#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181277 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/55/2235506.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_2235506_Fobs loop_ _publ_author_name 'Zare Dehnavi, Marzieh' 'Abedi, Anita' _publ_section_title ; 6,6'-Dimethyl-2,2'-bipyridin-1-ium tetrachloridoaurate(III) ; _journal_coeditor_code HY2560 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m981 _journal_volume 68 _journal_year 2012 _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 95.772 _cell_angle_gamma 90.000 _cell_length_a 10.8942 _cell_length_b 11.6784 _cell_length_c 12.2866 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7331 _cod_data_source_file hy2560Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 379.18 _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 9068.41 9115.93 203.68 o 4 0 0 7424.05 7293.78 221.69 o 6 0 0 88224.46 83813.63 1730.97 o 8 0 0 5006.06 5208.06 195.44 o 10 0 0 1922.13 1836.02 132.91 o 12 0 0 13042.36 12733.25 408.15 o 14 0 0 300.88 422.62 123.72 o 1 1 0 37385.10 34787.61 512.24 o 2 1 0 41909.37 40879.04 525.70 o 3 1 0 588.43 678.25 40.47 o 4 1 0 6358.19 6481.59 171.50 o 5 1 0 9694.70 9583.38 175.85 o 6 1 0 8794.16 8863.17 174.74 o 7 1 0 17031.04 17020.20 299.87 o 8 1 0 37924.73 37221.48 622.80 o 9 1 0 565.94 701.13 81.08 o 10 1 0 2007.97 1770.18 92.67 o 11 1 0 2346.15 2249.84 111.09 o 12 1 0 2071.34 2062.19 115.16 o 13 1 0 2292.38 2378.87 131.09 o 14 1 0 17883.14 18284.53 465.55 o 0 2 0 23992.88 24358.60 501.63 o 1 2 0 28830.76 28535.84 371.31 o 2 2 0 19561.90 20139.89 393.67 o 3 2 0 3500.04 3604.84 74.21 o 4 2 0 486.84 511.35 30.01 o 5 2 0 5543.00 5543.63 117.30 o 6 2 0 15257.78 15846.07 313.96 o 7 2 0 44983.27 44816.25 690.57 o 8 2 0 196.34 199.11 42.39 o 9 2 0 11413.93 11104.63 233.41 o 10 2 0 79.33 13.58 45.88 o 11 2 0 48.86 65.05 53.51 o 12 2 0 1715.35 1702.84 106.31 o 13 2 0 22813.84 22674.78 530.22 o 14 2 0 18.20 32.20 88.45 o 1 3 0 121384.59 109043.99 1560.04 o 2 3 0 1275.18 1350.58 53.48 o 4 3 0 6284.17 6773.23 142.70 o 5 3 0 35543.72 34386.11 621.23 o 6 3 0 105.84 187.68 32.15 o 7 3 0 39938.55 39012.39 609.91 o 8 3 0 2618.19 2606.94 114.00 o 9 3 0 1457.37 1482.77 79.78 o 10 3 0 136.66 116.25 50.46 o 11 3 0 6691.84 6232.81 178.31 o 12 3 0 433.29 564.63 100.70 o 13 3 0 5312.14 5618.07 442.98 o 14 3 0 1672.56 1768.00 156.05 o 0 4 0 96365.05 90695.92 2601.08 o 1 4 0 12138.96 12456.77 200.21 o 2 4 0 4722.69 4894.26 95.82 o 3 4 0 5955.78 5895.82 126.48 o 4 4 0 2335.12 2311.56 62.03 o 5 4 0 79.46 124.71 25.66 o 6 4 0 51810.45 51339.21 774.36 o 7 4 0 19409.40 18689.27 323.60 o 8 4 0 1338.26 1414.80 71.65 o 9 4 0 8049.10 8021.97 188.43 o 10 4 0 2411.27 2535.52 138.68 o 11 4 0 70.81 52.42 71.72 o 12 4 0 9290.24 9193.89 290.27 o 13 4 0 8813.64 8397.68 288.06 o 14 4 0 15.08 159.81 101.37 o 1 5 0 2809.77 2903.77 69.74 o 2 5 0 38584.83 38403.82 573.08 o 3 5 0 268.07 346.10 26.55 o 4 5 0 17101.10 17093.54 279.55 o 5 5 0 1300.37 1376.13 51.17 o 6 5 0 2342.75 2393.95 106.57 o 7 5 0 434.09 496.66 43.49 o 8 5 0 32339.43 32036.00 523.40 o 9 5 0 14.00 48.91 59.27 o 10 5 0 3956.65 4203.17 176.31 o 11 5 0 374.79 502.20 104.59 o 12 5 0 3047.76 3269.30 179.08 o 13 5 0 38.11 -48.54 89.55 o 14 5 0 23216.92 22990.18 709.95 o 0 6 0 55908.47 54509.40 1132.22 o 1 6 0 6281.06 6267.84 125.52 o 2 6 0 12668.30 13317.13 227.99 o 3 6 0 7221.97 7312.26 161.24 o 4 6 0 8559.10 8469.06 200.13 o 5 6 0 2535.18 2659.73 72.67 o 6 6 0 40494.46 40157.87 620.22 o 7 6 0 3507.36 3601.61 138.08 o 8 6 0 3705.27 3834.82 184.20 o 9 6 0 2239.25 2303.21 159.72 o 10 6 0 4542.36 4646.33 188.25 o 11 6 0 139.96 176.13 82.45 o 12 6 0 10344.67 10475.01 386.83 o 13 6 0 2542.89 2322.29 224.65 o 1 7 0 37397.71 37023.36 652.24 o 2 7 0 9307.68 9361.31 177.46 o 3 7 0 304.26 448.29 48.59 o 4 7 0 1440.80 1483.17 55.89 o 5 7 0 24349.34 24645.02 482.42 o 6 7 0 350.91 454.45 60.69 o 7 7 0 17097.76 17430.33 385.01 o 8 7 0 5751.12 6020.54 197.22 o 9 7 0 604.69 737.17 126.46 o 10 7 0 1036.23 1084.52 111.51 o 11 7 0 9583.43 9732.92 690.33 o 12 7 0 1511.36 1689.41 196.97 o 13 7 0 3366.67 3106.22 260.85 o 0 8 0 87.72 161.79 44.95 o 1 8 0 11373.22 11387.97 211.28 o 2 8 0 604.85 879.24 139.11 o 3 8 0 34246.11 33286.26 523.52 o 4 8 0 106.68 124.03 35.48 o 5 8 0 2854.53 2921.74 120.06 o 6 8 0 813.99 734.73 75.22 o 7 8 0 12541.13 13460.89 323.05 o 8 8 0 206.65 268.93 72.77 o 9 8 0 16451.94 16613.58 564.41 o 10 8 0 881.55 875.05 150.14 o 11 8 0 229.48 197.77 120.21 o 12 8 0 206.34 334.15 145.94 o 1 9 0 11294.66 11412.07 218.26 o 2 9 0 12244.69 12452.32 234.71 o 3 9 0 99.74 192.05 42.63 o 4 9 0 3815.85 3699.41 158.18 o 5 9 0 18812.39 18135.72 390.57 o 6 9 0 223.76 234.28 62.52 o 7 9 0 7747.39 7945.90 233.38 o 8 9 0 9148.24 9166.46 263.45 o 9 9 0 382.69 411.30 128.60 o 10 9 0 2886.00 3170.03 233.84 o 11 9 0 9007.86 9419.26 499.14 o 12 9 0 2087.82 1813.11 219.04 o 0 10 0 23634.56 23929.45 570.67 o 1 10 0 580.50 776.37 57.74 o 2 10 0 10652.70 10550.31 237.85 o 3 10 0 782.20 923.43 145.54 o 4 10 0 12051.87 11913.18 353.26 o 5 10 0 1227.87 1258.32 95.01 o 6 10 0 14805.41 15310.72 359.02 o 7 10 0 628.47 691.89 122.54 o 8 10 0 1040.03 963.28 147.98 o 9 10 0 1203.30 1357.20 174.46 o 10 10 0 6895.64 6600.74 330.71 o 11 10 0 0.16 -38.23 125.01 o 1 11 0 5437.89 5214.42 150.73 o 2 11 0 12485.16 12086.53 244.02 o 3 11 0 843.21 890.71 87.87 o 4 11 0 17159.15 16935.95 545.44 o 5 11 0 4743.24 4642.49 171.92 o 6 11 0 1622.86 1398.87 228.52 o 7 11 0 1138.41 1019.22 215.32 o 8 11 0 12639.20 13250.76 663.70 o 9 11 0 78.77 268.12 184.82 o 10 11 0 5159.58 4608.56 415.15 o 0 12 0 6073.83 5492.03 214.57 o 1 12 0 2436.14 2543.40 104.58 o 2 12 0 255.41 318.99 70.65 o 3 12 0 21234.10 20441.94 496.39 o 4 12 0 1570.79 1713.56 116.70 o 5 12 0 235.55 311.50 103.90 o 6 12 0 4727.90 4981.22 473.65 o 7 12 0 3382.75 3719.33 350.97 o 8 12 0 23.97 -18.38 109.44 o 9 12 0 12864.42 13335.79 491.67 o 1 13 0 19342.60 18799.85 421.40 o 2 13 0 236.35 240.97 74.92 o 3 13 0 217.64 188.60 99.24 o 4 13 0 29.92 72.25 92.42 o 5 13 0 16083.12 15954.33 501.77 o 6 13 0 404.32 193.80 119.16 o 7 13 0 4297.17 4201.86 259.11 o 8 13 0 25.09 -123.74 113.54 o 0 14 0 4578.69 5020.98 365.53 o 1 14 0 3823.99 3653.13 215.81 o 2 14 0 5168.43 4945.18 271.31 o 3 14 0 14510.29 13718.23 442.02 o 4 14 0 4839.21 4772.66 255.37 o 5 14 0 1276.28 933.54 150.01 o 6 14 0 1517.27 1471.74 181.47 o 7 14 0 4451.21 4464.51 279.74 o 1 15 0 583.33 660.97 203.93 o 2 15 0 8144.51 9601.78 553.54 o 3 15 0 361.12 416.52 121.40 o 4 15 0 7287.74 6786.47 311.59 o -13 0 1 2640.46 2676.97 189.23 o -11 0 1 16293.56 15661.87 451.96 o -9 0 1 10965.57 11228.77 330.27 o -7 0 1 24778.40 23131.33 544.56 o -5 0 1 59321.48 56673.90 1180.77 o -3 0 1 3492.37 3748.67 108.56 o -1 0 1 38074.90 37142.46 627.22 o 3 0 1 468.28 586.07 40.05 o 5 0 1 38894.22 36775.98 1095.01 o 7 0 1 63658.09 60648.24 1292.31 o 9 0 1 24.81 55.10 61.16 o 11 0 1 9885.83 9738.84 333.69 o 13 0 1 16851.27 16324.34 503.29 o -14 1 1 80.44 129.10 90.68 o -13 1 1 19833.84 19394.96 395.91 o -12 1 1 6409.88 6262.01 187.40 o -11 1 1 848.45 924.61 80.60 o -10 1 1 3394.63 3214.23 132.66 o -9 1 1 10544.14 10737.90 227.43 o -8 1 1 3.29 25.68 34.93 o -7 1 1 42292.46 40544.51 628.88 o -6 1 1 30900.63 30800.33 483.58 o -5 1 1 1015.51 1047.38 56.05 o -4 1 1 3302.34 3284.59 76.31 o -3 1 1 13555.05 12998.18 206.49 o -2 1 1 2993.85 3119.54 51.72 o -1 1 1 37418.54 36216.31 529.45 o 0 1 1 20870.64 20510.85 226.46 o 1 1 1 8194.18 8492.75 201.25 o 2 1 1 22706.14 22400.46 386.00 o 3 1 1 5438.95 5445.36 137.65 o 4 1 1 1665.75 1754.43 55.63 o 5 1 1 14687.49 14767.95 251.31 o 6 1 1 46475.05 46543.92 706.44 o 7 1 1 8795.36 8943.25 186.03 o 8 1 1 879.40 779.10 60.57 o 9 1 1 10935.85 10993.15 234.74 o 10 1 1 451.22 463.35 72.41 o 11 1 1 562.83 651.19 76.25 o 12 1 1 9583.02 9467.79 243.33 o 13 1 1 9774.96 9676.27 255.75 o 14 1 1 61.42 160.76 97.86 o -14 2 1 20242.81 19804.65 490.70 o -13 2 1 11.77 27.75 80.71 o -12 2 1 3841.24 3724.96 144.81 o -11 2 1 2836.96 2964.31 171.55 o -10 2 1 1128.07 1175.60 127.33 o -9 2 1 195.80 233.42 47.29 o -8 2 1 40895.50 39488.04 624.37 o -7 2 1 1103.29 1112.32 77.27 o -6 2 1 6382.12 6275.03 136.84 o -5 2 1 8492.91 8815.01 163.37 o -4 2 1 5459.41 5268.88 104.49 o -2 2 1 60574.19 55947.49 925.35 o -1 2 1 963.42 1056.97 31.22 o 0 2 1 4342.93 4744.95 85.51 o 1 2 1 4199.13 4282.72 78.54 o 2 2 1 80790.41 73092.54 1045.58 o 3 2 1 1332.29 1408.13 45.45 o 4 2 1 18599.14 19071.85 432.86 o 5 2 1 4667.38 4705.91 131.78 o 6 2 1 16.89 63.58 30.71 o 7 2 1 12877.68 12753.83 241.42 o 8 2 1 34530.23 33394.90 542.67 o 9 2 1 57.80 31.12 42.91 o 10 2 1 7312.31 7341.22 189.49 o 11 2 1 2326.16 2282.84 112.62 o 12 2 1 234.83 205.95 69.47 o 13 2 1 2294.32 2532.53 165.51 o 14 2 1 18508.85 18065.16 471.45 o -14 3 1 594.38 657.95 117.67 o -13 3 1 161.21 109.57 88.14 o -12 3 1 14877.09 14859.95 382.96 o -11 3 1 562.50 527.71 90.57 o -10 3 1 8446.22 8436.06 202.13 o -9 3 1 352.19 422.58 53.82 o -8 3 1 83.63 193.14 40.71 o -7 3 1 1425.80 1704.20 122.28 o -6 3 1 50823.16 49575.81 746.07 o -5 3 1 452.54 545.28 34.31 o -4 3 1 24353.92 25495.87 344.95 o -3 3 1 78.32 147.39 22.45 o -2 3 1 2847.75 3068.75 76.81 o -1 3 1 2751.16 3067.62 52.41 o 1 3 1 12591.36 13178.79 214.54 o 2 3 1 5959.12 5890.96 141.54 o 3 3 1 697.51 765.21 87.40 o 4 3 1 9856.71 10034.10 197.70 o 5 3 1 1279.79 1388.28 63.01 o 6 3 1 71019.00 68739.71 1017.11 o 7 3 1 5329.96 5471.51 146.19 o 8 3 1 11649.62 12166.27 243.07 o 9 3 1 1090.91 1120.69 74.95 o 10 3 1 4196.06 4157.29 139.10 o 11 3 1 1852.18 1890.13 108.57 o 12 3 1 18064.17 17428.50 497.68 o 13 3 1 459.04 516.95 107.30 o 14 3 1 2890.79 2885.36 191.41 o -14 4 1 5578.44 5785.21 320.61 o -13 4 1 4002.22 4094.16 204.08 o -12 4 1 7245.64 7058.07 247.50 o -11 4 1 9429.36 9132.83 274.11 o -10 4 1 4787.59 4536.37 179.34 o -9 4 1 5623.25 5577.54 200.40 o -8 4 1 14030.48 13663.12 285.94 o -7 4 1 11446.33 11717.04 222.53 o -6 4 1 12618.47 12560.06 226.20 o -5 4 1 28638.15 28529.40 443.52 o -4 4 1 18587.56 19016.09 360.02 o -3 4 1 10827.43 11095.09 284.71 o -2 4 1 18543.07 18649.23 281.04 o -1 4 1 28706.50 28613.90 425.55 o 0 4 1 7523.74 7396.94 129.35 o 1 4 1 47728.93 46856.71 799.95 o 2 4 1 11897.74 12155.65 203.22 o 3 4 1 5683.57 5920.04 117.49 o 4 4 1 8880.44 9363.40 171.91 o 5 4 1 16667.13 16680.64 282.93 o 6 4 1 1134.01 1126.82 59.15 o 7 4 1 18435.52 18152.38 320.59 o 8 4 1 12765.38 12854.34 253.12 o 9 4 1 68.47 53.36 42.66 o 10 4 1 1568.68 1561.61 125.82 o 11 4 1 4969.30 4819.97 200.03 o 12 4 1 225.46 350.25 95.77 o 13 4 1 4817.00 4985.71 279.23 o 14 4 1 6689.05 6822.48 277.18 o -14 5 1 396.17 375.37 147.88 o -13 5 1 17483.22 17825.14 590.18 o -12 5 1 5.10 13.13 97.62 o -11 5 1 106.81 156.98 76.53 o -10 5 1 293.56 307.14 75.21 o -9 5 1 11064.60 10844.92 284.77 o -8 5 1 554.73 603.51 73.45 o -7 5 1 34853.34 35113.54 555.26 o -6 5 1 474.37 625.87 59.22 o -5 5 1 115.23 226.20 40.42 o -4 5 1 420.35 512.25 45.05 o -3 5 1 16036.61 15464.37 300.16 o -2 5 1 249.81 323.17 25.49 o -1 5 1 30432.88 31063.25 466.42 o 0 5 1 1646.01 1980.21 63.72 o 1 5 1 10372.98 10586.27 183.01 o 2 5 1 117.11 172.68 25.43 o 3 5 1 39446.31 39326.99 592.86 o 4 5 1 7133.21 7597.62 154.56 o 5 5 1 10467.85 10530.37 196.99 o 6 5 1 55.98 203.11 63.54 o 7 5 1 18991.58 19268.71 338.54 o 8 5 1 2274.62 2336.87 128.71 o 9 5 1 24878.75 24550.17 433.76 o 10 5 1 622.11 655.89 96.18 o 11 5 1 2049.19 1993.57 140.59 o 12 5 1 65.38 231.92 88.34 o 13 5 1 8089.24 8366.58 344.89 o -13 6 1 734.18 385.23 149.97 o -12 6 1 1950.45 1950.71 203.71 o -11 6 1 14593.81 14998.85 592.28 o -10 6 1 223.86 260.25 85.70 o -9 6 1 2225.68 2465.96 131.84 o -8 6 1 7953.41 8657.92 238.31 o -7 6 1 4764.55 4954.11 249.90 o -6 6 1 43.83 64.29 41.65 o -5 6 1 37979.39 38102.69 693.37 o -4 6 1 82.16 116.87 33.65 o -3 6 1 165.63 220.53 19.78 o -2 6 1 7654.87 7712.23 144.59 o -1 6 1 15256.45 15010.95 248.27 o 0 6 1 4879.47 5243.06 111.29 o 1 6 1 67138.57 64699.15 946.15 o 2 6 1 6201.51 6395.63 133.31 o 3 6 1 82.09 97.20 30.29 o 4 6 1 8159.90 8073.75 184.63 o 5 6 1 18022.90 17628.27 301.30 o 6 6 1 704.59 722.13 47.82 o 7 6 1 28833.40 28470.56 469.79 o 8 6 1 12408.61 12949.62 317.64 o 9 6 1 855.64 971.10 98.91 o 10 6 1 5217.02 5157.84 201.50 o 11 6 1 10073.65 9891.53 342.75 o 12 6 1 258.34 292.57 97.37 o 13 6 1 7379.65 7709.90 370.32 o -13 7 1 5037.56 5163.01 447.02 o -12 7 1 9095.43 9415.77 405.14 o -11 7 1 239.07 294.77 121.92 o -10 7 1 12208.35 12492.45 516.67 o -9 7 1 4137.46 4033.21 178.87 o -8 7 1 54.32 69.69 56.22 o -7 7 1 11261.06 11183.78 276.82 o -6 7 1 32840.32 32788.82 623.07 o -5 7 1 143.08 133.42 41.41 o -4 7 1 25488.47 25384.88 484.60 o -3 7 1 8576.00 8622.36 205.53 o -2 7 1 61.57 175.17 41.72 o -1 7 1 5082.70 4884.35 111.01 o 0 7 1 54563.05 53836.63 799.28 o 1 7 1 84.69 116.82 34.84 o 2 7 1 16935.18 17169.97 349.22 o 3 7 1 7968.56 7739.60 159.01 o 4 7 1 2662.85 2812.99 85.41 o 5 7 1 830.81 825.59 48.56 o 6 7 1 19472.93 19225.09 333.11 o 7 7 1 343.37 359.36 66.75 o 8 7 1 3559.94 3796.98 159.61 o 9 7 1 6736.76 7022.77 229.35 o 10 7 1 2586.86 2620.43 169.47 o 11 7 1 216.76 326.84 93.97 o 12 7 1 8962.21 8366.13 588.36 o 13 7 1 635.67 743.92 175.90 o -12 8 1 7912.62 8121.43 531.69 o -11 8 1 222.13 360.90 134.45 o -10 8 1 3408.07 3134.84 373.05 o -9 8 1 414.94 406.08 119.68 o -8 8 1 13639.37 14428.52 347.40 o -7 8 1 2948.16 2973.24 133.50 o -6 8 1 13830.91 14154.24 321.98 o -5 8 1 779.68 805.32 120.72 o -4 8 1 16300.38 15580.99 398.23 o -3 8 1 4889.87 5010.69 115.29 o -2 8 1 15557.05 15721.12 271.75 o -1 8 1 1200.61 1156.92 55.22 o 0 8 1 3784.08 3858.73 101.65 o 1 8 1 70.98 148.66 33.93 o 2 8 1 27283.21 26649.72 431.78 o 3 8 1 4269.88 4504.24 117.22 o 4 8 1 27085.94 26656.14 435.23 o 5 8 1 1707.24 1755.60 71.74 o 6 8 1 361.65 413.43 65.90 o 7 8 1 80.79 135.04 60.92 o 8 8 1 22920.69 23178.10 500.40 o 9 8 1 799.23 883.19 103.63 o 10 8 1 10359.72 9779.67 295.95 o 11 8 1 18.50 -89.65 103.47 o 12 8 1 175.20 111.90 151.81 o -12 9 1 5603.17 5503.27 685.55 o -11 9 1 880.29 1072.48 248.55 o -10 9 1 5569.34 5093.82 402.86 o -9 9 1 3568.08 3122.38 220.97 o -8 9 1 127.76 143.17 100.24 o -7 9 1 2549.73 2903.34 136.43 o -6 9 1 11587.84 12122.61 379.87 o -5 9 1 150.77 187.56 51.64 o -4 9 1 7785.70 7829.31 207.07 o -3 9 1 9509.86 9724.25 193.11 o -2 9 1 606.83 685.89 50.12 o -1 9 1 2332.89 2411.39 83.21 o 0 9 1 17145.72 16638.73 292.69 o 1 9 1 5271.86 5375.56 198.81 o 2 9 1 12995.68 13108.37 369.45 o 3 9 1 20959.37 20643.50 356.10 o 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