#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216402.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_2216402_Fobs loop_ _publ_author_name 'Betz, Richard' 'Kl\"ufers, Peter' _publ_section_title ; 2,2'-Bis(trifluoromethyl)diphenyldiazene ; _journal_coeditor_code CV2362 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4920 _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 94.216 _cell_angle_gamma 90.000 _cell_length_a 4.7573 _cell_length_b 9.7204 _cell_length_c 14.2018 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file cv2362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ln577' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.58 _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 1688.60 1689.76 67.51 o 4 0 0 2.33 2.93 2.48 o 1 1 0 12.24 8.93 0.66 o 2 1 0 173.57 162.62 3.08 o 3 1 0 240.69 251.29 6.77 o 4 1 0 83.72 83.64 3.16 o 5 1 0 2.97 2.04 0.82 o 0 2 0 419.61 373.34 8.55 o 1 2 0 3637.47 3722.71 112.44 o 2 2 0 372.09 381.67 7.59 o 3 2 0 38.09 34.71 1.59 o 4 2 0 5.92 6.12 0.91 o 5 2 0 13.28 11.38 1.44 o 1 3 0 312.54 317.07 5.23 o 2 3 0 29.97 20.29 0.90 o 3 3 0 19.24 17.48 1.50 o 4 3 0 13.76 13.64 2.49 o 5 3 0 6.02 4.75 1.45 o 0 4 0 285.03 286.56 9.57 o 1 4 0 188.68 201.75 3.37 o 2 4 0 80.73 85.53 2.34 o 3 4 0 1.49 1.01 0.65 o 4 4 0 0.89 1.02 0.84 o 5 4 0 25.96 22.79 2.61 o 1 5 0 1453.57 1508.45 22.37 o 2 5 0 304.63 319.75 6.95 o 3 5 0 58.53 54.00 3.03 o 4 5 0 193.27 194.62 8.13 o 5 5 0 0.01 -1.24 1.72 o 0 6 0 231.70 230.11 6.87 o 1 6 0 6.82 4.78 0.62 o 2 6 0 24.64 21.62 1.15 o 4 6 0 0.12 0.98 1.22 o 5 6 0 3.28 0.34 1.75 o 1 7 0 49.46 47.86 2.26 o 2 7 0 0.15 -0.07 0.69 o 3 7 0 29.56 28.34 1.65 o 4 7 0 9.09 5.05 3.53 o 0 8 0 56.97 55.88 2.85 o 1 8 0 18.32 20.78 1.55 o 2 8 0 1.88 1.73 0.92 o 3 8 0 33.11 27.11 1.88 o 4 8 0 3.51 -1.28 2.16 o 1 9 0 0.01 -0.80 0.80 o 2 9 0 3.19 5.28 1.12 o 3 9 0 0.02 0.34 0.92 o 0 10 0 1.23 0.95 1.32 o 1 10 0 10.86 8.75 1.30 o 2 10 0 0.07 2.31 1.63 o 3 10 0 0.01 -1.18 2.09 o 1 11 0 8.94 4.53 1.59 o 2 11 0 15.86 13.15 3.87 o -5 0 1 19.87 19.83 2.18 o -3 0 1 1915.53 2005.87 49.15 o -1 0 1 112.91 98.47 2.25 o 1 0 1 6147.23 6489.91 185.92 o 3 0 1 64.71 70.45 3.77 o 5 0 1 22.25 24.89 2.26 o -5 1 1 0.63 -1.29 1.42 o -4 1 1 46.07 40.60 1.55 o -3 1 1 204.45 216.77 4.66 o -2 1 1 710.27 677.42 10.47 o -1 1 1 1245.18 1157.49 13.69 o 1 1 1 69.05 62.88 1.45 o 2 1 1 253.93 246.98 5.95 o 3 1 1 121.91 123.03 3.67 o 4 1 1 44.55 40.82 1.68 o 5 1 1 1.37 -0.33 3.02 o -5 2 1 13.90 11.47 2.30 o -4 2 1 3.18 2.21 1.32 o -3 2 1 511.29 501.96 19.20 o -2 2 1 1309.99 1293.03 54.01 o -1 2 1 8570.68 1180.81 3739.69 o 0 2 1 2161.98 2021.27 26.60 o 1 2 1 80.68 91.41 1.86 o 2 2 1 43.45 34.69 1.11 o 3 2 1 275.71 287.68 8.00 o 4 2 1 107.69 114.95 4.28 o 5 2 1 6.52 5.46 2.13 o -5 3 1 95.74 99.08 7.22 o -4 3 1 43.91 41.75 1.99 o -3 3 1 0.27 0.08 0.54 o -2 3 1 1470.79 1513.67 30.38 o -1 3 1 141.01 129.71 3.85 o 0 3 1 460.34 405.80 6.23 o 1 3 1 618.54 620.35 13.22 o 2 3 1 188.90 204.80 4.11 o 3 3 1 0.09 -0.86 1.39 o 4 3 1 29.41 30.41 1.37 o 5 3 1 13.13 15.58 1.99 o -5 4 1 9.15 7.32 3.27 o -4 4 1 15.73 16.25 1.22 o -3 4 1 107.43 111.54 4.16 o -2 4 1 195.01 189.92 5.29 o -1 4 1 44.84 47.38 1.36 o 0 4 1 689.22 626.26 9.19 o 1 4 1 579.48 643.20 10.21 o 2 4 1 639.15 664.83 13.44 o 3 4 1 44.27 48.20 2.20 o 4 4 1 16.73 15.74 1.51 o 5 4 1 0.44 -0.34 1.25 o -5 5 1 1.37 1.15 1.49 o -4 5 1 0.00 -0.45 0.92 o -3 5 1 11.25 10.00 1.20 o -2 5 1 192.74 202.56 6.42 o -1 5 1 544.38 570.64 8.64 o 0 5 1 0.45 -0.46 0.46 o 1 5 1 185.76 165.70 3.26 o 2 5 1 36.47 35.40 1.37 o 3 5 1 8.94 11.02 1.00 o 4 5 1 7.69 10.16 3.52 o 5 5 1 32.34 26.10 3.81 o -5 6 1 0.56 -0.12 1.76 o -4 6 1 7.05 6.33 1.30 o -3 6 1 0.09 0.46 0.34 o -2 6 1 0.32 0.17 0.59 o -1 6 1 108.77 110.15 2.52 o 0 6 1 15.27 17.25 1.09 o 1 6 1 118.43 122.75 3.08 o 2 6 1 1.10 -0.05 0.58 o 3 6 1 41.74 45.86 1.81 o 4 6 1 14.45 8.77 2.30 o 5 6 1 7.08 2.10 5.25 o -4 7 1 0.99 0.22 1.35 o -3 7 1 9.30 8.79 0.98 o -2 7 1 88.31 96.33 3.08 o -1 7 1 143.06 147.83 3.93 o 0 7 1 49.74 47.88 1.75 o 1 7 1 91.77 98.75 3.14 o 2 7 1 15.94 16.75 1.29 o 3 7 1 155.13 151.96 7.66 o 4 7 1 22.67 15.05 2.28 o -4 8 1 9.91 7.86 4.26 o -3 8 1 26.78 23.32 1.68 o -2 8 1 0.30 0.09 0.80 o -1 8 1 13.85 12.04 1.37 o 0 8 1 13.18 12.55 1.69 o 1 8 1 170.86 187.50 5.23 o 2 8 1 23.44 22.79 1.61 o 3 8 1 45.56 48.53 3.70 o 4 8 1 9.17 4.62 2.64 o -3 9 1 2.02 2.84 1.29 o -2 9 1 0.46 2.26 1.04 o -1 9 1 52.68 52.24 2.27 o 0 9 1 59.81 57.90 2.41 o 1 9 1 22.46 21.55 1.51 o 2 9 1 38.76 34.28 2.30 o 3 9 1 20.23 20.19 2.41 o -3 10 1 0.00 2.43 2.97 o -2 10 1 2.85 1.40 1.30 o -1 10 1 1.88 1.96 1.05 o 0 10 1 19.70 17.88 1.54 o 1 10 1 20.49 17.94 1.81 o 2 10 1 0.38 1.32 1.49 o 3 10 1 0.02 -0.25 2.88 o -2 11 1 1.63 1.71 2.04 o -1 11 1 29.80 27.65 4.89 o 0 11 1 5.25 0.28 1.78 o 1 11 1 35.11 31.66 4.29 o 2 11 1 0.01 0.16 2.14 o -4 0 2 151.13 150.92 6.16 o -2 0 2 651.17 642.91 12.10 o 2 0 2 1232.50 1278.20 54.90 o 4 0 2 2.13 2.64 0.78 o -5 1 2 0.46 0.12 0.75 o -4 1 2 51.55 49.16 2.53 o -3 1 2 30.95 32.65 1.20 o -2 1 2 4.69 4.37 0.33 o -1 1 2 6069.44 6089.89 101.05 o 0 1 2 1000.53 927.56 14.03 o 1 1 2 129.40 118.40 2.61 o 2 1 2 207.72 201.87 6.26 o 3 1 2 87.52 92.75 2.52 o 4 1 2 46.05 51.59 2.66 o 5 1 2 1.29 1.68 1.57 o -5 2 2 9.08 11.06 1.18 o -4 2 2 9.32 8.32 0.85 o -3 2 2 163.14 166.48 7.07 o -2 2 2 365.76 349.46 8.16 o -1 2 2 46.99 54.84 1.63 o 0 2 2 3860.35 3770.96 50.90 o 1 2 2 1368.46 1351.83 19.28 o 2 2 2 35.94 38.27 1.34 o 3 2 2 24.35 26.92 1.28 o 4 2 2 7.18 7.60 1.76 o 5 2 2 0.54 -1.25 1.25 o -5 3 2 13.42 10.76 2.14 o -4 3 2 108.65 108.86 3.54 o -3 3 2 79.61 79.27 3.34 o -2 3 2 153.58 143.37 3.90 o -1 3 2 318.65 321.35 9.32 o 0 3 2 198.92 195.92 3.11 o 1 3 2 0.02 -0.26 0.26 o 2 3 2 588.95 608.39 11.38 o 3 3 2 77.54 78.10 3.63 o 4 3 2 43.88 46.94 2.61 o 5 3 2 5.10 5.90 1.60 o -5 4 2 3.48 2.94 1.91 o -4 4 2 10.65 9.61 1.43 o -3 4 2 133.69 139.61 6.56 o -2 4 2 1202.92 1271.05 27.69 o -1 4 2 978.32 956.51 16.32 o 0 4 2 257.39 239.60 4.45 o 1 4 2 3.00 5.29 0.43 o 2 4 2 17.10 14.90 0.67 o 3 4 2 31.23 33.50 1.68 o 4 4 2 31.67 32.59 3.61 o 5 4 2 3.64 4.55 2.39 o -5 5 2 0.00 -1.36 1.36 o -4 5 2 125.02 127.18 5.92 o -3 5 2 167.92 162.32 4.67 o -2 5 2 298.44 295.40 6.84 o -1 5 2 59.23 53.87 1.55 o 0 5 2 41.93 47.08 1.33 o 1 5 2 35.86 42.59 1.37 o 2 5 2 84.43 92.76 2.55 o 3 5 2 3.96 3.68 0.80 o 4 5 2 27.23 31.31 2.48 o 5 5 2 3.28 -0.65 2.07 o -5 6 2 0.35 -2.65 2.65 o -4 6 2 34.77 30.15 2.79 o -3 6 2 63.88 60.91 2.08 o -2 6 2 254.94 257.85 6.94 o -1 6 2 53.13 54.20 2.25 o 0 6 2 2039.50 2185.33 39.98 o 1 6 2 1.48 0.70 0.66 o 2 6 2 161.71 166.76 5.05 o 3 6 2 0.59 0.28 0.69 o 4 6 2 3.39 0.93 2.63 o -4 7 2 0.02 -0.86 1.19 o -3 7 2 5.51 7.27 0.83 o -2 7 2 0.01 -0.64 0.64 o -1 7 2 20.47 17.74 1.03 o 0 7 2 2.35 1.11 0.70 o 1 7 2 10.23 9.77 1.37 o 2 7 2 45.20 45.50 2.11 o 3 7 2 0.47 -0.72 0.72 o 4 7 2 8.65 7.01 1.98 o -4 8 2 13.26 10.49 2.07 o -3 8 2 1.25 0.91 0.81 o -2 8 2 5.60 5.18 1.06 o -1 8 2 0.42 0.57 0.86 o 0 8 2 102.16 101.65 3.35 o 1 8 2 70.63 72.60 2.65 o 2 8 2 4.67 2.64 0.95 o 3 8 2 6.16 4.64 1.06 o 4 8 2 12.13 13.01 3.43 o -3 9 2 13.34 11.22 2.03 o -2 9 2 3.30 3.74 1.24 o -1 9 2 0.67 2.03 0.92 o 0 9 2 168.38 189.99 5.98 o 1 9 2 16.92 17.37 1.36 o 2 9 2 49.47 49.98 2.94 o 3 9 2 90.16 84.48 7.19 o -3 10 2 17.56 17.11 4.20 o -2 10 2 7.93 6.97 2.11 o -1 10 2 7.73 4.33 1.26 o 0 10 2 119.30 120.88 4.92 o 1 10 2 2.09 1.48 1.06 o 2 10 2 0.26 -1.12 1.35 o 3 10 2 0.01 -2.21 2.90 o -2 11 2 4.54 2.67 2.05 o -1 11 2 13.91 16.74 2.83 o 0 11 2 11.85 9.66 1.73 o 1 11 2 30.12 35.40 4.84 o 2 11 2 1.11 -3.43 4.46 o -5 0 3 55.90 59.12 5.36 o -3 0 3 1163.50 1247.88 52.20 o -1 0 3 1048.84 956.55 20.40 o 1 0 3 1882.86 1750.75 42.72 o 5 0 3 172.14 208.45 22.22 o -5 1 3 8.04 8.59 2.58 o -4 1 3 39.86 42.73 1.43 o -3 1 3 26.81 30.44 1.12 o -2 1 3 191.80 166.46 2.42 o -1 1 3 1074.56 1060.45 12.19 o 0 1 3 2.23 2.30 0.34 o 1 1 3 81.20 78.32 1.82 o 2 1 3 7.00 7.23 0.67 o 3 1 3 47.19 43.18 2.28 o 4 1 3 155.27 171.68 7.39 o 5 1 3 73.58 73.60 5.41 o -5 2 3 9.29 6.27 3.62 o -4 2 3 6.27 5.68 0.77 o -3 2 3 108.57 102.84 2.57 o -2 2 3 1.66 2.88 0.30 o -1 2 3 80.77 77.24 1.33 o 0 2 3 435.93 398.54 6.42 o 1 2 3 305.84 282.28 5.05 o 2 2 3 401.48 402.81 8.98 o 3 2 3 2.20 0.89 0.91 o 4 2 3 6.40 7.06 1.48 o 5 2 3 21.89 18.68 2.43 o -5 3 3 0.02 0.10 0.83 o -4 3 3 12.27 12.14 1.37 o -2 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3 1.06 0.42 0.67 o -2 7 3 6.17 6.83 0.71 o -1 7 3 6.29 3.84 0.78 o 0 7 3 57.39 56.80 2.21 o 1 7 3 121.82 130.70 3.94 o 2 7 3 117.84 124.00 4.23 o 3 7 3 32.93 36.16 2.14 o 4 7 3 5.81 5.81 1.95 o -4 8 3 0.56 0.76 1.44 o -3 8 3 25.14 25.57 2.12 o -2 8 3 10.61 10.03 0.78 o -1 8 3 500.15 545.16 13.06 o 0 8 3 1.42 0.97 0.82 o 1 8 3 37.96 35.17 2.09 o 2 8 3 103.27 103.61 4.31 o 3 8 3 1.29 2.53 0.97 o 4 8 3 3.01 3.99 3.78 o -3 9 3 0.16 -1.10 1.83 o -2 9 3 23.05 26.16 1.85 o -1 9 3 4.65 2.33 1.06 o 0 9 3 172.98 199.08 7.00 o 1 9 3 11.81 10.53 1.22 o 2 9 3 4.72 3.03 1.52 o 3 9 3 0.01 1.88 5.25 o -3 10 3 4.35 7.61 2.34 o -2 10 3 31.93 31.58 3.45 o -1 10 3 19.81 20.15 1.96 o 0 10 3 27.90 27.90 2.40 o 1 10 3 72.68 70.83 4.87 o 2 10 3 0.79 4.58 1.89 o -2 11 3 5.50 10.25 3.56 o -1 11 3 9.43 13.08 2.46 o 0 11 3 3.52 3.66 1.55 o 1 11 3 81.03 79.65 9.90 o 2 11 3 0.16 4.67 3.87 o -4 0 4 7.02 6.74 0.59 o -2 0 4 2063.28 2045.62 40.18 o 0 0 4 5540.54 5846.46 118.35 o 2 0 4 59.03 68.39 3.10 o 4 0 4 243.17 264.30 14.11 o -5 1 4 4.35 4.69 1.38 o -4 1 4 14.83 14.85 1.32 o -3 1 4 62.61 59.11 1.48 o -2 1 4 0.98 1.46 0.28 o -1 1 4 245.52 249.08 5.48 o 0 1 4 124.25 117.35 2.31 o 1 1 4 355.79 334.32 11.33 o 2 1 4 2.13 1.40 0.72 o 3 1 4 199.26 196.24 7.20 o 4 1 4 58.71 62.61 4.01 o 5 1 4 83.81 88.84 10.41 o -5 2 4 25.99 22.20 2.75 o -4 2 4 0.46 0.40 0.51 o -3 2 4 156.28 163.39 3.28 o -2 2 4 717.30 693.64 9.42 o -1 2 4 1000.78 934.53 12.45 o 0 2 4 1963.33 1875.72 27.83 o 1 2 4 439.92 429.54 9.11 o 2 2 4 17.93 16.82 1.02 o 3 2 4 322.54 344.92 11.53 o 4 2 4 93.83 98.98 4.57 o 5 2 4 9.77 8.41 3.47 o -5 3 4 6.07 6.80 2.04 o -4 3 4 26.69 27.53 1.55 o -3 3 4 21.61 22.97 0.95 o -2 3 4 141.39 141.71 3.27 o -1 3 4 28.29 32.79 0.97 o 0 3 4 2699.36 2783.29 41.04 o 1 3 4 75.24 71.35 1.89 o 2 3 4 935.15 979.94 45.67 o 3 3 4 7.55 10.11 1.36 o 4 3 4 163.27 176.58 7.52 o 5 3 4 0.02 3.29 4.76 o -5 4 4 0.02 1.67 1.80 o -4 4 4 0.25 2.16 0.89 o -3 4 4 18.87 17.39 1.06 o -2 4 4 0.71 0.86 0.60 o -1 4 4 737.52 734.94 21.07 o 0 4 4 19.37 28.45 1.21 o 1 4 4 282.24 284.09 5.04 o 2 4 4 6.60 5.90 0.55 o 3 4 4 65.49 65.12 2.94 o 4 4 4 19.88 18.44 1.73 o 5 4 4 8.70 6.50 4.10 o -5 5 4 2.81 4.26 2.00 o -4 5 4 15.47 16.23 1.72 o -3 5 4 319.58 319.78 7.77 o -2 5 4 67.37 69.28 1.81 o -1 5 4 104.92 101.68 2.46 o 0 5 4 69.80 71.03 1.97 o 1 5 4 147.80 152.29 4.67 o 2 5 4 25.55 24.02 1.06 o 3 5 4 3.94 2.90 0.69 o 4 5 4 6.87 8.53 1.39 o 5 5 4 9.12 5.52 2.40 o -4 6 4 48.83 45.86 3.49 o -3 6 4 79.67 80.01 2.72 o -2 6 4 33.56 31.33 1.32 o -1 6 4 37.97 35.64 1.44 o 0 6 4 90.55 93.04 4.40 o 1 6 4 125.20 136.42 3.49 o 2 6 4 20.17 17.20 1.02 o 3 6 4 2.79 2.67 0.60 o 4 6 4 0.65 1.04 1.41 o -4 7 4 144.08 138.76 10.18 o -3 7 4 14.51 12.60 1.66 o -2 7 4 0.14 -0.21 0.48 o -1 7 4 330.21 353.73 9.60 o 0 7 4 86.84 86.01 2.88 o 1 7 4 62.05 62.28 2.25 o 2 7 4 14.75 14.79 1.25 o 3 7 4 105.26 110.80 5.40 o 4 7 4 1.40 -0.61 2.81 o -4 8 4 29.44 33.05 5.23 o -3 8 4 0.43 -0.55 0.78 o -2 8 4 129.91 131.25 4.04 o -1 8 4 135.42 148.51 4.49 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