#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013264.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_2013264_Fobs loop_ _publ_author_name 'Bajue, Stanley A.' 'Lewis, Choy' 'Clarke, Karen' 'Bramwell, Fitzgerald B.' 'Patrick, Brian O.' 'Brock, Carolyn Pratt' _publ_section_title ; Isostructural or not? Adducts of some aryltin halides with (E)-1,2-bis(4-pyridyl)ethene ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m207 _journal_page_last m211 _journal_volume 59 _journal_year 2003 _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 98.940 _cell_angle_gamma 90.000 _cell_length_a 11.6410 _cell_length_b 12.0190 _cell_length_c 17.9990 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fr1399Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SBIII/64C in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.74 _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 34812.47 32422.69 648.04 o 4 0 0 899.73 927.01 18.67 o 6 0 0 928.74 840.88 17.04 o 8 0 0 966.41 1029.91 21.81 o 10 0 0 1573.47 1772.66 45.38 o 12 0 0 1414.68 1392.15 59.15 o 1 1 0 1963.21 1629.53 55.95 o 2 1 0 7769.69 7312.02 96.15 o 3 1 0 1004.28 1019.71 12.22 o 4 1 0 29725.39 29183.74 354.89 o 5 1 0 1629.33 1621.15 22.21 o 6 1 0 18386.93 19049.70 213.69 o 7 1 0 89.23 81.82 5.57 o 8 1 0 2005.30 2155.20 34.62 o 9 1 0 274.14 218.99 8.86 o 10 1 0 9.91 19.28 7.70 o 11 1 0 193.33 209.00 15.70 o 12 1 0 470.05 509.49 38.50 o 13 1 0 53.43 43.38 14.28 o 0 2 0 42202.45 39406.63 627.59 o 1 2 0 3420.51 3305.30 41.84 o 2 2 0 536.31 620.63 17.51 o 3 2 0 2132.28 2186.37 26.56 o 4 2 0 51.02 52.18 5.72 o 5 2 0 414.54 458.98 13.02 o 6 2 0 134.13 78.24 4.55 o 7 2 0 15.96 56.07 13.56 o 8 2 0 2924.93 2937.83 65.89 o 9 2 0 60.24 62.63 9.20 o 10 2 0 6566.39 6897.75 131.47 o 11 2 0 1.67 6.00 10.09 o 12 2 0 1788.41 1830.55 46.65 o 13 2 0 116.07 92.06 17.58 o 1 3 0 6816.69 6588.18 69.45 o 2 3 0 22752.53 23380.69 262.89 o 3 3 0 213.47 169.28 13.36 o 4 3 0 8143.35 7698.87 90.14 o 5 3 0 373.42 285.36 6.41 o 6 3 0 11306.95 11381.23 146.85 o 7 3 0 1735.70 1909.80 27.16 o 8 3 0 724.35 731.06 15.16 o 9 3 0 85.89 92.13 9.13 o 10 3 0 417.30 408.53 13.46 o 11 3 0 286.65 302.91 15.12 o 12 3 0 163.79 138.10 14.09 o 13 3 0 1.36 13.62 16.38 o 0 4 0 17072.51 16095.71 228.82 o 1 4 0 59.72 62.85 3.11 o 2 4 0 15948.20 16020.62 180.68 o 3 4 0 2909.84 2940.10 44.50 o 4 4 0 74.66 129.76 4.66 o 5 4 0 4342.69 4474.83 53.90 o 6 4 0 421.46 456.91 11.99 o 7 4 0 1689.94 1657.33 40.89 o 8 4 0 839.22 867.50 27.67 o 9 4 0 503.88 464.54 13.77 o 10 4 0 3599.13 3562.82 72.93 o 11 4 0 86.79 81.03 12.86 o 12 4 0 1115.87 1130.52 36.33 o 13 4 0 430.83 398.43 25.35 o 1 5 0 4445.82 4280.09 49.83 o 2 5 0 2269.78 2062.01 23.18 o 3 5 0 1378.46 1404.78 18.42 o 4 5 0 531.09 432.29 7.43 o 5 5 0 231.50 205.99 13.76 o 6 5 0 5099.29 5006.02 64.75 o 7 5 0 5249.46 5245.50 73.97 o 8 5 0 1408.85 1358.17 23.51 o 9 5 0 1485.73 1418.40 38.77 o 10 5 0 203.52 181.07 11.05 o 11 5 0 487.58 530.73 28.35 o 12 5 0 152.68 108.21 68.01 o 0 6 0 3353.46 3598.20 51.38 o 1 6 0 1271.18 1195.67 14.02 o 2 6 0 2951.78 2857.75 31.13 o 3 6 0 7484.62 7405.72 83.98 o 4 6 0 2208.44 2321.25 40.54 o 5 6 0 2103.54 2150.11 27.61 o 6 6 0 11.58 11.22 10.22 o 7 6 0 560.42 543.31 18.19 o 8 6 0 354.58 302.96 14.03 o 9 6 0 754.19 746.11 18.33 o 10 6 0 772.18 731.40 23.96 o 11 6 0 53.64 70.78 13.13 o 12 6 0 522.12 581.80 49.68 o 1 7 0 4102.96 4182.07 44.87 o 2 7 0 2074.69 2111.15 24.45 o 3 7 0 7066.80 7169.20 80.77 o 4 7 0 3004.62 3042.02 38.24 o 5 7 0 427.02 377.42 10.01 o 6 7 0 939.54 905.22 15.81 o 7 7 0 1156.31 1192.14 23.16 o 8 7 0 331.23 350.15 19.42 o 9 7 0 1627.17 1671.74 35.15 o 10 7 0 4.35 2.72 8.50 o 11 7 0 437.36 408.39 24.53 o 0 8 0 3321.35 3537.15 56.69 o 1 8 0 1256.14 1200.30 16.03 o 2 8 0 1745.60 1807.22 21.87 o 3 8 0 4581.13 4448.54 59.80 o 4 8 0 10.29 15.20 5.07 o 5 8 0 3127.74 3251.79 51.08 o 6 8 0 242.14 196.24 22.76 o 7 8 0 2246.47 2229.51 42.24 o 8 8 0 920.34 891.10 32.91 o 9 8 0 669.85 687.87 19.56 o 10 8 0 359.44 276.52 54.24 o 11 8 0 21.53 10.63 31.62 o 1 9 0 2279.72 2317.85 69.16 o 2 9 0 4.94 15.99 6.88 o 3 9 0 3570.88 3597.42 57.33 o 4 9 0 416.79 425.62 12.83 o 5 9 0 183.99 162.77 15.60 o 6 9 0 623.88 622.49 21.40 o 7 9 0 445.52 470.37 14.95 o 8 9 0 158.95 103.46 15.06 o 9 9 0 1310.72 1362.22 40.62 o 10 9 0 0.50 17.88 25.25 o 0 10 0 794.31 817.71 23.99 o 1 10 0 541.79 533.99 37.89 o 2 10 0 146.96 168.11 19.63 o 3 10 0 1763.17 1738.17 57.92 o 4 10 0 0.75 15.76 6.88 o 5 10 0 1148.20 1213.47 26.12 o 6 10 0 17.19 16.72 13.08 o 7 10 0 736.87 767.60 40.34 o 8 10 0 43.04 38.39 33.32 o 9 10 0 149.47 140.70 25.42 o 1 11 0 1192.55 1203.78 25.40 o 2 11 0 208.64 176.03 20.17 o 3 11 0 1650.25 1653.30 41.36 o 4 11 0 7.21 19.20 8.53 o 5 11 0 8.32 16.00 7.63 o 6 11 0 54.07 34.02 11.31 o 7 11 0 279.35 256.56 40.34 o 8 11 0 11.44 56.11 22.62 o 0 12 0 3.74 15.40 11.99 o 1 12 0 150.74 126.54 20.03 o 2 12 0 111.96 112.16 23.44 o 3 12 0 1414.65 1368.43 35.08 o 4 12 0 0.31 11.77 8.06 o 5 12 0 1002.46 1040.29 186.10 o 6 12 0 33.95 21.66 15.74 o 7 12 0 256.47 293.96 24.35 o 1 13 0 715.81 716.15 47.90 o 2 13 0 1.34 6.84 9.23 o 3 13 0 231.40 246.48 19.49 o 4 13 0 157.01 176.17 52.74 o 5 13 0 0.80 -16.45 27.19 o 0 14 0 171.15 187.53 17.58 o 1 14 0 36.08 59.66 36.87 o 2 14 0 288.83 307.80 16.62 o -13 0 1 491.96 490.08 38.02 o -11 0 1 545.60 562.72 27.53 o -9 0 1 12.64 6.68 9.13 o -7 0 1 19231.31 19730.03 353.12 o -5 0 1 28188.36 26737.95 430.80 o -3 0 1 452.14 329.95 9.68 o 3 0 1 133.48 211.51 6.95 o 5 0 1 26830.15 27656.79 505.62 o 7 0 1 5947.75 5729.84 94.45 o 9 0 1 443.32 456.96 24.94 o 11 0 1 46.95 49.74 15.40 o 13 0 1 103.60 91.04 21.40 o -13 1 1 298.34 315.27 19.12 o -12 1 1 159.65 204.20 15.29 o -11 1 1 3080.62 3170.28 188.28 o -10 1 1 30.44 43.62 12.33 o -9 1 1 3043.74 2925.53 47.60 o -8 1 1 285.10 334.38 10.15 o -7 1 1 3376.79 3360.18 61.33 o -6 1 1 286.31 411.73 9.95 o -5 1 1 204.81 192.71 15.95 o -4 1 1 6.13 0.71 3.37 o -3 1 1 4749.08 4680.53 52.42 o -2 1 1 1933.62 2089.21 25.44 o -1 1 1 21941.39 22248.27 328.94 o 0 1 1 1159.23 413.15 469.23 o 1 1 1 43513.78 41509.17 651.09 o 2 1 1 10863.59 10830.75 148.07 o 3 1 1 4169.39 4075.89 47.36 o 4 1 1 34.57 38.21 3.45 o 5 1 1 32.55 8.98 5.38 o 6 1 1 1419.05 1346.30 18.23 o 7 1 1 78.97 88.99 6.06 o 8 1 1 439.61 452.33 21.12 o 9 1 1 4777.95 4910.87 76.08 o 10 1 1 230.24 209.84 11.74 o 11 1 1 4870.16 4854.33 126.34 o 12 1 1 83.91 50.41 31.00 o 13 1 1 216.81 201.38 19.22 o -13 2 1 746.36 720.13 65.01 o -12 2 1 244.94 215.03 16.44 o -11 2 1 1418.02 1393.92 59.76 o -10 2 1 292.04 278.20 13.85 o -9 2 1 0.21 15.28 13.49 o -8 2 1 1620.81 1672.81 25.41 o -7 2 1 9950.62 9704.45 118.15 o -6 2 1 261.93 257.01 6.42 o -5 2 1 12175.39 12161.67 133.10 o -4 2 1 1115.65 1189.21 15.15 o -3 2 1 61.55 71.30 4.16 o -2 2 1 10131.17 10061.33 110.91 o -1 2 1 12569.42 12460.63 153.38 o 0 2 1 209.71 187.86 2.87 o 1 2 1 160.65 164.85 4.22 o 2 2 1 8556.50 8214.56 93.70 o 3 2 1 11193.74 10734.97 123.11 o 4 2 1 996.46 1070.27 35.91 o 5 2 1 31244.86 31311.30 345.72 o 6 2 1 5.85 10.99 7.90 o 7 2 1 5491.96 5609.42 66.20 o 8 2 1 621.07 577.96 12.23 o 9 2 1 767.91 723.82 17.66 o 10 2 1 173.74 163.85 12.11 o 11 2 1 52.05 50.53 10.83 o 12 2 1 64.27 92.30 13.34 o 13 2 1 207.76 156.04 74.07 o -13 3 1 512.16 491.02 29.40 o -12 3 1 252.07 242.46 14.49 o -11 3 1 2792.88 2840.21 65.89 o -10 3 1 18.78 10.34 9.39 o -9 3 1 2879.21 2967.84 44.82 o -8 3 1 41.45 36.18 7.10 o -7 3 1 3114.37 3084.68 48.52 o -6 3 1 519.60 616.52 16.83 o -5 3 1 774.43 684.48 14.24 o -4 3 1 2629.46 2551.53 31.57 o -3 3 1 34.87 10.37 7.63 o -2 3 1 32315.55 32459.31 358.61 o -1 3 1 18320.44 17331.69 192.44 o 0 3 1 5260.78 5447.48 52.29 o 1 3 1 47045.28 46463.21 560.13 o 2 3 1 169.54 191.66 3.86 o 3 3 1 2140.76 2083.32 25.27 o 4 3 1 695.17 534.68 18.94 o 5 3 1 984.83 828.42 17.17 o 6 3 1 828.10 894.75 13.70 o 7 3 1 228.76 222.45 11.38 o 8 3 1 5.99 -1.18 6.00 o 9 3 1 4915.18 4838.05 68.99 o 10 3 1 32.50 30.39 8.52 o 11 3 1 2016.39 2078.57 60.78 o 12 3 1 467.09 452.77 20.72 o 13 3 1 250.67 247.46 24.65 o -13 4 1 287.34 280.76 30.94 o -12 4 1 321.60 351.14 27.60 o -11 4 1 1108.41 1044.26 25.98 o -10 4 1 1048.97 1079.54 60.24 o -9 4 1 10.99 32.48 10.22 o -8 4 1 1967.82 2030.31 31.53 o -7 4 1 4891.57 4993.56 68.22 o -6 4 1 651.27 593.55 10.90 o -5 4 1 13005.18 13094.68 144.72 o -4 4 1 220.34 197.84 20.99 o -3 4 1 8026.79 7904.42 87.06 o -2 4 1 67.72 39.17 3.59 o -1 4 1 5893.14 6151.99 71.51 o 0 4 1 1842.98 1772.86 31.00 o 1 4 1 6305.89 6433.96 64.68 o 2 4 1 2150.05 2064.14 23.58 o 3 4 1 18375.50 18807.31 195.45 o 4 4 1 122.03 74.24 4.84 o 5 4 1 11077.52 10965.49 132.30 o 6 4 1 564.08 556.49 14.38 o 7 4 1 1962.39 1966.88 30.48 o 8 4 1 324.26 323.89 19.15 o 9 4 1 162.87 174.37 19.08 o 10 4 1 606.53 636.85 17.06 o 11 4 1 34.59 39.92 11.64 o 12 4 1 927.48 873.28 26.29 o 13 4 1 157.32 176.80 25.14 o -12 5 1 143.96 171.86 14.01 o -11 5 1 537.96 530.28 22.56 o -10 5 1 471.27 420.51 25.01 o -9 5 1 1890.32 1861.50 33.47 o -8 5 1 101.99 111.00 7.95 o -7 5 1 1531.09 1542.21 27.26 o -6 5 1 1532.01 1585.66 31.96 o -5 5 1 273.83 262.76 6.93 o -4 5 1 979.67 964.39 13.60 o -3 5 1 1478.07 1518.02 20.04 o -2 5 1 14648.65 15104.10 166.33 o -1 5 1 13581.66 13779.74 135.78 o 0 5 1 40.27 23.52 3.34 o 1 5 1 14404.98 14553.12 148.09 o 2 5 1 6490.22 6697.91 71.31 o 3 5 1 376.02 330.81 7.50 o 4 5 1 3370.03 2974.00 44.29 o 5 5 1 302.50 307.93 8.18 o 6 5 1 2470.69 2595.10 33.67 o 7 5 1 25.10 41.48 8.99 o 8 5 1 1829.99 1971.65 49.74 o 9 5 1 2784.24 2805.24 52.77 o 10 5 1 687.66 625.02 19.26 o 11 5 1 1016.10 1074.23 26.78 o 12 5 1 63.41 39.45 13.60 o -12 6 1 29.56 19.10 11.85 o -11 6 1 472.38 463.65 26.92 o -10 6 1 1004.57 1046.72 83.75 o -9 6 1 64.13 54.69 7.13 o -8 6 1 1113.33 1110.70 24.84 o -7 6 1 754.65 759.83 21.06 o -6 6 1 300.34 275.27 8.64 o -5 6 1 2988.99 2924.22 38.83 o -4 6 1 160.14 147.67 5.59 o -3 6 1 1754.94 1713.67 23.61 o -2 6 1 8753.10 9150.75 93.93 o -1 6 1 1915.21 1979.36 25.49 o 0 6 1 12740.16 13240.01 122.05 o 1 6 1 962.19 1001.68 17.85 o 2 6 1 12527.71 12742.10 130.34 o 3 6 1 13719.50 14207.22 149.90 o 4 6 1 3696.03 3923.86 46.25 o 5 6 1 2392.11 2277.48 47.70 o 6 6 1 1259.47 1151.74 19.99 o 7 6 1 2261.43 2209.93 34.88 o 8 6 1 1052.44 1034.06 18.97 o 9 6 1 27.52 34.16 9.81 o 10 6 1 177.23 194.42 18.47 o 11 6 1 20.55 12.19 8.03 o 12 6 1 158.43 162.68 21.27 o -12 7 1 386.89 304.87 24.12 o -11 7 1 448.64 395.43 41.84 o -10 7 1 0.62 -3.82 10.29 o -9 7 1 1287.58 1311.80 33.73 o -8 7 1 634.61 653.75 23.85 o -7 7 1 602.15 605.43 89.34 o -6 7 1 3646.27 3677.73 48.95 o -5 7 1 760.42 702.59 24.67 o -4 7 1 7178.49 7223.86 107.46 o -3 7 1 647.02 558.44 9.84 o -2 7 1 2133.96 1999.24 24.05 o -1 7 1 3990.61 4103.36 41.80 o 0 7 1 0.30 5.09 3.80 o 1 7 1 3586.25 3743.70 41.09 o 2 7 1 2956.02 3063.25 35.03 o 3 7 1 1238.83 1313.60 41.02 o 4 7 1 2453.18 2442.48 38.69 o 5 7 1 35.78 18.53 4.45 o 6 7 1 1503.88 1574.54 28.81 o 7 7 1 71.67 48.16 5.79 o 8 7 1 2083.62 2121.35 69.91 o 9 7 1 805.47 821.78 21.87 o 10 7 1 83.45 85.67 22.69 o 11 7 1 364.25 345.32 37.00 o -11 8 1 132.69 123.83 21.12 o -10 8 1 1326.84 1399.03 33.80 o -9 8 1 22.28 37.53 8.91 o -8 8 1 1383.93 1373.23 31.70 o -7 8 1 1695.73 1623.04 31.70 o -6 8 1 48.83 56.10 7.76 o -5 8 1 2192.29 2249.05 37.19 o -4 8 1 449.78 444.01 14.17 o -3 8 1 408.99 401.25 24.67 o -2 8 1 2140.87 2120.82 25.77 o -1 8 1 155.73 123.32 11.72 o 0 8 1 4634.14 4797.69 53.60 o 1 8 1 26.69 22.81 12.20 o 2 8 1 6082.74 6095.96 72.59 o 3 8 1 1184.20 1187.96 18.80 o 4 8 1 1732.83 1778.14 25.24 o 5 8 1 4.81 9.83 19.76 o 6 8 1 427.71 397.64 20.37 o 7 8 1 1107.49 1093.85 34.68 o 8 8 1 1502.50 1493.01 47.43 o 9 8 1 6.45 10.30 19.63 o 10 8 1 466.30 463.72 22.44 o 11 8 1 2.49 -24.12 21.26 o -10 9 1 5.62 -11.59 16.15 o -9 9 1 19.91 23.58 16.97 o -8 9 1 252.56 252.03 25.76 o -7 9 1 0.71 8.70 14.45 o -6 9 1 62.26 60.27 16.29 o -5 9 1 48.11 51.42 14.38 o -4 9 1 6279.20 6406.16 80.28 o -3 9 1 29.63 27.39 7.50 o -2 9 1 3286.02 3432.45 40.27 o -1 9 1 157.42 175.70 7.08 o 0 9 1 160.93 153.75 8.65 o 1 9 1 1186.56 1173.79 27.53 o 2 9 1 2827.95 2762.18 39.50 o 3 9 1 79.37 60.05 15.06 o 4 9 1 4898.71 4898.85 75.82 o 5 9 1 404.22 355.13 9.35 o 6 9 1 1809.13 1791.89 30.46 o 7 9 1 207.28 179.42 10.21 o 8 9 1 916.00 1009.01 26.30 o 9 9 1 176.19 161.69 23.78 o 10 9 1 26.51 32.56 29.58 o -9 10 1 1.27 -3.75 41.02 o -8 10 1 2179.49 2024.23 159.32 o -7 10 1 0.64 21.54 9.97 o -6 10 1 821.35 803.10 20.35 o -5 10 1 48.57 73.97 7.21 o -4 10 1 96.58 98.70 7.30 o -3 10 1 7.87 27.33 12.74 o -2 10 1 1244.61 1245.88 29.91 o -1 10 1 28.07 34.32 6.82 o 0 10 1 2704.72 2802.73 46.17 o 1 10 1 97.67 78.53 13.08 o 2 10 1 2653.55 2625.51 52.61 o 3 10 1 325.15 275.24 29.64 o 4 10 1 203.51 199.45 8.89 o 5 10 1 136.14 113.46 8.31 o 6 10 1 199.36 130.56 19.01 o 7 10 1 38.27 27.55 10.29 o 8 10 1 648.92 719.13 47.56 o 9 10 1 0.82 8.60 22.58 o -8 11 1 253.12 260.28 26.25 o -7 11 1 23.22 27.64 12.79 o -6 11 1 308.88 299.88 13.44 o -5 11 1 351.60 319.59 13.49 o -4 11 1 3890.92 4013.11 58.34 o -3 11 1 163.33 139.49 33.25 o -2 11 1 2543.08 2462.54 46.62 o -1 11 1 22.09 25.55 8.81 o 0 11 1 120.40 103.68 13.83 o 1 11 1 38.58 31.52 7.64 o 2 11 1 769.21 674.62 20.99 o 3 11 1 13.48 25.03 7.11 o 4 11 1 772.36 739.85 42.86 o 5 11 1 225.36 200.85 11.42 o 6 11 1 647.24 640.60 79.66 o 7 11 1 169.54 135.52 27.84 o 8 11 1 272.22 278.53 55.40 o -7 12 1 9.97 16.45 17.65 o -6 12 1 106.95 86.73 30.05 o -5 12 1 4.08 -0.32 9.14 o -4 12 1 0.88 10.60 19.97 o -3 12 1 23.71 30.98 9.20 o -2 12 1 393.72 373.77 41.43 o -1 12 1 78.56 92.45 19.42 o 0 12 1 1281.99 1307.12 28.71 o 1 12 1 18.77 21.80 8.18 o 2 12 1 2530.63 2593.59 56.20 o 3 12 1 34.72 24.91 9.45 o 4 12 1 420.76 465.76 18.53 o 5 12 1 0.12 4.03 15.24 o 6 12 1 198.86 147.97 20.31 o 7 12 1 89.39 162.36 219.28 o -5 13 1 0.10 1.16 16.16 o -4 13 1 484.37 497.56 101.19 o -3 13 1 223.78 196.35 45.25 o -2 13 1 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