#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012618.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_2012618_Fobs loop_ _publ_author_name 'Piro, Oscar E.' 'Castellano, Eduardo E.' 'Piatti, Roberto C. V.' 'Bolz\'an, Agust\'in E.' 'Arvia, Alejandro J.' _publ_section_title ; Two thiourea-containing gold(I) complexes ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m252 _journal_page_last m255 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.813 _cell_angle_beta 85.054 _cell_angle_gamma 88.217 _cell_length_a 8.0590 _cell_length_b 11.4980 _cell_length_c 20.0690 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file bm1485IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Au_tu2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 510.36 _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 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47963.59 47964.54 805.04 o 4 3 0 33260.68 33650.07 504.76 o 5 3 0 24976.91 25979.76 348.67 o 6 3 0 3616.10 3876.61 72.62 o 7 3 0 4816.32 5306.11 153.61 o 8 3 0 3989.92 4175.94 121.48 o 9 3 0 2197.95 2316.66 114.70 o 10 3 0 4181.37 4148.04 239.54 o -9 4 0 1467.52 1301.04 79.91 o -8 4 0 318.95 340.96 47.52 o -7 4 0 18586.79 19706.45 481.50 o -6 4 0 3003.86 3235.03 82.20 o -5 4 0 8825.51 9195.50 207.62 o -4 4 0 258.84 304.21 15.92 o -3 4 0 45632.81 46622.55 935.63 o -2 4 0 119885.55 110703.78 2262.41 o -1 4 0 2198.76 2259.98 36.69 o 0 4 0 10240.17 11077.88 166.94 o 1 4 0 5866.27 6579.93 107.41 o 2 4 0 172335.41 157711.80 3732.11 o 3 4 0 4416.30 4305.98 82.78 o 4 4 0 4410.28 4768.08 78.61 o 5 4 0 13686.74 13671.75 199.89 o 6 4 0 10136.73 10776.94 190.23 o 7 4 0 4961.22 5402.91 138.06 o 8 4 0 400.32 302.60 60.21 o 9 4 0 31.42 14.60 84.82 o 10 4 0 43.80 -148.68 148.68 o -9 5 0 139.16 43.19 98.81 o -8 5 0 2643.32 2525.63 92.05 o -7 5 0 3163.12 3474.99 128.27 o -6 5 0 7256.39 8009.21 173.91 o 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362.61 82.92 o 9 6 0 1373.32 1299.85 131.23 o -9 7 0 386.56 257.17 96.93 o -8 7 0 1041.05 1001.02 91.13 o -7 7 0 2.39 -27.03 44.06 o -6 7 0 4706.76 5107.22 142.87 o -5 7 0 17814.68 18147.13 466.91 o -4 7 0 547.62 526.54 26.95 o -3 7 0 10840.52 10790.61 222.99 o -2 7 0 18.97 70.01 16.76 o -1 7 0 26185.46 23961.61 452.70 o 0 7 0 4286.62 4079.91 72.17 o 1 7 0 29526.78 29260.17 482.72 o 2 7 0 15291.25 14756.66 329.93 o 3 7 0 36024.71 37286.32 759.77 o 4 7 0 2711.48 3153.46 98.94 o 5 7 0 303.41 321.21 39.99 o 6 7 0 9466.23 10147.02 294.95 o 7 7 0 6021.23 5796.69 277.10 o 8 7 0 1163.23 1292.83 147.22 o 9 7 0 272.04 329.95 87.96 o -8 8 0 1011.13 1023.41 87.27 o -7 8 0 712.73 626.27 65.60 o -6 8 0 21.48 -37.88 37.88 o -5 8 0 23767.83 25529.59 659.93 o -4 8 0 8335.30 8852.95 236.66 o -3 8 0 534.92 463.90 30.04 o -2 8 0 1578.24 1428.28 62.67 o -1 8 0 230.92 227.82 20.67 o 0 8 0 83796.52 80357.26 1493.83 o 1 8 0 3205.01 3019.96 72.33 o 2 8 0 438.62 429.26 24.31 o 3 8 0 8978.51 9563.67 349.57 o 4 8 0 18475.13 19163.33 505.26 o 5 8 0 25.09 79.67 39.81 o 6 8 0 1612.89 1804.61 82.89 o 7 8 0 2539.07 3078.62 189.30 o 8 8 0 367.14 681.71 128.11 o -8 9 0 1705.30 1213.45 138.09 o -7 9 0 128.04 158.18 65.89 o -6 9 0 554.01 553.60 41.58 o -5 9 0 3470.44 3601.83 121.91 o -4 9 0 8842.32 9477.77 258.52 o -3 9 0 3118.78 3069.83 93.50 o -2 9 0 818.00 844.08 47.04 o -1 9 0 3441.31 3446.35 99.68 o 0 9 0 2109.62 2089.71 57.92 o 1 9 0 642.99 608.22 32.60 o 2 9 0 11593.38 10269.04 262.06 o 3 9 0 497.55 639.02 46.12 o 4 9 0 49.57 210.98 60.90 o 5 9 0 1630.99 1985.49 85.82 o 6 9 0 6884.04 7761.30 277.89 o 7 9 0 347.56 434.54 92.13 o 8 9 0 1838.34 2308.21 216.99 o -7 10 0 1456.70 1362.28 103.61 o -6 10 0 1708.48 1776.52 88.65 o -5 10 0 2620.98 2582.57 88.67 o -4 10 0 15514.16 16197.30 442.07 o -3 10 0 3390.55 3742.19 115.91 o -2 10 0 5176.35 5395.20 148.49 o -1 10 0 2337.34 2186.54 97.25 o 0 10 0 31892.39 32692.44 817.32 o 1 10 0 4.12 -28.56 28.56 o 2 10 0 10.30 22.83 55.59 o 3 10 0 797.76 765.18 49.87 o 4 10 0 12584.07 13191.03 376.99 o 5 10 0 10875.35 12274.88 450.04 o 6 10 0 1582.71 1481.23 93.05 o 7 10 0 669.63 742.40 139.01 o -6 11 0 911.46 821.75 84.63 o -5 11 0 826.55 892.29 60.37 o -4 11 0 1157.85 1248.51 69.96 o -3 11 0 2883.72 3150.26 117.58 o -2 11 0 728.56 668.25 44.69 o -1 11 0 12422.57 11843.56 295.92 o 0 11 0 1291.09 1385.43 62.75 o 1 11 0 14410.40 14107.79 327.02 o 2 11 0 7451.62 7005.60 215.28 o 3 11 0 5448.87 5720.24 223.65 o 4 11 0 3999.55 4261.82 212.14 o 5 11 0 5961.75 6137.86 229.51 o 6 11 0 55.43 234.07 57.31 o 7 11 0 53.59 197.99 139.46 o -5 12 0 204.62 166.28 54.62 o -4 12 0 1742.59 1856.12 91.52 o -3 12 0 5422.31 5538.81 186.50 o -2 12 0 4526.38 4171.93 151.29 o -1 12 0 48.68 164.36 47.68 o 0 12 0 1234.10 1131.22 66.58 o 1 12 0 35.88 22.46 20.01 o 2 12 0 7438.39 8254.87 312.95 o 3 12 0 264.61 318.55 71.04 o 4 12 0 26.54 110.66 53.09 o 5 12 0 2949.40 2886.28 160.48 o 6 12 0 780.57 657.85 91.29 o -4 13 0 755.11 722.12 71.22 o -3 13 0 814.11 620.28 61.88 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