#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:00:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181132 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221109.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_2221109_Fobs loop_ _publ_author_name 'Safari, Nasser' 'Amani, Vahid' 'Notash, Behrouz' 'Ng, Seik Weng' _publ_section_title ; 9-Oxo-4,5-diazafluoren-4-ium tetrachloridoaurate(III)--4,5-diazafluoren-9-one (1/1) ; _journal_coeditor_code HY2184 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m344 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.285 _cell_angle_beta 78.410 _cell_angle_gamma 88.375 _cell_length_a 7.1035 _cell_length_b 12.6513 _cell_length_c 13.2366 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hy2184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.95 _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' 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 1 0 0 3623.93 3802.27 54.77 o 2 0 0 101728.66 90757.12 1036.46 o 3 0 0 13178.42 12614.12 145.96 o 4 0 0 6756.05 7067.91 85.46 o 5 0 0 10639.10 10297.52 138.83 o 6 0 0 945.69 948.30 21.69 o 7 0 0 3361.20 3469.69 55.93 o 8 0 0 4525.19 4704.77 74.03 o 9 0 0 196.58 271.35 29.73 o -9 1 0 1496.24 1695.56 65.43 o -8 1 0 3369.95 3722.79 104.49 o -7 1 0 777.81 836.16 21.67 o -6 1 0 13285.13 13391.54 173.52 o -5 1 0 335.33 295.68 9.36 o -4 1 0 12148.65 11939.90 134.10 o -3 1 0 7827.95 7139.48 80.93 o -2 1 0 4122.95 4278.24 68.76 o -1 1 0 20816.65 20013.38 262.83 o 0 1 0 1892.46 2160.84 56.85 o 1 1 0 19550.14 19566.25 316.94 o 2 1 0 76179.53 70910.94 1368.52 o 3 1 0 2289.86 2337.95 43.37 o 4 1 0 32686.37 31140.61 1846.41 o 5 1 0 627.73 601.53 19.32 o 6 1 0 10264.94 10389.07 201.27 o 7 1 0 2441.64 2516.42 55.52 o 8 1 0 856.44 900.16 25.70 o 9 1 0 1766.61 1956.89 71.59 o -9 2 0 2035.42 2324.49 78.24 o -8 2 0 4.65 7.36 16.43 o -7 2 0 4801.48 4806.30 70.57 o -6 2 0 1001.82 1049.05 24.24 o -5 2 0 5839.56 5735.06 71.67 o -4 2 0 11942.51 11818.72 149.66 o -3 2 0 2282.97 2320.04 38.94 o -2 2 0 11390.65 10705.09 165.97 o -1 2 0 822.59 890.82 17.57 o 0 2 0 7752.25 8956.64 168.63 o 1 2 0 8929.13 9178.87 123.42 o 2 2 0 2578.42 2595.79 49.09 o 3 2 0 10856.82 10695.60 146.06 o 4 2 0 2843.13 3132.12 56.62 o 5 2 0 4255.76 4326.53 95.02 o 6 2 0 4309.76 4393.89 83.32 o 7 2 0 320.05 363.82 20.18 o 8 2 0 4076.30 4276.58 87.60 o -8 3 0 2636.49 2744.87 121.15 o -7 3 0 766.38 781.55 25.76 o -6 3 0 1940.62 1929.15 33.08 o -5 3 0 4162.97 4084.14 71.17 o -4 3 0 1054.85 1122.33 19.82 o -3 3 0 8414.31 8172.58 130.52 o -2 3 0 3409.52 3452.05 58.35 o -1 3 0 8822.76 8789.39 115.63 o 0 3 0 13165.48 15311.59 196.85 o 1 3 0 1202.42 1295.24 21.92 o 2 3 0 27588.44 27990.50 372.75 o 3 3 0 1587.54 1509.04 26.04 o 4 3 0 12305.34 12657.97 173.79 o 5 3 0 4795.92 4713.45 99.81 o 6 3 0 679.46 649.53 23.61 o 7 3 0 4621.82 4659.87 91.54 o 8 3 0 126.30 142.81 23.78 o -8 4 0 716.89 722.89 27.98 o -7 4 0 1469.78 1383.71 63.94 o -6 4 0 5304.95 5170.28 92.14 o -5 4 0 112.86 113.60 7.10 o -4 4 0 10092.20 9718.69 124.81 o -3 4 0 1865.13 1926.06 37.81 o -2 4 0 11064.68 10832.66 170.45 o -1 4 0 14543.56 14643.84 294.99 o 0 4 0 1250.26 1373.57 21.71 o 1 4 0 26432.03 27176.29 426.49 o 2 4 0 466.06 443.55 10.81 o 3 4 0 12421.16 12325.26 168.60 o 4 4 0 10283.83 9999.91 139.81 o 5 4 0 358.56 374.20 13.29 o 6 4 0 9247.05 9169.01 160.21 o 7 4 0 856.35 841.31 31.24 o 8 4 0 2483.36 2603.66 63.21 o -8 5 0 994.59 1216.80 53.44 o -7 5 0 4606.72 4563.44 108.08 o -6 5 0 9.83 14.08 8.29 o -5 5 0 11904.68 11490.02 186.10 o -4 5 0 5369.67 5368.52 72.34 o -3 5 0 12394.39 12447.83 197.37 o -2 5 0 28536.88 27559.48 355.90 o -1 5 0 1814.33 1944.63 25.62 o 0 5 0 39987.59 45412.32 583.57 o 1 5 0 7756.14 7975.07 130.59 o 2 5 0 13349.01 13170.03 179.14 o 3 5 0 24111.95 24147.34 324.19 o 4 5 0 1980.30 2057.82 35.84 o 5 5 0 17936.67 17575.06 288.32 o 6 5 0 1230.33 1215.03 51.36 o 7 5 0 3115.19 3161.37 70.59 o 8 5 0 3263.57 3394.49 77.52 o -8 6 0 2518.57 2580.90 59.82 o -7 6 0 100.87 124.20 13.96 o -6 6 0 4962.02 4902.68 90.68 o -5 6 0 2921.01 2856.20 57.39 o -4 6 0 5508.01 5202.72 91.58 o -3 6 0 14501.68 14060.37 223.11 o -2 6 0 658.17 633.64 16.39 o -1 6 0 24408.35 23750.30 387.55 o 0 6 0 7018.87 8203.64 145.33 o 1 6 0 15712.95 16049.03 256.27 o 2 6 0 25561.06 25735.82 354.06 o 3 6 0 1205.71 1322.60 25.30 o 4 6 0 16361.80 16346.86 268.32 o 5 6 0 1350.24 1371.80 37.11 o 6 6 0 6087.97 6037.20 114.59 o 7 6 0 5242.36 5182.93 104.06 o 8 6 0 363.43 359.61 27.60 o -8 7 0 6.21 21.49 12.56 o -7 7 0 4717.65 4723.22 102.53 o -6 7 0 1763.19 1766.43 43.11 o -5 7 0 3935.23 3934.26 75.51 o -4 7 0 5053.69 4947.97 89.29 o -3 7 0 126.76 144.09 11.16 o -2 7 0 6854.43 6620.79 114.79 o -1 7 0 1058.10 946.70 21.25 o 0 7 0 4248.06 4807.24 91.39 o 1 7 0 4924.79 4708.04 68.24 o 2 7 0 243.18 246.05 10.18 o 3 7 0 7685.89 7761.38 111.42 o 4 7 0 1887.32 1876.75 44.13 o 5 7 0 3757.68 3758.49 76.75 o 6 7 0 3653.03 3552.76 76.14 o 7 7 0 701.03 735.02 31.13 o -7 8 0 289.94 316.25 19.95 o -6 8 0 1082.12 1022.21 32.84 o -5 8 0 2627.17 2722.49 58.49 o -4 8 0 39.48 54.59 10.00 o -3 8 0 5480.03 5421.79 97.27 o -2 8 0 1979.63 2052.54 34.44 o -1 8 0 2042.70 1965.98 40.59 o 0 8 0 4855.75 5499.58 144.27 o 1 8 0 313.20 329.33 27.82 o 2 8 0 5097.42 4922.15 74.13 o 3 8 0 290.66 289.80 15.22 o 4 8 0 3290.83 3166.63 65.67 o 5 8 0 2078.80 2006.63 49.65 o 6 8 0 359.30 375.80 24.34 o 7 8 0 2035.01 2071.63 77.13 o -7 9 0 131.68 171.96 17.59 o -6 9 0 1809.60 1823.02 47.15 o -5 9 0 87.04 94.35 12.90 o -4 9 0 3878.30 3677.40 73.58 o -3 9 0 2123.77 2234.61 50.51 o -2 9 0 3118.79 3083.90 63.02 o -1 9 0 6752.03 6801.15 95.23 o 0 9 0 346.79 443.36 28.25 o 1 9 0 4108.01 4057.21 61.96 o 2 9 0 2124.90 1981.79 36.31 o 3 9 0 1467.28 1476.47 47.53 o 4 9 0 5552.30 5443.79 102.82 o 5 9 0 57.92 55.94 13.38 o 6 9 0 5717.25 5630.47 161.77 o 7 9 0 332.03 338.10 24.40 o -7 10 0 1618.45 1635.73 55.55 o -6 10 0 86.84 112.15 15.29 o -5 10 0 2879.04 2685.74 61.32 o -4 10 0 2547.90 2455.39 56.47 o -3 10 0 1995.22 1915.71 68.56 o -2 10 0 8992.41 8481.93 214.65 o -1 10 0 0.94 -1.28 11.48 o 0 10 0 11557.63 13988.93 477.24 o 1 10 0 4180.61 4094.22 63.57 o 2 10 0 6095.58 5783.42 86.59 o 3 10 0 6917.87 6545.64 118.29 o 4 10 0 2.07 16.81 10.34 o 5 10 0 4752.97 4669.33 94.83 o 6 10 0 1720.61 1664.39 48.65 o -6 11 0 3491.93 3639.47 79.95 o -5 11 0 780.84 785.42 31.68 o -4 11 0 3733.63 3491.86 74.15 o -3 11 0 4330.92 4018.29 81.76 o -2 11 0 101.00 106.80 20.38 o -1 11 0 7589.12 7044.23 185.35 o 0 11 0 4162.18 5075.33 130.94 o 1 11 0 4353.22 4261.56 70.17 o 2 11 0 7644.71 7517.02 109.88 o 3 11 0 93.76 90.21 12.44 o 4 11 0 7140.99 6693.05 124.50 o 5 11 0 992.41 964.56 35.41 o 6 11 0 1525.46 1487.92 47.28 o -6 12 0 970.32 1041.42 38.33 o -5 12 0 378.80 391.27 23.90 o -4 12 0 2997.03 2959.41 127.81 o -3 12 0 181.92 148.42 23.05 o -2 12 0 7519.97 6868.50 185.52 o -1 12 0 2135.47 1958.55 73.35 o 0 12 0 2166.70 2646.85 90.15 o 1 12 0 3810.41 3736.29 61.51 o 2 12 0 77.19 89.30 10.53 o 3 12 0 2720.50 2611.43 49.57 o 4 12 0 455.24 432.03 30.39 o 5 12 0 708.16 683.43 30.43 o -5 13 0 1344.90 1305.75 43.58 o -4 13 0 22.58 31.89 19.85 o -3 13 0 1454.91 1387.47 62.75 o -2 13 0 160.17 143.95 23.65 o -1 13 0 320.04 337.43 32.32 o 0 13 0 2732.09 3041.82 101.90 o 1 13 0 94.39 72.82 20.34 o 2 13 0 2062.57 1878.01 39.39 o 3 13 0 958.96 939.87 27.63 o 4 13 0 1157.79 1090.82 31.24 o -4 14 0 374.10 347.71 36.36 o -3 14 0 122.68 103.90 23.40 o -2 14 0 253.10 268.61 32.40 o -1 14 0 1109.26 1060.34 56.77 o 0 14 0 10.70 25.75 19.20 o 1 14 0 1700.82 1739.71 75.24 o 2 14 0 798.19 836.31 50.57 o 3 14 0 911.95 915.05 28.31 o -3 15 0 374.31 349.41 35.91 o -2 15 0 1084.63 1003.26 57.87 o -1 15 0 23.75 14.88 19.25 o 0 15 0 1961.46 2277.58 89.61 o 1 15 0 1680.94 1732.07 76.05 o 2 15 0 703.80 665.33 49.03 o -1 -15 1 5146.08 5265.63 162.08 o 0 -15 1 963.06 1206.95 63.32 o 1 -15 1 2089.56 1918.33 82.31 o 2 -15 1 3629.13 3344.92 117.41 o -3 -14 1 26.38 27.57 10.98 o -2 -14 1 3155.83 2983.72 106.12 o -1 -14 1 1169.49 1154.78 59.72 o 0 -14 1 1409.45 1602.62 71.34 o 1 -14 1 3096.74 3081.54 107.00 o 2 -14 1 258.62 230.93 30.65 o 3 -14 1 2887.82 2530.12 94.51 o 4 -14 1 646.60 642.35 47.73 o -4 -13 1 4.07 12.90 13.99 o -3 -13 1 1607.99 1616.29 38.01 o -2 -13 1 946.10 838.21 25.58 o -1 -13 1 612.64 639.17 43.13 o 0 -13 1 1975.60 2435.60 88.73 o 1 -13 1 11.88 6.85 15.55 o 2 -13 1 2344.70 2131.18 81.16 o 3 -13 1 520.89 449.32 38.41 o 4 -13 1 1861.12 1816.94 75.89 o 5 -13 1 990.59 1017.34 57.72 o -5 -12 1 3.09 45.84 28.41 o -4 -12 1 3192.25 3097.83 70.22 o -3 -12 1 1091.05 1072.15 29.42 o -2 -12 1 2039.06 1972.66 40.28 o -1 -12 1 4053.38 3983.39 65.64 o 0 -12 1 12.38 44.17 18.46 o 1 -12 1 5373.27 5073.59 146.94 o 2 -12 1 776.36 725.48 44.30 o 3 -12 1 1565.45 1482.60 63.97 o 4 -12 1 2005.41 1884.93 75.02 o 5 -12 1 15.83 18.72 13.23 o -5 -11 1 3718.27 3542.65 78.92 o -4 -11 1 3272.75 3126.94 69.35 o -3 -11 1 2401.60 2330.35 54.38 o -2 -11 1 8837.09 8398.52 121.90 o -1 -11 1 23.77 28.43 12.58 o 0 -11 1 11999.73 13911.28 341.30 o 1 -11 1 2651.47 2571.15 87.62 o 2 -11 1 3244.55 2921.58 95.27 o 3 -11 1 8904.24 8455.05 219.83 o 4 -11 1 86.43 83.22 14.29 o 5 -11 1 6247.14 6030.29 178.67 o 6 -11 1 687.96 700.42 31.30 o -6 -10 1 6523.51 6450.52 127.12 o -5 -10 1 3490.25 3518.06 77.49 o -4 -10 1 2762.95 2551.62 59.20 o -3 -10 1 9625.07 9233.44 161.14 o -2 -10 1 150.40 125.68 12.79 o -1 -10 1 8193.49 7942.08 113.53 o 0 -10 1 6731.42 8120.13 287.93 o 1 -10 1 2366.09 2437.07 52.03 o 2 -10 1 16445.34 15263.34 364.84 o 3 -10 1 5.40 18.91 10.27 o 4 -10 1 9857.16 9414.37 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64.28 o 7 -6 1 2052.47 2171.26 50.93 o 8 -6 1 3811.30 4130.30 83.81 o -8 -5 1 4609.13 4688.32 99.02 o -7 -5 1 991.20 1004.82 34.69 o -6 -5 1 5500.67 5273.63 101.59 o -5 -5 1 7530.89 7772.30 303.90 o -4 -5 1 3965.42 4133.78 107.46 o -3 -5 1 23309.54 23106.61 311.15 o -2 -5 1 956.22 1032.87 19.86 o -1 -5 1 36909.13 37578.77 589.28 o 0 -5 1 21924.15 24815.71 319.15 o 1 -5 1 9988.07 10215.63 135.32 o 2 -5 1 20965.78 19310.93 251.07 o 3 -5 1 911.89 898.71 37.47 o 4 -5 1 11485.20 10958.69 176.43 o 5 -5 1 8931.79 8856.78 146.64 o 6 -5 1 1835.51 1780.56 41.28 o 7 -5 1 7995.80 7965.12 137.41 o 8 -5 1 0.56 -5.35 10.83 o -8 -4 1 98.26 114.74 16.97 o -7 -4 1 5897.64 5790.18 111.54 o -6 -4 1 6021.98 5945.54 110.63 o -5 -4 1 1763.93 1815.84 43.56 o -4 -4 1 15234.07 15420.52 210.83 o -3 -4 1 2273.98 2475.70 51.99 o -2 -4 1 31387.71 32014.87 427.50 o -1 -4 1 26803.27 27462.90 431.32 o 0 -4 1 13227.77 15374.41 243.63 o 1 -4 1 50548.84 46634.17 913.67 o 2 -4 1 141.66 125.06 9.58 o 3 -4 1 23053.20 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