#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221745.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_2221745_Fobs loop_ _publ_author_name 'Y\?ild\?ir\?im, Sema \"Ozt\"urk' 'Akkurt, Mehmet' 'Safari, Nasser' 'Amani, Vahid' 'McKee, Vickie' _publ_section_title ; 2-[3-(2-Pyridyl)pyrazin-2-yl]pyridinium tetrachloridoaurate(III) ; _journal_coeditor_code IS2406 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m491 _journal_page_last m492 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.380 _cell_angle_gamma 90.000 _cell_length_a 7.4098 _cell_length_b 15.5188 _cell_length_c 14.6197 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.6899 _[local]_cod_data_source_file is2406Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 474.33 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 12446.13 13008.60 217.96 o 4 0 0 55216.64 55441.92 874.25 o 6 0 0 211.38 229.54 39.13 o 8 0 0 14739.00 13972.41 371.86 o 2 1 0 39804.00 42283.32 464.20 o 3 1 0 13100.02 12587.56 156.37 o 4 1 0 7146.36 7487.72 143.02 o 5 1 0 19963.17 19351.44 243.98 o 6 1 0 4325.55 4274.42 85.55 o 7 1 0 1957.77 1928.04 61.28 o 8 1 0 10.75 15.62 39.00 o 9 1 0 5656.72 5749.45 293.87 o 10 1 0 768.92 763.39 103.05 o 0 2 0 78932.52 83747.72 1745.83 o 1 2 0 9435.21 10146.57 130.73 o 2 2 0 26609.19 28235.53 315.41 o 3 2 0 9676.80 9592.14 124.63 o 4 2 0 75925.80 75786.09 833.89 o 5 2 0 6335.60 6101.84 100.17 o 6 2 0 1844.73 2014.31 73.31 o 7 2 0 2846.80 2915.75 147.25 o 8 2 0 5722.18 5541.80 141.82 o 9 2 0 541.94 518.28 69.86 o 10 2 0 273.18 299.83 79.59 o 1 3 0 26448.03 27167.96 332.00 o 2 3 0 93280.69 97117.59 1055.10 o 3 3 0 4869.12 4681.57 81.61 o 4 3 0 4680.38 4828.56 78.73 o 5 3 0 10552.76 10210.83 145.79 o 6 3 0 39539.00 38250.19 454.39 o 7 3 0 370.24 395.88 45.32 o 8 3 0 597.62 661.19 59.76 o 9 3 0 2222.41 2017.24 97.16 o 10 3 0 2748.70 2939.61 265.43 o 0 4 0 3165.88 3371.54 100.90 o 1 4 0 41159.07 42407.60 467.37 o 2 4 0 6467.63 6565.03 102.89 o 3 4 0 50352.41 50063.31 611.72 o 4 4 0 600.96 568.66 25.93 o 5 4 0 13310.02 12648.82 194.21 o 6 4 0 205.94 192.42 52.42 o 7 4 0 10594.54 10777.47 212.67 o 8 4 0 546.89 557.81 59.14 o 9 4 0 918.87 915.35 81.94 o 10 4 0 3.97 -80.89 62.42 o 1 5 0 107.23 136.16 13.94 o 2 5 0 75080.88 74805.38 914.17 o 3 5 0 1790.51 1801.55 74.46 o 4 5 0 1359.97 1378.88 57.35 o 5 5 0 18.65 13.27 20.68 o 6 5 0 29365.14 28385.00 390.89 o 7 5 0 144.94 89.58 37.73 o 8 5 0 822.19 831.51 74.47 o 9 5 0 121.00 118.91 48.27 o 10 5 0 3509.82 3743.19 297.99 o 0 6 0 38996.71 39356.79 629.98 o 1 6 0 34631.82 35802.67 406.21 o 2 6 0 2991.70 2938.38 61.54 o 3 6 0 36797.44 36741.31 464.97 o 4 6 0 9565.29 9583.80 153.79 o 5 6 0 6820.38 6640.69 124.22 o 6 6 0 238.12 254.03 42.20 o 7 6 0 8336.46 8635.12 188.67 o 8 6 0 2183.93 2238.76 100.07 o 9 6 0 607.53 554.05 66.50 o 10 6 0 241.03 176.72 72.59 o 1 7 0 28327.94 27914.67 327.06 o 2 7 0 33259.25 31952.80 409.08 o 3 7 0 13865.44 13942.14 227.94 o 4 7 0 916.55 1002.29 54.49 o 5 7 0 7032.48 6746.29 127.99 o 6 7 0 3590.17 3655.15 108.97 o 7 7 0 1176.96 1286.93 76.49 o 8 7 0 270.90 231.42 50.98 o 9 7 0 2785.39 3033.78 123.11 o 10 7 0 2308.16 2386.59 169.83 o 0 8 0 82400.15 82423.66 1287.30 o 1 8 0 8270.18 8365.29 121.62 o 2 8 0 1256.14 1306.31 57.94 o 3 8 0 2507.63 2505.38 88.20 o 4 8 0 21088.96 20457.73 304.11 o 5 8 0 701.02 783.98 56.10 o 6 8 0 175.12 195.69 40.19 o 7 8 0 1743.03 1595.74 85.86 o 8 8 0 6821.27 6993.93 179.99 o 9 8 0 6.12 7.33 47.31 o 10 8 0 187.45 128.00 78.76 o 1 9 0 26568.46 26118.41 317.15 o 2 9 0 13.31 19.59 13.88 o 3 9 0 16400.28 16620.05 243.21 o 4 9 0 574.56 656.22 41.57 o 5 9 0 15086.74 15119.21 272.68 o 6 9 0 67.58 19.84 34.11 o 7 9 0 1838.78 1882.86 93.35 o 8 9 0 786.34 782.37 74.08 o 9 9 0 4254.96 4849.21 235.09 o 0 10 0 19266.29 18997.91 348.37 o 1 10 0 376.84 473.02 29.56 o 2 10 0 4.28 32.48 21.15 o 3 10 0 4142.34 3820.57 116.10 o 4 10 0 29959.52 28546.80 449.99 o 5 10 0 1476.34 1387.05 75.93 o 6 10 0 383.94 401.95 52.51 o 7 10 0 1184.01 1326.48 97.49 o 8 10 0 6058.45 6260.98 176.86 o 9 10 0 179.41 157.12 71.21 o 1 11 0 7557.92 7625.25 123.82 o 2 11 0 7081.61 7063.74 134.70 o 3 11 0 3010.30 2891.48 106.66 o 4 11 0 344.43 403.47 73.89 o 5 11 0 8104.92 8002.93 184.59 o 6 11 0 5090.24 4733.21 140.43 o 7 11 0 1084.73 1041.88 94.75 o 8 11 0 53.99 83.35 52.07 o 9 11 0 1547.03 1573.64 129.14 o 0 12 0 9792.60 9629.17 213.49 o 1 12 0 7245.15 7237.44 185.30 o 2 12 0 1442.04 1559.92 66.31 o 3 12 0 9521.31 9108.80 195.16 o 4 12 0 8440.33 8246.61 223.15 o 5 12 0 3421.20 3293.10 115.04 o 6 12 0 169.80 147.19 47.32 o 7 12 0 4439.53 4595.73 148.78 o 8 12 0 1403.52 1459.07 100.58 o 1 13 0 129.86 94.45 30.73 o 2 13 0 23004.92 22538.03 332.06 o 3 13 0 389.34 432.28 53.02 o 4 13 0 30.79 66.70 46.01 o 5 13 0 598.15 589.99 73.32 o 6 13 0 5715.81 5953.07 168.85 o 7 13 0 134.70 208.72 77.31 o 8 13 0 413.12 483.92 89.67 o 0 14 0 15.11 3.26 34.64 o 1 14 0 9408.81 9595.38 177.39 o 2 14 0 98.39 73.43 38.75 o 3 14 0 5592.56 5753.59 155.46 o 4 14 0 110.22 134.90 45.82 o 5 14 0 1634.71 1745.02 114.94 o 6 14 0 31.98 41.58 45.81 o 7 14 0 2637.04 2709.17 129.14 o 8 14 0 25.04 38.81 65.99 o 1 15 0 2238.53 2272.98 82.50 o 2 15 0 11867.25 11801.19 320.18 o 3 15 0 1068.70 1192.94 82.34 o 4 15 0 70.64 87.88 43.69 o 5 15 0 519.98 453.49 64.57 o 6 15 0 3098.13 3193.03 137.33 o 7 15 0 250.86 217.42 68.76 o 0 16 0 5987.87 6274.04 229.27 o 1 16 0 3931.34 3803.35 122.17 o 2 16 0 730.78 647.64 66.95 o 3 16 0 972.34 893.21 77.72 o 4 16 0 3650.34 3405.35 131.38 o 5 16 0 912.83 892.59 83.62 o 6 16 0 40.96 29.38 64.99 o 7 16 0 1264.79 1146.88 119.79 o 1 17 0 3118.44 3310.34 225.22 o 2 17 0 594.96 653.55 71.83 o 3 17 0 1663.15 1482.73 95.83 o 4 17 0 2.29 -63.44 44.20 o 5 17 0 3281.22 3669.28 145.58 o 6 17 0 705.14 673.78 147.77 o 0 18 0 2934.62 3066.69 267.80 o 1 18 0 53.23 51.15 51.21 o 2 18 0 29.04 2.64 53.56 o 3 18 0 28.10 -47.53 44.25 o 4 18 0 5503.98 5898.67 181.11 o 5 18 0 0.96 22.61 54.06 o 6 18 0 85.49 57.02 75.38 o 1 19 0 1849.22 1964.05 124.83 o 2 19 0 362.91 368.60 75.91 o 3 19 0 1546.86 1427.67 99.95 o 4 19 0 78.45 107.76 57.49 o 5 19 0 3380.64 3601.73 168.82 o 0 20 0 2391.84 2336.75 251.21 o 1 20 0 1553.33 1591.26 196.70 o 2 20 0 74.41 12.06 59.92 o 3 20 0 472.92 508.56 132.16 o 4 20 0 1664.32 1876.22 123.49 o 1 21 0 1046.25 805.27 131.35 o 2 21 0 2049.58 2030.03 177.61 o 3 21 0 131.36 28.67 69.63 o 0 22 0 334.60 158.79 132.72 o 1 22 0 2221.98 2016.25 228.70 o 2 22 0 2.86 101.91 132.72 o -9 0 1 1514.54 1151.79 146.94 o -7 0 1 8904.46 8698.52 233.70 o -5 0 1 5211.48 4999.21 124.49 o -3 0 1 27003.20 26525.25 432.31 o -1 0 1 38133.94 41845.29 642.11 o 1 0 1 30128.95 32321.04 599.92 o 3 0 1 45922.41 45916.25 719.63 o 5 0 1 3605.07 3364.18 127.66 o 7 0 1 15290.67 14536.15 294.59 o 9 0 1 812.59 748.90 123.24 o -10 1 1 4135.17 4126.49 428.96 o -9 1 1 147.35 196.70 92.43 o -8 1 1 738.36 656.54 96.46 o -7 1 1 445.71 449.65 37.93 o -6 1 1 15707.44 15645.84 222.92 o -5 1 1 2200.21 2149.26 53.79 o -4 1 1 387.83 405.35 24.44 o -3 1 1 4833.04 4935.94 82.02 o -2 1 1 154941.67 162385.23 1900.90 o 0 1 1 1329.15 1414.69 21.51 o 2 1 1 224991.64 230963.64 2467.18 o 3 1 1 3523.25 3564.58 58.72 o 4 1 1 510.23 474.30 26.06 o 5 1 1 3734.20 3859.75 74.38 o 6 1 1 19681.57 19268.66 250.84 o 7 1 1 461.80 436.43 36.50 o 8 1 1 1851.81 1832.02 75.06 o 9 1 1 470.22 514.27 109.02 o 10 1 1 4238.88 4500.50 274.91 o -10 2 1 79.43 14.84 64.37 o -9 2 1 627.31 666.57 87.97 o -8 2 1 5599.34 5407.77 140.73 o -7 2 1 7254.46 7267.34 180.95 o -6 2 1 34.35 42.46 21.75 o -5 2 1 5698.60 5634.46 95.47 o -4 2 1 25048.04 24535.59 292.03 o -3 2 1 11371.40 11448.70 145.53 o -2 2 1 14446.61 15233.52 178.65 o -1 2 1 25770.88 27997.13 340.77 o 0 2 1 58603.83 63410.76 683.37 o 2 2 1 30736.98 32326.54 359.27 o 3 2 1 20214.37 20048.38 235.91 o 4 2 1 25043.89 24888.21 295.16 o 5 2 1 3417.47 3297.67 71.31 o 6 2 1 1753.20 1710.93 53.43 o 7 2 1 10818.83 10568.73 164.74 o 8 2 1 6453.08 6512.17 156.25 o 9 2 1 190.63 72.07 50.05 o 10 2 1 249.23 289.13 113.76 o -10 3 1 600.44 727.79 104.65 o -9 3 1 2317.43 2333.63 103.00 o -8 3 1 304.35 329.26 49.79 o -7 3 1 5823.26 5760.12 138.82 o -6 3 1 8265.91 7800.86 126.72 o -5 3 1 10316.92 9846.38 155.70 o -4 3 1 26.53 67.64 29.34 o -3 3 1 24875.63 24529.00 284.65 o -2 3 1 31298.69 32402.41 361.74 o -1 3 1 20316.95 21271.88 240.27 o 0 3 1 8.75 36.37 10.54 o 1 3 1 55471.79 57838.62 627.71 o 2 3 1 21091.79 21790.59 270.91 o 3 3 1 7843.90 7727.08 125.26 o 5 3 1 21007.29 20561.50 285.87 o 6 3 1 14695.50 14353.89 198.67 o 7 3 1 2994.85 2997.99 86.33 o 8 3 1 618.90 669.86 60.33 o 9 3 1 3573.99 3515.08 165.22 o 10 3 1 730.52 936.12 151.68 o -10 4 1 155.85 135.69 72.54 o -9 4 1 2.73 -24.53 40.39 o -8 4 1 8517.31 8448.19 190.23 o -7 4 1 380.08 428.41 49.10 o -6 4 1 1415.26 1445.73 69.08 o -5 4 1 66.92 68.68 18.28 o -4 4 1 75661.91 75107.59 828.04 o -3 4 1 4810.09 4804.43 85.58 o -2 4 1 1.51 19.19 25.10 o 0 4 1 37147.19 38648.81 429.99 o 1 4 1 5430.07 5636.06 78.69 o 2 4 1 213.54 234.00 21.46 o 3 4 1 3145.50 3089.52 53.86 o 4 4 1 79217.23 78964.66 868.88 o 5 4 1 118.25 137.43 35.51 o 6 4 1 4567.62 4427.29 100.69 o 7 4 1 476.11 474.96 55.75 o 8 4 1 12355.23 12160.04 261.34 o 9 4 1 11.47 33.73 44.80 o 10 4 1 758.76 859.14 154.05 o -10 5 1 72.77 102.66 62.85 o -9 5 1 2773.40 2983.79 117.75 o -8 5 1 459.18 370.87 54.41 o -7 5 1 4291.88 4123.49 119.40 o -6 5 1 177.98 156.93 35.74 o -5 5 1 16367.28 16240.13 238.89 o -4 5 1 1567.49 1448.13 36.13 o -3 5 1 24984.51 24470.12 318.49 o -2 5 1 3437.06 3629.85 66.78 o -1 5 1 29683.09 30467.77 344.00 o 0 5 1 4583.51 4733.71 72.36 o 1 5 1 48841.26 50142.77 555.57 o 2 5 1 1203.91 1193.07 41.69 o 3 5 1 16532.21 16112.30 222.17 o 4 5 1 2316.28 2446.15 52.58 o 5 5 1 31139.75 29908.69 399.41 o 6 5 1 780.51 812.38 48.99 o 7 5 1 2478.97 2571.51 93.58 o 8 5 1 1543.62 1651.83 120.75 o 9 5 1 4562.93 4892.60 148.01 o 10 5 1 26.58 -3.61 72.88 o -10 6 1 259.87 217.05 63.01 o -9 6 1 608.00 589.09 70.16 o -8 6 1 7662.88 7560.14 182.99 o -7 6 1 1255.19 1364.21 89.96 o -6 6 1 201.49 222.91 38.94 o -5 6 1 4013.50 3869.49 131.12 o -4 6 1 21536.14 21303.64 291.43 o -3 6 1 157.40 164.57 19.51 o -2 6 1 2095.19 2156.50 50.00 o -1 6 1 26518.34 27460.14 316.78 o 0 6 1 94440.73 96922.49 1054.19 o 1 6 1 4812.80 4905.08 77.60 o 2 6 1 3611.22 3680.43 62.88 o 3 6 1 10000.96 10051.06 250.48 o 4 6 1 22062.53 21670.32 297.67 o 5 6 1 228.14 224.56 29.14 o 6 6 1 741.49 710.19 55.77 o 7 6 1 2476.43 2426.68 93.82 o 8 6 1 6655.50 6635.50 168.08 o 9 6 1 155.32 120.55 58.62 o 10 6 1 450.60 457.45 83.33 o -10 7 1 2292.73 2564.23 175.14 o -9 7 1 1443.49 1383.29 92.95 o -8 7 1 278.90 293.24 52.26 o -7 7 1 526.85 506.79 56.07 o -6 7 1 8368.51 8400.30 180.40 o -5 7 1 6115.00 5690.57 133.80 o -4 7 1 443.24 381.87 29.66 o -3 7 1 4051.66 4196.45 82.64 o -2 7 1 33123.61 33152.95 422.50 o -1 7 1 25129.69 25207.79 297.31 o 0 7 1 579.09 510.37 29.85 o 1 7 1 19505.93 19717.03 241.82 o 2 7 1 47815.35 48272.82 544.02 o 3 7 1 9067.29 8913.36 144.34 o 4 7 1 1940.67 2101.91 99.00 o 5 7 1 6950.62 6703.38 158.43 o 6 7 1 3975.48 3939.31 112.82 o 7 7 1 1249.54 1247.04 75.34 o 8 7 1 580.46 671.80 66.56 o 9 7 1 2435.36 2281.12 133.43 o 10 7 1 1934.13 2139.80 139.83 o -10 8 1 84.59 3.35 88.06 o -9 8 1 755.08 826.20 79.70 o -8 8 1 1073.12 1205.62 84.36 o -7 8 1 4450.91 4452.68 132.13 o -6 8 1 673.70 657.67 57.64 o -5 8 1 5349.84 5187.54 138.88 o -4 8 1 1998.93 1841.56 56.72 o -3 8 1 10908.07 10629.64 283.16 o -2 8 1 21.22 34.19 17.01 o -1 8 1 42574.71 42736.40 488.19 o 0 8 1 14314.13 14119.48 185.95 o 1 8 1 16480.34 16197.29 208.27 o 2 8 1 2236.27 2338.40 60.94 o 3 8 1 26663.64 26097.32 351.23 o 4 8 1 3778.29 3644.06 86.12 o 5 8 1 3297.51 3209.86 84.11 o 6 8 1 71.14 -1.74 30.85 o 7 8 1 9307.94 9186.77 203.67 o 8 8 1 1063.72 1060.84 78.70 o 9 8 1 252.75 349.60 74.87 o 10 8 1 189.41 93.24 69.37 o -9 9 1 108.94 78.04 54.49 o -8 9 1 19.41 -18.18 38.74 o -7 9 1 627.58 641.08 63.92 o -6 9 1 14531.93 14592.88 274.86 o -5 9 1 100.31 73.32 37.97 o -4 9 1 440.74 386.71 43.50 o -3 9 1 9.64 6.70 19.28 o -2 9 1 46700.68 46313.05 661.36 o -1 9 1 221.19 245.80 21.88 o 0 9 1 768.65 868.74 36.76 o 1 9 1 988.97 1070.77 39.19 o 2 9 1 31589.20 31210.34 529.93 o 3 9 1 3960.67 3970.79 88.82 o 4 9 1 782.78 841.38 46.36 o 5 9 1 374.92 394.40 46.20 o 6 9 1 15517.86 14822.23 276.81 o 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