#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:43:51 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180801 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013267.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_2013267_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.340 _cell_angle_gamma 90.000 _cell_length_a 15.7670 _cell_length_b 14.6400 _cell_length_c 19.1480 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fr1399IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' K98011' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.52 _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 0 167.56 162.35 15.68 o 3 0 0 1572.19 1438.84 64.20 o 4 0 0 56986.56 49286.97 2555.39 o 5 0 0 4975.89 5360.80 236.61 o 6 0 0 7199.22 7436.63 294.60 o 7 0 0 30825.62 31414.79 1571.02 o 8 0 0 9.60 22.61 32.35 o 9 0 0 17773.84 17672.86 691.45 o 10 0 0 1491.85 1608.15 116.01 o 11 0 0 11884.29 12075.31 517.43 o 12 0 0 3983.16 3781.21 210.06 o 13 0 0 1595.74 1424.87 124.30 o 14 0 0 549.54 629.93 109.69 o 15 0 0 3135.26 3326.44 260.93 o 16 0 0 4302.68 4844.32 355.58 o 17 0 0 27.39 32.94 65.36 o 18 0 0 800.44 918.07 126.83 o 1 1 0 7720.81 7612.83 346.41 o 2 1 0 166288.34 128677.29 7540.35 o 3 1 0 87.48 148.54 24.39 o 4 1 0 2020.45 2085.96 95.57 o 5 1 0 25991.53 24448.54 976.89 o 6 1 0 31276.43 30156.65 1245.28 o 7 1 0 3275.02 3092.83 138.65 o 8 1 0 1498.75 1509.74 95.67 o 9 1 0 7705.97 7500.47 351.84 o 10 1 0 191.14 189.68 47.90 o 11 1 0 4929.15 4967.19 251.62 o 12 1 0 0.38 19.11 53.54 o 13 1 0 3653.79 3884.10 243.60 o 14 1 0 2739.15 3004.46 226.05 o 15 1 0 42.79 40.78 73.69 o 16 1 0 1861.79 1827.45 284.18 o 17 1 0 292.64 235.38 65.17 o 18 1 0 2005.31 2306.57 209.90 o 0 2 0 114762.53 105795.38 5996.25 o 1 2 0 2356.91 2336.24 104.12 o 2 2 0 466.17 519.40 30.85 o 3 2 0 30758.03 30060.54 1339.34 o 4 2 0 108457.88 97016.15 4725.94 o 5 2 0 25042.55 23566.39 959.11 o 6 2 0 2129.86 2184.09 112.20 o 7 2 0 27144.42 25209.90 928.44 o 8 2 0 4740.76 4599.02 206.63 o 9 2 0 4419.83 4283.22 211.49 o 10 2 0 572.33 547.81 85.72 o 11 2 0 19591.78 20129.91 930.08 o 12 2 0 2827.66 2739.01 180.39 o 13 2 0 2321.07 2406.66 163.06 o 14 2 0 607.56 698.91 93.56 o 15 2 0 2955.05 2985.94 232.09 o 16 2 0 3274.28 3283.98 320.98 o 17 2 0 15.93 -15.63 202.18 o 18 2 0 525.55 570.38 128.63 o 1 3 0 149.00 185.06 24.27 o 2 3 0 32346.81 30236.88 1353.97 o 3 3 0 15581.36 15261.42 661.55 o 4 3 0 1555.43 1654.14 82.62 o 5 3 0 14522.06 14395.78 605.59 o 6 3 0 21762.05 21718.96 902.58 o 7 3 0 17598.39 17136.92 664.77 o 8 3 0 384.18 357.09 51.17 o 9 3 0 32114.90 31830.73 1306.82 o 10 3 0 385.07 391.00 70.00 o 11 3 0 618.20 585.18 81.15 o 12 3 0 1646.29 1731.38 135.73 o 13 3 0 7377.10 7850.98 460.86 o 14 3 0 1465.04 1478.81 146.77 o 15 3 0 74.48 128.27 88.89 o 16 3 0 721.45 678.71 113.05 o 17 3 0 249.83 214.16 111.70 o 18 3 0 952.94 962.42 149.89 o 0 4 0 30087.96 29778.39 1179.02 o 1 4 0 730.24 731.00 45.77 o 2 4 0 3610.95 3914.86 175.23 o 3 4 0 1265.22 1323.35 64.93 o 4 4 0 27437.56 26626.83 1064.67 o 5 4 0 18780.82 18672.65 744.38 o 6 4 0 1190.48 1189.23 71.11 o 7 4 0 50304.29 50787.73 2011.40 o 8 4 0 1766.00 1843.27 97.77 o 9 4 0 6402.33 6127.79 301.14 o 10 4 0 1604.59 1583.57 106.56 o 11 4 0 16660.90 17383.57 835.90 o 12 4 0 550.61 533.51 81.03 o 13 4 0 624.72 731.00 144.78 o 14 4 0 1924.31 1923.40 183.57 o 15 4 0 1415.62 1484.73 162.47 o 16 4 0 1033.33 1340.19 143.10 o 17 4 0 8.52 120.39 85.77 o 1 5 0 304.64 330.83 33.58 o 2 5 0 18293.18 17873.91 707.72 o 3 5 0 2115.01 2063.54 100.66 o 4 5 0 119.05 89.87 45.51 o 5 5 0 24126.00 24103.29 936.52 o 6 5 0 6495.75 6106.13 250.11 o 7 5 0 4820.62 4366.20 237.94 o 8 5 0 20.54 23.04 57.64 o 9 5 0 31111.85 32216.26 1447.29 o 10 5 0 107.91 150.41 52.10 o 11 5 0 1748.08 1656.65 125.27 o 12 5 0 1661.10 1630.46 130.48 o 13 5 0 4218.35 4227.01 324.15 o 14 5 0 191.51 226.02 126.78 o 15 5 0 288.37 334.19 104.10 o 16 5 0 209.25 339.85 95.31 o 17 5 0 380.34 326.38 102.30 o 0 6 0 11265.97 11133.92 506.61 o 1 6 0 506.50 494.44 42.43 o 2 6 0 177.48 177.60 34.05 o 3 6 0 9685.18 9593.49 394.89 o 4 6 0 13037.87 13061.91 524.08 o 5 6 0 1850.97 1735.22 88.47 o 6 6 0 1238.95 1094.60 77.39 o 7 6 0 27346.52 27161.83 1151.39 o 8 6 0 3737.28 3876.43 205.02 o 9 6 0 3911.92 3918.69 208.08 o 10 6 0 386.28 435.40 65.50 o 11 6 0 9393.14 9793.49 511.68 o 12 6 0 38.77 -0.83 38.65 o 13 6 0 594.23 555.77 119.73 o 14 6 0 730.85 679.52 111.51 o 15 6 0 547.18 567.44 202.34 o 16 6 0 493.04 447.69 94.44 o 17 6 0 14.52 40.78 103.77 o 1 7 0 837.58 877.48 58.35 o 2 7 0 33813.66 34207.15 1508.43 o 3 7 0 1941.62 2070.52 106.44 o 4 7 0 690.90 732.68 64.15 o 5 7 0 12971.06 13227.76 506.18 o 6 7 0 4916.56 4782.40 238.39 o 7 7 0 494.42 568.91 78.55 o 8 7 0 1438.99 1342.46 93.58 o 9 7 0 12666.27 12698.66 620.79 o 10 7 0 124.19 116.69 57.52 o 11 7 0 1895.54 1913.95 164.27 o 12 7 0 85.38 122.07 78.21 o 13 7 0 3001.04 3108.25 248.80 o 14 7 0 285.27 404.50 191.88 o 15 7 0 48.32 93.68 80.72 o 16 7 0 483.87 558.68 135.31 o 0 8 0 10023.90 9190.86 386.53 o 1 8 0 201.53 169.88 38.91 o 2 8 0 108.20 124.13 40.11 o 3 8 0 18635.09 18329.39 758.35 o 4 8 0 9043.46 9449.35 382.95 o 5 8 0 100.31 75.33 40.87 o 6 8 0 1111.89 1048.26 123.56 o 7 8 0 9183.51 9190.86 504.55 o 8 8 0 2522.39 2504.27 154.01 o 9 8 0 1241.28 1168.08 126.21 o 10 8 0 886.87 760.43 131.54 o 11 8 0 2319.62 2288.88 188.47 o 12 8 0 36.70 42.98 70.61 o 13 8 0 503.09 508.22 101.30 o 14 8 0 448.26 450.96 100.64 o 15 8 0 224.24 211.91 83.78 o 16 8 0 552.17 478.83 114.49 o 1 9 0 3590.35 3878.34 191.67 o 2 9 0 13098.07 13587.68 602.70 o 3 9 0 2155.32 2128.35 117.85 o 4 9 0 2013.79 2119.85 126.12 o 5 9 0 8589.26 8877.86 487.17 o 6 9 0 889.83 845.87 75.18 o 7 9 0 439.49 432.85 67.87 o 8 9 0 3000.43 3189.42 205.09 o 9 9 0 1118.16 1227.73 106.75 o 10 9 0 592.27 603.93 114.21 o 11 9 0 1371.57 1489.49 142.53 o 12 9 0 330.17 350.15 86.38 o 13 9 0 1099.63 990.29 135.59 o 14 9 0 731.10 601.66 107.96 o 15 9 0 355.97 353.61 119.23 o 0 10 0 10534.92 10296.22 462.18 o 1 10 0 3558.03 3575.90 209.80 o 2 10 0 11.74 5.83 76.37 o 3 10 0 7050.74 6861.66 341.61 o 4 10 0 5526.91 5358.53 279.35 o 5 10 0 68.99 105.66 51.57 o 6 10 0 290.39 274.17 77.46 o 7 10 0 2705.59 2785.92 177.05 o 8 10 0 92.69 126.19 90.58 o 9 10 0 143.08 132.49 60.93 o 10 10 0 2872.88 2589.68 202.04 o 11 10 0 691.02 604.69 113.52 o 12 10 0 0.74 -0.24 22.05 o 13 10 0 723.87 793.89 124.01 o 14 10 0 849.10 846.77 114.63 o 1 11 0 5518.33 5799.83 309.38 o 2 11 0 3317.57 3354.90 206.77 o 3 11 0 2985.63 2846.35 162.56 o 4 11 0 1516.65 1609.38 139.52 o 5 11 0 3647.16 3786.89 227.28 o 6 11 0 850.06 819.23 82.81 o 7 11 0 3.87 3.03 63.15 o 8 11 0 1906.91 1911.28 162.80 o 9 11 0 913.48 979.69 118.49 o 10 11 0 146.06 141.87 82.48 o 11 11 0 263.69 302.37 85.63 o 12 11 0 2000.16 2016.27 269.48 o 13 11 0 16.48 -55.93 446.53 o 14 11 0 40.69 95.48 84.21 o 0 12 0 325.14 333.65 70.83 o 1 12 0 6312.90 6551.66 383.64 o 2 12 0 1584.34 1610.64 124.75 o 3 12 0 3461.53 3491.75 209.14 o 4 12 0 2442.97 2375.07 173.98 o 5 12 0 616.59 626.07 76.23 o 6 12 0 3006.81 3060.39 214.52 o 7 12 0 826.60 815.70 97.56 o 8 12 0 242.25 260.57 81.48 o 9 12 0 0.06 13.40 69.31 o 10 12 0 1652.05 1013.69 247.91 o 11 12 0 299.22 332.51 95.41 o 12 12 0 0.69 76.68 94.58 o 13 12 0 391.23 400.19 93.58 o 1 13 0 3249.74 3250.54 214.07 o 2 13 0 1293.52 1281.15 112.36 o 3 13 0 4097.99 4015.62 265.24 o 4 13 0 2956.75 3115.12 247.36 o 5 13 0 1421.52 1368.51 141.18 o 6 13 0 677.06 694.03 109.45 o 7 13 0 0.84 23.04 88.80 o 8 13 0 818.64 1003.91 120.91 o 9 13 0 501.65 553.59 123.11 o 10 13 0 44.19 0.28 80.51 o 11 13 0 111.70 142.60 85.63 o 12 13 0 1221.99 1334.58 158.54 o 0 14 0 1455.94 1470.55 168.77 o 1 14 0 2804.88 2940.71 220.29 o 2 14 0 490.53 493.75 85.48 o 3 14 0 1664.44 1722.43 157.12 o 4 14 0 761.03 655.67 116.62 o 5 14 0 903.74 1040.31 124.08 o 6 14 0 1932.89 1949.14 192.94 o 7 14 0 204.79 286.01 97.85 o 8 14 0 76.18 94.89 87.24 o 9 14 0 3.43 -5.19 122.95 o 10 14 0 1363.62 1402.89 192.52 o 1 15 0 1666.91 1696.97 168.62 o 2 15 0 402.27 407.60 115.58 o 3 15 0 1107.15 1107.89 166.97 o 4 15 0 1117.95 1130.53 136.59 o 5 15 0 525.59 596.40 108.24 o 6 15 0 114.22 96.69 104.10 o 7 15 0 241.56 243.48 100.38 o 8 15 0 2016.95 2111.35 274.36 o 9 15 0 55.60 234.90 96.24 o 0 16 0 85.70 100.05 91.12 o 1 16 0 990.53 1103.79 160.53 o 2 16 0 633.54 597.89 145.99 o 3 16 0 774.08 933.98 174.00 o 4 16 0 20.39 50.77 104.38 o 5 16 0 1381.70 1444.69 154.42 o 6 16 0 1994.61 2097.23 219.87 o 7 16 0 127.74 260.57 115.75 o 1 17 0 435.27 505.45 92.71 o 2 17 0 0.07 37.70 94.67 o 3 17 0 950.32 1084.45 127.71 o -18 1 1 71.16 183.80 99.31 o -17 1 1 22.75 -39.62 305.28 o -16 1 1 62.38 58.49 84.73 o -15 1 1 4.04 -2.51 88.63 o -14 1 1 167.58 154.20 63.06 o -13 1 1 45.09 -31.02 254.77 o -12 1 1 770.92 718.59 80.01 o -11 1 1 0.33 -12.65 114.66 o -10 1 1 1286.05 1435.33 118.92 o -9 1 1 1569.36 1601.99 151.50 o -8 1 1 325.15 333.65 50.60 o -7 1 1 1478.15 1632.94 99.50 o -6 1 1 228.95 196.52 32.80 o -5 1 1 146.84 152.31 30.00 o -4 1 1 1115.42 1169.15 59.98 o -3 1 1 5523.41 5286.68 243.93 o -2 1 1 810.82 786.10 45.73 o -1 1 1 5947.98 6043.75 270.38 o 0 1 1 4779.85 4676.57 195.74 o 1 1 1 98.15 142.22 12.83 o 2 1 1 2254.98 2094.42 108.45 o 3 1 1 34520.30 32271.53 1393.26 o 4 1 1 109.93 154.99 29.51 o 5 1 1 12.84 24.86 26.55 o 6 1 1 2127.46 2224.54 114.68 o 7 1 1 173.03 202.61 42.06 o 8 1 1 97.77 160.79 39.02 o 9 1 1 113.14 134.98 46.13 o 10 1 1 206.12 256.62 57.19 o 11 1 1 82.63 69.31 53.80 o 12 1 1 47.25 20.46 48.16 o 13 1 1 38.14 111.44 69.52 o 14 1 1 68.74 44.00 72.06 o 15 1 1 111.31 149.28 90.24 o 16 1 1 4.36 21.17 94.60 o 17 1 1 25.88 31.90 71.77 o 18 1 1 11.35 30.17 100.43 o -18 2 1 28.53 54.32 136.11 o -17 2 1 35.40 43.78 75.97 o -16 2 1 2.72 -38.65 402.18 o -15 2 1 173.37 180.89 79.07 o -14 2 1 112.54 131.78 74.54 o -13 2 1 551.49 568.91 85.89 o -12 2 1 4656.31 4805.84 285.89 o -11 2 1 801.52 763.82 81.65 o -10 2 1 450.47 443.81 62.23 o -9 2 1 24.75 45.23 41.61 o -8 2 1 138.44 147.03 58.96 o -7 2 1 1925.07 2146.84 105.52 o -6 2 1 835.98 864.77 55.20 o -5 2 1 0.55 0.38 28.84 o -4 2 1 944.49 864.77 50.68 o -3 2 1 55856.80 53343.76 2658.47 o -2 2 1 15173.34 14936.20 688.33 o -1 2 1 31.70 59.44 15.18 o 0 2 1 560.01 623.75 31.52 o 1 2 1 2.95 7.58 13.99 o 2 2 1 22714.18 22951.52 1025.77 o 3 2 1 19068.74 18462.97 761.10 o 4 2 1 3603.82 3517.25 177.05 o 5 2 1 6774.40 7103.38 334.62 o 6 2 1 6327.25 6504.42 250.70 o 7 2 1 793.37 768.93 66.56 o 8 2 1 3308.94 3614.64 166.54 o 9 2 1 337.50 391.00 76.06 o 10 2 1 1059.73 1123.30 124.82 o 11 2 1 174.42 123.44 58.13 o 12 2 1 1591.82 1518.12 107.93 o 13 2 1 2655.68 2602.23 229.22 o 14 2 1 1231.27 1110.97 141.56 o 15 2 1 227.64 313.17 100.21 o 16 2 1 2.63 -38.65 513.17 o 17 2 1 87.34 68.53 75.42 o 18 2 1 0.32 108.22 138.31 o -18 3 1 51.23 15.27 82.52 o -17 3 1 152.53 175.94 109.40 o -16 3 1 510.95 433.48 103.17 o -15 3 1 158.11 138.22 77.08 o -14 3 1 1050.64 1079.38 134.48 o -13 3 1 49.54 53.42 56.24 o -12 3 1 4.81 9.00 60.67 o -11 3 1 285.95 307.74 63.18 o -10 3 1 2196.24 2034.29 133.27 o -9 3 1 353.09 392.83 73.81 o -8 3 1 4432.41 4716.66 213.47 o -7 3 1 52.37 34.38 37.53 o -6 3 1 2326.17 2446.09 196.35 o -5 3 1 16800.00 17326.80 668.44 o -4 3 1 5664.56 5832.69 244.45 o -3 3 1 101732.95 93850.25 3941.07 o -2 3 1 1465.72 1610.64 82.76 o -1 3 1 16733.22 16852.07 763.11 o 0 3 1 4342.68 4805.84 206.96 o 1 3 1 8.03 37.51 19.99 o 2 3 1 41.95 90.43 37.75 o 3 3 1 1429.75 1420.23 80.04 o 4 3 1 92.66 32.77 27.30 o 5 3 1 16324.62 16740.40 649.07 o 6 3 1 7.16 4.45 38.22 o 7 3 1 2814.82 2802.19 127.07 o 8 3 1 399.62 440.56 57.49 o 9 3 1 1381.58 1465.81 100.17 o 10 3 1 562.56 646.25 77.46 o 11 3 1 1756.11 1759.68 112.31 o 12 3 1 374.24 345.56 77.24 o 13 3 1 276.00 265.07 77.17 o 14 3 1 0.00 36.02 87.36 o 15 3 1 304.60 288.09 86.19 o 16 3 1 368.89 339.85 78.85 o 17 3 1 119.82 139.66 86.57 o -17 4 1 29.18 131.78 90.46 o -16 4 1 329.22 287.57 104.38 o -15 4 1 161.78 203.06 89.46 o -14 4 1 689.98 645.47 99.31 o -13 4 1 1659.26 1600.76 130.52 o -12 4 1 2749.02 2659.06 188.85 o -11 4 1 176.63 180.89 69.12 o -10 4 1 1200.49 1210.54 111.37 o -9 4 1 1467.88 1415.59 106.54 o -8 4 1 4367.99 4370.27 231.94 o -7 4 1 14017.35 14685.24 574.36 o -6 4 1 2658.52 2772.94 134.53 o -5 4 1 7506.54 7763.96 352.55 o -4 4 1 5.63 381.93 228.56 o -3 4 1 1501.98 1499.01 81.03 o -2 4 1 8535.64 8434.08 356.12 o -1 4 1 6175.98 6125.38 257.73 o 0 4 1 23082.83 23538.05 1052.95 o 1 4 1 4214.78 4489.07 185.58 o 2 4 1 13721.71 13573.33 588.04 o 3 4 1 5574.77 5711.10 239.57 o 4 4 1 2361.41 2306.57 125.65 o 5 4 1 1261.18 1287.76 76.20 o 6 4 1 7115.49 7946.72 307.27 o 7 4 1 2198.35 2085.96 109.64 o 8 4 1 1352.49 1326.71 102.01 o 9 4 1 3169.73 3115.12 164.91 o 10 4 1 1936.48 2088.78 119.56 o 11 4 1 161.75 195.67 55.10 o 12 4 1 57.09 34.00 76.82 o 13 4 1 1398.48 1285.56 128.01 o 14 4 1 667.81 615.32 136.66 o 15 4 1 274.84 289.65 108.43 o 16 4 1 100.32 120.03 91.71 o 17 4 1 8.85 49.02 106.89 o -17 5 1 143.85 75.59 97.40 o -16 5 1 1090.52 950.04 115.72 o -15 5 1 191.38 284.96 101.82 o -14 5 1 161.87 220.51 88.66 o -13 5 1 98.68 116.69 88.11 o -12 5 1 115.67 176.77 67.11 o -11 5 1 2717.52 2657.48 165.00 o -10 5 1 2410.17 2271.24 143.74 o -9 5 1 1514.09 1458.75 106.96 o -8 5 1 938.20 1011.72 90.05 o -7 5 1 4730.12 4466.41 199.50 o -6 5 1 3536.18 3564.87 183.76 o -5 5 1 16613.50 17294.41 708.29 o -4 5 1 18987.16 18913.14 744.92 o -3 5 1 153.14 169.07 42.81 o -2 5 1 237.71 245.39 148.97 o -1 5 1 4696.06 4904.49 228.46 o 0 5 1 65.60 34.38 26.52 o 1 5 1 563.62 500.62 39.95 o 2 5 1 1790.60 1726.27 107.41 o 3 5 1 1566.05 1632.94 78.36 o 4 5 1 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