#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225746.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_2225746_Fobs loop_ _publ_author_name 'Aritake, Yoshikazu' 'Watanabe, Yoshimasa' 'Akitsu, Takashiro' _publ_section_title ; 4-Phenyldiazenyl-2-[(R)-(1-phenylethyl)iminomethyl]phenol ; _journal_coeditor_code ZQ2030 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o749 _journal_volume 66 _journal_year 2010 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.396 _cell_angle_gamma 90.000 _cell_length_a 22.4296 _cell_length_b 5.9566 _cell_length_c 13.4670 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7949 _[local]_cod_data_source_file zq2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Az1pH_A in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 2104.28 2079.68 44.01 o 4 0 0 164.86 143.93 4.27 o 6 0 0 2168.47 2026.19 44.01 o 8 0 0 122.65 110.96 4.57 o 10 0 0 5911.53 6162.85 130.97 o 12 0 0 1731.33 1709.75 39.65 o 14 0 0 521.41 582.02 16.60 o 16 0 0 179.20 210.05 14.91 o 18 0 0 264.84 282.92 12.66 o 20 0 0 402.79 397.22 14.32 o 22 0 0 176.21 181.24 18.00 o 1 1 0 4828.04 4801.77 71.24 o 3 1 0 6517.86 6311.72 93.66 o 5 1 0 1313.61 1305.25 18.28 o 7 1 0 2825.14 2896.18 44.15 o 9 1 0 650.31 666.86 11.87 o 11 1 0 458.70 530.84 14.25 o 13 1 0 723.30 761.17 14.20 o 15 1 0 135.97 151.06 4.97 o 17 1 0 266.61 242.67 6.86 o 19 1 0 163.37 163.92 9.05 o 21 1 0 30.44 29.21 4.96 o 23 1 0 7.57 3.69 3.36 o 25 1 0 20.58 19.31 8.72 o 0 2 0 11212.06 10923.50 228.16 o 2 2 0 1793.78 1770.80 24.69 o 4 2 0 378.34 416.10 7.76 o 6 2 0 656.33 633.22 11.16 o 8 2 0 727.31 824.41 12.54 o 10 2 0 46.44 41.31 1.90 o 12 2 0 14.32 8.79 1.64 o 14 2 0 88.48 82.76 6.17 o 16 2 0 224.50 236.55 10.64 o 18 2 0 78.19 79.19 6.86 o 20 2 0 21.30 19.81 4.45 o 22 2 0 110.76 107.70 8.65 o 24 2 0 263.92 260.26 14.91 o 26 2 0 90.73 92.18 9.14 o 1 3 0 2826.95 2978.10 41.28 o 3 3 0 893.61 927.58 14.13 o 5 3 0 274.33 314.21 6.74 o 7 3 0 295.70 294.37 6.51 o 9 3 0 220.48 239.96 10.95 o 11 3 0 66.96 75.36 4.34 o 13 3 0 532.47 557.55 18.29 o 15 3 0 787.85 806.84 24.45 o 17 3 0 111.06 119.85 8.45 o 19 3 0 0.82 0.24 2.68 o 21 3 0 39.16 35.19 5.96 o 23 3 0 15.97 11.95 4.57 o 0 4 0 731.59 816.90 17.64 o 2 4 0 177.49 185.79 4.58 o 4 4 0 230.67 240.59 7.77 o 6 4 0 143.69 130.37 5.68 o 8 4 0 544.90 532.14 14.51 o 10 4 0 231.50 235.43 9.02 o 12 4 0 2443.12 2425.46 52.57 o 14 4 0 214.45 188.40 10.34 o 16 4 0 124.82 157.91 14.77 o 18 4 0 170.88 177.08 13.22 o 20 4 0 9.78 3.20 4.92 o 22 4 0 33.78 35.43 9.70 o 1 5 0 10.48 5.70 6.33 o 3 5 0 309.23 314.10 8.80 o 5 5 0 85.84 85.23 6.70 o 7 5 0 60.86 49.11 6.80 o 9 5 0 46.39 53.02 4.53 o 11 5 0 57.55 60.96 5.00 o 13 5 0 434.76 462.10 14.00 o 15 5 0 105.02 96.99 8.52 o 17 5 0 40.21 41.21 7.17 o 19 5 0 16.17 21.30 5.67 o 0 6 0 261.86 314.19 21.66 o 2 6 0 35.63 41.62 6.53 o 4 6 0 123.60 118.39 9.49 o 6 6 0 64.41 64.22 7.49 o 8 6 0 40.77 38.18 4.52 o 10 6 0 53.99 74.58 5.77 o 12 6 0 49.03 53.51 5.32 o 14 6 0 244.09 273.91 15.83 o 16 6 0 210.85 239.41 14.01 o 1 7 0 243.61 252.44 15.11 o 3 7 0 41.01 33.21 6.95 o 5 7 0 11.84 14.06 7.74 o 7 7 0 23.43 30.10 6.24 o 9 7 0 64.21 100.77 9.86 o -24 0 1 0.13 4.78 4.78 o -22 0 1 202.88 192.40 9.75 o -20 0 1 511.17 523.35 17.00 o -18 0 1 881.78 923.18 25.05 o -16 0 1 229.07 243.27 9.45 o -14 0 1 17.92 19.28 4.78 o -12 0 1 4.75 8.29 1.88 o -10 0 1 378.51 342.04 10.03 o -8 0 1 1701.49 1595.30 35.58 o -6 0 1 17.23 15.41 1.48 o -4 0 1 182.50 164.27 6.47 o 0 0 1 13.78 16.88 1.13 o 2 0 1 2389.59 2143.88 66.94 o 4 0 1 22325.62 15033.35 378.18 o 6 0 1 1551.32 1514.08 33.68 o 8 0 1 149.55 151.63 9.70 o 10 0 1 293.51 263.13 8.64 o 12 0 1 10.81 11.48 2.28 o 14 0 1 1300.83 1340.31 32.90 o 16 0 1 296.77 296.42 11.14 o 18 0 1 0.85 0.63 3.52 o 20 0 1 5.12 0.76 2.56 o 22 0 1 43.79 37.61 11.39 o -27 1 1 50.51 52.60 10.41 o -25 1 1 84.51 96.08 8.35 o -23 1 1 29.29 31.39 8.16 o -21 1 1 318.51 319.01 13.32 o -19 1 1 56.64 54.48 4.29 o -17 1 1 81.80 79.09 4.20 o -15 1 1 114.26 121.75 4.36 o -13 1 1 822.68 862.23 15.58 o -11 1 1 3254.13 3411.36 52.59 o -9 1 1 15.03 18.35 1.68 o -7 1 1 148.46 157.32 4.02 o -5 1 1 1804.90 1794.72 27.77 o -3 1 1 8270.02 8310.14 140.80 o -1 1 1 4808.01 4809.24 71.35 o 1 1 1 881.50 855.00 19.27 o 3 1 1 4928.04 4921.46 74.15 o 5 1 1 7957.88 8023.60 119.02 o 7 1 1 151.71 154.85 3.74 o 9 1 1 167.03 169.69 4.38 o 11 1 1 1133.59 1220.11 20.77 o 13 1 1 29.47 30.14 2.29 o 15 1 1 310.64 314.03 7.88 o 17 1 1 336.79 320.55 8.44 o 19 1 1 223.50 214.29 15.47 o 21 1 1 21.83 17.47 4.18 o 23 1 1 27.80 26.68 8.72 o 25 1 1 35.50 30.36 5.64 o -26 2 1 211.88 215.61 12.92 o -24 2 1 391.41 409.75 17.40 o -22 2 1 23.86 21.90 4.96 o -20 2 1 320.63 310.39 13.42 o -18 2 1 85.07 83.10 6.86 o -16 2 1 123.44 107.65 11.39 o -14 2 1 842.06 888.67 19.11 o -12 2 1 728.77 812.17 17.21 o -10 2 1 691.93 696.30 12.29 o -8 2 1 1745.29 1886.28 29.98 o -6 2 1 597.34 676.68 11.91 o -4 2 1 332.26 343.92 13.44 o -2 2 1 282.53 308.65 6.59 o 0 2 1 838.50 847.10 14.09 o 2 2 1 3166.43 3220.89 48.91 o 4 2 1 575.99 594.16 12.77 o 6 2 1 1184.42 1260.30 20.77 o 8 2 1 271.72 297.28 5.88 o 10 2 1 76.53 93.38 3.10 o 12 2 1 20.81 24.23 3.68 o 14 2 1 561.37 541.37 17.58 o 16 2 1 24.38 21.59 8.86 o 18 2 1 390.96 386.94 16.88 o 20 2 1 26.69 19.07 6.33 o 22 2 1 11.51 3.43 6.75 o 24 2 1 36.31 28.61 8.30 o -25 3 1 5.52 2.83 4.27 o -23 3 1 13.42 4.18 3.92 o -21 3 1 22.43 21.20 4.96 o -19 3 1 36.53 41.46 17.44 o -17 3 1 151.42 145.50 17.72 o -15 3 1 323.56 337.89 21.52 o -13 3 1 1237.28 1243.84 33.08 o -11 3 1 938.69 890.28 19.78 o -9 3 1 403.91 430.27 9.00 o -7 3 1 51.45 64.86 4.38 o -5 3 1 1126.59 1123.61 22.77 o -3 3 1 120.10 141.27 3.44 o -1 3 1 27.49 29.70 1.82 o 1 3 1 1486.26 1652.85 22.01 o 3 3 1 1438.29 1430.46 23.32 o 5 3 1 530.38 531.89 9.98 o 7 3 1 71.28 83.44 4.20 o 9 3 1 720.15 709.55 16.24 o 11 3 1 586.69 560.09 17.99 o 13 3 1 693.69 708.63 25.32 o 15 3 1 847.28 817.90 24.96 o 17 3 1 157.80 138.85 9.56 o 19 3 1 15.35 10.63 3.92 o 21 3 1 115.74 126.04 9.75 o 23 3 1 106.83 116.13 10.03 o -22 4 1 31.71 33.25 6.36 o -20 4 1 30.40 30.33 5.84 o -18 4 1 2.18 3.16 6.05 o -16 4 1 19.56 18.46 4.27 o -14 4 1 44.39 50.35 5.96 o -12 4 1 470.32 495.72 13.69 o -10 4 1 1550.61 1541.51 31.76 o -8 4 1 267.61 244.31 8.32 o -6 4 1 719.45 721.96 16.82 o -4 4 1 679.28 704.08 13.45 o -2 4 1 17.47 14.06 1.57 o 0 4 1 1178.89 1208.75 17.28 o 2 4 1 110.64 103.42 3.60 o 4 4 1 164.12 180.67 6.65 o 6 4 1 11.65 10.35 2.26 o 8 4 1 70.70 74.88 4.62 o 10 4 1 284.33 267.07 8.96 o 12 4 1 248.86 271.57 9.31 o 14 4 1 629.15 608.86 29.68 o 16 4 1 260.93 262.36 12.93 o 18 4 1 59.99 52.79 8.30 o 20 4 1 61.11 75.21 8.35 o 22 4 1 22.85 23.67 6.13 o -19 5 1 91.14 100.61 9.54 o -17 5 1 2.43 3.55 3.84 o -15 5 1 437.35 449.06 14.04 o -13 5 1 184.12 180.28 10.94 o -11 5 1 24.30 17.93 4.99 o -9 5 1 291.53 295.42 10.63 o -7 5 1 279.96 254.81 9.02 o -5 5 1 50.60 50.98 5.98 o -3 5 1 137.84 140.95 5.63 o -1 5 1 117.92 115.23 8.35 o 1 5 1 16.75 16.55 3.92 o 3 5 1 289.25 272.76 10.21 o 5 5 1 80.33 84.88 5.24 o 7 5 1 57.75 67.51 5.57 o 9 5 1 32.78 36.53 3.94 o 11 5 1 103.27 97.86 6.04 o 13 5 1 79.18 79.18 11.83 o 15 5 1 281.74 289.03 14.12 o 17 5 1 54.68 58.79 7.75 o 19 5 1 38.81 36.24 6.56 o -16 6 1 14.99 18.66 5.27 o -14 6 1 462.73 477.17 17.20 o -12 6 1 782.07 835.07 21.58 o -10 6 1 203.50 220.11 10.58 o -8 6 1 5.11 3.35 2.63 o -6 6 1 109.24 108.86 12.10 o -4 6 1 121.22 113.45 9.21 o -2 6 1 100.86 105.61 9.25 o 0 6 1 260.62 232.82 12.82 o 2 6 1 118.23 123.67 9.72 o 4 6 1 21.12 28.80 5.68 o 6 6 1 80.25 71.49 7.10 o 8 6 1 2.09 4.22 2.60 o 10 6 1 7.24 7.27 2.98 o 12 6 1 4.43 0.71 3.02 o 14 6 1 133.29 159.76 11.24 o -9 7 1 13.68 16.26 5.61 o -7 7 1 71.15 80.00 9.37 o -5 7 1 8.14 10.83 5.17 o -3 7 1 6.30 3.75 4.39 o -1 7 1 39.97 45.00 7.76 o 1 7 1 21.38 32.08 15.61 o 3 7 1 84.89 75.73 9.25 o 5 7 1 118.31 109.08 10.21 o 7 7 1 49.01 53.54 9.70 o 9 7 1 3.45 2.72 4.52 o -24 0 2 103.09 100.98 10.69 o -22 0 2 0.33 -0.93 2.95 o -20 0 2 46.63 48.33 4.97 o -18 0 2 398.78 417.45 13.92 o -16 0 2 267.54 264.75 9.84 o -14 0 2 72.02 86.71 6.05 o -12 0 2 2.63 12.41 2.08 o -10 0 2 53.66 64.80 3.68 o -8 0 2 23.41 16.60 2.53 o -6 0 2 121.78 96.48 5.06 o -4 0 2 1497.56 1651.68 49.51 o -2 0 2 144.45 131.08 5.34 o 0 0 2 59.52 66.77 2.48 o 2 0 2 15768.29 9373.64 195.55 o 4 0 2 47053.50 27462.91 717.97 o 6 0 2 172.26 177.40 6.04 o 8 0 2 4.34 5.29 1.97 o 10 0 2 2736.29 2815.04 62.30 o 12 0 2 2.86 1.71 1.48 o 14 0 2 3075.34 3230.34 72.44 o 16 0 2 281.97 283.48 11.03 o 18 0 2 399.79 403.79 14.41 o 20 0 2 0.12 -1.34 2.81 o 22 0 2 51.81 49.79 8.44 o -27 1 2 35.13 33.75 8.44 o -25 1 2 44.50 42.23 6.04 o -23 1 2 34.50 34.96 5.57 o -21 1 2 43.76 43.75 4.25 o -19 1 2 169.63 164.68 6.79 o -17 1 2 151.49 155.16 5.24 o -15 1 2 283.91 275.86 7.39 o -13 1 2 9.16 9.64 1.42 o -11 1 2 1135.37 1167.84 19.62 o -9 1 2 4651.97 4830.63 83.32 o -7 1 2 683.85 603.19 14.50 o -5 1 2 5924.38 5998.99 102.18 o -3 1 2 7730.57 7722.46 114.28 o -1 1 2 4158.08 4073.07 60.80 o 1 1 2 30544.83 18855.10 353.79 o 3 1 2 15942.28 13639.44 894.04 o 5 1 2 2133.00 2198.22 33.91 o 7 1 2 274.01 281.24 5.95 o 9 1 2 167.48 181.42 4.72 o 11 1 2 1142.49 1158.09 19.96 o 13 1 2 284.64 296.97 7.34 o 15 1 2 117.63 110.30 4.43 o 17 1 2 879.11 837.61 19.53 o 19 1 2 8.90 4.89 3.38 o 21 1 2 0.49 4.11 3.16 o 23 1 2 9.33 5.63 3.84 o 25 1 2 38.27 24.19 8.44 o -26 2 2 71.61 64.36 9.56 o -24 2 2 104.66 100.27 8.55 o -22 2 2 123.98 122.47 8.94 o -20 2 2 292.95 300.97 15.05 o -18 2 2 53.22 58.36 6.47 o -16 2 2 142.51 153.50 8.27 o -14 2 2 24.19 33.52 5.65 o -12 2 2 1674.59 1768.17 33.51 o -10 2 2 2975.94 3122.92 48.17 o -8 2 2 39.60 46.47 2.23 o -6 2 2 184.78 194.69 5.29 o -4 2 2 148.90 144.97 5.07 o -2 2 2 1103.68 1130.72 20.68 o 0 2 2 2481.51 2550.88 39.18 o 2 2 2 866.21 911.13 15.01 o 4 2 2 388.20 427.97 9.88 o 6 2 2 1485.75 1652.06 26.83 o 8 2 2 336.66 335.47 10.31 o 10 2 2 54.38 70.37 3.62 o 12 2 2 4.12 2.22 1.53 o 14 2 2 0.29 -1.13 1.79 o 16 2 2 707.68 709.02 22.25 o 18 2 2 184.86 182.21 10.04 o 20 2 2 67.44 71.25 7.06 o 22 2 2 36.42 22.17 4.97 o 24 2 2 23.32 27.43 5.64 o -25 3 2 119.78 127.00 15.75 o -23 3 2 93.05 99.50 9.05 o -21 3 2 48.00 40.10 8.02 o -19 3 2 35.23 31.34 5.13 o -17 3 2 45.19 36.92 6.47 o -15 3 2 94.56 82.04 6.75 o -13 3 2 52.58 56.21 5.36 o -11 3 2 429.16 440.45 9.49 o -9 3 2 238.61 224.23 5.79 o -7 3 2 196.14 188.80 5.06 o -5 3 2 554.79 609.73 9.99 o -3 3 2 331.83 368.76 7.51 o -1 3 2 283.69 302.88 6.60 o 1 3 2 3835.62 4110.50 56.57 o 3 3 2 1043.93 1168.14 19.45 o 5 3 2 1246.04 1344.65 26.73 o 7 3 2 375.84 374.18 9.97 o 9 3 2 324.87 287.61 8.59 o 11 3 2 106.65 107.87 7.26 o 13 3 2 1281.70 1208.50 42.05 o 15 3 2 251.82 261.64 24.05 o 17 3 2 147.60 186.64 10.64 o 19 3 2 174.82 148.95 10.14 o 21 3 2 0.03 -1.51 3.66 o 23 3 2 63.87 60.12 15.33 o -22 4 2 60.56 78.34 14.49 o -20 4 2 44.50 45.96 6.66 o -18 4 2 28.09 16.06 4.92 o -16 4 2 25.14 12.85 3.92 o -14 4 2 111.34 122.72 6.33 o -12 4 2 319.20 307.71 9.92 o -10 4 2 896.71 878.47 20.28 o -8 4 2 1543.69 1467.71 30.08 o -6 4 2 233.27 242.85 7.98 o -4 4 2 33.34 32.70 2.48 o -2 4 2 162.27 152.61 4.16 o 0 4 2 51.30 53.20 2.37 o 2 4 2 495.37 522.69 9.95 o 4 4 2 754.73 751.57 17.27 o 6 4 2 11.04 9.44 2.10 o 8 4 2 55.00 54.93 4.03 o 10 4 2 133.38 128.42 6.08 o 12 4 2 274.64 281.61 9.48 o 14 4 2 182.56 201.46 11.25 o 16 4 2 157.01 158.72 10.34 o 18 4 2 59.16 50.88 6.93 o 20 4 2 49.99 50.19 7.35 o -19 5 2 15.49 17.72 5.37 o -17 5 2 211.94 236.10 13.78 o -15 5 2 171.55 192.94 8.82 o -13 5 2 377.83 395.56 12.60 o -11 5 2 621.06 609.66 16.43 o -9 5 2 812.00 857.58 20.56 o -7 5 2 150.22 150.58 13.37 o -5 5 2 494.23 513.19 13.75 o -3 5 2 105.07 108.19 6.06 o -1 5 2 148.35 147.63 7.17 o 1 5 2 81.81 83.15 5.50 o 3 5 2 33.30 29.08 3.07 o 5 5 2 122.43 144.28 6.60 o 7 5 2 24.72 20.56 3.18 o 9 5 2 75.31 75.43 5.15 o 11 5 2 97.69 96.37 5.83 o 13 5 2 56.27 46.22 13.92 o 15 5 2 276.68 299.94 14.62 o 17 5 2 2.79 1.44 4.08 o -16 6 2 33.43 32.47 4.86 o -14 6 2 6.16 3.98 2.87 o -12 6 2 139.00 133.13 7.62 o -10 6 2 132.90 147.52 7.67 o -8 6 2 141.81 145.61 9.45 o -6 6 2 44.61 46.69 9.00 o -4 6 2 3.34 0.34 5.63 o -2 6 2 8.79 6.43 4.07 o 0 6 2 171.51 132.09 10.03 o 2 6 2 713.19 705.98 40.79 o 4 6 2 78.01 87.67 7.14 o 6 6 2 26.81 19.25 3.88 o 8 6 2 3.73 3.06 2.61 o 10 6 2 13.07 8.49 4.07 o 12 6 2 124.56 135.54 10.23 o 14 6 2 53.11 57.34 7.84 o -9 7 2 27.59 26.12 6.35 o -7 7 2 43.54 38.87 7.22 o -5 7 2 2.39 1.71 4.32 o -3 7 2 90.19 118.16 18.14 o -1 7 2 13.43 17.92 9.42 o 1 7 2 47.18 48.92 7.95 o 3 7 2 48.71 35.40 6.96 o 5 7 2 19.01 25.75 7.03 o 7 7 2 12.71 7.03 7.31 o -26 0 3 90.50 111.11 12.10 o -24 0 3 5.86 14.91 5.63 o -22 0 3 225.68 223.26 10.34 o -20 0 3 313.89 348.71 12.92 o -18 0 3 5.38 2.89 2.16 o -16 0 3 12.36 12.83 2.81 o -14 0 3 561.96 547.57 15.60 o -12 0 3 50.62 56.81 5.91 o -10 0 3 96.60 82.98 5.63 o -8 0 3 0.81 2.53 1.69 o -6 0 3 972.92 969.57 30.94 o -4 0 3 15276.72 14703.36 423.33 o -2 0 3 10886.26 10530.83 219.60 o 0 0 3 5741.54 5828.37 122.52 o 2 0 3 5765.62 5576.44 117.45 o 4 0 3 738.12 819.76 19.46 o 6 0 3 356.50 355.66 10.12 o 8 0 3 683.82 743.32 18.87 o 10 0 3 70.24 66.18 7.17 o 12 0 3 270.61 347.93 11.60 o 14 0 3 0.02 -1.48 1.48 o 16 0 3 83.20 81.29 5.97 o 18 0 3 912.75 914.63 25.93 o 20 0 3 0.12 -0.56 3.66 o -27 1 3 4.23 6.19 5.34 o -25 1 3 65.27 63.41 6.95 o -23 1 3 1213.86 1227.95 27.30 o -21 1 3 729.80 753.04 33.76 o -19 1 3 229.88 224.20 7.93 o -17 1 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