#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/18/2101891.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_2101891_Fobs loop_ _publ_author_name 'Harada, J.' 'Ogawa, K.' 'Tomoda, S.' _publ_section_title ; Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 662 _journal_page_last 672 _journal_volume 53 _journal_year 1997 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 448.00 _[local]_cod_data_source_file oa0007290sup6.hkl _[local]_cod_data_source_block 290 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2,2'-Dimethylazobenzene 90 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.81 _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 15293.10 8893.23 88.61 o 4 0 0 0.26 -2.30 2.49 o 6 0 0 11298.34 12033.34 121.13 o 8 0 0 2665.28 2928.48 32.00 o 10 0 0 283.41 286.79 6.39 o 12 0 0 676.83 579.20 9.71 o 14 0 0 514.37 453.38 8.23 o 1 1 0 914.75 838.96 9.22 o 3 1 0 31.98 30.19 2.57 o 5 1 0 245.61 248.14 4.54 o 7 1 0 5.61 6.05 1.32 o 9 1 0 25.09 24.62 2.16 o 11 1 0 0.04 -2.06 3.46 o 13 1 0 27.50 21.76 1.74 o 0 2 0 2073.55 1885.69 20.12 o 2 2 0 1223.55 1162.45 13.18 o 4 2 0 24.51 22.58 1.74 o 6 2 0 99.76 89.88 3.50 o 8 2 0 237.80 222.28 5.60 o 10 2 0 7.37 7.74 1.68 o 12 2 0 29.05 32.04 2.44 o 14 2 0 0.79 -2.28 3.35 o 1 3 0 1221.76 1215.79 14.34 o 3 3 0 3141.63 3332.20 35.52 o 5 3 0 392.18 449.99 7.39 o 7 3 0 707.11 661.72 10.08 o 9 3 0 3225.34 3124.43 35.30 o 11 3 0 1167.86 1240.67 16.53 o 13 3 0 46.50 55.54 4.07 o 0 4 0 4.15 3.61 1.37 o 2 4 0 203.07 214.92 5.25 o 4 4 0 15.77 16.21 1.58 o 6 4 0 64.18 66.68 4.15 o 8 4 0 193.21 216.36 5.90 o 10 4 0 141.81 152.83 5.25 o 12 4 0 40.28 47.91 3.62 o 1 5 0 474.69 489.48 8.80 o 3 5 0 168.42 176.67 5.64 o 5 5 0 13.30 13.52 1.88 o 7 5 0 106.13 117.98 4.94 o 9 5 0 135.85 131.36 5.39 o 0 6 0 1.62 -0.11 1.65 o 2 6 0 119.67 136.67 5.05 o 4 6 0 124.24 109.25 4.89 o 6 6 0 8.80 11.37 1.59 o 1 7 0 45.30 49.48 3.73 o -13 1 1 53.88 48.92 3.90 o -11 1 1 103.44 119.65 4.96 o -9 1 1 0.15 -1.60 3.21 o -7 1 1 261.54 333.18 5.91 o -5 1 1 67.35 52.34 2.90 o -3 1 1 3154.76 2943.83 30.36 o -1 1 1 17.79 14.16 1.37 o 1 1 1 1239.73 1126.47 12.10 o 3 1 1 1505.22 1358.04 14.83 o 5 1 1 16.33 13.36 1.34 o 7 1 1 110.11 125.01 3.89 o 9 1 1 12.63 9.91 1.64 o 11 1 1 123.31 126.37 4.70 o 13 1 1 244.07 250.38 6.36 o -14 2 1 4.13 -1.45 3.43 o -12 2 1 133.13 138.48 4.97 o -10 2 1 1346.44 1367.21 17.72 o -8 2 1 786.29 789.52 11.20 o -6 2 1 927.82 865.30 11.24 o -4 2 1 338.93 340.47 5.59 o -2 2 1 4127.81 3871.31 39.89 o 0 2 1 143.11 148.77 2.47 o 2 2 1 135.51 129.74 3.37 o 4 2 1 33.88 50.08 2.90 o 6 2 1 100.90 79.09 3.34 o 8 2 1 13.99 11.44 1.62 o 10 2 1 186.95 198.44 5.80 o 12 2 1 0.10 2.88 3.30 o 14 2 1 61.37 67.03 3.90 o -13 3 1 0.05 2.01 3.27 o -11 3 1 1096.80 1176.71 15.90 o -9 3 1 73.83 75.56 4.48 o -7 3 1 240.30 221.31 5.52 o -5 3 1 1079.00 1170.58 14.59 o -3 3 1 1772.69 1778.07 20.15 o -1 3 1 0.43 3.78 1.22 o 1 3 1 149.01 157.47 3.96 o 3 3 1 991.36 1133.09 13.79 o 5 3 1 59.74 54.50 3.29 o 7 3 1 28.51 33.37 2.30 o 9 3 1 2271.15 2285.30 26.80 o 11 3 1 365.20 355.64 7.43 o 13 3 1 31.35 27.79 2.30 o -12 4 1 2.62 2.35 1.49 o -10 4 1 122.32 120.58 4.79 o -8 4 1 177.47 197.68 5.82 o -6 4 1 70.81 69.28 4.03 o -4 4 1 116.21 117.07 4.39 o -2 4 1 0.22 0.97 2.81 o 0 4 1 41.68 39.66 2.29 o 2 4 1 17.75 17.75 1.56 o 4 4 1 910.33 942.54 12.90 o 6 4 1 241.80 254.50 6.23 o 8 4 1 24.77 24.89 2.39 o 10 4 1 672.19 670.41 10.85 o 12 4 1 265.98 301.07 6.41 o -9 5 1 53.01 50.97 4.49 o -7 5 1 188.94 198.50 5.81 o -5 5 1 0.85 5.98 1.79 o -3 5 1 58.86 67.91 4.08 o -1 5 1 842.45 881.48 12.85 o 1 5 1 263.76 260.48 6.30 o 3 5 1 23.09 27.15 2.35 o 5 5 1 16.83 8.59 1.86 o 7 5 1 185.01 183.73 5.64 o 9 5 1 34.98 32.28 2.60 o -6 6 1 16.35 13.81 1.61 o -4 6 1 3.21 5.13 1.69 o -2 6 1 666.73 731.43 11.51 o 0 6 1 1369.51 1440.66 25.66 o 2 6 1 100.78 110.24 4.78 o 4 6 1 83.48 70.55 4.53 o 6 6 1 555.32 534.90 9.07 o -1 7 1 72.68 74.57 4.01 o 1 7 1 754.92 24.57 4.16 x -14 0 2 6.57 3.67 1.60 o -12 0 2 895.39 796.77 12.18 o -10 0 2 231.52 226.68 5.81 o -8 0 2 60.63 50.90 3.27 o -6 0 2 1204.54 1251.22 14.54 o -4 0 2 1683.62 1657.60 17.86 o -2 0 2 122.72 112.33 2.76 o 0 0 2 1644.47 1608.55 24.46 o 2 0 2 7991.26 7195.14 72.14 o 4 0 2 65.63 54.41 2.80 o 6 0 2 16.01 18.84 1.76 o 8 0 2 9.84 10.11 1.43 o 10 0 2 37.73 29.56 2.38 o 12 0 2 85.36 98.92 4.53 o 14 0 2 37.97 43.94 3.95 o -13 1 2 157.36 138.18 5.08 o -11 1 2 28.89 22.14 1.90 o -9 1 2 3.59 0.37 3.18 o -7 1 2 704.20 803.79 10.59 o -5 1 2 277.19 291.46 5.02 o -3 1 2 226.02 206.51 3.88 o -1 1 2 12396.06 9352.41 93.47 o 1 1 2 7713.14 7060.62 70.86 o 3 1 2 1699.53 1526.76 16.63 o 5 1 2 797.91 813.97 10.20 o 7 1 2 1189.61 1257.79 15.36 o 9 1 2 244.64 247.15 5.96 o 11 1 2 308.57 314.82 7.15 o 13 1 2 77.57 69.05 4.34 o -14 2 2 0.25 -1.13 3.38 o -12 2 2 10.92 10.40 1.69 o -10 2 2 0.68 1.49 1.56 o -8 2 2 29.80 31.31 2.22 o -6 2 2 85.89 82.92 3.47 o -4 2 2 192.90 194.13 4.25 o -2 2 2 415.02 373.20 5.63 o 0 2 2 350.29 333.02 3.66 o 2 2 2 520.22 551.98 7.37 o 4 2 2 358.75 332.16 5.70 o 6 2 2 28.73 26.13 1.96 o 8 2 2 1082.05 1046.16 14.02 o 10 2 2 137.12 141.71 4.95 o 12 2 2 39.35 49.36 3.76 o -13 3 2 1.48 -1.11 3.44 o -11 3 2 255.02 280.33 6.53 o -9 3 2 954.03 960.99 13.71 o -7 3 2 174.51 172.74 5.05 o -5 3 2 100.41 102.13 3.85 o -3 3 2 549.70 597.73 8.49 o -1 3 2 0.13 -0.52 2.50 o 1 3 2 59.63 55.57 3.02 o 3 3 2 1.46 1.62 1.25 o 5 3 2 292.25 298.62 6.03 o 7 3 2 298.51 296.31 6.49 o 9 3 2 0.73 -0.15 3.46 o 11 3 2 0.60 3.21 3.20 o 13 3 2 47.86 47.50 3.83 o -12 4 2 5.54 4.81 1.48 o -10 4 2 1292.11 1298.18 17.12 o -8 4 2 514.00 494.96 9.01 o -6 4 2 14.21 20.92 1.78 o -4 4 2 275.86 314.19 6.49 o -2 4 2 221.74 256.85 5.63 o 0 4 2 0.01 2.30 1.77 o 2 4 2 384.25 417.40 7.42 o 4 4 2 1038.48 1087.42 14.47 o 6 4 2 9.89 8.51 1.67 o 8 4 2 111.20 111.47 4.77 o 10 4 2 807.18 800.22 12.11 o -9 5 2 19.23 21.72 1.99 o -7 5 2 131.70 132.65 5.06 o -5 5 2 103.94 109.07 4.93 o -3 5 2 35.64 40.03 3.71 o -1 5 2 155.04 160.28 5.16 o 1 5 2 276.48 281.47 6.68 o 3 5 2 67.81 62.79 4.31 o 5 5 2 2.07 -1.67 3.66 o 7 5 2 1.23 3.01 1.61 o 9 5 2 5.29 10.00 1.81 o -4 6 2 14.00 16.05 1.88 o -2 6 2 734.86 799.55 12.22 o 0 6 2 89.13 92.00 3.30 o 2 6 2 339.04 378.20 7.87 o 4 6 2 60.75 54.16 4.31 o 6 6 2 172.15 164.64 5.07 o -1 7 2 74.71 75.80 4.03 o -13 1 3 9.66 3.19 1.58 o -11 1 3 94.00 77.44 4.32 o -9 1 3 124.04 130.07 4.48 o -7 1 3 2488.46 2540.39 27.91 o -5 1 3 3572.74 3619.11 37.84 o -3 1 3 121.23 112.08 3.23 o -1 1 3 10202.90 9127.64 91.49 o 1 1 3 25539.47 16436.14 163.86 o 3 1 3 1888.90 1821.73 19.75 o 5 1 3 62.97 69.90 3.22 o 7 1 3 843.43 959.78 12.54 o 9 1 3 677.90 761.98 11.44 o 11 1 3 7.89 7.13 1.59 o 13 1 3 545.61 544.55 9.24 o -14 2 3 12.86 18.09 1.67 o -12 2 3 147.49 168.37 5.52 o -10 2 3 609.29 621.98 10.21 o -8 2 3 140.24 132.85 4.78 o -6 2 3 392.16 451.73 7.22 o -4 2 3 775.04 865.26 10.81 o -2 2 3 26.59 32.49 2.76 o 0 2 3 376.31 368.96 4.01 o 2 2 3 1243.72 1239.82 14.29 o 4 2 3 1725.98 1818.55 20.44 o 6 2 3 26.40 22.18 1.98 o 8 2 3 723.19 682.96 10.48 o 10 2 3 1676.88 1724.57 21.29 o 12 2 3 0.02 -2.61 3.77 o -13 3 3 78.53 74.37 3.99 o -11 3 3 129.12 136.33 5.14 o -9 3 3 2390.64 2402.73 28.18 o -7 3 3 270.59 286.35 6.38 o -5 3 3 2.26 3.92 1.35 o -3 3 3 2015.80 2159.31 24.11 o -1 3 3 785.34 844.69 10.89 o 1 3 3 131.12 128.71 3.79 o 3 3 3 58.31 62.11 3.30 o 5 3 3 378.00 414.25 7.29 o 7 3 3 10.93 8.61 1.68 o 9 3 3 31.84 30.84 2.51 o 11 3 3 554.92 545.89 9.61 o -12 4 3 7.14 11.56 1.55 o -10 4 3 230.58 232.24 6.19 o -8 4 3 1855.86 1890.63 23.01 o -6 4 3 247.15 252.59 6.13 o -4 4 3 38.18 30.61 2.29 o -2 4 3 1037.77 1084.81 14.23 o 0 4 3 460.74 468.06 5.62 o 2 4 3 399.24 372.66 7.09 o 4 4 3 724.70 738.70 11.16 o 6 4 3 112.57 150.37 5.23 o 8 4 3 13.03 11.43 1.71 o 10 4 3 507.84 527.25 9.31 o -9 5 3 8.42 8.76 1.85 o -7 5 3 3.27 5.58 1.63 o -5 5 3 35.46 36.97 2.67 o -3 5 3 62.81 62.73 4.32 o -1 5 3 16.51 16.18 1.79 o 1 5 3 0.44 -2.62 3.46 o 3 5 3 8.95 9.55 1.66 o 5 5 3 5.63 6.75 1.77 o 7 5 3 26.61 25.98 2.29 o 9 5 3 89.16 84.72 4.57 o -6 6 3 151.18 144.86 4.92 o -2 6 3 42.84 40.56 3.93 o 0 6 3 1157.41 1212.35 11.63 o 2 6 3 792.54 766.15 11.81 o 4 6 3 84.74 81.75 4.46 o 6 6 3 275.36 256.63 5.97 o -14 0 4 121.57 106.30 4.67 o -12 0 4 248.51 220.86 5.85 o -10 0 4 467.00 500.33 8.85 o -8 0 4 9.45 19.13 1.87 o -6 0 4 1385.57 1598.05 18.23 o -4 0 4 1474.97 1498.93 16.66 o -2 0 4 1061.67 1001.10 11.43 o 0 0 4 18723.33 14310.13 442.87 o 2 0 4 725.20 811.87 9.78 o 4 0 4 473.32 461.43 6.78 o 6 0 4 1614.25 1671.50 19.38 o 8 0 4 648.14 676.11 10.18 o 10 0 4 4.46 9.30 1.66 o 12 0 4 7.37 7.46 1.63 o -13 1 4 313.84 275.05 6.53 o -11 1 4 190.80 178.23 5.42 o -9 1 4 288.56 296.33 6.32 o -7 1 4 655.73 703.26 9.88 o -5 1 4 341.68 379.80 6.07 o -3 1 4 574.35 583.90 7.69 o -1 1 4 2795.10 2630.07 27.54 o 1 1 4 8106.97 8156.35 82.26 o 3 1 4 159.85 156.45 3.85 o 5 1 4 1.38 1.25 1.61 o 7 1 4 814.87 837.40 11.61 o 9 1 4 44.13 55.54 4.07 o 11 1 4 163.19 158.69 5.35 o 13 1 4 3.76 1.40 1.97 o -14 2 4 31.29 35.36 2.29 o -12 2 4 319.00 330.36 7.08 o -10 2 4 1757.73 1839.39 22.50 o -8 2 4 499.98 494.85 8.41 o -6 2 4 106.72 115.63 3.90 o -4 2 4 1883.65 2054.00 22.74 o -2 2 4 3194.63 3345.99 35.17 o 0 2 4 416.56 401.05 4.35 o 2 2 4 1867.09 1947.53 21.51 o 4 2 4 497.64 572.00 8.33 o 6 2 4 14.26 17.01 1.56 o 8 2 4 837.31 834.70 12.27 o 10 2 4 1777.33 1780.74 21.93 o 12 2 4 385.90 379.75 7.64 o -13 3 4 63.48 68.95 3.98 o -11 3 4 37.39 39.65 3.92 o -9 3 4 692.03 667.11 10.68 o -7 3 4 71.68 64.75 3.88 o -5 3 4 0.33 -4.03 2.86 o -3 3 4 717.01 753.76 10.34 o -1 3 4 1231.66 1153.64 14.14 o 1 3 4 44.13 40.92 3.04 o 3 3 4 142.27 155.39 4.49 o 5 3 4 105.20 86.68 4.04 o 7 3 4 77.80 79.92 4.33 o 9 3 4 312.27 301.54 7.00 o 11 3 4 72.75 68.86 4.57 o -12 4 4 5.85 7.29 1.48 o -10 4 4 16.82 10.87 2.04 o -8 4 4 139.88 149.43 5.25 o -6 4 4 27.94 24.97 2.26 o -4 4 4 26.83 29.03 2.28 o -2 4 4 17.21 13.44 1.61 o 0 4 4 551.22 528.83 6.18 o 2 4 4 3.29 0.69 1.93 o 4 4 4 32.81 33.12 2.39 o 6 4 4 331.58 287.18 7.01 o 8 4 4 0.67 2.30 1.58 o 10 4 4 237.81 230.43 6.20 o -9 5 4 15.08 18.25 1.91 o -7 5 4 40.60 28.32 2.41 o -5 5 4 49.28 55.14 4.35 o -3 5 4 55.91 52.90 4.08 o -1 5 4 1501.54 1494.54 19.16 o 1 5 4 221.61 220.06 6.03 o 3 5 4 270.15 268.22 6.77 o 5 5 4 895.61 819.85 12.54 o 7 5 4 256.81 238.20 6.02 o 9 5 4 165.65 166.19 5.23 o -6 6 4 6.27 4.17 1.50 o -4 6 4 8.06 7.45 1.71 o -2 6 4 6.98 2.56 3.71 o 0 6 4 9.08 14.98 4.58 o 2 6 4 12.97 19.83 1.85 o 4 6 4 3.90 3.95 1.59 o 6 6 4 0.33 0.01 2.97 o -13 1 5 0.35 -7.17 3.73 o -11 1 5 34.80 24.79 1.86 o -9 1 5 104.13 108.60 4.52 o -7 1 5 193.53 204.84 4.94 o -5 1 5 1919.76 2003.18 22.31 o -3 1 5 89.50 96.49 3.31 o -1 1 5 270.72 249.46 4.61 o 1 1 5 649.64 642.60 8.42 o 3 1 5 40.15 32.67 2.77 o 5 1 5 49.17 57.99 3.27 o 7 1 5 149.43 139.30 4.68 o 9 1 5 545.46 551.12 9.67 o 11 1 5 33.64 32.92 2.43 o 13 1 5 35.02 32.60 2.31 o -14 2 5 125.70 157.75 4.83 o -12 2 5 1.59 2.92 1.55 o -10 2 5 1674.16 1638.60 20.43 o -8 2 5 908.47 880.24 12.44 o -6 2 5 524.94 521.49 8.30 o -4 2 5 237.85 294.38 5.60 o -2 2 5 551.88 572.91 8.06 o 0 2 5 3361.29 3373.40 40.67 o 2 2 5 1166.59 1241.76 14.85 o 4 2 5 465.67 567.32 8.48 o 6 2 5 566.30 609.82 9.53 o 8 2 5 336.61 349.71 7.42 o 10 2 5 258.44 271.78 6.51 o 12 2 5 6.85 3.18 3.64 o -13 3 5 39.37 45.88 3.90 o -11 3 5 158.19 157.58 5.25 o -9 3 5 0.18 -2.30 3.56 o -7 3 5 297.60 319.48 6.85 o -5 3 5 17.58 20.41 2.03 o -3 3 5 0.81 1.46 2.77 o -1 3 5 112.54 106.96 3.87 o 1 3 5 96.52 99.67 3.85 o 3 3 5 219.21 239.30 5.45 o 5 3 5 2.39 -1.95 3.09 o 7 3 5 143.90 140.99 5.32 o 9 3 5 56.05 59.99 4.14 o 11 3 5 0.30 2.98 3.67 o -12 4 5 15.15 16.91 1.62 o -10 4 5 47.77 49.04 4.50 o -8 4 5 81.20 76.36 4.30 o -6 4 5 149.89 142.56 5.25 o -4 4 5 172.19 178.83 5.20 o -2 4 5 109.74 115.59 4.54 o 0 4 5 210.74 217.29 3.93 o 2 4 5 20.68 26.61 2.21 o 4 4 5 2.47 1.29 1.58 o 6 4 5 4.73 3.70 3.76 o 8 4 5 4.97 1.31 3.42 o 10 4 5 315.88 306.31 6.83 o -9 5 5 737.11 655.54 10.28 o -7 5 5 805.36 743.24 11.41 o -5 5 5 1.41 0.99 3.65 o -3 5 5 170.40 189.69 5.70 o -1 5 5 2150.07 2167.88 25.94 o 1 5 5 511.28 512.76 9.27 o 3 5 5 271.00 284.18 6.67 o 5 5 5 6.74 13.96 1.85 o 7 5 5 243.46 205.12 5.66 o -6 6 5 25.01 32.40 2.18 o -4 6 5 29.30 30.35 2.39 o -2 6 5 1.83 -3.04 3.50 o 0 6 5 44.63 45.45 2.80 o 2 6 5 12.98 11.00 1.71 o 4 6 5 9.20 11.75 1.60 o -14 0 6 6.33 8.76 1.60 o -12 0 6 554.98 521.60 9.28 o -10 0 6 0.73 -3.85 3.64 o -8 0 6 19.31 21.66 2.11 o -6 0 6 590.30 561.58 8.43 o -4 0 6 121.70 102.93 3.50 o -2 0 6 29.76 28.20 2.81 o 0 0 6 69.64 59.55 3.55 o 2 0 6 260.18 230.23 4.74 o 4 0 6 537.93 579.09 8.50 o 6 0 6 214.43 200.39 5.20 o 8 0 6 7.82 7.86 1.72 o 10 0 6 700.62 755.31 11.67 o 12 0 6 0.17 -0.50 3.60 o -13 1 6 0.01 -0.61 3.54 o -11 1 6 444.32 457.05 8.51 o -9 1 6 185.05 187.15 5.53 o -7 1 6 202.71 225.63 5.47 o -5 1 6 283.82 291.96 5.59 o -3 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