#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:31:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181173 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225269.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_2225269_Fobs loop_ _publ_author_name 'Amani, Vahid' 'Safari, Nasser' 'Khavasi, Hamid Reza' _publ_section_title ; 3-Phenylpyridinium tetrachloridoaurate(III) ; _journal_coeditor_code HB5341 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m345 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.106 _cell_angle_beta 107.125 _cell_angle_gamma 97.216 _cell_length_a 7.7629 _cell_length_b 8.5901 _cell_length_c 11.0530 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7294 _cod_data_source_file hb5341Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH444 AFARI/SBU/16.11.88' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.87 _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 16892.58 15379.24 290.84 o 2 0 0 1.87 22.78 6.86 o 3 0 0 8697.22 8906.26 235.93 o 4 0 0 9092.71 8780.02 91.86 o 5 0 0 828.05 774.37 17.23 o 6 0 0 106.68 116.91 4.93 o 7 0 0 1613.47 1535.63 242.67 o 8 0 0 1475.02 1471.67 58.77 o 9 0 0 601.89 637.65 26.05 o 10 0 0 46.43 49.14 5.46 o -10 1 0 96.54 102.31 4.71 o -9 1 0 223.84 225.79 4.60 o -8 1 0 744.60 748.73 16.87 o -7 1 0 3395.17 3571.84 87.97 o -6 1 0 431.49 445.77 9.29 o -5 1 0 257.52 270.19 8.72 o -4 1 0 16685.85 16257.04 2063.60 o -2 1 0 3404.90 3417.77 80.57 o -1 1 0 677.27 774.59 24.78 o 0 1 0 17931.02 15789.82 273.02 o 2 1 0 156.31 241.08 55.66 o 3 1 0 841.27 843.02 130.90 o 4 1 0 6637.72 5747.97 1096.69 o 5 1 0 3819.67 3183.49 460.32 o 6 1 0 2492.25 2359.12 35.99 o 7 1 0 391.71 428.43 14.52 o 8 1 0 1382.47 1412.99 53.62 o 9 1 0 760.59 784.28 31.17 o -10 2 0 473.87 503.54 45.98 o -9 2 0 18.15 23.77 6.44 o -8 2 0 536.02 571.14 19.28 o -7 2 0 5399.02 5438.80 34.81 o -6 2 0 4015.78 4140.66 104.92 o -5 2 0 30.03 38.21 4.79 o -4 2 0 9250.30 9200.51 149.11 o -2 2 0 3583.79 3828.78 130.93 o -1 2 0 36.79 42.42 6.41 o 0 2 0 5224.52 4733.52 18.31 o 1 2 0 5938.06 5421.33 56.24 o 2 2 0 1769.49 1750.74 15.46 o 3 2 0 85.14 89.21 10.11 o 4 2 0 4333.14 4147.73 176.83 o 5 2 0 4240.22 4138.97 29.83 o 6 2 0 3484.83 3326.78 60.26 o 7 2 0 275.17 299.35 14.78 o 8 2 0 371.39 385.06 21.92 o 9 2 0 455.41 451.98 20.53 o -10 3 0 1064.68 961.59 245.79 o -9 3 0 204.43 193.15 12.40 o -8 3 0 107.36 119.90 5.24 o -7 3 0 5420.14 5577.08 80.93 o -6 3 0 7078.82 7210.78 121.01 o -5 3 0 773.80 776.92 19.93 o -4 3 0 212.74 208.18 6.28 o -3 3 0 7595.42 7766.46 302.39 o -2 3 0 4024.03 4135.75 56.05 o -1 3 0 863.91 820.52 8.19 o 0 3 0 1297.45 1229.05 10.44 o 1 3 0 9849.98 9036.60 152.06 o 2 3 0 14228.70 14269.09 291.20 o 3 3 0 7681.95 7478.79 249.36 o 4 3 0 443.23 463.31 11.66 o 5 3 0 1996.80 1940.02 52.54 o 6 3 0 2266.24 2296.44 57.50 o 7 3 0 958.28 911.16 32.60 o 8 3 0 13.30 20.37 4.50 o 9 3 0 169.81 161.89 5.54 o -9 4 0 747.07 738.72 9.95 o -8 4 0 1.69 1.52 5.48 o -7 4 0 1467.13 1611.32 41.73 o -6 4 0 3462.02 3711.87 57.52 o -5 4 0 867.97 944.98 35.84 o -4 4 0 104.58 100.56 7.09 o -3 4 0 3295.75 3291.42 11.65 o -2 4 0 4528.07 4436.44 16.52 o -1 4 0 9447.19 8828.79 120.57 o 0 4 0 1373.41 1323.70 9.67 o 1 4 0 4747.54 4554.56 112.66 o 2 4 0 5656.44 5667.98 107.51 o 3 4 0 7212.16 7414.26 184.30 o 4 4 0 588.27 565.70 35.09 o 5 4 0 306.12 306.57 18.27 o 6 4 0 751.72 809.28 14.28 o 7 4 0 1420.98 1411.49 59.30 o 8 4 0 136.83 134.78 4.89 o -9 5 0 793.12 801.84 20.26 o -8 5 0 166.77 162.13 6.05 o -7 5 0 268.78 265.78 15.81 o -6 5 0 2229.59 2405.34 39.31 o -5 5 0 1830.40 2042.50 37.49 o -4 5 0 1905.36 2021.33 48.55 o -3 5 0 243.86 275.70 5.59 o -2 5 0 6497.91 6336.12 92.40 o -1 5 0 7020.44 6495.10 100.80 o 0 5 0 7146.99 6527.51 66.89 o 1 5 0 90.40 93.02 4.65 o 2 5 0 828.52 830.78 16.30 o 3 5 0 3731.96 3783.13 233.06 o 4 5 0 1393.00 1381.77 41.54 o 5 5 0 0.33 7.42 6.32 o 6 5 0 820.72 816.90 7.47 o 7 5 0 1900.18 1912.50 31.63 o 8 5 0 458.92 462.36 23.24 o -9 6 0 525.46 545.12 7.21 o -8 6 0 471.14 454.32 25.12 o -7 6 0 242.31 278.42 15.06 o -6 6 0 1013.37 1066.42 11.96 o -5 6 0 2391.05 2552.49 35.09 o -4 6 0 6505.87 6698.98 134.35 o -3 6 0 593.06 650.39 11.94 o -2 6 0 1511.57 1545.56 49.44 o -1 6 0 4081.11 4155.15 83.74 o 0 6 0 4609.34 4514.28 70.84 o 1 6 0 433.85 419.99 5.93 o 2 6 0 263.69 252.79 5.02 o 3 6 0 1805.03 1816.89 115.18 o 4 6 0 3560.65 3519.17 48.68 o 5 6 0 215.34 226.92 13.62 o 6 6 0 185.39 201.48 6.14 o 7 6 0 1300.69 1295.50 19.59 o -9 7 0 404.68 375.62 14.65 o -8 7 0 752.71 732.91 21.65 o -7 7 0 1083.83 1136.85 36.70 o -6 7 0 32.40 46.15 5.05 o -5 7 0 1196.84 1211.13 36.88 o -4 7 0 2128.34 2148.30 53.08 o -3 7 0 2775.85 2773.78 76.33 o -2 7 0 1.38 24.12 11.08 o -1 7 0 690.84 663.91 13.93 o 0 7 0 4212.42 4077.91 67.18 o 1 7 0 1911.17 1908.20 26.54 o 2 7 0 0.28 5.03 3.43 o 3 7 0 2260.01 2309.79 160.46 o 4 7 0 3644.57 3641.67 124.40 o 5 7 0 813.36 786.56 62.36 o 6 7 0 1.59 11.63 6.13 o 7 7 0 278.89 276.54 10.78 o -8 8 0 566.27 565.55 17.60 o -7 8 0 1370.22 1396.57 57.99 o -6 8 0 163.22 174.46 5.07 o -5 8 0 312.02 310.72 5.83 o -4 8 0 1636.48 1666.50 33.99 o -3 8 0 2278.88 2319.32 18.91 o -2 8 0 326.07 337.33 9.00 o -1 8 0 173.73 170.71 5.31 o 0 8 0 3717.98 3823.22 66.67 o 1 8 0 3378.79 3426.80 49.29 o 2 8 0 354.44 367.40 16.87 o 3 8 0 173.93 204.08 12.16 o 4 8 0 1294.28 1254.99 9.64 o 5 8 0 481.78 442.82 8.61 o 6 8 0 46.67 55.15 6.09 o -7 9 0 756.16 811.27 9.60 o -6 9 0 699.81 672.85 7.80 o -5 9 0 7.20 9.66 7.75 o -4 9 0 476.68 500.49 7.52 o -3 9 0 2812.12 2822.54 145.34 o -2 9 0 1435.60 1527.93 18.47 o -1 9 0 6.03 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258.14 271.05 11.53 o 0 1 14 51.91 52.68 7.64 o -6 2 14 131.53 120.07 24.45 o -5 2 14 271.95 279.72 24.31 o -4 2 14 251.76 262.58 11.08 o -3 2 14 4.25 16.86 10.12 o -2 2 14 163.36 163.70 7.91 o -1 2 14 350.63 329.10 8.79 o -5 3 14 240.23 214.13 17.27 o -4 3 14 337.48 337.81 8.59 o -3 3 14 53.25 51.32 10.44 o -2 3 14 6.58 18.38 10.12 o -3 -2 15 20.91 31.07 10.27 o -2 -2 15 27.05 3.52 10.39 o -4 -1 15 221.18 197.41 8.65 o -3 -1 15 124.54 152.81 11.03 o -2 -1 15 0.05 16.22 7.16 o -4 0 15 165.02 164.28 8.44 o -3 0 15 164.17 154.24 8.28 o