#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2101890.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_2101890_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 oa00072296sup5.hkl _[local]_cod_data_source_block 2296 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2,2'-Dimethylazobenzene rt' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.72 _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 16549.20 5915.07 66.05 o 4 0 0 9.26 9.47 0.76 o 6 0 0 7561.38 7807.85 88.42 o 8 0 0 1809.15 2018.82 24.50 o 10 0 0 91.40 90.73 3.27 o 12 0 0 217.51 162.55 4.69 o 14 0 0 114.43 88.49 3.71 o 1 1 0 900.98 811.93 9.52 o 3 1 0 3.44 3.91 0.72 o 5 1 0 258.24 253.23 4.07 o 7 1 0 15.01 24.99 1.81 o 9 1 0 4.56 3.31 0.93 o 11 1 0 0.74 -1.85 2.19 o 13 1 0 8.08 5.92 1.14 o 15 1 0 9.68 11.94 1.08 o 0 2 0 1461.16 1333.00 15.67 o 2 2 0 1198.67 1192.27 14.24 o 4 2 0 62.11 56.07 2.08 o 6 2 0 21.99 20.48 1.76 o 8 2 0 115.18 119.02 3.41 o 10 2 0 23.68 22.00 1.65 o 12 2 0 3.45 5.38 1.12 o 14 2 0 0.27 0.93 2.00 o 1 3 0 766.88 772.45 10.01 o 3 3 0 1739.19 1806.41 21.70 o 5 3 0 239.07 287.63 5.07 o 7 3 0 355.28 344.65 6.14 o 9 3 0 1054.47 1017.66 14.51 o 11 3 0 301.66 302.46 6.56 o 13 3 0 12.83 13.71 1.47 o 0 4 0 0.62 0.32 1.63 o 2 4 0 108.98 122.88 3.26 o 4 4 0 13.00 13.47 1.30 o 6 4 0 24.98 30.20 2.39 o 8 4 0 46.40 48.40 3.08 o 10 4 0 40.03 45.82 2.97 o 12 4 0 4.12 3.94 1.00 o 1 5 0 72.28 72.99 3.13 o 3 5 0 30.68 28.29 2.52 o 5 5 0 0.08 -1.39 2.23 o 7 5 0 9.11 8.57 1.12 o 9 5 0 8.16 10.38 1.16 o 0 6 0 14.89 15.19 1.28 o 2 6 0 5.87 6.34 1.11 o 4 6 0 20.19 19.11 1.62 o 6 6 0 0.44 -1.35 2.24 o 8 6 0 0.01 0.83 1.13 o 1 7 0 7.85 9.32 1.07 o 3 7 0 0.38 -2.58 2.01 o -15 1 1 10.42 10.96 1.05 o -13 1 1 7.10 5.20 1.09 o -11 1 1 13.13 16.22 1.56 o -9 1 1 1.12 1.75 0.85 o -7 1 1 132.05 181.64 3.69 o -5 1 1 75.91 69.47 2.12 o -3 1 1 2864.69 2628.56 29.97 o -1 1 1 12.72 13.29 1.30 o 1 1 1 1200.63 1084.50 12.58 o 3 1 1 1221.31 1188.00 14.03 o 5 1 1 47.61 40.14 1.85 o 7 1 1 51.33 59.04 2.33 o 9 1 1 15.77 21.90 2.04 o 11 1 1 13.53 12.68 1.23 o 13 1 1 62.49 69.11 3.36 o -14 2 1 7.57 6.30 1.04 o -12 2 1 18.82 24.50 2.55 o -10 2 1 523.36 509.79 8.57 o -8 2 1 213.24 224.43 4.71 o -6 2 1 671.76 656.02 9.01 o -4 2 1 333.33 319.93 4.88 o -2 2 1 2990.85 2915.51 33.37 o 0 2 1 317.68 304.58 9.17 o 2 2 1 213.21 192.13 3.27 o 4 2 1 12.20 16.33 1.06 o 6 2 1 20.93 15.42 1.16 o 8 2 1 2.15 2.99 0.90 o 10 2 1 41.51 37.75 2.74 o 12 2 1 0.11 1.26 2.10 o 14 2 1 12.42 13.34 1.12 o -13 3 1 2.87 2.22 1.01 o -11 3 1 185.66 201.48 5.25 o -9 3 1 0.22 1.12 2.20 o -7 3 1 62.14 58.64 2.66 o -5 3 1 592.46 664.30 9.30 o -3 3 1 965.33 972.57 12.44 o -1 3 1 9.96 14.90 1.04 o 1 3 1 205.90 202.44 3.70 o 3 3 1 941.39 1062.90 13.47 o 5 3 1 13.32 10.39 0.92 o 7 3 1 21.28 18.58 1.48 o 9 3 1 952.36 974.93 13.97 o 11 3 1 166.98 163.19 4.63 o 13 3 1 3.35 1.36 2.20 o -12 4 1 2.90 3.76 0.98 o -10 4 1 117.23 127.19 4.28 o -8 4 1 171.75 186.39 4.92 o -6 4 1 38.81 34.42 2.41 o -4 4 1 78.75 88.61 3.03 o -2 4 1 20.10 35.69 2.17 o 0 4 1 12.19 11.77 0.82 o 2 4 1 21.54 24.33 2.09 o 4 4 1 430.05 424.82 7.14 o 6 4 1 144.82 143.97 3.93 o 8 4 1 5.88 6.23 1.18 o 10 4 1 120.14 127.26 4.25 o 12 4 1 79.74 87.09 3.42 o -9 5 1 11.62 13.26 1.22 o -7 5 1 38.67 36.68 2.95 o -5 5 1 2.39 3.13 1.07 o -3 5 1 21.75 28.15 2.32 o -1 5 1 279.67 299.34 6.00 o 1 5 1 53.56 49.62 2.73 o 3 5 1 15.02 18.07 1.47 o 5 5 1 1.63 -1.57 2.19 o 7 5 1 28.71 28.80 2.69 o 9 5 1 5.69 7.14 1.12 o -8 6 1 1.51 2.45 0.90 o -6 6 1 2.65 2.79 1.03 o -4 6 1 1.76 1.62 2.14 o -2 6 1 125.69 119.58 4.18 o 0 6 1 266.58 270.13 4.41 o 2 6 1 51.55 52.83 3.06 o 4 6 1 26.81 21.87 1.66 o 6 6 1 91.71 84.00 3.46 o 8 6 1 33.86 35.78 2.53 o -3 7 1 7.84 7.82 1.02 o -1 7 1 44.56 43.82 2.81 o 1 7 1 140.23 132.85 4.20 o -14 0 2 11.60 8.30 1.15 o -12 0 2 290.00 251.51 5.86 o -10 0 2 63.10 70.44 2.92 o -8 0 2 84.82 100.75 2.86 o -6 0 2 1228.34 1285.14 15.69 o -4 0 2 1407.23 1394.48 16.40 o -2 0 2 89.21 85.63 1.89 o 0 0 2 2141.50 1938.45 64.67 o 2 0 2 8022.66 5463.48 61.24 o 4 0 2 122.88 109.60 2.42 o 6 0 2 1.97 -0.54 1.54 o 8 0 2 0.65 -0.66 1.73 o 10 0 2 22.68 16.24 1.49 o 12 0 2 6.01 6.78 1.13 o 14 0 2 5.52 5.08 1.03 o -15 1 2 15.24 15.84 1.45 o -13 1 2 38.91 35.08 2.80 o -11 1 2 16.76 13.68 1.19 o -9 1 2 1.46 2.28 0.91 o -7 1 2 571.37 651.05 8.97 o -5 1 2 221.08 253.64 4.08 o -3 1 2 249.36 225.81 3.52 o -1 1 2 12062.56 7047.49 78.75 o 1 1 2 8933.72 5352.98 60.00 o 3 1 2 1347.80 1229.88 14.59 o 5 1 2 441.78 512.33 7.04 o 7 1 2 985.19 1044.37 13.51 o 9 1 2 58.08 57.40 2.77 o 11 1 2 132.94 121.92 4.14 o 13 1 2 17.45 15.70 1.60 o -14 2 2 0.02 1.91 2.08 o -12 2 2 5.88 5.93 1.16 o -10 2 2 1.41 0.99 1.02 o -8 2 2 6.47 6.77 0.96 o -6 2 2 30.20 27.82 1.89 o -4 2 2 123.95 123.21 2.74 o -2 2 2 154.63 154.99 2.89 o 0 2 2 400.01 422.20 4.05 o 2 2 2 388.28 433.13 5.96 o 4 2 2 251.96 244.50 4.17 o 6 2 2 4.41 4.25 0.80 o 8 2 2 474.34 484.34 7.81 o 10 2 2 91.96 91.89 3.50 o 12 2 2 1.26 0.35 2.17 o 14 2 2 0.73 -0.87 2.12 o -13 3 2 3.16 3.59 1.04 o -11 3 2 103.73 118.05 4.11 o -9 3 2 309.28 315.64 6.31 o -7 3 2 59.45 55.70 2.67 o -5 3 2 74.95 88.74 2.75 o -3 3 2 402.31 472.69 6.90 o -1 3 2 2.52 2.40 0.71 o 1 3 2 96.94 79.57 2.39 o 3 3 2 18.95 33.94 1.90 o 5 3 2 138.12 164.85 3.69 o 7 3 2 186.11 186.88 4.31 o 9 3 2 41.07 40.49 3.08 o 11 3 2 12.34 12.11 1.26 o 13 3 2 8.90 7.24 1.08 o -12 4 2 7.84 6.54 1.03 o -10 4 2 330.39 345.18 7.01 o -8 4 2 245.55 239.61 5.59 o -6 4 2 1.77 1.88 0.95 o -4 4 2 130.92 153.94 3.88 o -2 4 2 255.54 277.36 5.19 o 0 4 2 15.30 17.05 0.87 o 2 4 2 231.17 253.60 4.94 o 4 4 2 363.06 374.80 6.62 o 6 4 2 3.49 4.24 0.99 o 8 4 2 47.56 45.63 2.93 o 10 4 2 138.60 140.48 4.55 o 12 4 2 1.87 2.01 0.95 o -9 5 2 0.47 1.92 0.99 o -7 5 2 25.25 23.96 1.74 o -5 5 2 35.35 40.20 2.67 o -3 5 2 1.40 0.81 2.13 o -1 5 2 79.82 82.16 3.25 o 1 5 2 95.51 97.33 3.49 o 3 5 2 20.20 20.72 1.59 o 5 5 2 0.30 0.58 2.07 o 7 5 2 0.51 -1.23 2.16 o 9 5 2 12.34 13.38 1.19 o -8 6 2 17.04 15.95 1.41 o -6 6 2 2.47 4.56 1.02 o -4 6 2 0.09 1.87 2.04 o -2 6 2 170.68 180.36 4.89 o 0 6 2 43.90 42.31 2.10 o 2 6 2 29.75 33.37 2.64 o 4 6 2 11.00 10.16 1.18 o 6 6 2 50.55 47.11 2.87 o -1 7 2 9.40 8.49 1.01 o 1 7 2 21.39 21.10 1.53 o -15 1 3 21.79 23.02 1.50 o -13 1 3 1.77 -0.06 2.27 o -11 1 3 51.45 38.64 2.57 o -9 1 3 33.03 36.40 2.33 o -7 1 3 1553.74 1646.31 20.17 o -5 1 3 2172.25 2423.46 28.28 o -3 1 3 41.99 42.74 1.78 o -1 1 3 9133.68 6870.39 76.93 o 1 1 3 23019.47 9521.07 106.38 o 3 1 3 2137.35 2107.64 24.47 o 5 1 3 71.07 73.70 2.32 o 7 1 3 409.66 483.40 7.34 o 9 1 3 304.12 350.94 6.45 o 11 1 3 0.62 1.48 2.29 o 13 1 3 88.71 84.91 3.55 o -14 2 3 3.33 4.84 0.97 o -12 2 3 46.93 53.20 3.04 o -10 2 3 109.39 98.40 3.59 o -8 2 3 24.69 26.14 2.24 o -6 2 3 353.67 388.09 6.09 o -4 2 3 461.02 552.23 7.56 o -2 2 3 0.13 0.82 1.41 o 0 2 3 289.60 300.87 3.18 o 2 2 3 695.68 744.60 9.52 o 4 2 3 1237.76 1257.84 15.53 o 6 2 3 0.74 -1.20 1.61 o 8 2 3 313.10 296.11 5.74 o 10 2 3 597.37 619.18 10.27 o 12 2 3 3.45 5.30 1.11 o -13 3 3 12.95 13.10 1.15 o -11 3 3 78.01 81.25 3.49 o -9 3 3 962.68 972.27 13.99 o -7 3 3 128.78 136.56 3.63 o -5 3 3 7.13 9.52 0.90 o -3 3 3 1426.29 1612.03 19.66 o -1 3 3 698.01 717.39 9.54 o 1 3 3 69.63 68.60 2.33 o 3 3 3 28.93 30.32 1.98 o 5 3 3 196.59 225.94 4.55 o 7 3 3 0.95 0.18 1.88 o 9 3 3 10.56 9.69 1.20 o 11 3 3 103.31 108.89 3.79 o 13 3 3 6.80 5.85 1.01 o -12 4 3 0.72 0.55 2.16 o -10 4 3 72.45 65.45 3.45 o -8 4 3 545.90 545.64 9.44 o -6 4 3 92.94 100.61 3.38 o -4 4 3 5.64 4.49 0.94 o -2 4 3 361.46 396.86 6.63 o 0 4 3 172.99 169.82 2.76 o 2 4 3 100.84 99.32 3.10 o 4 4 3 237.83 221.63 4.84 o 6 4 3 66.07 80.79 3.14 o 8 4 3 1.31 2.16 1.03 o 10 4 3 44.40 48.82 2.93 o -9 5 3 0.08 -1.83 2.14 o -7 5 3 1.77 0.67 2.20 o -5 5 3 10.69 13.90 1.23 o -3 5 3 27.78 28.45 2.63 o -1 5 3 0.29 -2.09 1.23 o 1 5 3 11.99 11.21 1.13 o 3 5 3 4.87 1.12 2.37 o 5 5 3 0.00 1.51 2.08 o 7 5 3 0.67 0.39 2.09 o 9 5 3 13.51 14.28 1.52 o -8 6 3 5.95 6.03 0.94 o -6 6 3 23.33 19.93 1.63 o -4 6 3 0.71 -1.78 2.26 o -2 6 3 51.61 56.11 2.98 o 0 6 3 330.13 335.21 4.84 o 2 6 3 143.86 141.10 4.26 o 4 6 3 27.70 27.23 2.60 o 6 6 3 71.52 64.80 3.18 o -1 7 3 6.12 5.32 0.95 o -14 0 4 24.86 22.73 1.71 o -12 0 4 40.96 29.64 2.65 o -10 0 4 117.87 140.47 3.89 o -8 0 4 18.05 25.26 2.05 o -6 0 4 803.16 929.11 11.90 o -4 0 4 1320.53 1347.20 16.11 o -2 0 4 915.58 888.05 10.76 o 0 0 4 15499.45 8323.07 239.10 o 2 0 4 717.76 817.12 10.07 o 4 0 4 511.34 487.77 6.75 o 6 0 4 847.95 848.24 11.23 o 8 0 4 327.53 340.81 6.13 o 10 0 4 12.01 11.52 1.17 o 12 0 4 0.21 -0.51 1.35 o 14 0 4 0.87 -0.51 1.19 o -15 1 4 2.02 1.42 2.19 o -13 1 4 106.36 90.62 3.62 o -11 1 4 69.70 60.87 3.16 o -9 1 4 121.57 115.00 3.42 o -7 1 4 353.25 429.02 6.62 o -5 1 4 257.96 291.92 4.67 o -3 1 4 450.77 497.02 6.66 o -1 1 4 2398.99 2373.82 27.25 o 1 1 4 6414.93 5712.61 64.33 o 3 1 4 166.72 173.07 3.24 o 5 1 4 4.45 5.63 0.79 o 7 1 4 354.70 406.53 6.63 o 9 1 4 27.74 35.40 2.57 o 11 1 4 39.81 37.65 2.85 o 13 1 4 1.81 0.12 2.26 o -14 2 4 7.30 8.92 1.05 o -12 2 4 86.27 89.18 3.62 o -10 2 4 478.71 502.32 8.58 o -8 2 4 160.44 159.61 3.99 o -6 2 4 94.09 100.03 2.82 o -4 2 4 1280.47 1373.25 16.81 o -2 2 4 2375.68 2635.64 30.57 o 0 2 4 441.67 417.24 4.17 o 2 2 4 1310.18 1338.23 16.25 o 4 2 4 429.62 462.78 6.82 o 6 2 4 12.96 14.91 1.21 o 8 2 4 303.11 302.34 5.90 o 10 2 4 638.36 639.62 10.60 o 12 2 4 110.12 111.21 4.04 o -13 3 4 8.64 6.23 1.09 o -11 3 4 11.48 10.67 1.19 o -9 3 4 113.61 105.58 3.83 o -7 3 4 2.26 3.07 0.94 o -5 3 4 0.06 1.54 1.59 o -3 3 4 287.71 318.08 5.32 o -1 3 4 512.18 477.58 7.01 o 1 3 4 6.13 5.90 0.79 o 3 3 4 67.90 69.07 2.45 o 5 3 4 67.13 54.51 2.55 o 7 3 4 26.57 28.28 2.41 o 9 3 4 83.84 73.19 3.36 o 11 3 4 7.67 8.85 1.20 o -12 4 4 0.71 -0.08 1.19 o -10 4 4 20.64 16.50 1.63 o -8 4 4 58.19 53.00 3.06 o -6 4 4 8.36 6.73 1.05 o -4 4 4 4.66 3.60 0.96 o -2 4 4 12.36 9.59 0.99 o 0 4 4 223.83 218.24 3.23 o 2 4 4 1.02 0.19 1.94 o 4 4 4 22.50 26.92 2.31 o 6 4 4 71.35 56.56 3.01 o 8 4 4 2.31 1.92 1.05 o 10 4 4 42.81 42.05 2.99 o -9 5 4 23.14 26.37 1.72 o -7 5 4 4.36 6.73 1.11 o -5 5 4 15.57 17.61 1.56 o -3 5 4 13.73 16.02 1.54 o -1 5 4 267.97 259.54 5.74 o 1 5 4 69.02 66.58 3.17 o 3 5 4 96.15 97.22 3.71 o 5 5 4 221.51 204.12 5.09 o 7 5 4 85.58 76.79 3.47 o 9 5 4 29.51 33.18 2.63 o -6 6 4 4.17 3.96 1.02 o -4 6 4 1.37 2.05 2.20 o -2 6 4 0.01 1.59 2.04 o 0 6 4 20.36 25.70 1.75 o 2 6 4 3.49 1.95 1.07 o 4 6 4 0.21 -2.19 2.24 o 6 6 4 3.85 3.61 0.97 o -13 1 5 0.26 -2.93 2.41 o -11 1 5 10.81 8.34 1.19 o -9 1 5 43.18 51.46 2.72 o -7 1 5 169.01 172.31 3.78 o -5 1 5 1399.30 1458.28 17.81 o -3 1 5 39.16 40.11 1.88 o -1 1 5 129.20 121.35 2.63 o 1 1 5 671.13 696.32 8.94 o 3 1 5 72.27 64.27 2.18 o 5 1 5 7.67 10.66 1.08 o 7 1 5 38.77 34.87 2.38 o 9 1 5 193.98 189.00 4.73 o 11 1 5 31.74 35.87 2.70 o 13 1 5 0.90 0.89 2.12 o -14 2 5 17.06 23.00 2.32 o -12 2 5 11.10 10.91 1.18 o -10 2 5 671.68 659.21 10.72 o -8 2 5 325.81 344.50 6.31 o -6 2 5 277.95 287.38 5.16 o -4 2 5 196.77 271.91 4.68 o -2 2 5 433.56 426.76 6.22 o 0 2 5 2239.02 2310.72 19.13 o 2 2 5 1295.67 1244.09 15.41 o 4 2 5 419.92 536.98 7.83 o 6 2 5 329.76 358.50 6.20 o 8 2 5 246.26 244.81 5.38 o 10 2 5 156.00 177.57 4.85 o 12 2 5 1.67 0.86 1.30 o -13 3 5 0.89 -1.60 2.17 o -11 3 5 21.06 19.94 1.66 o -9 3 5 16.82 16.00 1.62 o -7 3 5 82.45 95.36 3.20 o -5 3 5 25.69 27.22 2.12 o -3 3 5 0.82 -0.57 0.97 o -1 3 5 15.19 19.22 1.80 o 1 3 5 96.57 92.73 2.84 o 3 3 5 88.23 93.34 2.98 o 5 3 5 0.54 -0.52 1.89 o 7 3 5 55.79 59.10 2.85 o 9 3 5 16.69 20.03 1.63 o 11 3 5 0.07 -0.55 1.27 o -12 4 5 0.08 0.24 1.98 o -10 4 5 6.29 8.60 1.16 o -8 4 5 10.93 8.56 1.16 o -6 4 5 41.40 37.81 2.66 o -4 4 5 50.59 42.86 2.71 o -2 4 5 32.27 33.57 2.32 o 0 4 5 124.95 117.96 2.50 o 2 4 5 9.34 11.55 1.07 o 4 4 5 1.09 0.66 2.05 o 6 4 5 0.16 -1.58 2.14 o 8 4 5 0.27 1.14 1.20 o 10 4 5 11.73 13.29 1.17 o -9 5 5 181.63 173.88 4.72 o -7 5 5 222.90 217.68 5.38 o -5 5 5 6.50 3.74 1.05 o -3 5 5 99.46 95.58 3.70 o -1 5 5 807.55 818.96 12.47 o 1 5 5 215.87 211.79 5.17 o 3 5 5 35.59 43.12 2.79 o 5 5 5 0.02 0.04 2.22 o 7 5 5 52.21 46.34 2.93 o 9 5 5 6.12 6.79 1.01 o -6 6 5 0.00 0.74 0.93 o -4 6 5 1.30 0.81 2.20 o -2 6 5 0.12 -4.23 2.36 o 0 6 5 0.56 0.93 1.57 o 2 6 5 4.78 -0.54 2.24 o 4 6 5 1.03 0.34 0.98 o 6 6 5 0.46 1.42 1.92 o -14 0 6 0.80 1.45 0.97 o -12 0 6 155.03 149.19 4.44 o -10 0 6 2.99 2.30 1.00 o -8 0 6 11.71 13.99 1.31 o -6 0 6 229.07 227.56 4.31 o -4 0 6 73.34 65.78 2.21 o -2 0 6 9.78 9.69 0.98 o 0 0 6 29.36 27.45 1.36 o 2 0 6 219.93 224.01 3.95 o 4 0 6 483.23 551.50 7.87 o 6 0 6 58.78 57.08 2.53 o 8 0 6 12.99 12.89 1.14 o 10 0 6 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