#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236846.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_2236846_Fobs loop_ _publ_author_name 'Von Eschwege, Karel G.' 'Swarts, Jannie C.' 'Aquino, Manuel A. S.' 'Cameron, T. Stanley' _publ_section_title ; (1,5-Diphenylthiocarbazonato-\kS)trimethyltin(IV) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1518 _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 101.012 _cell_angle_gamma 90.000 _cell_length_a 11.1058 _cell_length_b 7.2672 _cell_length_c 22.5024 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file cv5361Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Aqu43_in_P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.54 _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 29027.15 29291.54 229.24 o 4 0 0 443.58 376.37 18.69 o 6 0 0 22957.15 24391.90 270.72 o 8 0 0 1454.68 1523.76 48.82 o 10 0 0 1592.57 1484.79 56.74 o 12 0 0 2576.71 2657.86 107.59 o 14 0 0 292.67 285.60 38.63 o 1 1 0 3972.77 4165.73 39.45 o 2 1 0 42459.23 41388.89 314.20 o 3 1 0 1645.15 1685.52 35.33 o 4 1 0 15458.27 15129.16 201.39 o 5 1 0 6.21 9.86 8.92 o 6 1 0 1284.04 1392.94 38.38 o 7 1 0 3.72 -0.72 10.55 o 8 1 0 5187.24 4913.20 65.30 o 9 1 0 138.41 131.23 24.29 o 10 1 0 1659.48 1753.18 66.51 o 11 1 0 98.09 83.92 25.29 o 12 1 0 77.02 78.33 22.09 o 13 1 0 141.25 137.58 40.35 o 14 1 0 1085.11 1116.62 81.90 o 1 2 0 3.32 12.86 7.14 o 2 2 0 20.79 14.36 8.60 o 3 2 0 2850.72 2902.13 58.77 o 4 2 0 5293.54 5248.90 99.01 o 5 2 0 417.60 363.01 17.82 o 6 2 0 18746.40 18895.70 303.25 o 7 2 0 1.01 -12.35 12.35 o 8 2 0 890.10 882.20 45.37 o 9 2 0 65.59 53.90 16.41 o 10 2 0 821.52 788.46 49.15 o 11 2 0 12.81 29.57 12.94 o 12 2 0 1597.16 1609.83 64.83 o 13 2 0 70.72 112.14 29.72 o 1 3 0 3040.88 2926.24 53.67 o 2 3 0 14035.99 14770.22 148.68 o 3 3 0 0.00 37.75 8.81 o 4 3 0 7494.95 7290.51 132.79 o 5 3 0 3143.48 3227.55 80.97 o 6 3 0 2911.21 2723.28 76.17 o 7 3 0 2031.94 1983.60 50.36 o 8 3 0 6023.82 6126.29 144.50 o 9 3 0 0.06 9.05 15.04 o 10 3 0 2556.38 2647.12 101.93 o 11 3 0 222.04 202.94 31.48 o 12 3 0 153.41 153.67 36.22 o 13 3 0 744.14 741.69 58.55 o 0 4 0 15797.73 16178.54 236.14 o 1 4 0 951.87 862.87 27.77 o 2 4 0 16.14 31.68 10.29 o 3 4 0 3591.21 3725.67 85.76 o 4 4 0 1875.45 1944.18 57.33 o 5 4 0 201.35 197.70 22.28 o 6 4 0 5409.45 5355.80 140.14 o 7 4 0 293.47 302.44 33.48 o 8 4 0 27.23 46.28 13.27 o 9 4 0 1840.85 1813.33 55.85 o 10 4 0 404.14 359.44 42.51 o 11 4 0 626.19 629.21 50.02 o 12 4 0 722.82 672.75 46.30 o 1 5 0 2126.23 2016.52 49.15 o 2 5 0 4536.63 4698.49 108.30 o 3 5 0 380.97 407.62 15.10 o 4 5 0 3164.54 2979.90 84.76 o 5 5 0 3084.59 2988.60 94.26 o 6 5 0 422.11 407.36 27.34 o 7 5 0 3078.49 3150.28 101.93 o 8 5 0 1402.84 1425.61 53.97 o 9 5 0 19.87 31.74 22.13 o 10 5 0 300.70 320.39 36.98 o 11 5 0 218.19 151.13 37.29 o 12 5 0 18.10 3.27 25.43 o 0 6 0 11008.86 11350.17 221.41 o 1 6 0 1080.65 1036.51 45.58 o 2 6 0 1507.13 1541.06 55.26 o 3 6 0 2928.11 3015.00 91.08 o 4 6 0 6.36 -7.46 9.43 o 5 6 0 447.33 464.75 23.55 o 6 6 0 850.76 835.05 31.98 o 7 6 0 2.95 27.05 16.47 o 8 6 0 6.25 6.21 20.38 o 9 6 0 727.83 810.24 59.30 o 10 6 0 160.14 194.18 35.97 o 1 7 0 3440.70 3422.33 97.98 o 2 7 0 874.50 951.63 49.07 o 3 7 0 160.77 149.92 26.22 o 4 7 0 289.21 319.94 23.79 o 5 7 0 194.38 201.93 21.45 o 6 7 0 39.70 75.96 17.98 o 7 7 0 519.42 570.67 33.59 o 8 7 0 322.58 303.13 41.65 o 9 7 0 48.34 26.80 19.82 o 0 8 0 617.90 592.61 38.19 o 1 8 0 452.36 469.97 36.88 o 2 8 0 6.92 -3.12 17.06 o 3 8 0 1425.19 1456.89 70.09 o 4 8 0 168.19 147.56 31.39 o 5 8 0 247.90 239.25 36.48 o 6 8 0 346.05 319.16 42.33 o 7 8 0 8.74 41.01 25.63 o 1 9 0 518.65 514.60 40.28 o 2 9 0 65.72 51.36 25.23 o 3 9 0 16.37 18.85 23.09 o 4 9 0 0.98 29.33 27.87 o -13 0 1 1392.68 1479.57 89.17 o -11 0 1 98.87 139.88 24.66 o -9 0 1 1120.74 1114.91 49.03 o -7 0 1 11693.62 11395.95 202.64 o -5 0 1 2985.13 3134.00 61.83 o -3 0 1 9235.70 9561.58 85.40 o 3 0 1 3158.33 3132.49 53.03 o 5 0 1 2152.38 1981.10 46.76 o 7 0 1 1614.48 1454.49 48.65 o 9 0 1 4360.44 4368.02 123.30 o 11 0 1 3486.12 3587.40 129.02 o 13 0 1 586.66 549.32 51.44 o -14 1 1 0.06 1.00 18.46 o -13 1 1 2.03 -22.53 22.53 o -12 1 1 6.98 -20.48 20.48 o -11 1 1 1408.43 1360.15 68.74 o -10 1 1 0.50 11.12 15.41 o -9 1 1 2363.45 2533.77 65.52 o -8 1 1 34.70 28.18 15.26 o -7 1 1 98.34 133.20 17.37 o -6 1 1 72.74 66.20 15.10 o -5 1 1 20570.72 20501.59 274.54 o -4 1 1 1631.74 1594.05 39.21 o -3 1 1 21541.23 21269.70 248.48 o -2 1 1 2574.46 2736.74 40.81 o -1 1 1 213.56 237.91 8.99 o 1 1 1 2747.51 2608.35 20.28 o 2 1 1 186.48 217.87 13.52 o 3 1 1 6722.70 6720.77 99.23 o 4 1 1 222.21 241.99 15.62 o 5 1 1 914.05 1006.61 35.17 o 6 1 1 183.26 202.34 18.44 o 7 1 1 4314.86 4056.08 101.13 o 8 1 1 845.86 879.32 44.34 o 9 1 1 2063.19 1983.01 50.82 o 10 1 1 775.58 831.22 45.62 o 11 1 1 165.73 167.52 19.43 o 12 1 1 160.39 167.93 34.11 o 13 1 1 2341.72 2441.56 100.24 o -13 2 1 1440.22 1414.92 64.97 o -12 2 1 99.20 97.70 18.08 o -11 2 1 237.85 229.18 27.04 o -10 2 1 88.55 135.17 22.24 o -9 2 1 1249.97 1250.83 51.60 o -8 2 1 256.79 288.30 27.69 o -7 2 1 10524.57 9931.23 204.33 o -6 2 1 2627.33 2786.88 70.86 o -5 2 1 2522.86 2519.05 64.49 o -4 2 1 6246.68 6682.64 111.44 o -3 2 1 5222.54 5208.34 81.82 o -2 2 1 3777.31 3956.67 60.18 o -1 2 1 20946.16 21420.51 182.57 o 0 2 1 7768.60 8037.47 96.56 o 1 2 1 229.96 209.58 13.93 o 2 2 1 10712.72 11080.36 135.72 o 3 2 1 19066.60 19242.31 238.38 o 4 2 1 1229.13 1249.18 25.98 o 5 2 1 12745.39 12775.80 205.29 o 6 2 1 68.13 64.87 13.63 o 7 2 1 7989.28 8041.28 155.17 o 8 2 1 856.94 882.48 41.92 o 9 2 1 963.48 908.54 49.80 o 10 2 1 14.09 11.47 12.82 o 11 2 1 1332.02 1319.61 64.02 o 12 2 1 231.21 326.71 35.11 o 13 2 1 119.79 135.72 24.71 o -13 3 1 93.26 73.49 34.26 o -12 3 1 203.95 187.85 33.17 o -11 3 1 2745.34 2807.18 108.77 o -10 3 1 4.69 33.08 15.83 o -9 3 1 5164.59 5149.54 145.28 o -8 3 1 723.80 647.08 42.51 o -7 3 1 1471.71 1558.84 56.51 o -6 3 1 1574.94 1709.71 56.05 o -5 3 1 3823.05 3816.21 90.10 o -4 3 1 289.79 263.52 21.98 o -3 3 1 6408.57 6732.55 101.60 o -2 3 1 2145.00 2193.45 33.99 o -1 3 1 496.98 537.19 18.92 o 0 3 1 2426.22 2357.71 40.42 o 1 3 1 7273.71 7120.32 109.66 o 2 3 1 2132.12 2168.98 32.55 o 3 3 1 7290.56 7184.03 95.11 o 4 3 1 2270.59 2294.12 60.37 o 5 3 1 1.00 10.37 11.05 o 6 3 1 1430.77 1523.93 51.06 o 7 3 1 2590.18 2613.38 73.71 o 8 3 1 55.68 52.88 18.61 o 9 3 1 2261.15 2295.58 77.87 o 10 3 1 468.47 437.03 39.95 o 11 3 1 2.62 5.37 19.12 o 12 3 1 95.43 96.29 21.11 o 13 3 1 551.13 488.29 55.54 o -12 4 1 70.81 132.77 38.33 o -11 4 1 284.89 272.69 37.50 o -10 4 1 1790.58 1892.41 69.95 o -9 4 1 626.85 595.07 35.63 o -8 4 1 1291.69 1262.85 56.36 o -7 4 1 4581.72 4766.09 113.19 o -6 4 1 64.20 60.42 18.80 o -5 4 1 919.87 899.12 43.47 o -4 4 1 1192.76 1208.32 33.08 o -3 4 1 2166.19 2120.03 35.27 o -2 4 1 81.26 100.71 15.39 o -1 4 1 12104.70 12649.97 179.30 o 0 4 1 3451.86 3428.18 69.98 o 1 4 1 559.85 585.65 26.21 o 2 4 1 4082.89 4021.95 62.54 o 3 4 1 6506.80 6485.88 83.70 o 4 4 1 270.89 262.17 23.85 o 5 4 1 5431.57 5430.54 91.89 o 6 4 1 718.07 742.53 51.74 o 7 4 1 4271.11 4292.53 120.50 o 8 4 1 1324.40 1306.56 53.78 o 9 4 1 481.67 411.06 36.15 o 10 4 1 163.54 169.67 38.18 o 11 4 1 613.32 638.85 53.10 o 12 4 1 121.50 121.52 32.92 o -12 5 1 436.07 425.35 42.94 o -11 5 1 151.99 152.66 33.54 o -10 5 1 24.92 16.55 20.00 o -9 5 1 375.09 364.82 43.61 o -8 5 1 1465.47 1528.79 73.75 o -7 5 1 2.40 32.77 17.59 o -6 5 1 6054.20 6409.89 165.37 o -5 5 1 3209.05 3250.79 99.02 o -4 5 1 21.51 40.82 11.53 o -3 5 1 3784.74 3729.43 96.84 o -2 5 1 1785.60 1745.54 47.95 o -1 5 1 52.26 66.55 13.25 o 0 5 1 2733.56 2701.97 63.06 o 1 5 1 1469.29 1476.37 47.08 o 2 5 1 394.07 379.61 16.78 o 3 5 1 1404.30 1345.39 51.49 o 4 5 1 4372.05 4275.00 112.80 o 5 5 1 26.07 61.79 13.97 o 6 5 1 2950.00 3060.00 102.13 o 7 5 1 403.01 415.28 40.13 o 8 5 1 38.13 63.51 16.52 o 9 5 1 280.29 309.89 35.58 o 10 5 1 236.32 246.86 31.33 o 11 5 1 61.03 40.61 28.87 o -11 6 1 112.86 -10.15 20.31 o -10 6 1 651.55 610.57 55.97 o -9 6 1 45.96 23.90 25.58 o -8 6 1 263.87 212.29 27.32 o -7 6 1 894.82 880.02 37.67 o -6 6 1 318.98 371.69 33.17 o -5 6 1 235.80 313.01 28.85 o -4 6 1 3708.40 3506.18 86.78 o -3 6 1 714.66 735.51 28.17 o -2 6 1 683.89 747.78 38.45 o -1 6 1 3068.87 3102.47 90.27 o 0 6 1 777.95 794.68 34.91 o 1 6 1 1091.44 1028.21 38.18 o 2 6 1 2000.55 2046.47 58.85 o 3 6 1 71.65 85.61 12.64 o 4 6 1 217.91 249.71 17.25 o 5 6 1 63.76 46.08 14.56 o 6 6 1 468.82 424.73 33.51 o 7 6 1 73.39 94.81 26.74 o 8 6 1 544.89 584.73 42.14 o 9 6 1 578.12 539.41 50.79 o 10 6 1 38.99 35.03 27.12 o -9 7 1 52.53 69.50 35.43 o -8 7 1 904.55 961.25 63.41 o -7 7 1 11.98 12.19 23.34 o -6 7 1 3442.67 3496.62 125.85 o -5 7 1 644.62 676.88 32.46 o -4 7 1 99.70 125.65 28.51 o -3 7 1 310.93 277.61 19.27 o -2 7 1 3056.93 3158.07 96.10 o -1 7 1 4.57 10.46 15.41 o 0 7 1 3428.38 3517.59 107.59 o 1 7 1 317.69 312.91 29.02 o 2 7 1 46.15 70.47 22.20 o 3 7 1 142.68 138.72 21.19 o 4 7 1 1028.13 1086.68 56.67 o 5 7 1 25.94 26.94 18.63 o 6 7 1 324.98 310.44 33.45 o 7 7 1 229.00 190.21 34.23 o 8 7 1 347.73 352.80 42.51 o 9 7 1 47.36 119.74 31.10 o -7 8 1 152.20 142.99 36.17 o -6 8 1 531.38 428.02 50.73 o -5 8 1 138.08 188.86 34.60 o -4 8 1 2664.04 2626.47 102.14 o -3 8 1 5.00 4.99 17.75 o -2 8 1 562.70 564.83 33.12 o -1 8 1 1.03 6.20 14.69 o 0 8 1 679.64 629.34 35.80 o 1 8 1 23.03 32.13 23.08 o 2 8 1 1607.35 1628.97 70.69 o 3 8 1 339.22 308.19 36.85 o 4 8 1 248.73 254.70 26.21 o 5 8 1 221.27 234.38 35.88 o 6 8 1 162.01 129.42 31.97 o 7 8 1 84.19 84.11 33.00 o -4 9 1 16.57 5.84 19.68 o -3 9 1 0.28 10.90 21.84 o -2 9 1 731.49 707.17 51.95 o -1 9 1 19.17 7.91 17.74 o 0 9 1 495.68 517.53 37.23 o 1 9 1 103.00 89.99 32.79 o 2 9 1 156.01 130.41 34.27 o 3 9 1 9.83 -5.96 21.43 o 4 9 1 977.22 990.25 63.74 o -14 0 2 783.10 828.94 61.86 o -12 0 2 489.33 545.38 41.34 o -10 0 2 1816.01 1706.07 64.46 o -8 0 2 8509.86 8559.19 128.60 o -6 0 2 236.11 413.01 23.46 o -4 0 2 9335.31 9599.92 131.35 o -2 0 2 56532.88 54399.95 395.75 o 2 0 2 18585.23 18609.45 191.20 o 4 0 2 9210.46 9354.03 119.38 o 6 0 2 938.65 874.88 28.59 o 8 0 2 10400.45 10410.21 195.82 o 10 0 2 6127.09 6166.29 175.73 o 12 0 2 417.38 375.49 51.74 o -14 1 2 1.91 -6.05 21.06 o -13 1 2 26.90 33.87 24.50 o -12 1 2 1391.94 1346.46 72.73 o -11 1 2 123.68 138.16 16.52 o -10 1 2 1640.89 1662.22 63.73 o -9 1 2 243.82 267.76 26.52 o -8 1 2 327.95 328.59 25.63 o -7 1 2 439.94 453.67 23.71 o -6 1 2 12306.65 11819.59 200.91 o -5 1 2 184.95 163.24 15.56 o -4 1 2 7300.83 7492.46 106.89 o -3 1 2 2249.82 2478.35 44.74 o -2 1 2 134.21 132.10 7.66 o -1 1 2 1369.30 1456.77 24.37 o 0 1 2 5481.79 5349.75 37.76 o 1 1 2 1558.71 1767.67 11.90 o 2 1 2 284.50 230.08 14.26 o 3 1 2 1.32 6.30 4.94 o 4 1 2 3736.75 3456.62 55.27 o 5 1 2 254.06 249.55 17.66 o 6 1 2 10766.94 10981.86 194.93 o 7 1 2 1072.74 1027.58 32.15 o 8 1 2 1591.85 1484.35 49.83 o 9 1 2 667.43 640.40 31.66 o 10 1 2 537.84 544.44 44.63 o 11 1 2 439.42 432.79 41.35 o 12 1 2 1680.98 1715.28 84.44 o 13 1 2 28.96 22.07 22.45 o -13 2 2 3.62 28.01 22.58 o -12 2 2 735.00 769.91 46.51 o -11 2 2 19.69 21.28 18.96 o -10 2 2 568.00 556.81 41.00 o -9 2 2 0.07 -4.60 11.97 o -8 2 2 4699.01 4775.16 105.72 o -7 2 2 379.32 287.45 25.55 o -6 2 2 46.58 55.61 15.94 o -5 2 2 2530.08 2627.90 55.54 o -4 2 2 6065.00 5863.85 91.81 o -3 2 2 3410.28 3751.27 30.09 o -2 2 2 20353.06 20457.45 228.98 o -1 2 2 7734.58 8393.20 86.67 o 0 2 2 96.95 103.88 11.39 o 1 2 2 5645.11 5931.06 84.27 o 2 2 2 15498.77 15779.53 199.18 o 3 2 2 145.10 148.02 9.28 o 4 2 2 13519.34 13731.93 219.56 o 5 2 2 484.50 478.66 27.88 o 6 2 2 1822.52 1704.24 57.08 o 7 2 2 9.54 53.37 14.21 o 8 2 2 3513.94 3476.80 99.22 o 9 2 2 16.89 17.87 18.26 o 10 2 2 2023.85 1982.88 89.03 o 11 2 2 149.70 152.44 27.49 o 12 2 2 2.86 6.60 12.47 o 13 2 2 68.46 63.07 26.67 o -13 3 2 117.15 177.49 32.79 o -12 3 2 1676.00 1708.23 86.55 o -11 3 2 37.08 34.62 23.45 o -10 3 2 2440.79 2549.09 94.09 o -9 3 2 727.39 662.20 37.24 o -8 3 2 277.52 272.47 23.07 o -7 3 2 1459.18 1485.50 58.59 o -6 3 2 4246.57 4265.98 86.80 o -5 3 2 416.05 332.48 24.81 o -4 3 2 2503.83 2667.36 50.00 o -3 3 2 4253.94 4326.43 47.95 o -2 3 2 2027.37 2026.17 42.71 o -1 3 2 2131.33 2330.51 44.75 o 0 3 2 9635.24 9754.76 132.50 o 1 3 2 7.79 45.06 11.90 o 2 3 2 11712.43 11973.96 132.76 o 3 3 2 2495.03 2515.75 31.07 o 4 3 2 10.43 8.27 2.11 o 5 3 2 871.70 943.10 23.59 o 6 3 2 3906.20 3933.72 71.79 o 7 3 2 631.29 615.99 35.26 o 8 3 2 517.12 490.43 28.27 o 9 3 2 728.85 751.80 45.77 o 10 3 2 137.56 109.55 21.13 o 11 3 2 296.46 298.54 36.93 o 12 3 2 870.00 879.31 63.88 o 13 3 2 100.19 108.28 31.20 o -12 4 2 119.52 75.84 29.38 o -11 4 2 893.86 878.71 55.82 o -10 4 2 425.57 433.75 31.13 o -9 4 2 349.30 289.14 27.21 o -8 4 2 2171.40 2252.49 78.78 o -7 4 2 102.17 134.84 22.70 o -6 4 2 2.09 2.96 9.33 o -5 4 2 286.59 286.41 16.43 o -4 4 2 4204.00 4067.85 81.28 o -3 4 2 396.56 357.09 13.48 o -2 4 2 7391.54 7435.03 136.31 o -1 4 2 7652.10 6993.52 111.43 o 0 4 2 19.22 43.38 9.79 o 1 4 2 7674.56 7763.61 139.45 o 2 4 2 4076.90 3886.39 82.84 o 3 4 2 900.68 951.11 37.90 o 4 4 2 5177.25 5046.43 113.36 o 5 4 2 892.02 908.72 25.20 o 6 4 2 126.31 167.96 15.18 o 7 4 2 1440.32 1518.13 44.74 o 8 4 2 1757.65 1777.27 51.91 o 9 4 2 81.33 82.43 24.98 o 10 4 2 1015.32 1024.67 57.41 o 11 4 2 251.71 293.14 33.19 o 12 4 2 4.25 17.87 18.93 o -12 5 2 379.91 384.29 44.57 o -11 5 2 1.25 -0.86 20.50 o -10 5 2 242.00 284.51 34.53 o -9 5 2 1040.82 1024.71 58.16 o -8 5 2 156.10 190.24 26.91 o -7 5 2 1197.98 1192.22 62.05 o -6 5 2 5342.84 5490.76 146.66 o -5 5 2 236.66 235.61 29.01 o -4 5 2 4031.53 4029.00 105.41 o -3 5 2 3078.05 3045.91 77.75 o -2 5 2 28.34 30.26 12.32 o -1 5 2 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