#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/32/2013265.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_2013265_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 98.760 _cell_angle_gamma 90.000 _cell_length_a 11.7360 _cell_length_b 12.0600 _cell_length_c 18.0540 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fr1399IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SBIII/92A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.00 _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 4 0 0 7749.27 6676.73 212.78 o 6 0 0 185.57 216.64 11.30 o 8 0 0 521.37 630.26 21.68 o 10 0 0 3771.38 3996.20 108.05 o 12 0 0 1379.08 1560.24 72.21 o 2 1 0 947.71 1664.88 54.04 o 3 1 0 1188.41 1282.05 26.90 o 4 1 0 39719.07 38107.81 825.63 o 5 1 0 1225.78 1258.49 35.79 o 6 1 0 28301.64 27891.07 564.39 o 7 1 0 337.72 333.39 10.09 o 8 1 0 60.04 127.71 7.67 o 9 1 0 676.96 693.31 21.58 o 10 1 0 583.13 554.05 20.85 o 11 1 0 428.53 448.89 17.51 o 12 1 0 254.08 212.77 16.00 o 13 1 0 68.28 78.42 13.49 o 1 2 0 5564.92 5519.15 242.18 o 2 2 0 1954.93 1959.58 42.95 o 3 2 0 3060.96 3212.53 69.44 o 4 2 0 2983.93 2474.49 52.04 o 5 2 0 1765.63 2051.61 39.11 o 6 2 0 64.99 52.10 6.89 o 7 2 0 48.55 49.21 14.14 o 8 2 0 1707.04 1837.71 36.95 o 9 2 0 150.84 170.47 9.55 o 10 2 0 10797.79 11047.73 242.11 o 11 2 0 73.36 84.44 28.39 o 12 2 0 1597.54 1644.95 41.88 o 13 2 0 321.99 308.72 28.86 o 1 3 0 15593.51 15999.08 510.39 o 2 3 0 5454.16 7683.59 188.71 o 3 3 0 250.20 187.50 8.55 o 4 3 0 10582.24 10012.24 194.80 o 5 3 0 208.67 121.88 5.48 o 6 3 0 16309.44 15876.25 318.68 o 7 3 0 3376.48 3775.63 77.83 o 8 3 0 40.54 33.55 7.41 o 9 3 0 491.66 530.70 20.37 o 10 3 0 1730.06 1653.68 34.92 o 11 3 0 517.25 543.76 25.43 o 12 3 0 6.08 -8.17 16.79 o 13 3 0 2.47 18.78 14.47 o 0 4 0 25813.02 23031.88 760.58 o 1 4 0 165.81 141.75 4.75 o 2 4 0 9247.46 9835.62 254.74 o 3 4 0 8734.82 8828.61 184.21 o 4 4 0 3131.96 2962.46 67.57 o 5 4 0 8271.23 8962.82 174.49 o 6 4 0 27.44 3.49 5.52 o 7 4 0 2865.36 3027.61 58.40 o 8 4 0 40.60 65.89 7.58 o 9 4 0 447.07 442.95 28.80 o 10 4 0 4293.32 4432.87 95.90 o 11 4 0 779.54 741.35 22.71 o 12 4 0 510.63 513.83 20.89 o 13 4 0 1140.26 1043.52 31.59 o 1 5 0 10698.40 10870.06 252.64 o 2 5 0 1132.23 1032.71 25.09 o 3 5 0 1816.50 1716.49 37.88 o 4 5 0 420.16 334.48 7.87 o 5 5 0 96.46 70.03 6.03 o 6 5 0 4934.77 4677.68 89.44 o 7 5 0 8767.93 8836.40 174.05 o 8 5 0 34.62 45.76 13.37 o 9 5 0 3785.38 3635.68 82.23 o 10 5 0 1135.79 1128.74 29.55 o 11 5 0 917.75 821.28 30.52 o 12 5 0 2.31 19.25 10.13 o 0 6 0 1260.59 1103.77 50.63 o 1 6 0 1866.61 1701.21 37.38 o 2 6 0 113.61 154.79 6.87 o 3 6 0 15531.03 14947.50 324.49 o 4 6 0 7475.39 7594.20 168.24 o 5 6 0 3038.42 3226.51 61.90 o 6 6 0 460.42 422.83 13.08 o 7 6 0 1161.55 1111.48 25.86 o 8 6 0 58.59 98.36 7.42 o 9 6 0 463.18 441.58 15.23 o 10 6 0 653.52 647.68 21.13 o 11 6 0 483.04 475.17 22.69 o 12 6 0 337.20 334.22 16.89 o 1 7 0 6816.57 7049.51 156.74 o 2 7 0 134.85 88.52 11.95 o 3 7 0 8740.75 8821.04 212.26 o 4 7 0 453.51 478.08 13.54 o 5 7 0 28.82 18.87 8.43 o 6 7 0 226.32 193.98 10.45 o 7 7 0 2449.43 2519.16 54.95 o 8 7 0 257.52 279.21 13.51 o 9 7 0 3006.19 2947.16 78.33 o 10 7 0 67.46 85.03 10.97 o 11 7 0 581.13 469.24 60.67 o 12 7 0 128.42 169.11 16.60 o 0 8 0 1031.95 1097.23 31.82 o 1 8 0 1682.91 1571.74 33.30 o 2 8 0 39.51 54.01 19.01 o 3 8 0 5884.49 5698.54 147.46 o 4 8 0 759.58 726.33 20.04 o 5 8 0 2563.59 2821.04 72.54 o 6 8 0 1152.56 1131.18 29.40 o 7 8 0 3509.21 3523.45 109.04 o 8 8 0 31.72 73.80 16.22 o 9 8 0 444.82 436.57 15.04 o 10 8 0 22.05 26.26 11.24 o 11 8 0 237.55 205.70 13.94 o 1 9 0 1767.48 1807.35 37.99 o 2 9 0 2829.76 2914.77 87.13 o 3 9 0 2488.02 2405.57 62.93 o 4 9 0 972.69 1041.66 30.95 o 5 9 0 661.73 625.75 18.35 o 6 9 0 241.87 243.30 64.38 o 7 9 0 935.80 923.54 32.24 o 8 9 0 144.06 182.04 12.94 o 9 9 0 1302.69 1226.64 54.10 o 10 9 0 0.60 24.41 24.01 o 0 10 0 33.36 49.78 6.03 o 1 10 0 786.31 786.35 18.05 o 2 10 0 675.32 691.91 21.06 o 3 10 0 1404.00 1373.30 35.47 o 4 10 0 270.51 346.80 16.60 o 5 10 0 398.31 381.65 14.40 o 6 10 0 635.30 657.69 24.75 o 7 10 0 388.41 384.28 24.20 o 8 10 0 743.12 787.84 37.05 o 9 10 0 49.72 54.55 7.99 o 1 11 0 577.80 584.83 17.02 o 2 11 0 904.69 962.07 25.27 o 3 11 0 1069.10 1101.23 31.89 o 4 11 0 1122.96 1051.99 32.40 o 5 11 0 222.95 217.02 9.26 o 6 11 0 16.57 36.91 15.09 o 7 11 0 135.19 142.78 74.99 o 8 11 0 298.44 335.66 13.00 o 0 12 0 578.47 534.38 32.07 o 1 12 0 293.43 283.92 10.22 o 2 12 0 1304.68 1322.29 35.78 o 3 12 0 635.21 606.13 21.33 o 4 12 0 78.56 107.65 8.91 o 5 12 0 309.51 277.01 121.75 o 6 12 0 164.47 183.85 19.37 o 7 12 0 4.46 39.22 17.01 o 1 13 0 34.39 44.38 12.26 o 2 13 0 235.13 269.50 13.24 o 3 13 0 3.20 23.57 13.59 o 4 13 0 451.67 479.83 30.19 o 5 13 0 3.89 5.13 13.37 o 0 14 0 373.15 320.40 45.95 o 1 14 0 10.77 16.88 7.70 o 2 14 0 681.32 677.50 28.56 o -13 0 1 268.90 197.90 30.01 o -11 0 1 1464.96 1456.49 59.19 o -9 0 1 1110.79 1045.77 41.11 o -7 0 1 24295.91 24009.55 648.65 o -5 0 1 37646.58 35485.96 1118.93 o -3 0 1 1100.80 924.07 26.62 o 3 0 1 1687.50 1870.56 66.18 o 5 0 1 42548.57 41920.81 1349.39 o 7 0 1 2392.79 2604.19 74.72 o 9 0 1 11.22 28.43 34.67 o 11 0 1 28.63 49.38 36.05 o 13 0 1 360.34 261.82 33.46 o -13 1 1 109.16 118.37 16.21 o -12 1 1 307.41 340.66 15.23 o -11 1 1 4772.24 4975.57 104.98 o -10 1 1 0.69 16.02 6.79 o -9 1 1 1972.09 1934.45 39.67 o -8 1 1 359.67 427.49 21.00 o -7 1 1 1834.37 2132.93 42.80 o -6 1 1 755.53 1080.71 21.25 o -5 1 1 5213.43 4570.72 100.38 o -4 1 1 305.11 277.07 7.55 o -3 1 1 1125.20 1436.71 29.73 o -2 1 1 3367.52 3613.66 109.04 o 2 1 1 8886.04 9466.58 312.55 o 3 1 1 32.52 89.65 4.50 o 4 1 1 54.36 88.17 10.48 o 5 1 1 426.35 235.03 7.27 o 6 1 1 2406.03 2413.80 49.41 o 7 1 1 46.17 9.36 7.89 o 8 1 1 624.30 661.12 20.61 o 9 1 1 10782.53 11062.86 210.60 o 10 1 1 194.89 187.12 10.42 o 11 1 1 6018.04 5911.62 137.91 o 12 1 1 205.02 221.11 19.54 o 13 1 1 6.98 31.06 17.67 o -13 2 1 338.49 236.87 15.24 o -12 2 1 329.20 325.76 16.14 o -11 2 1 2937.68 2913.41 75.85 o -10 2 1 643.09 687.02 19.68 o -9 2 1 1298.69 1275.93 28.71 o -8 2 1 3247.06 3247.46 60.42 o -7 2 1 13452.36 13087.49 245.76 o -6 2 1 634.78 627.27 14.55 o -5 2 1 18079.70 18188.24 409.48 o -4 2 1 1470.70 1529.74 34.51 o -3 2 1 1900.13 1267.46 126.95 o -2 2 1 9218.89 9340.41 241.39 o 0 2 1 1291.89 1370.92 59.80 o 1 2 1 6542.64 5024.19 258.64 o 2 2 1 9999.36 9718.87 221.17 o 3 2 1 13756.10 13447.25 283.73 o 4 2 1 1423.48 1494.95 34.78 o 5 2 1 45262.02 44919.55 939.47 o 6 2 1 113.12 29.53 6.05 o 7 2 1 1827.43 2080.26 46.96 o 8 2 1 1194.38 1164.72 27.08 o 9 2 1 15.76 6.50 7.75 o 10 2 1 606.99 721.75 30.96 o 11 2 1 5.68 -13.63 22.40 o 12 2 1 191.95 165.42 29.61 o 13 2 1 433.84 351.84 27.47 o -13 3 1 270.58 245.96 20.85 o -12 3 1 928.90 874.65 23.12 o -11 3 1 3677.01 3836.05 86.69 o -10 3 1 67.47 77.94 22.64 o -9 3 1 1328.11 1443.27 32.18 o -8 3 1 26.04 33.16 17.18 o -7 3 1 900.14 977.80 20.52 o -6 3 1 1482.38 1745.49 32.93 o -5 3 1 5784.98 4876.74 94.96 o -4 3 1 5209.27 5212.85 129.55 o -3 3 1 187.25 176.41 9.49 o -2 3 1 43988.93 43967.27 2006.78 o -1 3 1 26127.80 22462.90 719.12 o 0 3 1 2653.59 2728.60 65.07 o 1 3 1 42601.79 43823.15 1997.23 o 2 3 1 345.14 322.30 351.46 o 3 3 1 621.65 348.32 9.29 o 4 3 1 2401.92 2294.30 45.90 o 5 3 1 2585.53 2100.54 43.33 o 6 3 1 2682.50 2924.77 60.75 o 7 3 1 143.47 118.50 9.60 o 8 3 1 24.23 42.54 10.28 o 9 3 1 9160.91 9036.21 195.31 o 10 3 1 4.52 -10.40 23.63 o 11 3 1 1968.99 2086.18 55.41 o 12 3 1 1137.96 1088.10 29.86 o 13 3 1 3.95 17.42 18.26 o -13 4 1 15.50 35.21 15.27 o -12 4 1 437.68 421.31 16.99 o -11 4 1 1760.55 1745.07 48.64 o -10 4 1 2194.84 2259.80 58.59 o -9 4 1 595.60 565.12 16.55 o -8 4 1 4941.12 5281.29 99.30 o -7 4 1 5147.99 5131.29 98.47 o -6 4 1 2641.71 2708.90 53.46 o -5 4 1 11245.88 11026.52 209.76 o -4 4 1 72.57 41.96 6.78 o -3 4 1 506.50 793.07 17.84 o -2 4 1 987.88 967.40 33.48 o -1 4 1 4129.23 4524.58 105.32 o 0 4 1 4767.51 4866.72 115.56 o 1 4 1 19141.77 17591.06 437.98 o 2 4 1 7581.23 7315.52 182.87 o 3 4 1 20055.77 20489.74 422.51 o 4 4 1 60.22 42.09 4.49 o 5 4 1 13979.78 13575.54 274.44 o 6 4 1 1557.66 1481.85 28.60 o 7 4 1 17.91 42.15 8.22 o 8 4 1 1081.55 1130.58 29.55 o 9 4 1 183.89 175.23 10.43 o 10 4 1 1749.53 1855.65 48.53 o 11 4 1 39.11 54.58 6.67 o 12 4 1 1532.73 1473.09 58.18 o 13 4 1 100.95 94.44 19.02 o -13 5 1 7.43 25.54 21.81 o -12 5 1 702.64 728.66 28.47 o -11 5 1 555.56 569.93 17.69 o -10 5 1 57.54 57.18 8.05 o -9 5 1 314.78 359.45 24.90 o -8 5 1 150.97 175.26 9.75 o -7 5 1 2.50 13.16 7.27 o -6 5 1 2602.56 2759.53 59.01 o -5 5 1 2827.86 2562.43 48.23 o -4 5 1 2897.56 2857.41 53.92 o -3 5 1 436.23 524.20 15.79 o -2 5 1 19316.65 19825.66 614.17 o -1 5 1 15451.28 14176.18 351.44 o 0 5 1 6.65 36.81 3.36 o 1 5 1 5279.25 5475.01 131.13 o 2 5 1 9919.27 10057.29 259.48 o 3 5 1 3059.51 2773.37 72.11 o 4 5 1 4393.39 4005.09 83.49 o 5 5 1 858.92 826.68 18.87 o 6 5 1 4152.48 4489.49 86.00 o 7 5 1 933.70 900.48 22.18 o 8 5 1 2771.33 2917.64 67.59 o 9 5 1 3134.79 3164.99 74.14 o 10 5 1 249.68 197.66 16.09 o 11 5 1 523.21 550.38 34.02 o 12 5 1 442.59 454.13 19.96 o -12 6 1 19.11 19.22 7.91 o -11 6 1 408.11 408.78 19.31 o -10 6 1 1401.24 1402.88 44.44 o -9 6 1 989.53 940.55 27.82 o -8 6 1 2201.51 2111.38 54.25 o -7 6 1 669.56 657.21 16.41 o -6 6 1 1053.64 1011.69 22.49 o -5 6 1 1908.97 1820.21 33.76 o -4 6 1 16.56 18.27 12.53 o -3 6 1 1252.50 1089.58 72.58 o -2 6 1 9101.01 9467.02 249.50 o -1 6 1 519.61 569.03 13.63 o 0 6 1 15488.24 16152.99 353.11 o 1 6 1 5275.31 4705.73 106.40 o 2 6 1 20497.73 20170.55 475.61 o 3 6 1 9876.43 10073.62 212.82 o 4 6 1 1580.48 1597.62 37.26 o 5 6 1 1380.67 1280.16 26.27 o 6 6 1 1733.56 1574.73 34.85 o 7 6 1 103.83 112.37 8.15 o 8 6 1 2344.60 2228.60 53.39 o 9 6 1 679.83 688.83 19.28 o 10 6 1 623.10 607.93 22.70 o 11 6 1 44.06 99.97 16.30 o 12 6 1 412.15 411.12 26.43 o -12 7 1 974.28 834.08 115.73 o -11 7 1 200.15 206.32 25.53 o -10 7 1 97.74 65.28 14.10 o -9 7 1 2.53 31.81 8.11 o -8 7 1 765.23 738.80 32.40 o -7 7 1 182.97 201.96 9.63 o -6 7 1 3263.94 3280.86 80.47 o -5 7 1 2232.06 2183.33 53.29 o -4 7 1 10316.68 10537.22 232.49 o -3 7 1 226.50 279.78 8.29 o -2 7 1 4775.77 4661.44 118.19 o -1 7 1 3383.89 3246.11 90.62 o 0 7 1 24.69 35.21 4.71 o 1 7 1 4.27 38.60 8.33 o 2 7 1 5190.17 5078.13 118.23 o 3 7 1 1243.31 1107.01 29.50 o 4 7 1 5279.08 5427.24 126.28 o 5 7 1 2.73 7.67 5.98 o 6 7 1 2184.79 2477.96 66.44 o 7 7 1 282.15 327.95 12.22 o 8 7 1 2565.10 2636.08 72.63 o 9 7 1 339.77 343.52 21.65 o 10 7 1 4.29 25.18 18.72 o 11 7 1 61.92 85.28 10.52 o -11 8 1 10.43 5.78 8.93 o -10 8 1 1621.89 1576.07 59.95 o -9 8 1 139.28 180.56 10.02 o -8 8 1 3330.74 3232.79 89.49 o -7 8 1 546.10 551.95 19.33 o -6 8 1 457.89 456.24 14.10 o -5 8 1 171.68 172.14 9.82 o -4 8 1 537.39 528.02 13.94 o -3 8 1 2578.28 2678.16 72.07 o -2 8 1 2379.87 2443.19 74.03 o -1 8 1 279.57 311.06 7.91 o 0 8 1 5557.13 5803.13 170.29 o 1 8 1 991.20 914.01 20.43 o 2 8 1 8685.93 8495.43 203.36 o 3 8 1 50.00 40.96 8.39 o 4 8 1 1024.26 967.81 24.23 o 5 8 1 703.35 697.28 18.95 o 6 8 1 392.64 412.17 15.14 o 7 8 1 237.05 258.35 13.15 o 8 8 1 3024.58 2882.50 64.50 o 9 8 1 309.00 307.88 13.55 o 10 8 1 789.06 760.38 34.91 o 11 8 1 114.28 145.51 11.75 o -10 9 1 28.82 19.77 8.02 o -9 9 1 835.48 851.98 39.99 o -8 9 1 233.58 248.70 13.87 o -7 9 1 375.90 422.83 20.01 o -6 9 1 81.07 96.76 9.09 o -5 9 1 32.40 51.60 7.75 o -4 9 1 5013.59 4966.24 122.04 o -3 9 1 1154.64 1231.71 47.94 o -2 9 1 2759.02 2797.22 93.31 o -1 9 1 7.47 19.72 4.57 o 0 9 1 207.88 235.34 8.48 o 1 9 1 374.72 409.13 11.61 o 2 9 1 2214.93 2120.77 53.26 o 3 9 1 2462.03 2575.14 67.54 o 4 9 1 4594.46 4550.72 132.01 o 5 9 1 100.22 91.18 9.59 o 6 9 1 2054.65 2130.35 82.80 o 7 9 1 130.56 122.44 7.76 o 8 9 1 1186.68 1201.16 51.79 o 9 9 1 18.18 54.40 15.36 o 10 9 1 0.01 21.05 13.33 o -9 10 1 8.74 32.86 11.37 o -8 10 1 1685.11 1672.36 69.55 o -7 10 1 83.96 64.96 51.10 o -6 10 1 368.17 367.59 20.64 o -5 10 1 1019.10 1074.18 32.92 o -4 10 1 125.35 140.68 15.98 o -3 10 1 1761.51 1908.61 56.42 o -2 10 1 726.86 761.46 18.70 o -1 10 1 107.47 117.67 8.06 o 0 10 1 2172.78 2123.15 49.84 o 1 10 1 307.69 351.23 10.00 o 2 10 1 2836.90 2857.15 108.65 o 3 10 1 130.44 130.98 11.29 o 4 10 1 325.24 326.67 12.30 o 5 10 1 50.55 77.30 8.30 o 6 10 1 297.34 280.90 38.35 o 7 10 1 528.05 632.49 24.20 o 8 10 1 544.45 502.07 26.37 o 9 10 1 94.97 104.41 9.86 o -8 11 1 33.62 56.50 16.53 o -7 11 1 323.47 341.87 28.83 o -6 11 1 271.85 233.34 39.04 o -5 11 1 244.93 199.09 33.82 o -4 11 1 2475.79 2573.37 86.44 o -3 11 1 284.36 315.99 17.00 o -2 11 1 2178.69 2082.21 55.29 o -1 11 1 246.52 216.76 38.84 o 0 11 1 29.49 28.23 14.09 o 1 11 1 785.00 811.20 21.30 o 2 11 1 1103.81 1056.51 30.50 o 3 11 1 1224.93 1394.86 44.95 o 4 11 1 228.45 209.66 10.77 o 5 11 1 157.13 129.28 58.13 o 6 11 1 223.91 213.00 76.01 o 7 11 1 983.35 964.84 32.45 o 8 11 1 101.29 104.90 12.97 o -7 12 1 86.59 98.28 16.94 o -6 12 1 76.99 78.59 15.84 o -5 12 1 497.63 428.70 87.02 o -4 12 1 1.32 46.82 33.33 o -3 12 1 1161.78 1172.19 82.49 o -2 12 1 23.36 21.59 8.18 o -1 12 1 115.96 121.15 7.40 o 0 12 1 291.44 260.64 8.94 o 1 12 1 31.21 47.39 7.18 o 2 12 1 502.13 542.64 23.23 o 3 12 1 775.37 732.23 20.94 o 4 12 1 95.15 95.23 17.72 o 5 12 1 661.13 576.50 51.74 o 6 12 1 521.07 490.05 43.07 o 7 12 1 683.68 700.36 55.42 o -5 13 1 2.26 13.46 13.66 o -4 13 1 1.44 18.97 24.67 o -3 13 1 258.15 275.59 21.71 o -2 13 1 40.97 41.02 6.18 o -1 13 1 533.32 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