#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200837.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_2200837_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Terroba, Raquel' 'Fern\'andez, Eduardo' 'Laguna, Mariano' _publ_section_title ; Tris(pentafluorophenyl)[2-(diphenylphosphino)thiophenol-\kP]gold(III) dichloromethane solvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m90 _journal_page_last m92 _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 100.637 _cell_angle_beta 94.411 _cell_angle_gamma 106.839 _cell_length_a 10.0567 _cell_length_b 12.8880 _cell_length_c 15.2365 _exptl_crystal_F_000 1036.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file bt6109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' turbio in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.45 _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 2 0 0 14133.87 13850.25 137.47 o 3 0 0 10806.16 10625.23 191.41 o 4 0 0 27225.94 27782.91 330.62 o 5 0 0 2515.50 2512.75 121.81 o 6 0 0 2375.75 2011.59 114.85 o 7 0 0 49.16 135.73 55.68 o 8 0 0 2338.71 2269.13 142.69 o 9 0 0 1640.41 1886.30 135.73 o 10 0 0 965.44 1030.16 114.85 o 11 0 0 509.39 567.28 93.97 o -11 1 0 1492.82 1597.44 139.21 o -10 1 0 3013.11 2989.54 180.97 o -9 1 0 3568.40 3515.06 177.49 o -8 1 0 1994.11 2314.37 142.69 o -7 1 0 3899.91 3727.36 160.09 o -6 1 0 407.41 501.16 66.12 o -5 1 0 13529.88 13517.33 247.10 o -4 1 0 6222.50 6748.22 156.61 o -3 1 0 2059.19 2669.36 114.85 o -2 1 0 1476.06 1470.77 62.64 o 1 1 0 12532.07 12888.52 84.87 o 2 1 0 6120.77 6546.84 81.21 o 3 1 0 40140.46 40384.93 365.43 o 4 1 0 12494.63 12403.64 215.78 o 5 1 0 8947.57 8185.57 198.37 o 6 1 0 3136.47 3080.03 139.21 o 7 1 0 1542.11 1433.87 114.85 o 8 1 0 2153.67 2491.87 149.65 o 9 1 0 669.66 605.57 93.97 o 10 1 0 267.33 250.58 69.61 o 11 1 0 405.66 313.22 76.57 o -11 2 0 642.61 661.25 111.37 o -10 2 0 1930.76 2377.02 160.09 o -9 2 0 2534.48 2794.65 156.61 o -8 2 0 4592.39 4593.94 184.45 o -7 2 0 799.99 636.89 80.05 o -6 2 0 11591.10 12299.24 250.58 o -5 2 0 7316.67 7607.85 177.49 o -4 2 0 10253.98 9953.54 174.01 o -3 2 0 992.25 894.43 52.20 o -2 2 0 3725.21 3781.00 90.49 o -1 2 0 3.59 -8.70 9.84 o 0 2 0 2571.66 2626.00 39.37 o 1 2 0 249.59 288.78 60.90 o 2 2 0 4190.99 4145.23 66.44 o 3 2 0 18992.59 19691.31 236.66 o 4 2 0 25355.35 25280.60 309.74 o 5 2 0 3978.62 3824.80 135.73 o 6 2 0 1825.47 1767.97 111.37 o 7 2 0 3272.02 3278.40 156.61 o 8 2 0 2776.10 3059.15 163.57 o 9 2 0 1688.94 1865.42 142.69 o 10 2 0 1934.41 1820.18 153.13 o -11 3 0 1506.69 1569.60 142.69 o -10 3 0 976.63 1232.01 118.33 o -9 3 0 5188.18 4948.93 201.86 o -8 3 0 69.96 107.89 52.20 o -7 3 0 3251.05 3455.90 142.69 o -6 3 0 789.79 877.03 73.09 o -5 3 0 15609.34 14387.39 233.18 o -4 3 0 172.00 226.22 38.28 o -3 3 0 3473.97 3438.50 87.01 o -2 3 0 17206.22 17160.57 222.74 o -1 3 0 61512.81 57827.99 511.60 o 0 3 0 414.62 659.19 45.48 o 1 3 0 2243.96 2227.66 56.44 o 2 3 0 15036.18 14892.39 133.97 o 3 3 0 16138.91 16311.98 222.74 o 4 3 0 2839.34 2418.78 100.93 o 5 3 0 2626.96 2307.41 111.37 o 6 3 0 2181.69 2317.85 121.81 o 7 3 0 3568.47 3755.20 163.57 o 8 3 0 5403.89 4987.21 205.34 o 9 3 0 1511.12 1412.99 125.29 o 10 3 0 1423.27 1496.51 139.21 o -11 4 0 836.48 1197.21 121.81 o -10 4 0 3435.64 3264.48 177.49 o -9 4 0 305.81 257.54 66.12 o -8 4 0 5095.58 4966.33 187.93 o -7 4 0 535.08 501.16 66.12 o -6 4 0 20944.83 21845.59 327.14 o -5 4 0 79.19 118.33 41.76 o -4 4 0 8829.65 8989.51 160.09 o -3 4 0 4444.07 4607.86 107.89 o -2 4 0 81479.34 78677.20 307.61 o -1 4 0 1566.72 1609.85 36.91 o 0 4 0 10745.08 10628.71 95.98 o 1 4 0 2290.57 2247.64 50.46 o 2 4 0 11866.51 12536.99 126.72 o 3 4 0 1953.55 2015.07 87.01 o 4 4 0 5462.54 5063.78 146.17 o 5 4 0 300.10 393.27 59.16 o 6 4 0 3019.50 2940.82 139.21 o 7 4 0 3575.54 3936.17 205.34 o 8 4 0 722.50 640.37 93.97 o 9 4 0 571.96 602.08 90.49 o -11 5 0 1821.52 1670.52 142.69 o -10 5 0 509.92 515.08 83.53 o -9 5 0 4184.33 4078.86 180.97 o -8 5 0 6.81 -13.92 41.76 o -7 5 0 7805.26 7976.75 212.30 o -6 5 0 388.94 410.67 55.68 o -5 5 0 4186.66 4071.90 121.81 o -4 5 0 358.03 306.26 41.76 o -3 5 0 13825.26 12932.64 174.01 o -2 5 0 2117.22 1870.56 55.68 o -1 5 0 20916.84 20606.04 170.53 o 0 5 0 1299.12 1162.00 38.08 o 1 5 0 1084.11 880.00 40.55 o 2 5 0 9307.61 9595.08 167.05 o 3 5 0 7607.75 7465.16 163.57 o 4 5 0 3514.00 3595.11 132.25 o 5 5 0 2710.47 2672.84 132.25 o 6 5 0 4698.74 4611.34 180.97 o 7 5 0 500.59 400.23 80.05 o 8 5 0 1403.76 1496.51 125.29 o 9 5 0 945.21 960.55 114.85 o -11 6 0 326.51 334.10 83.53 o -10 6 0 4569.47 4795.80 222.74 o -9 6 0 58.56 222.74 52.20 o -8 6 0 6108.45 6518.53 212.30 o -7 6 0 29.05 -3.48 41.76 o -6 6 0 6353.24 6358.43 170.53 o -5 6 0 141.54 139.21 34.80 o -4 6 0 4068.69 3970.98 111.37 o -3 6 0 1257.62 1249.41 62.64 o -2 6 0 5527.48 5731.82 160.09 o -1 6 0 1606.02 1472.82 46.76 o 0 6 0 1575.05 1242.24 44.30 o 1 6 0 141.26 126.32 33.06 o 2 6 0 9214.13 9066.08 174.01 o 3 6 0 4480.93 4527.82 135.73 o 4 6 0 684.21 598.60 69.61 o 5 6 0 979.88 1099.76 90.49 o 6 6 0 1412.41 1562.64 118.33 o 7 6 0 2341.38 2373.54 149.65 o 8 6 0 1221.89 1019.72 114.85 o -11 7 0 2391.12 2439.66 180.97 o -10 7 0 86.31 135.73 59.16 o -9 7 0 788.44 689.09 87.01 o -8 7 0 0.44 -20.88 38.28 o -7 7 0 10684.85 9936.14 240.14 o -6 7 0 64.59 73.09 38.28 o -5 7 0 7081.19 6629.89 160.09 o -4 7 0 1937.83 1952.43 83.53 o -3 7 0 20147.71 20411.72 261.02 o -2 7 0 1033.92 930.61 40.55 o -1 7 0 5716.43 5758.81 97.45 o 0 7 0 3012.26 3072.13 70.10 o 1 7 0 10422.53 10792.42 132.89 o 2 7 0 4855.18 4740.11 139.21 o 3 7 0 522.71 602.08 59.16 o 4 7 0 1015.85 1089.32 87.01 o 5 7 0 2779.13 3048.71 149.65 o 6 7 0 4516.92 4346.84 187.93 o 7 7 0 543.94 459.39 76.57 o 8 7 0 1154.06 1089.32 121.81 o -11 8 0 151.91 31.32 66.12 o -10 8 0 2019.42 1809.73 139.21 o -9 8 0 370.47 428.07 73.09 o -8 8 0 3484.13 3417.61 153.13 o -7 8 0 1885.22 1632.24 104.41 o -6 8 0 3747.08 3964.02 142.69 o -5 8 0 808.50 810.90 66.12 o -4 8 0 11426.97 11067.22 201.86 o -3 8 0 1058.32 988.39 59.16 o -2 8 0 9816.16 9564.52 154.87 o -1 8 0 2160.67 2254.33 127.03 o 0 8 0 7118.83 6944.91 110.74 o 1 8 0 6743.39 6326.18 182.71 o 2 8 0 3913.13 3887.45 132.25 o 3 8 0 1702.20 1774.93 104.41 o 4 8 0 986.96 929.23 83.53 o 5 8 0 2524.73 2735.48 149.65 o 6 8 0 255.53 281.90 62.64 o 7 8 0 1136.05 1033.64 114.85 o -11 9 0 1503.98 1545.24 142.69 o -10 9 0 3.51 -45.24 45.24 o -9 9 0 2956.36 2947.78 163.57 o -8 9 0 383.33 389.79 69.61 o -7 9 0 1280.76 1399.06 97.45 o -6 9 0 124.06 267.98 48.72 o -5 9 0 3059.06 3076.55 121.81 o -4 9 0 1916.07 1788.85 90.49 o -3 9 0 8973.86 8575.36 180.97 o -2 9 0 1790.01 1617.80 60.25 o -1 9 0 4737.02 4825.43 130.51 o 0 9 0 5843.85 5454.28 280.16 o 1 9 0 4066.73 3967.65 186.19 o 2 9 0 5701.36 5881.64 174.01 o 3 9 0 3210.62 3316.69 142.69 o 4 9 0 2149.42 1997.67 125.29 o 5 9 0 479.06 532.48 80.05 o 6 9 0 2092.23 2303.93 149.65 o -10 10 0 1121.63 943.15 111.37 o -9 10 0 114.13 149.65 55.68 o -8 10 0 3020.29 2892.10 146.17 o -7 10 0 463.07 532.48 69.61 o -6 10 0 3366.15 3261.00 135.73 o -5 10 0 88.51 83.53 34.80 o -4 10 0 3281.16 3177.48 118.33 o -3 10 0 1882.47 1997.67 93.97 o -2 10 0 3060.75 3012.70 84.87 o -1 10 0 567.37 505.19 48.72 o 0 10 0 2343.13 2359.83 76.29 o 1 10 0 2875.97 2711.83 133.99 o 2 10 0 879.81 925.75 80.05 o 3 10 0 3674.12 3810.88 160.09 o 4 10 0 568.93 640.37 87.01 o 5 10 0 2780.72 2780.73 167.05 o 6 10 0 68.77 10.44 52.20 o -10 11 0 127.43 24.36 59.16 o -9 11 0 1567.60 1343.38 118.33 o -8 11 0 390.75 264.50 62.64 o -7 11 0 2919.08 2940.82 142.69 o -6 11 0 1093.86 1131.08 90.49 o -5 11 0 2166.57 2220.41 114.85 o -4 11 0 119.28 240.14 48.72 o -3 11 0 1482.92 1468.67 90.49 o -2 11 0 766.43 781.13 51.68 o -1 11 0 4436.99 4319.06 107.03 o 0 11 0 3246.18 3095.23 94.72 o 1 11 0 774.45 743.24 54.14 o 2 11 0 1843.62 1816.70 114.85 o 3 11 0 516.59 535.96 76.57 o 4 11 0 2879.61 3167.04 174.01 o 5 11 0 83.10 10.44 55.68 o -9 12 0 84.72 83.53 62.64 o -8 12 0 2452.57 2352.66 146.17 o -7 12 0 675.27 567.28 73.09 o -6 12 0 2538.82 2564.95 132.25 o -5 12 0 1297.58 1346.86 97.45 o -4 12 0 4242.12 4179.79 156.61 o -3 12 0 1349.77 1517.39 93.97 o -2 12 0 2294.27 2450.22 87.34 o -1 12 0 5089.34 4986.25 180.97 o 0 12 0 448.38 391.54 44.30 o 1 12 0 1698.94 1879.50 81.21 o 2 12 0 672.45 622.97 76.57 o 3 12 0 1690.00 1774.93 128.77 o -8 13 0 633.83 616.01 83.53 o -7 13 0 1368.79 1451.27 114.85 o -6 13 0 430.79 358.47 62.64 o -5 13 0 2709.96 2523.19 135.73 o -4 13 0 1614.18 1566.12 104.41 o -3 13 0 1639.18 1604.40 104.41 o -2 13 0 1603.56 1578.48 77.49 o -1 13 0 920.61 879.85 93.97 o 0 13 0 2093.12 2106.91 89.80 o 1 13 0 742.54 875.90 78.31 o 2 13 0 1850.90 1848.02 135.73 o -7 14 0 428.08 341.07 69.61 o -6 14 0 2071.58 2067.27 132.25 o -5 14 0 1665.10 1674.00 114.85 o -4 14 0 265.01 299.30 62.64 o -3 14 0 444.55 424.59 66.12 o -2 14 0 1076.43 1118.76 70.10 o -1 14 0 1777.41 1937.09 90.95 o 0 14 0 139.11 146.11 38.08 o -4 15 0 807.50 650.81 83.53 o -3 15 0 850.41 1054.52 97.45 o 2 -15 1 415.27 384.11 49.03 o 3 -15 1 664.81 581.20 76.57 o 4 -15 1 176.32 194.89 55.68 o 5 -15 1 2258.92 2345.69 139.21 o -1 -14 1 628.74 677.69 63.84 o 0 -14 1 1453.09 1453.36 83.67 o 1 -14 1 158.75 110.50 93.97 o 2 -14 1 1535.54 1492.04 78.63 o 3 -14 1 1008.59 1134.56 97.45 o 4 -14 1 1665.62 1628.76 111.37 o 5 -14 1 1247.90 1357.30 104.41 o 6 -14 1 1215.54 1047.56 97.45 o 7 -14 1 1189.13 1158.93 111.37 o -2 -13 1 693.44 696.05 90.49 o -1 -13 1 1245.51 1376.41 193.15 o 0 -13 1 112.65 78.55 71.35 o 1 -13 1 3555.30 3564.73 214.04 o 2 -13 1 1480.68 1436.73 72.57 o 3 -13 1 1211.86 1172.85 90.49 o 4 -13 1 1290.45 1099.76 90.49 o 5 -13 1 1040.11 894.43 83.53 o 6 -13 1 2306.71 2324.81 132.25 o 7 -13 1 196.17 191.41 59.16 o 8 -13 1 1178.22 1294.66 111.37 o 9 -13 1 333.86 337.59 76.57 o -4 -12 1 1782.09 2143.84 153.13 o -3 -12 1 307.58 386.31 76.57 o -2 -12 1 1969.83 2035.95 125.29 o -1 -12 1 317.05 328.46 45.48 o 0 -12 1 2780.41 2806.78 140.95 o 1 -12 1 2906.91 2832.63 94.72 o 2 -12 1 1512.25 1560.08 71.37 o 3 -12 1 1189.82 1423.43 93.97 o 4 -12 1 3280.22 2926.90 132.25 o 5 -12 1 3135.20 2902.54 132.25 o 6 -12 1 1594.33 1621.80 111.37 o 7 -12 1 2337.37 2363.10 135.73 o 8 -12 1 959.08 1106.72 111.37 o 9 -12 1 2892.21 2613.67 163.57 o -5 -11 1 2095.54 2237.81 153.13 o -4 -11 1 13.22 104.41 48.72 o -3 -11 1 3067.62 3024.35 153.13 o -2 -11 1 1142.26 1051.04 93.97 o -1 -11 1 2627.52 2740.62 170.53 o 0 -11 1 1810.37 1841.06 73.83 o 1 -11 1 917.29 1008.26 57.42 o 2 -11 1 1240.93 1128.80 85.27 o 3 -11 1 1776.68 1761.01 97.45 o 4 -11 1 1138.52 1301.62 83.53 o 5 -11 1 801.97 856.14 73.09 o 6 -11 1 2844.95 3013.90 135.73 o 7 -11 1 1791.64 1580.04 107.89 o 8 -11 1 3479.42 3588.15 170.53 o 9 -11 1 164.33 247.10 66.12 o 10 -11 1 2117.39 2032.47 153.13 o -6 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18.99 24.36 34.80 o 8 -9 1 9150.86 9716.88 254.06 o 9 -9 1 1214.64 1197.21 111.37 o 10 -9 1 769.75 772.62 97.45 o 11 -9 1 3.67 111.37 59.16 o -7 -8 1 288.34 285.38 73.09 o -6 -8 1 6040.69 5947.76 229.70 o -5 -8 1 2302.80 2317.85 135.73 o -4 -8 1 2729.09 2815.53 139.21 o -3 -8 1 2894.52 3153.12 135.73 o -2 -8 1 4708.29 4788.84 149.65 o -1 -8 1 11591.93 11694.67 150.12 o 0 -8 1 8327.94 8028.21 119.34 o 1 -8 1 5442.08 5455.55 94.72 o 2 -8 1 2008.97 1995.06 59.06 o 3 -8 1 6729.23 6445.44 142.69 o 4 -8 1 1040.34 1058.00 66.12 o 5 -8 1 3422.97 3341.05 118.33 o 6 -8 1 3629.06 3668.19 135.73 o 7 -8 1 4087.91 4221.55 156.61 o 8 -8 1 536.66 616.01 76.57 o 9 -8 1 641.98 535.96 80.05 o 10 -8 1 4.54 38.28 45.24 o 11 -8 1 2551.92 2342.21 170.53 o -8 -7 1 508.30 452.43 80.05 o -7 -7 1 1383.10 1385.14 121.81 o -6 -7 1 57.53 153.13 55.68 o -5 -7 1 3370.49 3243.60 149.65 o -4 -7 1 815.27 977.95 80.05 o -3 -7 1 4109.81 4419.93 142.69 o -2 -7 1 3478.38 3504.62 118.33 o -1 -7 1 8079.65 8169.65 158.35 o 0 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