#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180774 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/05/2010511.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_2010511_Fobs loop_ _publ_author_name 'Friedrichs, Steffi' 'Jones, Peter G.' _publ_section_title ; Polysulfonylamines. CXX. Bis(tetrahydrothiophene-S)gold(I) benzene-1,2-disulfonimidate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 56 _journal_page_last 57 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.992 _cell_angle_gamma 90.000 _cell_length_a 10.6943 _cell_length_b 11.7250 _cell_length_c 16.3739 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file bm1354Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\SF\EFRAFA in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.11 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 91252.17 92463.51 1552.50 o 4 0 0 31413.92 31799.09 789.34 o 6 0 0 33813.89 32652.71 695.69 o 8 0 0 31776.99 32561.73 861.92 o 10 0 0 5950.13 5681.44 676.63 o 3 1 0 147105.66 147793.16 886.15 o 5 1 0 69841.05 71876.55 1339.26 o 7 1 0 29855.96 30292.79 2169.76 o 9 1 0 7373.67 7888.38 740.71 o 11 1 0 6281.97 5565.79 953.95 o 0 2 0 132735.34 127245.16 830.49 o 2 2 0 104445.14 107331.88 1578.69 o 4 2 0 84786.88 85628.06 1855.52 o 6 2 0 41966.35 42085.62 942.72 o 8 2 0 7176.81 7673.79 624.21 o 10 2 0 6694.53 6949.83 716.73 o 1 3 0 183086.63 181525.16 888.76 o 3 3 0 79087.45 81631.23 768.67 o 5 3 0 20913.51 21085.29 562.98 o 7 3 0 33965.54 33154.17 826.94 o 9 3 0 16580.24 16354.05 783.00 o 11 3 0 2525.01 3112.41 702.69 o 0 4 0 48456.87 49246.05 815.53 o 2 4 0 129962.63 131747.48 1492.64 o 4 4 0 98608.33 97407.26 1260.70 o 6 4 0 25082.15 24213.51 1092.36 o 8 4 0 5985.41 5448.86 615.51 o 10 4 0 5907.19 5355.58 719.51 o 1 5 0 38676.40 38153.48 584.44 o 3 5 0 68512.48 68607.59 931.50 o 5 5 0 40679.11 38614.00 812.08 o 7 5 0 15223.66 15053.83 719.28 o 9 5 0 8457.99 8040.57 1062.43 o 0 6 0 114240.20 114862.57 1391.64 o 2 6 0 59058.84 61968.62 796.21 o 4 6 0 20826.75 22182.41 621.21 o 6 6 0 10608.27 11003.36 655.96 o 8 6 0 13293.69 12755.90 732.04 o 10 6 0 2227.04 1900.80 1133.51 o 1 7 0 45025.06 45474.99 748.59 o 3 7 0 33533.55 34026.03 719.28 o 5 7 0 30694.11 29904.55 838.54 o 7 7 0 7726.90 6743.06 669.11 o 9 7 0 5335.42 5067.52 716.85 o 0 8 0 17049.61 18607.56 845.46 o 2 8 0 37710.39 37288.49 785.52 o 4 8 0 20095.16 20047.89 808.05 o 6 8 0 17826.11 17998.71 1103.58 o 8 8 0 3451.06 3922.98 666.54 o 1 9 0 40776.70 40158.05 867.60 o 3 9 0 4678.80 4118.62 570.20 o 5 9 0 6281.52 6566.98 611.24 o 7 9 0 8120.18 8967.97 830.49 o 0 10 0 11959.92 13332.80 980.13 o 2 10 0 15157.75 15437.31 724.80 o 4 10 0 13087.03 12610.52 699.78 o 6 10 0 4709.30 4190.78 924.02 o 1 11 0 7163.30 6970.87 626.91 o 3 11 0 8874.58 9107.05 682.42 o 5 11 0 9279.50 7792.08 730.03 o 7 11 0 3004.93 2792.63 650.48 o 0 12 0 14319.37 14649.62 1137.25 o 2 12 0 6266.00 5877.46 671.90 o 4 12 0 1773.99 1754.73 639.56 o 1 13 0 1545.78 2105.79 663.57 o 3 13 0 6417.31 6192.60 737.67 o -11 1 1 3.39 445.99 841.72 o -9 1 1 1540.83 1622.63 544.62 o -7 1 1 4168.14 4167.70 510.02 o -5 1 1 129.02 78.45 348.69 o -3 1 1 4516.75 4296.75 372.73 o 1 1 1 9624.84 9900.96 277.71 o 3 1 1 108.40 218.63 298.60 o 5 1 1 1219.94 1176.33 367.66 o 7 1 1 1957.52 869.50 673.37 o 9 1 1 1455.82 1301.60 548.31 o 11 1 1 24.15 115.22 630.64 o -10 2 1 366.10 -151.92 602.30 o -8 2 1 682.70 697.40 983.87 o -6 2 1 2458.77 2511.21 428.53 o -4 2 1 5586.59 5275.77 380.92 o -2 2 1 10544.54 10669.92 419.38 o 0 2 1 4253.97 5035.34 276.81 o 2 2 1 3361.96 3329.99 338.47 o 4 2 1 8298.54 7883.63 420.37 o 6 2 1 1133.06 1216.88 444.03 o 8 2 1 873.48 1123.57 537.69 o 10 2 1 153.81 -270.57 595.30 o -11 3 1 386.49 420.65 632.07 o -9 3 1 26.72 -65.65 539.56 o -7 3 1 1284.69 1390.10 502.27 o -5 3 1 1826.29 1618.46 380.92 o -3 3 1 9413.78 9517.71 523.73 o -1 3 1 2245.29 2194.35 342.79 o 1 3 1 2115.56 1764.51 343.40 o 3 3 1 3995.92 3625.64 348.09 o 5 3 1 2101.64 2173.47 475.10 o 7 3 1 101.20 411.35 506.57 o 9 3 1 76.92 83.83 544.85 o -10 4 1 1614.64 2077.77 645.18 o -8 4 1 12411.88 12305.69 716.73 o -6 4 1 4607.37 5236.59 628.48 o -4 4 1 709.43 874.98 388.82 o -2 4 1 103.28 292.24 311.60 o 0 4 1 57913.90 58445.99 618.92 o 2 4 1 2387.64 2319.77 430.21 o 4 4 1 74.00 239.87 353.99 o 6 4 1 589.06 524.74 469.43 o 8 4 1 9392.49 8743.82 736.97 o 10 4 1 1092.42 1047.08 837.98 o -9 5 1 169.26 196.62 576.38 o -7 5 1 671.34 735.93 550.14 o -5 5 1 12437.57 11491.75 590.77 o -3 5 1 43657.43 44290.11 690.40 o -1 5 1 5178.61 5244.08 369.32 o 1 5 1 3638.25 3739.57 364.93 o 3 5 1 19016.35 19181.64 557.98 o 5 5 1 14631.42 13749.23 589.02 o 7 5 1 81.90 294.73 526.23 o 9 5 1 45.61 589.78 552.69 o -10 6 1 1752.44 2804.26 667.98 o -8 6 1 3425.73 3483.70 600.32 o -6 6 1 6083.99 6107.60 629.51 o -4 6 1 8638.07 7838.93 494.64 o -2 6 1 11546.20 11358.76 449.32 o 0 6 1 9570.03 9607.58 444.31 o 2 6 1 8016.66 8001.81 436.44 o 4 6 1 2117.29 2346.60 475.79 o 6 6 1 5746.28 5977.75 953.95 o 8 6 1 1823.10 1377.72 541.04 o 10 6 1 505.30 710.16 669.11 o -9 7 1 5532.33 5177.04 718.58 o -7 7 1 7866.13 6724.66 668.48 o -5 7 1 3695.37 4215.99 547.55 o -3 7 1 2697.42 2526.82 436.73 o -1 7 1 26990.10 26658.38 811.79 o 1 7 1 20284.53 20207.44 574.00 o 3 7 1 4030.09 3335.05 489.35 o 5 7 1 395.23 533.60 537.69 o 7 7 1 4860.15 4711.14 610.21 o 9 7 1 2741.50 3459.53 663.82 o -8 8 1 1447.26 1733.70 627.17 o -6 8 1 8502.42 8109.88 650.15 o -4 8 1 25861.97 25639.70 1256.96 o -2 8 1 16963.26 16509.14 626.51 o 0 8 1 1820.65 2038.34 452.13 o 2 8 1 11767.14 12090.03 581.96 o 4 8 1 16285.61 16444.34 693.00 o 6 8 1 6612.05 5879.88 665.89 o 8 8 1 289.28 -68.66 613.63 o -9 9 1 2095.62 3134.93 1032.51 o -7 9 1 6630.17 6383.75 1148.48 o -5 9 1 6872.25 7494.77 603.67 o -3 9 1 12336.93 12520.74 800.57 o -1 9 1 23281.56 22163.12 721.44 o 1 9 1 18018.97 17185.00 1010.06 o 3 9 1 8073.13 9219.63 616.19 o 5 9 1 4247.21 4596.79 543.00 o 7 9 1 2838.25 3274.89 640.15 o -8 10 1 7950.80 7441.38 816.76 o -6 10 1 6555.82 6459.08 658.65 o -4 10 1 7288.16 6738.71 604.92 o -2 10 1 5816.99 5899.95 953.95 o 0 10 1 14223.40 14207.16 694.48 o 2 10 1 5881.99 6255.32 613.09 o 4 10 1 3454.82 3197.73 584.44 o 6 10 1 2736.97 2625.73 626.11 o -7 11 1 2486.82 2423.00 673.28 o -5 11 1 10781.87 10546.35 753.89 o -3 11 1 13842.68 14429.85 738.01 o -1 11 1 9301.70 9614.73 658.53 o 1 11 1 6403.30 6546.93 725.75 o 3 11 1 11615.98 12071.39 732.38 o 5 11 1 6820.98 6862.44 1092.36 o -6 12 1 7432.93 7652.92 788.07 o -4 12 1 7122.68 7224.79 733.33 o -2 12 1 10940.66 9643.88 730.03 o 0 12 1 9912.21 11334.63 721.79 o 2 12 1 8485.87 8296.17 1286.89 o 4 12 1 3920.90 2716.42 666.54 o -3 13 1 5474.93 5583.09 845.46 o -1 13 1 11066.56 10635.95 800.87 o 1 13 1 9341.84 9651.24 754.55 o 3 13 1 4542.54 4604.83 711.56 o -10 0 2 11159.44 10748.96 753.55 o -8 0 2 57510.95 56216.94 1065.56 o -6 0 2 33758.25 33304.70 1144.73 o -4 0 2 40919.24 42116.64 613.63 o -2 0 2 182911.00 173147.75 798.87 o 2 0 2 122157.53 124184.98 837.98 o 4 0 2 14306.46 13708.23 462.72 o 6 0 2 3639.45 2959.62 486.64 o 8 0 2 18850.63 18585.20 753.89 o 10 0 2 4886.46 5311.57 697.39 o -11 1 2 13783.15 13438.51 1283.15 o -9 1 2 20958.22 22061.20 1155.96 o -7 1 2 32095.18 32474.63 1309.34 o -5 1 2 86696.10 87464.94 912.60 o -3 1 2 133045.13 132953.34 867.21 o -1 1 2 34023.78 33908.14 391.39 o 1 1 2 5245.49 5451.26 322.72 o 3 1 2 30025.96 30343.04 513.10 o 5 1 2 53958.19 55635.03 806.79 o 7 1 2 5621.11 5842.95 564.23 o 9 1 2 6490.41 7565.53 669.63 o -10 2 2 12150.07 10458.09 775.05 o -8 2 2 21888.94 22199.41 1118.55 o -6 2 2 41000.65 40120.87 761.78 o -4 2 2 70632.27 70711.78 769.10 o -2 2 2 125436.95 127536.63 2742.13 o 0 2 2 12456.00 12123.70 372.84 o 2 2 2 46446.09 47841.47 1249.48 o 4 2 2 22146.97 20962.02 528.73 o 6 2 2 15636.06 15851.80 618.72 o 8 2 2 5389.69 4915.27 587.18 o 10 2 2 3326.96 3424.98 632.20 o -11 3 2 5892.58 6177.81 761.34 o -9 3 2 26565.32 28890.24 1380.42 o -7 3 2 45577.71 44374.55 894.05 o -5 3 2 63001.75 62284.95 942.72 o -3 3 2 8839.66 8192.40 425.27 o -1 3 2 128064.73 126055.67 2094.94 o 1 3 2 117029.37 116940.68 1328.04 o 3 3 2 16980.25 16953.86 473.48 o 5 3 2 3339.42 3617.41 433.73 o 7 3 2 17211.68 17765.90 721.44 o 9 3 2 9980.10 10621.43 743.19 o -10 4 2 10851.02 11494.24 811.05 o -8 4 2 13845.42 13761.90 722.03 o -6 4 2 44034.51 45599.56 872.50 o -4 4 2 73097.82 73528.34 1219.56 o -2 4 2 58977.00 60293.43 931.50 o 0 4 2 53725.32 56681.01 1152.21 o 2 4 2 43766.97 45050.55 774.38 o 4 4 2 25006.77 25732.16 594.74 o 6 4 2 13038.62 13296.58 621.62 o 8 4 2 3596.27 3753.77 586.96 o 10 4 2 2786.48 3630.86 685.11 o -11 5 2 8023.83 7971.97 817.27 o -9 5 2 11955.16 12071.95 756.54 o -7 5 2 32336.10 32530.62 1036.25 o -5 5 2 40175.81 39391.29 795.16 o -3 5 2 46004.88 46368.32 1223.30 o -1 5 2 20409.18 21091.96 864.16 o 1 5 2 22017.20 21650.55 624.74 o 3 5 2 7090.04 6373.52 464.43 o 5 5 2 17836.72 18914.02 1167.18 o 7 5 2 10548.05 10506.21 646.13 o 9 5 2 4440.92 5507.21 677.12 o -10 6 2 5833.32 6599.73 792.73 o -8 6 2 17925.57 17935.47 823.01 o -6 6 2 20048.71 21357.64 765.84 o -4 6 2 23654.99 22469.78 640.09 o -2 6 2 19169.44 18221.93 860.42 o 0 6 2 82737.45 84428.72 1305.60 o 2 6 2 21284.91 20308.02 566.50 o 4 6 2 5290.93 5491.20 909.05 o 6 6 2 3091.29 3090.19 722.01 o 8 6 2 6348.43 6048.74 639.89 o -9 7 2 9117.98 8622.09 769.96 o -7 7 2 16213.08 14811.16 773.34 o -5 7 2 25463.28 25759.59 772.20 o -3 7 2 41366.57 39967.53 780.34 o -1 7 2 17886.48 18119.99 560.12 o 1 7 2 10427.99 9988.73 507.89 o 3 7 2 20353.95 19453.18 699.56 o 5 7 2 9952.73 9381.09 657.38 o 7 7 2 4090.13 3118.24 565.79 o 9 7 2 2411.68 2700.98 666.04 o -8 8 2 6940.02 6693.01 762.16 o -6 8 2 14677.55 15424.96 729.57 o -4 8 2 27495.78 25629.13 780.34 o -2 8 2 26558.23 26374.96 697.39 o 0 8 2 7334.06 7113.66 531.22 o 2 8 2 6275.97 6132.92 547.55 o 4 8 2 13263.58 13973.59 703.64 o 6 8 2 7032.81 6304.73 736.97 o 8 8 2 1233.71 703.30 629.57 o -9 9 2 7894.54 7304.47 831.73 o -7 9 2 11388.99 12785.19 1167.18 o -5 9 2 4694.02 4811.97 592.47 o -3 9 2 8651.97 8810.14 610.63 o -1 9 2 19527.69 21029.34 705.56 o 1 9 2 11042.33 11006.32 654.67 o 3 9 2 6311.82 6627.13 623.68 o 5 9 2 261.90 175.50 583.59 o 7 9 2 4003.71 5192.16 666.04 o -8 10 2 2314.81 1990.19 689.73 o -6 10 2 6050.34 6600.37 661.32 o -4 10 2 13798.39 13817.55 708.40 o -2 10 2 10197.38 10955.28 905.31 o 0 10 2 3868.65 4120.39 987.61 o 2 10 2 4116.66 4553.22 565.79 o 4 10 2 8671.88 8215.46 676.94 o 6 10 2 1268.51 592.25 601.38 o -7 11 2 6111.46 5663.74 737.33 o -5 11 2 6262.35 6606.32 679.82 o -3 11 2 10638.22 11433.63 708.87 o -1 11 2 2955.94 3451.34 613.52 o 1 11 2 2372.45 2156.82 547.09 o 3 11 2 2652.45 3508.95 626.91 o 5 11 2 3551.28 2666.03 677.12 o -6 12 2 3213.68 3767.49 774.38 o -4 12 2 971.13 975.57 609.67 o -2 12 2 2407.67 2032.81 608.13 o 0 12 2 11518.43 11820.14 743.19 o 2 12 2 2780.16 3133.55 637.36 o 4 12 2 101.49 38.21 595.03 o -3 13 2 2837.54 3329.83 690.28 o -1 13 2 805.34 788.52 610.90 o 1 13 2 865.15 460.14 613.70 o 3 13 2 1677.03 1801.10 687.71 o -11 1 3 35.22 -213.90 636.18 o -9 1 3 2393.20 2151.07 589.73 o -7 1 3 1399.81 1501.58 467.65 o -5 1 3 3122.79 3340.00 417.85 o -3 1 3 6948.49 6849.96 621.00 o -1 1 3 5340.40 5393.99 430.21 o 1 1 3 2129.03 1910.68 351.55 o 3 1 3 1658.72 2207.88 381.58 o 5 1 3 2357.24 2441.40 412.56 o 7 1 3 2004.89 1676.58 534.63 o 9 1 3 739.54 867.27 744.45 o -12 2 3 363.69 501.29 1010.06 o -10 2 3 254.79 254.70 555.88 o -8 2 3 13.63 -97.82 531.68 o -6 2 3 19.20 181.63 383.32 o -4 2 3 3603.87 3615.16 512.51 o -2 2 3 10591.87 11155.51 478.84 o 0 2 3 901.15 706.25 372.84 o 2 2 3 377.26 532.08 322.59 o 4 2 3 1827.68 1729.99 366.29 o 6 2 3 1455.92 1061.71 489.18 o 8 2 3 37.36 198.72 504.62 o 10 2 3 7.95 -101.37 626.11 o -11 3 3 367.34 400.28 629.57 o -9 3 3 320.82 613.59 568.57 o -7 3 3 139.90 658.41 470.86 o -5 3 3 1221.24 1074.12 420.77 o -3 3 3 2669.92 2752.28 418.99 o -1 3 3 2493.01 2422.10 355.67 o 1 3 3 1628.48 1890.61 352.17 o 3 3 3 370.06 421.35 351.55 o 5 3 3 1208.60 830.76 441.73 o 7 3 3 549.84 144.65 523.04 o 9 3 3 77.98 381.37 573.86 o -10 4 3 1278.87 1561.27 637.49 o -8 4 3 11241.19 11304.16 727.43 o -6 4 3 5863.49 5742.09 538.93 o -4 4 3 85.13 94.54 388.82 o -2 4 3 135.30 125.73 324.56 o 0 4 3 9817.68 9825.12 406.93 o 2 4 3 6590.31 5941.16 427.65 o 4 4 3 144.30 332.08 399.20 o 6 4 3 482.97 705.09 507.56 o 8 4 3 5723.96 5586.68 628.49 o -11 5 3 2460.40 2667.31 703.64 o -9 5 3 169.40 801.25 579.36 o -7 5 3 346.62 531.01 564.23 o -5 5 3 9121.57 9197.10 536.03 o -3 5 3 23346.50 25227.80 759.42 o -1 5 3 2192.23 2552.60 377.58 o 1 5 3 1794.41 1646.69 366.69 o 3 5 3 6878.20 6982.72 475.10 o 5 5 3 13823.48 13491.84 953.95 o 7 5 3 101.75 -25.50 505.06 o 9 5 3 43.71 -62.45 722.01 o -10 6 3 1137.63 549.13 670.34 o -8 6 3 3768.18 4121.27 620.99 o -6 6 3 4156.38 3448.16 588.45 o -4 6 3 2641.97 2575.97 439.11 o -2 6 3 7183.55 7115.94 419.97 o 0 6 3 3850.68 3906.85 401.66 o 2 6 3 2455.45 1920.91 414.35 o 4 6 3 2068.52 2015.47 504.23 o 6 6 3 2859.42 3367.48 624.74 o 8 6 3 2060.87 1971.82 625.57 o -9 7 3 4983.84 4698.68 705.56 o -7 7 3 4458.68 4652.91 635.97 o -5 7 3 5886.67 6023.65 584.44 o -3 7 3 206.44 578.45 422.35 o -1 7 3 10598.21 11005.83 531.22 o 1 7 3 9469.80 9395.45 520.13 o 3 7 3 3989.16 4118.19 556.02 o 5 7 3 211.21 658.34 540.71 o 7 7 3 3038.97 2623.22 642.00 o -10 8 3 2791.84 2282.64 781.79 o -8 8 3 1015.79 1046.97 628.51 o -6 8 3 6874.34 7114.88 632.20 o -4 8 3 15184.46 14433.29 897.83 o -2 8 3 9589.44 10182.94 565.42 o 0 8 3 339.47 535.13 454.15 o 2 8 3 3054.50 2637.01 531.20 o 4 8 3 14535.29 15005.56 750.77 o 6 8 3 4062.65 4104.79 603.67 o 8 8 3 650.09 1046.34 596.71 o -9 9 3 2391.45 1578.69 713.69 o -7 9 3 5075.23 5546.87 677.23 o -5 9 3 2573.80 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