#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215763.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_2215763_Fobs loop_ _publ_author_name 'Li, Shun-Li' 'Ping, Guang-Ju' 'Ma, Jian-Fang' _publ_section_title ; Aquachloridotriphenyltin(IV)--2-[1-(4-pyridylmethyl)-1H-imidazol-2-yl]pyridine (1/1) ; _journal_coeditor_code BG2120 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2830 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.945 _cell_angle_beta 71.953 _cell_angle_gamma 79.463 _cell_length_a 10.6430 _cell_length_b 11.1650 _cell_length_c 13.1960 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file bg2120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.66 _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, -z' 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 1 0 0 265.99 310.49 9.37 o 2 0 0 151.44 156.27 22.47 o 3 0 0 1818.67 1784.74 36.77 o 4 0 0 12515.04 12442.04 189.81 o 5 0 0 425.94 393.44 14.85 o 6 0 0 1003.66 1008.81 20.04 o 7 0 0 282.71 269.94 12.09 o 8 0 0 299.23 245.73 45.09 o 9 0 0 3.82 -4.68 4.68 o 10 0 0 125.16 183.04 26.36 o 11 0 0 101.51 82.09 20.87 o 12 0 0 5.91 13.38 14.18 o 13 0 0 57.72 30.11 18.13 o -12 1 0 173.68 161.57 31.18 o -11 1 0 185.89 184.25 28.63 o -10 1 0 51.77 34.05 15.39 o -9 1 0 679.89 656.10 27.57 o -8 1 0 594.18 622.14 25.03 o -7 1 0 66.70 55.80 8.97 o -6 1 0 77.66 71.38 7.04 o -5 1 0 3770.52 3672.08 40.50 o -4 1 0 2271.45 2139.69 145.86 o -3 1 0 290.09 277.80 12.58 o -2 1 0 562.45 568.16 10.10 o -1 1 0 7137.83 6906.99 50.91 o 0 1 0 953.15 597.63 10.90 o 1 1 0 11059.69 10839.54 120.15 o 2 1 0 9740.27 9664.98 136.08 o 3 1 0 63.68 65.45 3.99 o 4 1 0 2017.47 2049.00 23.81 o 5 1 0 6172.91 6441.94 69.10 o 6 1 0 2943.24 3008.26 44.05 o 7 1 0 210.68 224.03 13.06 o 8 1 0 371.61 263.19 98.58 o 9 1 0 845.05 860.90 29.69 o 10 1 0 104.94 84.16 19.00 o 11 1 0 19.94 29.57 14.25 o 12 1 0 187.09 201.71 32.58 o 13 1 0 94.94 119.02 28.50 o -12 2 0 8.59 31.04 19.27 o -11 2 0 12.77 34.45 16.19 o -10 2 0 337.60 309.45 22.27 o -9 2 0 73.13 49.36 10.82 o -8 2 0 11.52 7.56 5.42 o -7 2 0 1574.30 1583.99 30.41 o -6 2 0 421.83 426.05 18.14 o -5 2 0 141.94 149.01 8.62 o -4 2 0 946.07 902.48 17.57 o -3 2 0 1477.17 1452.52 20.77 o -2 2 0 429.32 450.79 10.05 o -1 2 0 15551.87 15851.38 128.34 o 0 2 0 4246.80 4268.08 114.60 o 1 2 0 14763.92 14315.19 160.09 o 2 2 0 192.95 187.67 12.54 o 3 2 0 5207.85 5249.69 55.44 o 4 2 0 4290.85 4293.44 51.68 o 5 2 0 1844.70 1788.08 23.60 o 6 2 0 1005.22 1016.26 18.82 o 7 2 0 306.17 305.17 16.16 o 8 2 0 702.48 755.05 26.35 o 9 2 0 8.32 3.67 6.78 o 10 2 0 176.37 178.09 27.16 o 11 2 0 75.19 110.19 23.15 o 12 2 0 2.20 -9.90 9.90 o 13 2 0 37.48 40.01 17.66 o -12 3 0 113.82 154.47 30.64 o -11 3 0 69.25 94.53 24.29 o -10 3 0 1.10 13.93 16.62 o -9 3 0 639.86 593.27 27.38 o -8 3 0 887.00 897.79 31.20 o -7 3 0 202.41 204.56 12.42 o -6 3 0 479.93 475.04 22.87 o -5 3 0 2688.67 2706.87 36.92 o -4 3 0 2115.88 2006.55 28.89 o -3 3 0 33.93 45.43 5.08 o -2 3 0 957.00 1008.05 28.77 o -1 3 0 4586.05 4546.12 51.89 o 0 3 0 522.30 521.22 14.42 o 1 3 0 2052.30 1940.48 27.28 o 2 3 0 1075.15 1049.04 20.79 o 3 3 0 492.33 455.75 38.64 o 4 3 0 637.09 596.49 17.57 o 5 3 0 4359.06 4171.51 65.93 o 6 3 0 1708.63 1596.35 23.75 o 7 3 0 114.77 103.97 10.88 o 8 3 0 495.24 529.91 22.35 o 9 3 0 1503.22 1518.58 39.96 o 10 3 0 383.24 403.28 37.46 o 11 3 0 129.50 125.98 25.36 o 12 3 0 139.97 127.92 26.36 o 13 3 0 164.82 197.96 34.52 o -10 4 0 194.99 230.51 22.11 o -9 4 0 19.88 14.16 9.53 o -8 4 0 132.25 135.79 12.42 o -7 4 0 281.36 280.26 14.87 o -6 4 0 366.37 331.41 14.62 o -5 4 0 44.83 40.95 9.48 o -4 4 0 2844.05 2881.59 60.11 o -3 4 0 812.31 685.77 21.07 o -2 4 0 659.56 655.15 19.87 o -1 4 0 3024.65 3128.50 63.89 o 0 4 0 11034.17 11181.03 100.37 o 1 4 0 4399.04 4265.53 49.69 o 2 4 0 96.10 106.51 11.04 o 3 4 0 284.76 234.99 11.88 o 4 4 0 4073.01 4005.74 53.56 o 5 4 0 3019.83 3066.06 47.54 o 6 4 0 3.03 7.49 9.63 o 7 4 0 751.41 715.35 23.99 o 8 4 0 370.26 359.14 25.12 o 9 4 0 159.41 156.75 26.23 o 10 4 0 128.34 123.83 24.49 o 11 4 0 242.75 242.25 33.58 o 12 4 0 1.86 19.20 13.05 o -10 5 0 2.33 -4.35 14.99 o -9 5 0 413.22 442.95 39.27 o -8 5 0 356.33 379.57 18.86 o -7 5 0 210.30 196.46 21.71 o -6 5 0 14.40 6.12 7.52 o -5 5 0 1421.47 1466.59 39.37 o -4 5 0 2306.63 2213.82 107.54 o -3 5 0 185.64 232.03 14.72 o -2 5 0 119.10 163.92 13.38 o -1 5 0 3969.96 3894.59 79.95 o 0 5 0 2973.73 3117.35 42.82 o 1 5 0 1203.17 1153.30 24.87 o 2 5 0 853.57 788.92 21.24 o 3 5 0 1532.42 1528.47 31.61 o 4 5 0 1366.40 1346.18 30.32 o 5 5 0 529.22 501.66 19.27 o 6 5 0 1474.50 1349.89 32.93 o 7 5 0 9.22 6.79 5.80 o 8 5 0 590.79 584.80 37.30 o 9 5 0 328.30 339.39 34.32 o 10 5 0 214.02 164.44 27.83 o 11 5 0 2.14 -7.49 10.30 o 12 5 0 126.68 128.32 28.97 o -10 6 0 159.57 155.14 31.31 o -9 6 0 101.68 86.03 23.88 o -8 6 0 30.59 52.45 19.80 o -7 6 0 167.93 189.13 26.89 o -6 6 0 172.77 160.83 23.28 o -5 6 0 135.12 146.57 15.25 o -4 6 0 451.29 467.91 33.05 o -3 6 0 1991.74 1866.61 59.54 o -2 6 0 154.68 126.18 18.33 o -1 6 0 393.60 490.24 16.93 o 0 6 0 3079.59 3155.61 86.10 o 1 6 0 5495.03 5479.05 83.96 o 2 6 0 298.21 293.00 15.37 o 4 6 0 3545.58 3482.06 54.72 o 5 6 0 1213.59 1139.31 30.71 o 6 6 0 0.95 -0.72 5.27 o 7 6 0 357.14 374.40 19.43 o 8 6 0 288.82 309.81 29.50 o 9 6 0 30.59 35.12 15.99 o 10 6 0 138.96 142.50 28.10 o 11 6 0 17.39 9.37 13.85 o 12 6 0 38.38 33.52 19.07 o -10 7 0 0.29 -10.70 22.75 o -9 7 0 115.51 147.92 31.51 o -8 7 0 436.53 524.37 45.43 o -7 7 0 143.60 179.76 29.50 o -6 7 0 37.37 54.79 17.93 o -5 7 0 676.01 619.04 40.54 o -4 7 0 1011.72 1004.05 48.97 o -3 7 0 69.79 99.08 19.40 o -2 7 0 660.83 726.68 40.68 o -1 7 0 1722.57 1726.43 34.71 o 0 7 0 778.91 783.89 23.51 o 1 7 0 211.74 204.92 13.79 o 2 7 0 2546.58 2447.29 55.33 o 3 7 0 190.83 181.97 14.25 o 4 7 0 18.16 14.84 7.69 o 5 7 0 1033.05 1054.31 31.24 o 6 7 0 1001.87 1044.74 32.20 o 7 7 0 2.72 -1.74 6.91 o 8 7 0 58.57 60.10 11.16 o 9 7 0 985.63 1028.14 57.40 o 10 7 0 33.16 66.37 20.00 o 11 7 0 23.25 4.82 13.98 o 12 7 0 74.98 75.33 25.76 o -9 8 0 119.97 105.70 29.64 o -8 8 0 0.06 -4.75 14.58 o -7 8 0 57.91 75.53 24.08 o -6 8 0 369.92 398.20 37.53 o -5 8 0 65.07 121.89 25.02 o -4 8 0 450.75 439.81 36.66 o -3 8 0 1283.93 1290.19 58.54 o -2 8 0 887.65 826.63 44.36 o -1 8 0 14.56 1.81 10.70 o 0 8 0 1540.11 1554.36 38.17 o 1 8 0 2487.33 2368.52 45.30 o 2 8 0 443.42 457.99 21.75 o 3 8 0 277.62 246.98 26.99 o 5 8 0 1447.78 1395.01 82.62 o 6 8 0 29.52 32.25 9.67 o 7 8 0 185.81 200.53 17.29 o 8 8 0 113.58 137.82 25.36 o 9 8 0 61.64 64.16 20.40 o 10 8 0 20.66 55.80 20.94 o 11 8 0 54.30 71.58 23.48 o 12 8 0 10.51 10.30 16.86 o -8 9 0 193.77 150.39 34.25 o -7 9 0 172.18 177.09 33.32 o -6 9 0 1.81 9.10 15.05 o -5 9 0 222.82 253.96 34.25 o -4 9 0 717.91 831.11 51.58 o -3 9 0 4.17 -8.96 12.71 o -2 9 0 61.51 74.13 20.40 o -1 9 0 827.54 864.77 48.24 o 0 9 0 721.79 688.21 43.42 o 1 9 0 68.81 51.92 16.93 o 2 9 0 869.14 782.01 42.55 o 3 9 0 376.84 335.73 21.31 o 4 9 0 450.48 471.06 36.63 o 5 9 0 175.39 170.37 16.42 o 6 9 0 424.30 441.36 23.98 o 7 9 0 60.80 50.99 11.82 o 8 9 0 3.27 13.85 13.92 o 9 9 0 60.94 89.65 22.95 o 10 9 0 334.94 316.31 39.74 o 11 9 0 0.04 0.47 15.05 o -7 10 0 26.48 39.14 22.81 o -6 10 0 57.25 27.83 22.01 o -5 10 0 57.74 67.37 22.55 o -4 10 0 79.94 119.55 26.09 o -3 10 0 504.72 441.28 41.61 o -2 10 0 96.99 126.18 25.22 o -1 10 0 9.17 28.43 16.46 o 0 10 0 1091.55 1057.51 54.73 o 1 10 0 399.17 413.05 36.19 o 2 10 0 359.55 378.73 33.99 o 3 10 0 720.22 690.29 41.21 o 4 10 0 507.13 529.46 36.66 o 5 10 0 654.65 695.04 41.48 o 6 10 0 49.55 54.27 11.89 o 7 10 0 55.63 40.35 11.52 o 8 10 0 264.48 242.52 32.85 o 9 10 0 62.55 84.56 23.82 o 10 10 0 0.13 15.52 16.26 o 11 10 0 50.52 48.24 22.75 o -6 11 0 0.47 6.36 18.87 o -5 11 0 37.20 28.57 20.54 o -4 11 0 139.46 165.85 32.31 o -3 11 0 180.02 192.07 32.98 o -2 11 0 34.79 17.73 16.46 o -1 11 0 200.94 206.59 32.25 o 0 11 0 51.95 63.15 21.54 o 1 11 0 4.31 -0.94 13.78 o 2 11 0 202.15 221.64 29.04 o 3 11 0 610.87 604.12 40.68 o 4 11 0 39.42 43.89 16.26 o 5 11 0 130.40 126.91 23.42 o 6 11 0 263.31 252.69 29.04 o 7 11 0 147.38 146.78 23.75 o 9 11 0 206.70 214.62 34.25 o 10 11 0 85.05 102.29 27.50 o -4 12 0 4.09 14.92 18.20 o -3 12 0 120.26 111.66 29.84 o -2 12 0 93.60 98.28 26.96 o -1 12 0 54.04 15.59 17.26 o 0 12 0 11.62 22.41 19.13 o 1 12 0 437.36 474.86 43.08 o 2 12 0 135.11 149.79 27.30 o 3 12 0 0.72 9.83 13.38 o 4 12 0 217.25 266.94 32.11 o 5 12 0 385.70 358.26 35.52 o 6 12 0 2.75 1.07 12.31 o -3 13 0 22.74 35.99 22.81 o -2 13 0 1.49 27.30 20.74 o -1 13 0 96.06 148.86 32.58 o 0 13 0 116.29 132.73 30.04 o 1 13 0 17.52 -6.62 14.45 o 2 13 0 126.16 122.63 27.03 o 3 13 0 171.01 149.59 28.30 o 4 13 0 47.19 56.60 19.54 o 5 13 0 12.03 5.82 14.25 o 6 13 0 152.56 161.30 28.50 o 0 14 0 5.01 8.43 19.13 o 1 14 0 160.07 154.81 32.25 o 2 14 0 16.50 16.06 16.99 o 3 14 0 1.96 -6.29 12.58 o 4 14 0 71.38 109.92 27.76 o 5 14 0 105.42 100.75 26.89 o -6 -14 1 73.34 84.43 22.75 o -5 -14 1 20.75 1.07 14.99 o -4 -14 1 37.55 16.73 18.13 o -3 -14 1 55.40 113.26 27.50 o -2 -14 1 34.55 23.75 17.06 o -1 -14 1 0.15 8.83 14.58 o 0 -14 1 65.05 63.22 25.22 o -6 -13 1 9.21 30.17 15.79 o -5 -13 1 225.13 237.03 33.05 o -4 -13 1 102.58 105.24 24.15 o -3 -13 1 1.73 -3.61 13.85 o -2 -13 1 85.16 127.25 26.02 o -1 -13 1 299.13 329.56 38.60 o 0 -13 1 188.18 183.44 33.18 o 1 -13 1 26.00 56.33 24.15 o 2 -13 1 37.20 24.35 20.00 o 3 -13 1 70.74 94.60 29.24 o -7 -12 1 19.45 -5.89 12.04 o -6 -12 1 317.16 340.19 34.92 o -5 -12 1 17.43 8.16 14.05 o -4 -12 1 182.17 153.67 26.49 o -3 -12 1 115.91 110.72 23.95 o -2 -12 1 466.89 455.60 40.68 o -1 -12 1 34.52 12.44 17.06 o 0 -12 1 298.94 239.77 33.58 o 1 -12 1 238.81 260.31 36.66 o 2 -12 1 5.61 36.59 20.20 o 3 -12 1 50.52 42.55 22.95 o 4 -12 1 160.03 161.63 34.12 o 5 -12 1 41.21 88.11 27.50 o -7 -11 1 127.98 183.11 26.36 o -6 -11 1 23.75 9.97 14.12 o -5 -11 1 234.03 263.46 29.90 o -4 -11 1 391.56 409.64 35.79 o -3 -11 1 43.64 53.39 18.20 o -2 -11 1 481.17 467.97 39.00 o -1 -11 1 775.12 778.26 48.30 o 0 -11 1 265.06 243.85 32.25 o 1 -11 1 2.81 6.62 14.25 o 2 -11 1 246.86 214.49 33.18 o 3 -11 1 273.21 256.30 35.46 o 4 -11 1 19.85 44.09 20.34 o 5 -11 1 77.07 60.34 26.09 o 6 -11 1 49.71 37.67 23.08 o -11 -10 1 9.63 7.76 16.93 o -10 -10 1 70.34 86.97 25.76 o -9 -10 1 186.53 165.92 30.51 o -8 -10 1 6.52 27.70 16.79 o -7 -10 1 82.32 91.63 14.92 o -6 -10 1 262.30 302.39 29.84 o -5 -10 1 40.71 63.29 16.86 o -4 -10 1 2.83 -3.81 8.83 o -3 -10 1 484.62 487.91 35.93 o -2 -10 1 14.52 22.35 12.78 o -1 -10 1 775.44 704.07 45.29 o 0 -10 1 796.40 659.38 44.42 o 1 -10 1 44.82 40.21 18.00 o 2 -10 1 219.30 164.11 28.70 o 3 -10 1 22.14 21.61 16.26 o 4 -10 1 612.85 642.25 47.17 o 5 -10 1 108.87 90.72 27.16 o 6 -10 1 0.01 16.93 16.26 o 7 -10 1 73.60 130.86 32.71 o 8 -10 1 104.74 119.28 30.17 o -11 -9 1 69.77 66.77 24.49 o -10 -9 1 17.99 20.34 18.26 o -9 -9 1 128.04 129.59 26.76 o -8 -9 1 298.35 270.38 37.80 o -7 -9 1 26.04 28.38 20.74 o -6 -9 1 13.57 16.45 7.94 o -5 -9 1 865.69 848.56 30.87 o -4 -9 1 715.87 720.65 30.64 o -3 -9 1 102.45 107.91 19.80 o -2 -9 1 47.80 79.21 17.86 o -1 -9 1 1684.62 1710.93 64.56 o 0 -9 1 1470.26 1478.05 60.88 o 1 -9 1 2.75 26.63 16.26 o 2 -9 1 351.50 405.76 36.13 o 3 -9 1 863.20 794.92 48.70 o 4 -9 1 270.20 288.21 33.72 o 5 -9 1 23.53 29.44 16.46 o 6 -9 1 225.00 181.64 31.98 o 7 -9 1 67.14 30.91 21.48 o 8 -9 1 0.22 -10.70 16.93 o 9 -9 1 84.42 107.78 31.04 o -11 -8 1 9.82 30.91 18.26 o -10 -8 1 222.87 220.17 34.12 o -9 -8 1 207.96 181.50 29.90 o -8 -8 1 50.48 52.01 10.66 o -7 -8 1 27.24 37.35 9.26 o -6 -8 1 447.39 498.32 32.98 o -5 -8 1 492.69 541.38 24.17 o -4 -8 1 40.31 30.75 9.48 o -3 -8 1 1296.91 1209.90 55.73 o -2 -8 1 461.13 403.58 20.08 o -1 -8 1 105.24 106.11 18.93 o 0 -8 1 246.06 246.66 26.02 o 1 -8 1 2154.41 2131.67 71.12 o 2 -8 1 117.94 100.82 22.08 o 3 -8 1 145.16 131.46 23.28 o 4 -8 1 381.56 426.70 36.46 o 5 -8 1 1645.88 1557.59 67.24 o 6 -8 1 0.25 -14.38 14.38 o 7 -8 1 175.45 164.58 29.97 o 8 -8 1 291.77 288.21 36.46 o 9 -8 1 76.70 73.39 25.56 o 10 -8 1 9.09 0.94 20.61 o -12 -7 1 14.01 46.63 21.34 o -11 -7 1 72.85 80.42 24.49 o -10 -7 1 50.94 69.58 20.27 o -9 -7 1 23.58 25.82 16.59 o -8 -7 1 128.30 117.97 14.04 o -7 -7 1 367.39 389.70 20.94 o -6 -7 1 103.48 97.74 12.39 o -5 -7 1 816.19 854.02 57.33 o -3 -7 1 352.34 326.15 17.63 o -2 -7 1 258.90 267.35 15.64 o -1 -7 1 1526.94 1493.65 32.62 o 0 -7 1 1969.09 1931.17 35.63 o 1 -7 1 287.33 304.38 14.39 o 2 -7 1 1118.68 1039.11 47.30 o 3 -7 1 1402.84 1332.00 37.62 o 4 -7 1 374.59 408.11 32.85 o 5 -7 1 19.84 4.07 13.28 o 6 -7 1 295.32 301.95 28.37 o 7 -7 1 232.20 227.39 24.95 o 8 -7 1 2.42 40.54 18.33 o 9 -7 1 27.01 33.79 18.80 o 10 -7 1 83.77 45.49 24.02 o -12 -6 1 81.12 70.25 21.01 o -11 -6 1 13.70 15.52 15.72 o -10 -6 1 340.75 339.46 37.40 o -9 -6 1 446.19 483.56 40.34 o -8 -6 1 357.60 355.61 20.62 o -7 -6 1 3.32 5.79 6.53 o -6 -6 1 827.59 874.84 38.10 o -5 -6 1 1999.51 2012.83 41.86 o -4 -6 1 0.48 -0.50 6.96 o -3 -6 1 14.50 18.03 8.10 o -2 -6 1 3390.21 3453.05 50.63 o -1 -6 1 970.76 1016.33 25.00 o 0 -6 1 1259.60 1300.69 26.80 o 1 -6 1 1520.89 1575.90 29.89 o 2 -6 1 322.43 311.48 17.33 o 3 -6 1 212.88 235.71 16.59 o 4 -6 1 2249.05 2151.61 46.95 o 5 -6 1 428.10 460.93 22.97 o 6 -6 1 7.30 2.51 7.52 o 7 -6 1 198.48 208.82 19.07 o 8 -6 1 476.66 475.03 46.76 o 9 -6 1 177.44 225.00 27.56 o 10 -6 1 0.45 3.81 18.67 o -12 -5 1 10.12 -8.63 10.64 o -11 -5 1 73.29 118.68 25.42 o 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