.36 29.56 o 4 1 0 172.09 182.65 7.49 o 5 1 0 102.99 77.48 3.45 o 6 1 0 98.03 97.29 4.36 o 7 1 0 172.89 152.94 6.91 o 8 1 0 30.10 30.12 1.60 o 9 1 0 0.19 -1.46 0.79 o 10 1 0 5.21 1.53 2.78 o 11 1 0 104.98 98.87 4.42 o 0 2 0 1001.51 947.22 37.93 o 1 2 0 2372.23 2845.22 114.71 o 2 2 0 9230.12 11603.67 465.78 o 3 2 0 99.95 94.58 3.90 o 4 2 0 1543.99 1425.75 59.83 o 5 2 0 475.54 400.50 17.67 o 6 2 0 620.50 604.16 27.89 o 7 2 0 1.16 2.37 0.52 o 8 2 0 141.76 111.98 5.07 o 9 2 0 103.60 91.65 4.41 o 10 2 0 0.84 1.62 0.81 o 11 2 0 81.74 62.93 3.05 o 1 3 0 148.05 137.32 5.56 o 2 3 0 2349.34 2513.59 100.64 o 3 3 0 166.83 128.81 5.26 o 4 3 0 567.92 483.93 21.77 o 5 3 0 2353.46 2112.56 98.62 o 6 3 0 129.91 104.63 4.93 o 7 3 0 11.43 6.17 0.71 o 8 3 0 256.77 219.22 10.20 o 9 3 0 119.90 95.97 4.64 o 10 3 0 54.71 50.00 2.57 o 11 3 0 16.11 16.09 1.30 o 0 4 0 662.13 590.74 23.71 o 1 4 0 2506.78 2626.25 105.14 o 2 4 0 227.82 254.73 10.29 o 3 4 0 35.87 41.19 1.79 o 4 4 0 0.01 0.60 0.42 o 5 4 0 561.45 511.11 23.98 o 6 4 0 6.27 4.87 0.57 o 7 4 0 2.72 6.16 0.66 o 8 4 0 33.70 29.36 1.63 o 9 4 0 290.33 252.05 11.73 o 10 4 0 16.19 15.42 1.25 o 11 4 0 35.60 27.01 2.27 o 1 5 0 53.80 48.60 2.07 o 2 5 0 250.59 258.30 10.45 o 3 5 0 65.38 57.16 2.44 o 4 5 0 478.75 489.55 20.28 o 5 5 0 44.51 43.97 1.99 o 6 5 0 157.60 159.45 7.85 o 7 5 0 39.08 34.91 1.73 o 8 5 0 13.46 12.66 1.04 o 9 5 0 267.90 239.50 11.96 o 10 5 0 126.37 116.11 5.71 o 0 6 0 1.45 0.50 0.33 o 1 6 0 205.71 207.56 8.43 o 2 6 0 33.23 43.65 1.91 o 3 6 0 17.44 20.76 1.04 o 4 6 0 11.24 9.38 0.70 o 5 6 0 9.42 9.36 0.83 o 6 6 0 1.00 0.19 0.53 o 7 6 0 23.68 21.23 1.47 o 8 6 0 13.59 9.52 0.91 o 9 6 0 83.43 77.94 3.90 o 10 6 0 22.83 18.68 1.38 o 1 7 0 62.18 69.37 3.02 o 2 7 0 1109.91 1133.67 45.63 o 3 7 0 97.06 112.76 4.69 o 4 7 0 733.32 763.36 31.38 o 5 7 0 145.31 179.09 7.55 o 6 7 0 184.76 161.36 7.04 o 7 7 0 616.71 646.84 28.04 o 8 7 0 55.71 71.60 3.73 o 9 7 0 83.09 80.35 3.91 o 10 7 0 9.82 8.69 1.09 o 0 8 0 401.82 393.86 15.92 o 1 8 0 441.42 462.95 18.70 o 2 8 0 15.82 21.00 1.09 o 3 8 0 1.19 1.68 0.49 o 4 8 0 100.32 91.53 3.93 o 5 8 0 8.85 7.16 0.72 o 6 8 0 17.20 14.71 1.04 o 7 8 0 412.39 400.91 17.71 o 8 8 0 99.55 96.32 5.20 o 9 8 0 74.81 96.34 4.92 o 1 9 0 61.11 55.25 2.57 o 2 9 0 2.43 0.65 0.73 o 3 9 0 39.49 55.44 29.04 o 4 9 0 42.23 41.37 1.96 o 5 9 0 181.66 164.87 7.06 o 6 9 0 238.50 207.30 9.16 o 7 9 0 40.30 43.51 2.34 o 8 9 0 254.89 245.27 10.76 o 9 9 0 1.43 0.11 0.97 o 0 10 0 18.55 16.59 0.98 o 1 10 0 0.00 -0.29 0.52 o 2 10 0 383.66 369.85 15.04 o 3 10 0 3.59 4.89 0.69 o 4 10 0 339.84 315.25 12.92 o 5 10 0 30.50 31.84 1.65 o 6 10 0 59.87 58.42 4.59 o 7 10 0 0.31 -0.38 0.81 o 8 10 0 8.86 5.84 0.98 o 1 11 0 98.24 94.06 4.04 o 2 11 0 73.74 70.41 4.08 o 3 11 0 217.26 222.23 9.20 o 4 11 0 378.99 355.71 14.54 o 5 11 0 3.71 3.73 2.05 o 6 11 0 93.74 94.75 4.17 o 7 11 0 0.00 0.71 0.80 o 8 11 0 0.64 0.55 0.86 o 0 12 0 8.07 11.14 0.92 o 1 12 0 3.04 1.80 1.59 o 2 12 0 537.69 516.05 21.32 o 3 12 0 317.56 283.89 11.80 o 4 12 0 48.26 42.26 2.13 o 5 12 0 23.08 22.86 1.43 o 6 12 0 69.79 67.31 3.15 o 7 12 0 0.20 -11.85 5.51 o 1 13 0 365.35 367.91 15.05 o 2 13 0 401.79 417.87 17.05 o 3 13 0 222.01 229.64 9.55 o 4 13 0 51.13 53.10 2.56 o 5 13 0 48.33 46.54 2.34 o 6 13 0 0.37 -1.17 0.87 o 0 14 0 111.26 118.33 5.21 o 1 14 0 52.47 42.57 2.79 o 2 14 0 1.63 0.47 1.15 o 3 14 0 18.82 12.91 2.74 o 4 14 0 102.96 87.14 3.93 o 5 14 0 20.26 24.06 1.54 o 1 15 0 83.10 91.10 4.09 o 2 15 0 9.09 8.12 1.08 o 3 15 0 52.26 18.25 7.56 o 4 15 0 11.30 6.23 1.03 o 0 16 0 73.24 68.24 3.24 o 2 16 0 0.55 2.13 3.30 o 1 17 0 0.16 -1.59 0.90 o 2 17 0 19.58 16.88 1.43 o -11 1 1 8.95 12.50 1.17 o -10 1 1 12.51 16.32 1.18 o -9 1 1 20.77 20.93 1.90 o -8 1 1 7.19 22.31 1.36 o -7 1 1 13.80 12.82 0.95 o -6 1 1 2018.62 2091.49 89.32 o -5 1 1 547.58 549.94 22.83 o -4 1 1 3463.57 3653.56 147.36 o -3 1 1 9026.80 10124.62 407.01 o -2 1 1 5643.93 6610.22 265.76 o -1 1 1 428.79 438.24 17.58 o 0 1 1 345.07 330.81 24.74 o 1 1 1 44.61 52.53 2.17 o 2 1 1 822.85 836.17 33.53 o 3 1 1 125.62 117.14 4.82 o 4 1 1 17.10 14.27 0.76 o 5 1 1 318.27 288.46 12.52 o 6 1 1 94.08 83.68 3.75 o 7 1 1 169.55 172.26 7.77 o 8 1 1 101.62 83.93 3.93 o 9 1 1 3.54 2.23 0.77 o 10 1 1 0.09 4.14 0.89 o 11 1 1 21.87 13.33 1.21 o -11 2 1 131.70 118.08 6.06 o -10 2 1 27.00 23.95 1.46 o -9 2 1 24.99 25.16 1.43 o -8 2 1 432.53 433.09 20.07 o -7 2 1 26.19 24.06 1.89 o -6 2 1 1279.30 1271.31 59.13 o -5 2 1 155.96 143.73 6.16 o -4 2 1 727.12 798.99 32.52 o -3 2 1 5084.31 5787.91 233.63 o -2 2 1 2512.93 2638.51 105.63 o -1 2 1 9013.39 12586.73 504.93 o 0 2 1 3189.49 3389.41 106.76 o 1 2 1 1099.83 1100.51 44.09 o 2 2 1 2243.03 2240.20 89.70 o 3 2 1 2294.98 2258.05 90.96 o 4 2 1 277.68 278.69 11.79 o 5 2 1 778.19 814.57 35.62 o 6 2 1 22.39 20.89 1.12 o 7 2 1 47.91 44.12 3.32 o 8 2 1 12.33 14.45 1.17 o 9 2 1 6.88 5.94 0.89 o 10 2 1 143.24 116.18 6.71 o 11 2 1 5.95 6.09 1.02 o -11 3 1 0.39 1.45 0.88 o -10 3 1 44.85 36.10 1.95 o -9 3 1 146.74 123.47 5.38 o -8 3 1 132.42 146.64 6.80 o -7 3 1 14.65 12.92 1.87 o -6 3 1 2037.83 1917.72 91.88 o -5 3 1 25.34 38.55 1.82 o -4 3 1 0.39 0.26 0.37 o -3 3 1 4312.65 4309.74 173.82 o -2 3 1 60.33 50.23 2.11 o -1 3 1 3879.27 -0.35 0.32 o 0 3 1 108.12 100.36 8.47 o 1 3 1 106.67 113.26 4.61 o 2 3 1 1.09 1.08 1.37 o 3 3 1 1021.39 1098.35 44.23 o 4 3 1 221.59 245.41 10.37 o 5 3 1 319.60 332.05 14.77 o 6 3 1 230.54 220.22 9.87 o 7 3 1 333.55 307.07 14.08 o 8 3 1 158.44 148.79 6.97 o 9 3 1 382.72 342.74 15.17 o 10 3 1 0.21 -1.60 0.89 o -11 4 1 18.40 22.88 1.66 o -10 4 1 78.98 77.92 3.84 o -9 4 1 30.90 27.88 1.72 o -8 4 1 0.07 0.99 0.65 o -7 4 1 55.21 49.00 2.75 o -6 4 1 553.75 536.62 25.80 o -5 4 1 343.11 353.67 15.77 o -4 4 1 858.51 790.68 32.68 o -3 4 1 1114.65 1127.20 45.55 o -2 4 1 1895.27 1855.41 74.44 o -1 4 1 1968.42 1785.45 71.52 o 0 4 1 426.06 392.35 28.11 o 1 4 1 2109.94 2189.13 87.67 o 2 4 1 375.29 472.94 19.03 o 3 4 1 92.67 85.86 3.59 o 4 4 1 243.75 232.19 9.73 o 5 4 1 36.66 39.46 1.81 o 6 4 1 3.96 6.14 0.81 o 7 4 1 81.38 83.08 3.89 o 8 4 1 2.22 2.15 0.77 o 9 4 1 149.97 158.05 7.05 o 10 4 1 133.28 117.22 5.32 o -11 5 1 258.29 74.71 93.22 o -10 5 1 2.05 2.02 0.92 o -9 5 1 76.93 83.68 6.20 o -8 5 1 67.34 73.63 3.83 o -7 5 1 248.83 267.02 13.01 o -6 5 1 481.97 426.15 20.31 o -5 5 1 197.67 216.85 9.84 o -4 5 1 0.12 -0.35 0.37 o -3 5 1 112.95 103.87 4.31 o -2 5 1 791.69 735.61 29.63 o -1 5 1 145.09 144.15 5.88 o 0 5 1 1.73 2.46 0.77 o 1 5 1 1567.47 1708.26 68.51 o 2 5 1 7.16 10.51 0.64 o 3 5 1 3782.23 4273.39 171.63 o 4 5 1 946.54 1010.78 41.83 o 5 5 1 105.47 127.19 5.51 o 6 5 1 655.78 701.49 31.10 o 7 5 1 39.23 37.00 1.99 o 8 5 1 181.70 180.79 9.57 o 9 5 1 2.83 1.50 0.95 o 10 5 1 0.27 0.99 0.87 o -10 6 1 41.02 36.29 2.01 o -9 6 1 115.50 105.88 5.82 o -8 6 1 86.32 78.97 5.52 o -7 6 1 71.65 73.88 3.80 o -6 6 1 106.91 93.49 4.51 o -5 6 1 626.69 611.64 26.61 o -4 6 1 74.91 73.03 3.14 o -3 6 1 38.69 29.88 1.38 o -2 6 1 1603.84 1557.10 62.87 o -1 6 1 31.37 34.08 1.52 o 0 6 1 396.75 364.83 19.46 o 1 6 1 550.41 548.36 22.34 o 2 6 1 142.96 141.47 5.86 o 3 6 1 2257.27 2743.91 110.11 o 4 6 1 158.05 203.73 8.40 o 5 6 1 502.89 588.82 24.78 o 6 6 1 7.48 10.16 0.86 o 7 6 1 1.84 3.64 0.71 o 8 6 1 90.31 90.09 4.54 o 9 6 1 261.97 265.42 11.28 o 10 6 1 5.48 4.50 1.03 o -10 7 1 1.08 2.40 0.93 o -9 7 1 0.48 1.97 0.92 o -8 7 1 46.69 43.12 2.27 o -7 7 1 11.23 8.76 0.84 o -6 7 1 138.50 125.44 5.86 o -5 7 1 520.77 484.25 20.69 o -4 7 1 141.34 116.52 5.05 o -3 7 1 1.40 2.26 0.88 o -2 7 1 30.17 29.27 1.38 o -1 7 1 9.80 13.92 0.78 o 0 7 1 248.85 231.42 8.43 o 1 7 1 1549.96 1671.10 67.05 o 2 7 1 485.95 501.22 20.22 o 3 7 1 1.30 1.00 0.82 o 4 7 1 248.35 287.39 12.00 o 5 7 1 9.13 12.28 0.87 o 6 7 1 120.23 126.91 5.53 o 7 7 1 14.57 16.62 1.16 o 8 7 1 0.33 0.26 0.81 o 9 7 1 12.24 12.79 1.20 o -10 8 1 21.37 9.26 1.53 o -9 8 1 338.25 292.62 13.13 o -8 8 1 90.28 84.10 3.93 o -7 8 1 1.33 -0.11 0.68 o -6 8 1 5.09 7.14 0.76 o -5 8 1 187.83 193.97 8.27 o -4 8 1 192.65 188.45 7.95 o -3 8 1 326.28 301.21 12.42 o -2 8 1 48.93 51.60 2.28 o -1 8 1 143.14 128.23 5.33 o 0 8 1 3.67 2.42 0.79 o 1 8 1 1169.68 1332.77 53.50 o 2 8 1 100.85 113.72 4.75 o 3 8 1 13.64 9.42 0.70 o 4 8 1 24.08 21.84 1.39 o 5 8 1 2.26 1.77 0.75 o 6 8 1 18.11 23.99 1.48 o 7 8 1 153.01 171.74 7.40 o 8 8 1 15.35 19.67 1.41 o 9 8 1 3.24 1.29 0.93 o -9 9 1 0.18 1.09 0.91 o -8 9 1 4.89 5.26 0.94 o -7 9 1 213.80 201.79 11.16 o -6 9 1 21.13 19.99 2.21 o -5 9 1 21.69 21.53 1.23 o -4 9 1 10.05 10.86 0.83 o -3 9 1 135.21 137.92 5.75 o -2 9 1 2.74 0.60 0.50 o -1 9 1 527.17 487.20 19.69 o 0 9 1 0.04 0.73 0.34 o 1 9 1 218.72 224.66 9.21 o 2 9 1 13.87 13.82 0.87 o 3 9 1 186.50 198.84 8.20 o 4 9 1 0.65 -0.51 0.56 o 5 9 1 169.51 201.63 8.47 o 6 9 1 287.16 320.93 13.93 o 7 9 1 58.55 64.59 3.03 o 8 9 1 77.22 84.80 3.84 o 9 9 1 12.14 16.26 1.43 o -9 10 1 6.74 8.39 1.10 o -8 10 1 95.95 83.67 4.50 o -7 10 1 67.76 66.12 3.41 o -6 10 1 5.73 4.29 0.81 o -5 10 1 38.75 55.24 2.60 o -4 10 1 183.76 166.64 7.15 o -3 10 1 14.96 17.96 1.07 o -2 10 1 3.08 5.80 0.63 o -1 10 1 96.56 90.47 3.87 o 0 10 1 75.68 84.18 4.31 o 1 10 1 82.86 95.26 4.06 o 2 10 1 171.09 202.32 8.35 o 3 10 1 51.50 56.48 2.57 o 4 10 1 18.38 19.20 1.17 o 5 10 1 15.38 17.37 1.20 o 6 10 1 204.24 210.71 8.87 o 7 10 1 75.08 81.10 3.69 o 8 10 1 0.18 0.73 0.93 o -8 11 1 116.68 107.83 5.13 o -7 11 1 374.36 357.90 15.39 o -6 11 1 9.30 7.05 0.93 o -5 11 1 37.26 30.70 3.08 o -4 11 1 43.41 37.20 1.87 o -3 11 1 97.46 89.14 3.87 o -2 11 1 299.32 279.07 12.04 o -1 11 1 73.21 75.04 3.30 o 0 11 1 215.87 203.74 5.95 o 1 11 1 341.85 338.32 13.81 o 2 11 1 361.98 365.58 14.90 o 3 11 1 72.24 65.18 2.94 o 4 11 1 163.14 149.34 6.30 o 5 11 1 7.21 10.67 0.99 o 6 11 1 108.60 113.48 4.94 o 7 11 1 120.22 126.21 5.70 o -7 12 1 5.89 6.05 1.01 o -6 12 1 22.85 24.21 1.48 o -5 12 1 42.48 56.20 2.70 o -4 12 1 62.52 63.93 4.96 o -3 12 1 4.37 3.05 0.76 o -2 12 1 121.70 -0.67 0.65 o -1 12 1 15.10 16.78 1.12 o 0 12 1 370.68 382.41 11.02 o 1 12 1 2.56 2.12 0.75 o 2 12 1 127.15 122.97 5.37 o 3 12 1 0.08 -0.59 0.70 o 4 12 1 24.67 27.16 1.63 o 5 12 1 89.61 105.93 4.63 o 6 12 1 1.21 0.44 0.82 o 7 12 1 7.15 18.35 1.39 o -6 13 1 28.58 34.51 1.91 o -5 13 1 164.84 148.39 6.36 o -4 13 1 272.25 238.59 10.02 o -3 13 1 13.48 12.03 1.22 o -2 13 1 28.11 30.27 1.68 o -1 13 1 37.55 42.72 2.11 o 0 13 1 249.13 277.16 8.35 o 1 13 1 172.93 181.11 7.60 o 2 13 1 94.81 104.21 4.55 o 3 13 1 0.56 -25.02 13.72 o 4 13 1 23.56 17.90 1.25 o 5 13 1 11.38 12.81 1.15 o 6 13 1 3.38 2.52 0.90 o -5 14 1 85.05 81.86 3.78 o -4 14 1 227.67 228.84 9.58 o -3 14 1 431.29 408.08 16.71 o -2 14 1 77.70 83.02 3.75 o -1 14 1 154.44 150.24 6.40 o 0 14 1 157.50 173.21 5.74 o 1 14 1 5.63 6.26 0.92 o 2 14 1 192.90 163.23 6.94 o 3 14 1 53.95 44.58 2.28 o 4 14 1 0.59 0.51 0.87 o 5 14 1 0.12 -6.36 1.75 < -4 15 1 3.45 4.15 1.05 o -3 15 1 15.88 12.72 1.72 o -2 15 1 120.29 121.68 5.31 o -1 15 1 1.07 0.62 0.82 o 0 15 1 18.24 19.06 2.35 o 1 15 1 60.40 64.68 3.04 o 2 15 1 27.91 29.84 1.75 o 3 15 1 1.54 0.15 0.86 o -2 16 1 11.39 10.85 1.50 o -1 16 1 3.73 4.78 0.95 o 0 16 1 16.05 15.57 1.14 o 1 16 1 1.39 34.55 2.12 o 2 16 1 0.15 -0.72 0.90 o -2 17 1 24.87 27.12 1.74 o -1 17 1 0.39 1.26 0.92 o 0 17 1 30.47 34.76 4.50 o 1 17 1 1.47 0.85 0.94 o -11 0 2 16.85 17.10 1.34 o -10 0 2 56.65 56.90 2.71 o -9 0 2 607.37 614.16 26.90 o -8 0 2 96.03 86.73 6.60 o -7 0 2 842.26 909.36 38.67 o -6 0 2 69.12 68.23 2.97 o -5 0 2 126.18 128.51 5.33 o -4 0 2 1119.90 1182.66 47.57 o -3 0 2 4660.56 4927.26 199.02 o -2 0 2 422.02 449.99 18.09 o -1 0 2 10807.54 13624.94 546.90 o 0 0 2 5230.33 5917.59 285.43 o 1 0 2 1354.18 1337.81 53.61 o 2 0 2 834.81 788.11 31.67 o 3 0 2 27.81 24.74 1.25 o 4 0 2 2827.17 3014.46 123.21 o 5 0 2 409.98 340.05 14.31 o 6 0 2 255.23 244.05 10.30 o 7 0 2 40.14 29.85 2.16 o 8 0 2 31.91 33.88 1.97 o 9 0 2 234.74 206.43 9.39 o 10 0 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