#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016497.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_2016497_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'Young, David J.' 'White, Jonathan M.' _publ_section_title ; The 1:1 proton-transfer compounds of 4-(phenyldiazenyl)aniline (aniline yellow) with 3-nitrophthalic, 4-nitrophthalic and 5-nitroisophthalic acids ; _journal_coeditor_code GZ3114 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o123 _journal_page_last o127 _journal_volume 64 _journal_year 2008 _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 100.371 _cell_angle_gamma 90.000 _cell_length_a 12.9499 _cell_length_b 7.5571 _cell_length_c 19.3640 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gz3114IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs122 in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 347.59 _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 3 -5 0 268.97 326.40 30.79 o 5 -5 0 280.14 289.99 35.26 o 7 -5 0 804.27 779.26 58.89 o 9 -5 0 143.08 111.91 35.39 o 11 -5 0 677.62 597.35 72.18 o 0 -4 0 470.26 568.86 27.98 o 2 -4 0 1362.68 1343.27 58.25 o 4 -4 0 3105.88 3161.76 119.83 o 6 -4 0 509.49 487.87 45.99 o 8 -4 0 492.92 452.87 52.12 o 10 -4 0 233.09 175.40 40.24 o 12 -4 0 944.56 954.91 89.55 o 1 -3 0 3645.13 3579.48 80.80 o 3 -3 0 580.96 529.26 33.98 o 5 -3 0 187.58 176.93 27.08 o 7 -3 0 1369.29 1325.89 75.63 o 9 -3 0 31.45 40.88 24.78 o 11 -3 0 198.60 272.23 49.69 o 13 -3 0 173.48 180.89 45.35 o 0 -2 0 2681.27 2744.40 87.38 o 2 -2 0 2593.50 2326.16 84.70 o 4 -2 0 139.59 132.86 21.21 o 6 -2 0 962.79 901.64 56.08 o 8 -2 0 10.45 10.09 17.88 o 10 -2 0 182.25 180.12 37.05 o 12 -2 0 21.83 7.66 21.33 o 14 -2 0 473.03 485.57 71.16 o 1 -1 0 651.82 638.36 26.19 o 3 -1 0 35074.26 36380.25 1062.35 o 5 -1 0 989.85 984.93 52.89 o 7 -1 0 200.27 223.18 32.83 o 9 -1 0 61.50 104.50 25.29 o 11 -1 0 42.52 33.21 21.97 o 13 -1 0 299.75 364.85 56.98 o 15 -1 0 26.47 35.26 32.06 o 2 0 0 397.91 436.39 21.72 o 4 0 0 2211.72 2041.15 78.18 o 6 0 0 33.60 21.84 11.11 o 8 0 0 52.39 47.52 16.61 o 10 0 0 42.41 15.84 19.67 o 12 0 0 44.39 50.97 25.81 o 14 0 0 232.97 230.97 47.78 o 1 1 0 654.44 660.63 13.12 o 3 1 0 35083.85 36546.77 638.11 o 5 1 0 990.14 1079.72 50.46 o 7 1 0 200.15 270.44 30.53 o 9 1 0 61.62 49.57 19.67 o 11 1 0 42.55 34.24 19.42 o 13 1 0 299.59 306.72 47.91 o 15 1 0 26.34 13.03 21.59 o 0 2 0 2681.07 2855.03 99.64 o 2 2 0 2595.45 2468.76 37.47 o 4 2 0 139.55 144.50 10.05 o 6 2 0 962.84 977.71 45.09 o 8 2 0 10.48 35.00 12.77 o 10 2 0 182.05 151.64 30.40 o 12 2 0 21.77 4.60 18.01 o 14 2 0 473.38 554.68 63.87 o 1 3 0 3641.24 3587.68 75.41 o 3 3 0 579.97 559.38 18.07 o 5 3 0 188.21 192.21 23.69 o 7 3 0 1369.66 1357.09 48.35 o 9 3 0 31.53 33.15 10.40 o 11 3 0 198.94 228.46 33.92 o 13 3 0 172.61 145.43 24.55 o 0 4 0 471.02 571.42 35.90 o 2 4 0 1362.48 1353.96 24.96 o 4 4 0 3105.19 3116.33 59.53 o 6 4 0 510.11 475.11 19.41 o 8 4 0 492.77 448.99 33.82 o 10 4 0 232.70 236.74 22.44 o 1 5 0 364.66 374.44 19.51 o 3 5 0 269.73 262.42 17.92 o 5 5 0 280.35 306.39 28.93 o 7 5 0 805.43 771.87 91.85 o 9 5 0 143.12 188.06 27.60 o 11 5 0 676.69 750.55 53.42 o 0 6 0 301.88 288.64 26.30 o 2 6 0 226.42 224.21 18.69 o 4 6 0 429.02 441.19 34.47 o 6 6 0 391.63 369.75 34.29 o 8 6 0 257.46 305.23 33.25 o 10 6 0 302.13 348.48 38.79 o 1 7 0 107.24 101.69 17.71 o 3 7 0 61.40 52.24 15.71 o 5 7 0 255.75 257.35 30.69 o 7 7 0 329.10 360.70 45.80 o 9 7 0 13.31 32.43 17.59 o 0 8 0 160.21 165.56 37.81 o 2 8 0 32.60 56.59 18.51 o 4 8 0 202.81 208.20 29.15 o 6 8 0 82.71 94.12 22.25 o 10 -6 1 19.55 26.57 28.87 o -11 -5 1 802.54 749.50 79.20 o -9 -5 1 9.43 0.00 20.31 o -7 -5 1 852.57 719.09 57.36 o -5 -5 1 1064.27 1002.95 58.00 o -3 -5 1 357.34 341.98 29.64 o 1 -5 1 2576.54 2581.78 95.30 o 3 -5 1 565.35 526.70 37.81 o 5 -5 1 321.08 339.04 38.07 o 7 -5 1 912.50 925.79 65.53 o 9 -5 1 2178.64 2172.09 119.32 o 11 -5 1 245.16 305.19 55.70 o -12 -4 1 308.05 241.70 49.31 o -10 -4 1 135.19 87.00 30.28 o -8 -4 1 186.37 202.48 36.92 o -6 -4 1 976.73 773.00 55.06 o -4 -4 1 894.04 918.25 51.61 o -2 -4 1 18.01 38.57 11.75 o 0 -4 1 947.62 903.71 28.23 o 2 -4 1 345.72 386.95 28.36 o 4 -4 1 464.57 466.79 39.86 o 6 -4 1 464.76 460.02 46.37 o 8 -4 1 493.03 435.75 52.25 o 10 -4 1 239.51 225.09 46.37 o 12 -4 1 213.00 215.89 50.72 o -13 -3 1 184.25 204.01 46.24 o -11 -3 1 71.71 56.21 28.49 o -9 -3 1 77.40 64.64 25.04 o -7 -3 1 130.90 151.76 31.94 o -5 -3 1 404.41 421.31 37.30 o -3 -3 1 126.94 113.70 17.88 o -1 -3 1 3565.35 3530.74 79.66 o 1 -3 1 5923.36 6037.23 189.32 o 3 -3 1 2100.31 1817.34 78.44 o 5 -3 1 6.89 0.00 13.41 o 7 -3 1 45.16 65.79 22.10 o 9 -3 1 617.72 646.40 62.21 o 11 -3 1 70.64 115.10 32.83 o 13 -3 1 588.28 695.46 79.33 o -14 -2 1 326.37 473.94 68.86 o -12 -2 1 593.91 701.97 74.22 o -10 -2 1 149.92 209.76 39.86 o -8 -2 1 343.52 471.77 49.31 o -6 -2 1 445.37 481.86 41.77 o -4 -2 1 168.78 160.96 22.36 o -2 -2 1 2209.72 2189.32 54.38 o 0 -2 1 3547.08 3566.33 114.21 o 2 -2 1 2025.30 2017.14 74.73 o 4 -2 1 98.85 120.34 21.21 o 6 -2 1 2603.31 2490.06 108.84 o 8 -2 1 71.18 106.67 27.85 o 10 -2 1 1697.32 1685.38 97.73 o 12 -2 1 126.35 177.82 42.16 o 14 -2 1 89.63 108.07 37.81 o -15 -1 1 7.12 61.83 32.96 o -13 -1 1 337.00 298.80 51.74 o -11 -1 1 22.67 24.53 22.74 o -9 -1 1 286.19 281.81 41.01 o -7 -1 1 776.60 848.12 54.29 o -5 -1 1 1499.05 1378.40 66.68 o -3 -1 1 26813.24 28250.13 821.03 o -1 -1 1 1450.80 1398.89 33.27 o 1 -1 1 883.60 781.43 32.32 o 3 -1 1 7409.00 7513.23 235.57 o 5 -1 1 2597.19 2310.19 95.81 o 7 -1 1 102.57 61.70 21.46 o 9 -1 1 207.43 278.23 41.65 o 11 -1 1 607.63 596.84 62.98 o 13 -1 1 1127.96 1130.95 87.38 o -14 0 1 24.03 9.96 23.76 o -12 0 1 667.39 632.48 64.38 o -10 0 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o -2 2 1 2207.17 2238.99 48.46 o 0 2 1 3548.38 3645.05 88.14 o 2 2 1 2026.25 2003.65 36.38 o 4 2 1 98.47 104.38 8.11 o 6 2 1 2602.13 2651.64 73.30 o 8 2 1 70.90 87.12 18.27 o 10 2 1 1698.57 1624.82 86.87 o 12 2 1 126.50 151.76 32.32 o 14 2 1 89.89 123.12 23.50 o -13 3 1 183.77 141.54 31.30 o -11 3 1 71.53 128.51 28.87 o -9 3 1 77.39 73.83 16.07 o -7 3 1 131.17 139.62 14.28 o -5 3 1 405.02 418.03 15.69 o -3 3 1 127.20 129.88 6.96 o -1 3 1 3566.87 3495.11 74.27 o 1 3 1 5915.94 6009.18 118.83 o 3 3 1 2101.78 1989.65 38.28 o 5 3 1 6.81 8.15 5.09 o 7 3 1 45.45 47.46 9.08 o 9 3 1 617.05 556.82 35.25 o 11 3 1 70.56 51.97 14.93 o 13 3 1 587.84 581.14 44.43 o -12 4 1 307.32 347.60 54.29 o -10 4 1 135.45 154.48 18.63 o -8 4 1 186.05 155.00 23.26 o -6 4 1 976.29 977.52 27.50 o -4 4 1 893.55 961.33 25.21 o -2 4 1 18.02 27.54 6.80 o 0 4 1 947.29 894.31 28.40 o 2 4 1 345.98 317.78 11.37 o 4 4 1 462.86 484.60 16.55 o 6 4 1 464.96 480.65 22.43 o 8 4 1 493.83 465.16 38.47 o 10 4 1 238.97 236.13 31.36 o 12 4 1 212.81 244.76 44.20 o -11 5 1 804.32 879.06 97.66 o -9 5 1 9.41 19.38 13.58 o -7 5 1 851.75 948.95 45.38 o -5 5 1 1063.98 998.06 35.48 o -3 5 1 357.22 411.00 37.57 o -1 5 1 683.76 668.57 26.04 o 1 5 1 2573.37 2552.69 63.42 o 3 5 1 564.94 569.96 25.19 o 5 5 1 321.88 265.33 72.24 o 7 5 1 914.91 910.13 52.57 o 9 5 1 2179.49 2310.17 85.54 o 11 5 1 244.59 318.20 41.39 o -10 6 1 1089.12 1159.89 59.93 o -8 6 1 242.08 258.43 31.13 o -6 6 1 32.09 66.65 16.76 o -4 6 1 328.58 391.30 32.72 o -2 6 1 603.90 577.72 29.01 o 0 6 1 84.96 93.58 11.27 o 2 6 1 27.26 21.32 12.26 o 4 6 1 55.90 75.45 16.65 o 6 6 1 1621.32 1509.86 80.16 o 8 6 1 86.10 125.71 23.21 o 10 6 1 19.40 19.42 28.10 o -9 7 1 131.99 183.44 29.62 o -7 7 1 27.95 17.15 18.14 o -5 7 1 164.39 126.51 31.62 o -3 7 1 249.56 214.93 26.55 o -1 7 1 92.34 105.68 18.25 o 1 7 1 509.29 506.34 41.33 o 3 7 1 415.82 369.11 34.69 o 5 7 1 454.89 440.10 38.98 o 7 7 1 29.87 45.92 17.02 o 9 7 1 82.36 90.45 22.48 o -6 8 1 133.59 104.18 23.12 o -4 8 1 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109.74 o -3 -1 2 9866.56 10355.87 317.07 o -1 -1 2 26591.82 26313.22 429.25 o 1 -1 2 533.82 532.45 27.21 o 3 -1 2 339.76 422.84 29.00 o 5 -1 2 662.06 677.06 42.67 o 7 -1 2 771.94 681.28 49.44 o 9 -1 2 362.40 378.77 47.01 o 11 -1 2 332.67 427.57 55.06 o 13 -1 2 54.08 44.97 31.04 o -14 0 2 189.85 181.15 40.50 o -12 0 2 69.90 37.69 26.44 o -10 0 2 53.29 37.30 20.95 o -8 0 2 2665.32 2844.94 119.32 o -6 0 2 693.95 671.31 41.90 o -4 0 2 120816.14 127747.58 3673.51 o -2 0 2 3146.91 3107.21 92.49 o 0 0 2 0.00 0.05 1.75 o 2 0 2 945.01 769.81 40.75 o 4 0 2 146.57 163.26 21.21 o 6 0 2 72.22 107.44 21.72 o 8 0 2 28.99 22.23 15.46 o 10 0 2 245.13 225.86 39.73 o 12 0 2 190.70 156.75 36.02 o 14 0 2 50.97 80.48 35.00 o -15 1 2 117.94 187.02 41.90 o -13 1 2 24.00 58.25 24.27 o -11 1 2 5.75 11.75 16.48 o -9 1 2 205.12 187.15 32.70 o -7 1 2 12961.72 14297.65 438.30 o -5 1 2 2831.75 2948.22 63.27 o -3 1 2 9876.20 10526.69 159.25 o -1 1 2 26589.46 26252.87 576.74 o 1 1 2 533.07 589.28 16.29 o 3 1 2 340.06 359.62 17.70 o 5 1 2 662.07 571.03 36.28 o 7 1 2 770.65 830.87 49.18 o 9 1 2 362.98 377.62 43.43 o 11 1 2 332.69 319.88 45.61 o 13 1 2 53.96 59.02 25.81 o -14 2 2 60.85 86.23 29.25 o -12 2 2 305.59 266.86 42.28 o -10 2 2 648.67 727.91 53.65 o -8 2 2 157.34 173.86 27.47 o -6 2 2 3971.58 3992.35 88.08 o -4 2 2 574.47 604.86 16.34 o -2 2 2 8440.91 7976.72 185.61 o 0 2 2 3380.23 3326.49 67.42 o 2 2 2 3139.62 3047.40 52.38 o 4 2 2 967.84 962.23 27.60 o 6 2 2 389.33 391.76 19.61 o 8 2 2 202.39 248.37 23.11 o 10 2 2 473.24 504.07 35.27 o 12 2 2 201.61 189.33 26.67 o 14 2 2 111.16 146.17 27.72 o -13 3 2 146.39 135.80 31.55 o -11 3 2 1136.85 935.37 66.68 o -9 3 2 215.91 218.84 24.17 o -7 3 2 387.07 410.16 21.88 o -5 3 2 924.89 938.11 30.91 o -3 3 2 3774.45 3786.28 81.19 o -1 3 2 945.43 1063.54 50.33 o 1 3 2 3927.14 4085.55 84.02 o 3 3 2 934.26 997.26 22.90 o 5 3 2 225.12 228.38 12.64 o 7 3 2 1951.70 1759.83 77.84 o 9 3 2 308.26 308.53 23.26 o 11 3 2 203.04 203.98 26.05 o 13 3 2 456.10 456.57 40.54 o -12 4 2 311.47 327.14 34.01 o -10 4 2 145.24 206.54 21.97 o -8 4 2 413.37 399.57 21.15 o -6 4 2 226.36 246.71 15.82 o -4 4 2 818.95 763.72 19.10 o -2 4 2 554.05 532.00 21.46 o 0 4 2 3967.37 4187.51 89.82 o 2 4 2 162.07 160.71 12.01 o 4 4 2 256.36 252.78 12.12 o 6 4 2 476.09 429.84 44.93 o 8 4 2 858.30 862.21 48.80 o 10 4 2 49.76 43.23 18.58 o 12 4 2 990.73 1104.25 82.01 o -11 5 2 458.81 447.17 62.02 o -9 5 2 141.85 116.76 21.27 o -7 5 2 10.45 15.71 10.66 o -5 5 2 402.40 386.25 23.25 o -3 5 2 60.15 73.10 11.14 o -1 5 2 222.07 205.16 16.31 o 1 5 2 1182.74 1162.37 38.36 o 3 5 2 16.76 27.21 10.21 o 5 5 2 95.55 108.15 17.97 o 7 5 2 1183.84 1153.12 84.25 o 9 5 2 3464.97 3381.52 186.19 o 11 5 2 143.15 200.64 76.97 o -10 6 2 90.94 122.98 34.75 o -8 6 2 169.85 160.98 25.15 o -6 6 2 220.79 196.72 25.96 o -4 6 2 158.61 176.31 17.85 o -2 6 2 791.91 708.35 29.31 o 0 6 2 27.13 32.69 13.81 o 2 6 2 496.31 493.53 70.39 o 4 6 2 466.86 502.30 37.48 o 6 6 2 1250.44 1236.67 61.06 o 8 6 2 178.07 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