#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219349.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_2219349_Fobs loop_ _publ_author_name 'Y\?ild\?ir\?im, Sema \"Ozt\"urk' 'Akkurt, Mehmet' 'Safari, Nasser' 'Amani, Vahid' 'McKee, Vickie' 'Abedi, Anita' 'Khavasi, Hamid Reza' _publ_section_title ; Dichlorido(4,4'-di-tert-butyl-2,2'-bipyridine-\k^2^N,N')gold(III) tetrachloridoaurate(III) acetonitrile solvate ; _journal_coeditor_code HB2776 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1189 _journal_page_last m1190 _journal_volume 64 _journal_year 2008 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.151 _cell_angle_gamma 90.000 _cell_length_a 6.7880 _cell_length_b 14.2270 _cell_length_c 14.1330 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7228 _[local]_cod_data_source_file hb2776Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 499.62 _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+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 807.21 532.17 55.95 o 2 0 0 238431.72 244540.69 6037.05 o 3 0 0 16407.53 15552.70 490.44 o 4 0 0 41157.23 42369.79 1186.03 o 5 0 0 15332.35 14822.14 545.53 o 6 0 0 3251.96 3586.82 283.09 o 7 0 0 7882.35 8238.90 437.10 o 8 0 0 7.81 122.08 138.30 o 9 0 0 2719.04 2406.95 316.64 o 1 1 0 1603.45 1438.15 40.56 o 2 1 0 5590.00 5919.16 127.31 o 3 1 0 1579.65 1809.86 98.17 o 4 1 0 6510.59 6498.10 206.91 o 5 1 0 3471.73 3360.69 177.01 o 6 1 0 2426.34 2494.68 172.71 o 7 1 0 3502.31 3433.09 219.05 o 8 1 0 420.03 360.66 148.36 o 9 1 0 2115.08 1835.96 232.51 o 0 2 0 77136.59 74709.23 5330.73 o 1 2 0 7219.73 6823.00 121.16 o 2 2 0 66231.66 71179.66 1030.00 o 3 2 0 12461.59 12407.04 218.48 o 4 2 0 21295.33 21617.81 481.19 o 5 2 0 12510.29 11749.16 377.24 o 6 2 0 5625.25 6095.17 247.79 o 7 2 0 5963.48 6592.42 323.19 o 8 2 0 584.24 590.91 131.25 o 9 2 0 1787.56 2009.86 280.39 o 1 3 0 155.94 151.54 32.40 o 2 3 0 3536.21 3604.05 87.95 o 3 3 0 65.33 73.94 26.10 o 4 3 0 2646.59 2787.22 87.98 o 5 3 0 2227.78 2192.79 147.81 o 6 3 0 676.41 739.34 149.44 o 7 3 0 2868.79 2815.03 199.55 o 8 3 0 30.10 48.10 96.80 o 9 3 0 1991.60 2214.91 224.22 o 0 4 0 90025.45 92669.79 3137.37 o 1 4 0 871.80 916.03 54.88 o 2 4 0 37985.76 38547.47 640.67 o 3 4 0 7612.90 7726.18 163.13 o 4 4 0 14451.98 15040.13 290.90 o 5 4 0 6228.91 6050.16 221.61 o 6 4 0 3479.57 3583.18 201.61 o 7 4 0 3315.31 3240.59 216.06 o 8 4 0 436.21 299.61 118.04 o 9 4 0 1370.09 1469.39 229.39 o 1 5 0 5030.62 5020.52 147.60 o 2 5 0 6066.07 6172.02 137.58 o 3 5 0 379.42 421.22 65.18 o 4 5 0 7092.73 7405.59 201.49 o 5 5 0 1375.51 1393.45 127.57 o 6 5 0 2705.93 2845.18 190.30 o 7 5 0 3109.21 3348.75 223.17 o 8 5 0 413.40 392.25 188.56 o 9 5 0 2209.37 1918.61 214.72 o 0 6 0 62132.91 60076.73 1358.30 o 1 6 0 4543.24 4705.11 173.64 o 2 6 0 49522.52 50521.61 771.35 o 3 6 0 13998.22 13739.33 262.80 o 4 6 0 17046.39 17451.75 325.34 o 5 6 0 14000.64 13630.83 373.86 o 6 6 0 4142.00 4203.34 223.02 o 7 6 0 6994.69 7322.39 316.10 o 8 6 0 351.15 330.55 126.46 o 1 7 0 5351.65 5165.60 138.35 o 2 7 0 2450.78 2579.57 166.52 o 3 7 0 509.10 542.22 64.17 o 4 7 0 2794.53 2924.57 116.94 o 5 7 0 1199.78 1152.79 120.21 o 6 7 0 1075.69 1228.79 225.59 o 7 7 0 2755.38 2807.24 210.27 o 8 7 0 104.36 117.34 112.08 o 0 8 0 81318.16 84842.98 2241.67 o 1 8 0 1198.26 1270.02 107.52 o 2 8 0 41849.38 40882.34 657.53 o 3 8 0 9317.43 9548.36 215.81 o 4 8 0 11961.21 11949.89 289.19 o 5 8 0 9100.10 9048.80 296.37 o 6 8 0 1637.08 1998.12 168.48 o 7 8 0 4928.63 4833.97 267.80 o 8 8 0 63.96 42.34 114.46 o 1 9 0 1450.03 1320.13 160.53 o 2 9 0 168.47 248.59 54.07 o 3 9 0 1723.24 1901.67 103.82 o 4 9 0 280.28 249.30 58.60 o 5 9 0 1821.17 2061.65 160.40 o 6 9 0 84.63 161.23 92.92 o 7 9 0 1527.58 1532.44 177.53 o 8 9 0 10.18 -88.38 115.71 o 0 10 0 37575.46 37124.84 883.72 o 1 10 0 1055.15 1407.37 100.02 o 2 10 0 28222.95 28543.20 508.13 o 3 10 0 4130.09 4189.31 243.51 o 4 10 0 9732.17 9459.17 302.14 o 5 10 0 5091.32 5248.36 244.88 o 6 10 0 2330.09 2463.07 195.19 o 7 10 0 3005.38 3001.60 232.93 o 8 10 0 235.12 150.64 133.78 o 1 11 0 20.67 31.40 46.50 o 2 11 0 1759.22 1885.17 114.87 o 3 11 0 180.68 253.67 67.64 o 4 11 0 1887.45 1939.57 121.99 o 5 11 0 1053.15 1100.90 137.26 o 6 11 0 630.43 708.89 135.54 o 7 11 0 1439.90 1645.31 269.51 o 0 12 0 30990.87 32926.08 913.39 o 1 12 0 830.50 921.58 122.96 o 2 12 0 19440.54 18816.08 535.53 o 3 12 0 5642.57 5901.81 197.66 o 4 12 0 7910.41 8101.82 236.81 o 5 12 0 5297.91 5684.71 328.47 o 6 12 0 1767.83 1697.32 220.27 o 7 12 0 2574.91 2397.57 365.65 o 1 13 0 2457.40 2403.16 133.51 o 2 13 0 1137.29 1077.17 152.10 o 3 13 0 231.10 139.21 67.36 o 4 13 0 2078.66 2168.12 214.49 o 5 13 0 436.50 450.06 221.23 o 6 13 0 1072.67 792.19 292.77 o 0 14 0 9947.26 10670.03 480.62 o 1 14 0 435.62 378.44 88.90 o 2 14 0 8065.27 8788.72 340.48 o 3 14 0 1860.37 1700.25 177.64 o 4 14 0 3220.61 3306.28 316.69 o 5 14 0 2618.24 2384.06 364.27 o 6 14 0 920.70 1119.52 311.22 o 1 15 0 70.41 39.85 98.42 o 2 15 0 469.46 333.64 137.30 o 3 15 0 13.94 109.75 113.20 o 4 15 0 477.10 562.46 138.40 o 5 15 0 454.25 598.11 376.96 o 6 15 0 183.47 140.73 344.29 o 0 16 0 9022.06 9170.14 658.42 o 1 16 0 131.92 63.99 118.70 o 2 16 0 5806.30 6227.35 399.64 o 3 16 0 1063.51 706.55 175.90 o 4 16 0 2388.81 2557.81 321.67 o 1 17 0 1.66 123.71 134.45 o 2 17 0 52.10 10.88 115.34 o 3 17 0 114.00 105.45 142.13 o 4 17 0 151.79 -5.32 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87.73 o -1 1 1 976.01 985.23 32.03 o 0 1 1 13046.72 11892.41 585.08 o 1 1 1 6389.94 6366.64 129.06 o 2 1 1 9455.60 10002.55 174.88 o 3 1 1 13278.52 13243.01 234.44 o 4 1 1 1494.46 1692.07 114.16 o 5 1 1 9199.94 8903.97 277.80 o 6 1 1 7.13 79.79 69.87 o 7 1 1 4976.92 5259.25 263.96 o 8 1 1 726.07 758.68 140.44 o 9 1 1 2276.65 2547.45 238.08 o -9 2 1 2591.95 2363.10 228.26 o -8 2 1 3581.72 3422.39 311.83 o -7 2 1 4023.43 3853.41 227.47 o -6 2 1 15766.69 16233.96 435.92 o -5 2 1 3150.25 3056.28 167.22 o -4 2 1 41512.30 41498.95 827.41 o -3 2 1 494.42 465.44 48.59 o -2 2 1 73702.35 76557.02 1204.55 o -1 2 1 34725.33 33593.04 494.73 o 0 2 1 57510.98 55177.39 1873.38 o 1 2 1 45650.74 44750.92 651.44 o 2 2 1 12067.05 12470.46 212.73 o 3 2 1 30864.33 31037.66 486.12 o 4 2 1 3686.88 3921.68 135.60 o 5 2 1 8278.35 7399.95 247.17 o 6 2 1 1.60 -22.93 68.79 o 7 2 1 2711.86 2643.29 197.84 o 8 2 1 136.88 125.14 104.23 o 9 2 1 521.00 515.03 150.85 o -9 3 1 452.73 374.44 134.22 o -8 3 1 631.32 537.07 127.45 o -7 3 1 86.53 163.32 86.19 o -6 3 1 910.67 859.69 122.60 o -5 3 1 159.93 195.71 83.34 o -4 3 1 92.75 124.60 31.38 o -3 3 1 311.31 345.88 36.36 o -2 3 1 2275.69 2331.28 70.89 o -1 3 1 296.74 417.11 37.28 o 0 3 1 4327.45 4472.22 118.38 o 1 3 1 1245.46 1164.89 46.31 o 2 3 1 1135.57 1232.39 53.58 o 3 3 1 8926.33 9024.95 188.44 o 4 3 1 30.31 29.96 30.93 o 5 3 1 8184.60 7945.49 260.32 o 6 3 1 409.74 329.95 91.15 o 7 3 1 4607.74 4943.29 307.96 o 8 3 1 817.13 900.49 152.42 o 9 3 1 1830.06 2046.01 252.93 o -9 4 1 1633.22 1532.03 194.56 o -8 4 1 3587.10 3611.25 247.41 o -7 4 1 2236.42 2177.15 184.86 o -6 4 1 11423.30 11122.86 345.36 o -5 4 1 551.39 450.17 85.96 o -4 4 1 29862.47 30399.09 639.49 o -3 4 1 372.28 378.47 41.15 o -2 4 1 37311.91 37285.63 570.51 o -1 4 1 5569.30 5602.11 117.37 o 0 4 1 16701.21 16919.37 388.42 o 1 4 1 12269.48 11915.18 208.10 o 2 4 1 17394.50 17260.09 321.21 o 3 4 1 6954.55 6771.30 149.40 o 4 4 1 4207.60 4220.02 120.50 o 5 4 1 6131.31 5750.07 223.90 o 6 4 1 762.08 586.26 105.22 o 7 4 1 2382.40 2354.27 252.10 o 8 4 1 24.03 37.20 105.15 o 9 4 1 633.28 797.06 186.56 o -9 5 1 407.53 277.03 138.78 o -8 5 1 1387.01 1320.10 170.10 o -7 5 1 7.71 19.36 82.81 o -6 5 1 2028.82 2007.67 164.60 o -5 5 1 1434.27 1358.29 125.20 o -4 5 1 143.11 107.93 39.43 o -3 5 1 5188.77 5019.80 138.09 o -2 5 1 4140.49 4280.45 109.15 o -1 5 1 3359.99 3466.22 94.61 o 0 5 1 18762.66 18864.44 325.47 o 1 5 1 517.09 563.56 52.73 o 2 5 1 11354.98 11346.35 212.93 o 3 5 1 11339.75 11525.35 225.19 o 4 5 1 2109.16 2405.14 97.76 o 5 5 1 11543.21 11571.76 334.47 o 6 5 1 4.93 10.35 71.56 o 7 5 1 6391.92 6708.47 294.30 o 8 5 1 857.88 618.94 141.98 o -8 6 1 2909.96 2355.06 208.88 o -7 6 1 4518.03 4429.04 250.15 o -6 6 1 13208.18 13812.33 402.49 o -5 6 1 2974.77 3029.53 174.19 o -4 6 1 34072.73 33878.84 558.65 o -3 6 1 581.41 581.25 57.10 o -2 6 1 52888.06 52641.38 799.90 o -1 6 1 24002.29 24732.02 509.90 o 0 6 1 39290.70 37397.63 594.01 o 1 6 1 41658.84 41087.25 639.28 o 2 6 1 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353.58 o 1 8 1 21077.22 19675.13 363.97 o 2 8 1 6563.60 6493.18 167.83 o 3 8 1 17113.31 16844.60 323.21 o 4 8 1 538.73 401.91 59.40 o 5 8 1 9930.31 10546.88 327.20 o 6 8 1 3.38 65.54 83.75 o 7 8 1 2822.95 2767.19 214.10 o 8 8 1 114.53 173.70 123.48 o -8 9 1 199.46 150.62 126.52 o -7 9 1 333.90 424.51 123.39 o -6 9 1 278.22 397.96 107.32 o -5 9 1 268.61 231.02 84.01 o -4 9 1 40.80 17.16 48.37 o -3 9 1 375.96 363.67 57.34 o -2 9 1 47.60 -0.20 41.73 o -1 9 1 1438.59 1460.22 123.81 o 0 9 1 158.53 160.09 51.32 o 1 9 1 3540.66 3435.50 156.94 o 2 9 1 47.98 4.09 43.97 o 3 9 1 4683.07 4874.35 154.72 o 4 9 1 136.18 167.11 54.06 o 5 9 1 2972.44 2932.70 217.64 o 6 9 1 406.53 425.43 110.64 o 7 9 1 1713.21 1690.39 180.10 o 8 9 1 712.94 411.16 144.19 o -8 10 1 1845.49 1893.59 238.68 o -7 10 1 1594.52 1520.02 208.21 o -6 10 1 8338.18 9147.38 337.97 o -5 10 1 950.01 895.63 122.53 o -4 10 1 20819.00 21224.78 545.79 o -3 10 1 216.15 149.88 62.37 o -2 10 1 29742.79 28766.15 511.60 o -1 10 1 6145.33 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