#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200597.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_2200597_Fobs loop_ _publ_author_name 'Mandolesi, Sandra' 'Studentkowski, Marc' 'Preut, Hans' 'Mitchell, Terence' _publ_section_title ; A 1:1 adduct between 2,2-bis(chlorodimethylstannyl)propane and dimethyl sulfoxide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m543 _journal_page_last m544 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.251 _cell_angle_gamma 90.000 _cell_length_a 10.7602 _cell_length_b 9.1559 _cell_length_c 18.2953 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.6704 _[local]_cod_data_source_file bt6086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1508m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.59 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 27270.57 24442.46 713.82 o 3 0 0 3964.55 4070.35 101.61 o 4 0 0 24326.48 23452.10 662.53 o 5 0 0 1659.08 1819.82 59.22 o 6 0 0 20941.94 21006.57 601.01 o 7 0 0 538.72 512.90 32.54 o 8 0 0 163.58 142.14 44.86 o 9 0 0 1094.42 1310.03 87.41 o 10 0 0 6131.48 6412.83 239.93 o 11 0 0 1514.24 1573.72 114.53 o 12 0 0 357.04 284.07 105.77 o 13 0 0 174.29 183.08 87.77 o 14 0 0 256.93 255.61 143.18 o 15 0 0 177.33 145.60 164.93 o 2 1 0 16149.10 16219.23 311.26 o 3 1 0 31.69 18.02 9.24 o 4 1 0 75.38 82.78 12.65 o 5 1 0 30115.27 29419.68 581.91 o 6 1 0 620.04 614.52 24.50 o 7 1 0 322.40 357.29 53.05 o 8 1 0 2185.67 2123.20 49.13 o 9 1 0 937.86 814.00 55.74 o 10 1 0 991.62 1011.79 43.87 o 11 1 0 2441.80 2605.15 120.23 o 12 1 0 52.96 39.34 72.23 o 13 1 0 3.67 23.85 85.50 o 14 1 0 216.89 220.80 83.35 o 15 1 0 167.89 265.92 121.32 o 1 2 0 24092.29 23557.09 459.49 o 2 2 0 8506.44 8975.79 154.76 o 3 2 0 58878.55 58396.91 1090.48 o 4 2 0 21.34 4.39 15.70 o 5 2 0 48.43 41.49 16.19 o 6 2 0 1760.50 1740.99 44.15 o 7 2 0 12398.85 12925.24 327.45 o 8 2 0 477.85 520.20 23.23 o 9 2 0 2060.32 2139.92 55.36 o 10 2 0 570.94 617.37 46.62 o 11 2 0 257.38 241.36 66.38 o 12 2 0 625.72 665.41 69.62 o 13 2 0 829.45 749.14 95.10 o 14 2 0 22.96 37.55 102.27 o 15 2 0 12.41 4.42 100.55 o 1 3 0 3954.37 3852.99 74.86 o 2 3 0 76756.63 75516.63 1475.75 o 3 3 0 650.30 616.05 21.29 o 4 3 0 21956.51 22127.54 399.77 o 5 3 0 541.73 494.79 23.80 o 6 3 0 8876.49 9239.16 161.89 o 7 3 0 1113.22 1058.44 30.69 o 8 3 0 11741.94 12362.12 310.70 o 9 3 0 165.03 163.08 24.89 o 10 3 0 9.74 20.51 59.07 o 11 3 0 453.64 546.49 73.07 o 12 3 0 1484.37 1560.97 113.92 o 13 3 0 299.53 231.31 94.29 o 14 3 0 231.97 179.62 89.84 o 15 3 0 0.76 -31.98 180.50 o 0 4 0 2477.04 2485.81 64.49 o 1 4 0 3650.28 3541.59 86.77 o 2 4 0 2216.10 2236.27 42.81 o 3 4 0 6468.61 6388.21 114.34 o 4 4 0 1353.26 1331.07 57.78 o 5 4 0 359.02 262.35 29.11 o 6 4 0 4854.88 4809.95 95.48 o 7 4 0 6385.64 6277.01 159.22 o 8 4 0 1.44 -49.14 49.14 o 9 4 0 1626.13 1463.27 67.18 o 10 4 0 437.48 415.39 67.48 o 11 4 0 152.11 97.37 74.03 o 12 4 0 212.48 215.62 70.96 o 13 4 0 328.85 365.58 100.77 o 14 4 0 1.84 38.52 137.82 o 1 5 0 29817.21 29426.69 764.32 o 2 5 0 1701.93 1793.74 40.07 o 3 5 0 646.06 552.40 25.70 o 4 5 0 2272.45 2150.79 51.36 o 5 5 0 13615.53 13858.41 304.79 o 6 5 0 18.17 27.82 35.69 o 7 5 0 2243.61 2245.33 80.72 o 8 5 0 142.13 123.97 55.90 o 9 5 0 2166.81 2079.49 126.98 o 10 5 0 558.10 554.20 69.03 o 11 5 0 617.08 549.65 85.07 o 12 5 0 4.17 25.80 91.53 o 13 5 0 27.76 56.11 87.84 o 14 5 0 88.65 74.05 88.91 o 0 6 0 18493.88 19514.20 489.50 o 1 6 0 324.82 301.21 25.80 o 2 6 0 6119.84 6187.91 161.11 o 3 6 0 0.28 22.89 40.63 o 4 6 0 10313.91 10889.11 276.84 o 5 6 0 2644.77 2671.58 62.51 o 6 6 0 8547.88 8623.45 290.06 o 7 6 0 168.30 177.24 58.62 o 8 6 0 240.97 319.55 65.78 o 9 6 0 417.21 399.46 69.06 o 10 6 0 1114.06 1013.03 76.20 o 11 6 0 130.49 102.84 64.02 o 12 6 0 119.03 136.46 84.59 o 13 6 0 1.56 -8.63 117.34 o 1 7 0 420.84 428.62 49.22 o 2 7 0 1719.66 1616.07 82.34 o 3 7 0 1035.72 942.57 81.25 o 4 7 0 2956.47 3044.35 97.07 o 5 7 0 882.80 845.91 34.65 o 6 7 0 316.64 318.29 46.53 o 7 7 0 954.16 926.84 75.31 o 8 7 0 193.84 161.98 73.29 o 9 7 0 131.71 121.50 67.82 o 10 7 0 77.37 77.13 63.62 o 11 7 0 202.40 204.01 81.96 o 12 7 0 31.07 -84.76 114.48 o 0 8 0 1810.97 1617.64 89.93 o 1 8 0 4433.81 4616.02 128.26 o 2 8 0 20.82 32.07 45.37 o 3 8 0 3723.60 4018.87 167.37 o 4 8 0 52.63 81.46 81.94 o 5 8 0 5.77 4.25 34.31 o 6 8 0 12.69 47.72 59.16 o 7 8 0 1608.82 1581.04 91.53 o 8 8 0 181.11 201.65 84.29 o 9 8 0 400.81 491.01 96.38 o 10 8 0 41.36 -23.24 83.43 o 11 8 0 186.34 178.67 114.72 o 12 8 0 75.59 12.59 183.29 o 1 9 0 0.09 50.02 63.88 o 2 9 0 2241.71 2218.03 94.34 o 3 9 0 1.31 5.37 54.82 o 4 9 0 537.24 680.90 107.27 o 5 9 0 93.78 80.36 76.35 o 6 9 0 885.28 896.03 125.74 o 7 9 0 79.75 38.49 120.76 o 8 9 0 662.54 613.75 103.07 o 9 9 0 78.05 -12.08 75.62 o 10 9 0 4.30 -2.12 98.32 o 11 9 0 7.49 69.58 185.96 o 0 10 0 805.20 767.88 90.35 o 1 10 0 10.21 -2.73 76.87 o 2 10 0 45.13 25.90 64.14 o 3 10 0 2.52 -29.58 56.75 o 4 10 0 178.04 182.69 69.96 o 5 10 0 4.63 -72.22 89.37 o 6 10 0 106.87 137.86 96.40 o 7 10 0 18.25 74.79 102.36 o 8 10 0 12.27 17.88 111.18 o 9 10 0 48.98 59.57 174.53 o 1 11 0 769.50 940.34 102.29 o 2 11 0 108.79 26.39 94.23 o 3 11 0 67.83 22.05 95.26 o 4 11 0 6.00 -9.70 80.96 o 5 11 0 651.96 679.69 111.46 o 6 11 0 191.65 155.08 114.17 o 7 11 0 2.33 34.23 119.83 o 0 12 0 466.32 390.85 161.72 o 1 12 0 20.22 -30.78 111.10 o 2 12 0 8.95 -6.33 91.46 o 3 12 0 6.09 66.93 115.50 o 4 12 0 97.40 139.53 87.57 o -15 1 1 4.47 50.17 116.11 o -14 1 1 146.60 110.14 80.24 o -13 1 1 224.62 250.07 84.57 o -12 1 1 78.98 42.47 57.20 o -11 1 1 36.63 71.13 33.11 o -10 1 1 3691.12 3887.40 167.63 o -9 1 1 1940.05 1920.96 51.00 o -8 1 1 399.03 361.26 22.87 o -7 1 1 2714.33 2631.54 53.20 o -6 1 1 4839.57 4840.78 93.70 o -5 1 1 1642.98 1548.46 33.22 o -4 1 1 1039.55 986.96 19.42 o -3 1 1 30815.99 29632.23 535.06 o -2 1 1 3364.21 3388.71 50.78 o -1 1 1 89.74 98.08 5.03 o 1 1 1 51826.79 47621.73 1081.16 o 2 1 1 8669.77 8701.20 166.19 o 3 1 1 197.25 202.75 12.27 o 4 1 1 9162.58 9219.10 176.31 o 5 1 1 6996.91 6883.61 133.80 o 6 1 1 0.44 1.51 21.26 o 7 1 1 3478.65 3489.83 68.04 o 8 1 1 5049.68 5044.08 128.64 o 9 1 1 56.87 52.28 40.35 o 10 1 1 552.86 566.21 56.95 o 11 1 1 931.27 921.10 59.40 o 12 1 1 212.27 152.48 54.78 o 13 1 1 0.02 15.49 62.36 o 14 1 1 87.57 45.75 73.07 o 15 1 1 98.67 92.86 125.22 o -15 2 1 120.26 76.21 119.38 o -14 2 1 77.11 117.83 100.12 o -13 2 1 65.86 88.42 85.64 o -12 2 1 32.54 69.24 73.63 o -11 2 1 907.41 920.68 62.88 o -10 2 1 234.49 245.57 26.89 o -9 2 1 2592.80 2704.31 142.89 o -8 2 1 668.15 698.64 60.39 o -7 2 1 394.06 384.17 16.61 o -6 2 1 454.94 447.36 18.44 o -5 2 1 10028.82 10007.65 161.96 o -4 2 1 24967.57 25292.25 457.12 o -3 2 1 2101.77 2210.34 38.20 o -2 2 1 9046.09 9234.04 159.25 o 0 2 1 12838.74 12390.56 333.27 o 1 2 1 2649.71 2637.27 48.17 o 2 2 1 3944.57 3894.89 61.07 o 3 2 1 5194.32 5146.79 90.55 o 4 2 1 3172.01 3046.89 58.32 o 5 2 1 12266.77 12587.24 253.67 o 6 2 1 7113.87 7282.56 136.07 o 7 2 1 1848.73 1673.70 42.77 o 8 2 1 4.02 19.63 16.52 o 9 2 1 715.47 735.55 33.43 o 10 2 1 434.08 536.53 63.56 o 11 2 1 4.16 -5.54 54.46 o 12 2 1 338.31 389.29 67.95 o 13 2 1 78.39 74.00 91.50 o 14 2 1 78.28 81.31 86.66 o 15 2 1 12.08 88.25 181.16 o -15 3 1 7.42 48.94 101.25 o -14 3 1 11.56 3.19 104.02 o -13 3 1 66.03 29.58 88.92 o -12 3 1 155.88 230.08 78.01 o -11 3 1 159.14 166.55 72.20 o -10 3 1 14.13 36.85 56.80 o -9 3 1 72.38 75.88 28.03 o -8 3 1 81.12 72.59 23.93 o -7 3 1 3105.41 3085.81 148.87 o -6 3 1 84.87 104.59 12.59 o -5 3 1 140.54 120.71 23.80 o -4 3 1 20.80 119.78 48.22 o -3 3 1 24.70 35.37 7.79 o -2 3 1 17028.66 17760.69 322.33 o -1 3 1 323.25 329.31 18.38 o 0 3 1 80.90 80.91 14.29 o 1 3 1 5546.41 5506.94 103.34 o 2 3 1 1233.85 1144.92 25.74 o 3 3 1 5321.96 5518.19 106.33 o 4 3 1 1736.78 1755.26 36.23 o 5 3 1 209.59 178.89 22.72 o 6 3 1 2212.15 2091.94 47.70 o 7 3 1 138.52 139.55 14.95 o 8 3 1 916.18 927.13 31.22 o 9 3 1 56.72 47.55 22.80 o 10 3 1 87.42 118.19 62.64 o 11 3 1 42.71 49.83 57.65 o 12 3 1 18.84 29.50 67.77 o 13 3 1 6.94 -12.01 68.28 o 14 3 1 78.07 70.82 113.05 o -14 4 1 22.57 55.70 78.01 o -13 4 1 20.62 0.88 67.10 o -12 4 1 737.28 777.36 87.74 o -11 4 1 849.92 761.85 67.99 o -10 4 1 0.61 33.97 51.07 o -9 4 1 781.29 795.96 62.81 o -8 4 1 5087.13 5094.67 314.30 o -7 4 1 1274.98 1245.29 52.60 o -6 4 1 1103.59 1041.38 33.76 o -5 4 1 775.52 796.47 29.43 o -4 4 1 2129.11 2119.56 58.60 o -3 4 1 2100.82 2312.36 47.92 o -2 4 1 13821.82 13898.58 278.82 o -1 4 1 35750.79 34857.35 963.77 o 0 4 1 531.26 548.81 29.95 o 1 4 1 618.75 611.38 22.79 o 2 4 1 10441.43 10848.53 188.09 o 3 4 1 24168.74 25124.53 397.36 o 4 4 1 30.93 63.28 10.96 o 5 4 1 367.43 370.77 26.46 o 6 4 1 730.86 709.20 42.46 o 7 4 1 2670.60 2547.97 115.48 o 8 4 1 721.55 716.46 58.46 o 9 4 1 4342.57 4416.11 126.21 o 10 4 1 434.98 394.11 51.48 o 11 4 1 8.19 4.27 75.49 o 12 4 1 20.07 -34.79 86.63 o 13 4 1 436.85 484.69 105.51 o 14 4 1 17.20 52.55 118.11 o -14 5 1 0.62 32.30 97.38 o -13 5 1 121.96 125.59 102.82 o -12 5 1 96.61 105.76 74.68 o -11 5 1 196.14 212.41 66.22 o -10 5 1 71.30 11.88 68.46 o -9 5 1 88.61 133.73 51.34 o -8 5 1 102.18 129.81 54.27 o -7 5 1 2230.36 2433.45 82.72 o -6 5 1 1382.00 1480.23 57.66 o -5 5 1 0.82 15.84 16.35 o -4 5 1 361.42 369.13 16.51 o -3 5 1 6964.34 6879.42 122.13 o -2 5 1 10100.19 10016.92 245.32 o -1 5 1 1670.15 1642.56 37.93 o 0 5 1 287.16 279.23 22.11 o 1 5 1 534.92 602.46 38.93 o 2 5 1 1774.60 1771.17 39.02 o 3 5 1 6823.90 7109.48 130.79 o 4 5 1 7083.74 7324.79 122.60 o 5 5 1 300.61 299.85 37.15 o 6 5 1 494.89 486.02 50.96 o 7 5 1 195.43 165.26 52.63 o 8 5 1 3004.33 3092.88 102.01 o 9 5 1 26.26 45.97 64.71 o 10 5 1 182.25 225.88 74.69 o 11 5 1 13.24 -7.55 58.36 o 12 5 1 131.11 134.45 95.02 o 13 5 1 0.97 60.67 91.51 o 14 5 1 141.81 182.07 178.22 o -14 6 1 9.45 55.07 181.79 o -13 6 1 56.18 -35.45 113.61 o -12 6 1 1.48 12.27 99.31 o -11 6 1 126.49 76.94 94.40 o -10 6 1 142.40 129.34 76.91 o -9 6 1 1018.07 1066.75 79.54 o -8 6 1 428.26 496.76 65.92 o -7 6 1 307.47 297.17 58.42 o -6 6 1 483.05 431.14 46.11 o -5 6 1 2173.29 2156.83 53.36 o -4 6 1 1928.28 2026.18 67.74 o -3 6 1 1384.03 1248.84 66.00 o -2 6 1 389.04 384.44 37.64 o -1 6 1 497.55 492.25 29.55 o 0 6 1 3943.52 3961.77 78.91 o 1 6 1 763.77 742.45 43.98 o 2 6 1 848.33 837.32 47.32 o 3 6 1 45.03 49.98 41.61 o 4 6 1 1289.23 1369.97 50.32 o 5 6 1 109.16 108.40 20.63 o 6 6 1 4291.24 4435.09 119.41 o 7 6 1 29.40 33.59 46.93 o 8 6 1 12.02 -17.13 53.28 o 9 6 1 1.91 23.41 71.47 o 10 6 1 552.83 495.98 72.69 o 11 6 1 13.24 9.68 90.97 o 12 6 1 77.79 77.24 85.36 o 13 6 1 1.10 -55.93 98.86 o -13 7 1 42.10 97.49 178.62 o -12 7 1 14.59 -70.37 112.77 o -11 7 1 25.68 64.70 81.51 o -10 7 1 868.40 1014.48 97.22 o -9 7 1 668.06 648.76 70.93 o -8 7 1 1063.33 1098.15 94.36 o -7 7 1 123.98 121.02 64.99 o -6 7 1 936.06 922.65 66.77 o -5 7 1 4080.51 4239.44 171.44 o -4 7 1 3711.34 3804.12 153.17 o -3 7 1 3978.41 4142.69 160.62 o -2 7 1 491.36 477.74 50.69 o -1 7 1 1291.83 1222.25 54.49 o 0 7 1 4258.72 4228.29 114.18 o 1 7 1 7762.94 7816.96 187.66 o 2 7 1 12.27 26.77 45.37 o 3 7 1 1305.94 1271.00 87.97 o 4 7 1 1054.60 1060.07 48.94 o 5 7 1 4534.33 4554.67 102.10 o 6 7 1 141.16 164.93 52.52 o 7 7 1 1545.13 1422.05 101.01 o 8 7 1 46.18 8.81 74.02 o 9 7 1 328.55 393.11 84.78 o 10 7 1 109.40 39.19 91.78 o 11 7 1 617.92 586.56 91.21 o 12 7 1 3.03 -69.45 83.41 o -12 8 1 24.10 12.02 123.05 o -11 8 1 51.60 40.80 78.57 o -10 8 1 152.06 81.65 80.71 o -9 8 1 440.20 438.35 79.03 o -8 8 1 40.53 58.68 82.86 o -7 8 1 56.12 38.33 75.40 o -6 8 1 1640.18 1554.08 72.34 o -5 8 1 483.25 506.33 71.07 o -4 8 1 1186.48 1122.69 79.40 o -3 8 1 1392.49 1440.06 74.10 o -2 8 1 55.80 39.13 45.14 o -1 8 1 673.48 650.18 52.75 o 0 8 1 2298.14 2211.46 78.58 o 1 8 1 882.09 890.85 56.13 o 2 8 1 926.45 1012.91 67.03 o 3 8 1 58.74 70.24 79.78 o 4 8 1 205.80 173.36 38.04 o 5 8 1 111.62 129.40 35.05 o 6 8 1 805.33 820.60 80.35 o 7 8 1 468.97 451.90 60.47 o 8 8 1 5.66 -6.54 69.50 o 9 8 1 0.21 43.22 94.27 o 10 8 1 406.38 361.94 113.65 o 11 8 1 21.93 -73.25 82.72 o -11 9 1 244.54 213.61 127.67 o -10 9 1 29.17 93.54 117.21 o -9 9 1 37.35 -34.10 83.83 o -8 9 1 271.76 197.97 69.83 o -7 9 1 589.04 682.51 127.53 o -6 9 1 195.55 204.45 82.41 o -5 9 1 291.05 296.82 107.91 o -4 9 1 181.10 216.41 58.57 o -3 9 1 660.12 734.34 74.36 o -2 9 1 1484.65 1456.32 74.09 o -1 9 1 1427.83 1460.97 81.27 o 0 9 1 358.32 423.20 67.40 o 1 9 1 205.99 199.84 54.33 o 2 9 1 2450.09 2525.35 99.75 o 3 9 1 63.26 65.67 68.64 o 4 9 1 972.62 924.56 53.29 o 5 9 1 119.21 149.51 109.56 o 6 9 1 42.27 -36.40 114.49 o 7 9 1 51.38 38.87 75.15 o 8 9 1 675.60 681.19 89.84 o 9 9 1 37.16 86.00 108.52 o 10 9 1 38.46 9.09 122.08 o -9 10 1 6.32 20.36 121.44 o -8 10 1 252.17 236.67 110.91 o -7 10 1 306.45 299.28 103.80 o -6 10 1 425.90 355.79 99.45 o -5 10 1 279.94 275.50 90.95 o -4 10 1 781.91 824.06 90.96 o -3 10 1 1139.52 1193.52 92.85 o -2 10 1 1131.26 1196.31 91.40 o -1 10 1 1124.16 1087.18 88.66 o 0 10 1 210.43 218.60 78.00 o 1 10 1 122.91 102.83 55.75 o 2 10 1 664.11 643.16 72.33 o 3 10 1 2207.50 2421.03 111.32 o 4 10 1 445.96 521.23 75.85 o 5 10 1 622.23 727.40 137.28 o 6 10 1 69.69 21.57 134.71 o 7 10 1 575.25 533.53 110.61 o 8 10 1 16.42 38.24 116.71 o 9 10 1 292.39 258.54 177.87 o -8 11 1 184.64 203.77 182.67 o -7 11 1 45.96 99.17 99.17 o -6 11 1 15.50 63.09 91.62 o -5 11 1 47.83 0.40 104.79 o -4 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