#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226791.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_2226791_Fobs loop_ _publ_author_name 'Thy, Chun Keng' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Dichloridobis(1,3-phenylpropane-1,3-dionato-\k^2^O,O')tin(IV) toluene hemisolvate ; _journal_coeditor_code BT5299 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m992 _journal_volume 66 _journal_year 2010 _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 97.274 _cell_angle_gamma 90.000 _cell_length_a 8.0024 _cell_length_b 21.5554 _cell_length_c 16.6838 _exptl_crystal_F_000 1372.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bt5299Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.92 _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 0 981.91 961.49 9.05 o 4 0 0 1987.31 2149.03 40.10 o 6 0 0 13836.98 14256.24 161.50 o 8 0 0 2242.42 2216.40 50.81 o 10 0 0 3.19 26.55 12.06 o 1 1 0 335.45 316.19 7.11 o 2 1 0 27180.90 27296.46 238.72 o 3 1 0 582.08 612.34 10.00 o 4 1 0 37123.20 37649.47 235.81 o 5 1 0 0.27 -1.37 2.45 o 6 1 0 703.33 745.83 10.67 o 7 1 0 527.26 524.75 11.59 o 8 1 0 101.03 72.02 8.02 o 9 1 0 0.09 1.66 6.70 o 10 1 0 4443.23 4624.74 66.47 o 0 2 0 105692.57 81104.27 973.10 o 1 2 0 3381.29 3434.96 20.74 o 2 2 0 45250.84 45919.33 527.54 o 3 2 0 13.50 14.93 2.03 o 4 2 0 198.87 209.94 6.19 o 5 2 0 965.31 1029.00 10.39 o 6 2 0 16110.16 16257.13 129.50 o 7 2 0 0.87 -4.66 4.06 o 8 2 0 1666.18 1603.62 23.30 o 9 2 0 170.68 159.91 12.63 o 10 2 0 148.47 157.54 17.29 o 1 3 0 11008.40 11524.50 73.48 o 2 3 0 242.46 142.22 5.00 o 3 3 0 130.95 145.60 3.52 o 4 3 0 24481.92 24572.33 251.10 o 5 3 0 11231.42 11778.89 94.27 o 6 3 0 1432.21 1488.76 16.62 o 7 3 0 1127.81 1115.52 19.37 o 8 3 0 1737.51 1709.83 24.38 o 9 3 0 15.25 2.41 6.52 o 10 3 0 3315.68 3426.46 52.97 o 0 4 0 22322.81 21734.00 665.79 o 1 4 0 4724.56 4892.15 36.35 o 2 4 0 62421.54 62183.53 1152.71 o 3 4 0 7639.86 7594.57 60.80 o 4 4 0 806.42 772.51 8.66 o 5 4 0 676.37 733.27 9.15 o 6 4 0 8626.01 8465.43 70.17 o 7 4 0 88.39 80.70 6.09 o 8 4 0 2255.17 2220.02 29.07 o 9 4 0 3152.05 3199.78 39.37 o 10 4 0 4.58 5.54 7.25 o 1 5 0 118.14 92.81 4.40 o 2 5 0 8632.92 8496.65 67.38 o 3 5 0 192.29 203.84 4.78 o 4 5 0 8705.10 8565.47 155.86 o 5 5 0 4807.80 5083.51 39.14 o 6 5 0 4122.00 4135.03 37.33 o 7 5 0 5106.43 5023.74 64.76 o 8 5 0 3772.36 3778.77 43.41 o 9 5 0 32.58 23.37 5.85 o 10 5 0 695.72 746.21 17.01 o 0 6 0 136.75 79.14 5.96 o 1 6 0 94.28 87.83 4.88 o 2 6 0 11417.42 11210.19 76.34 o 3 6 0 16794.02 17175.45 122.94 o 4 6 0 44.58 68.15 3.34 o 5 6 0 2.52 13.32 3.31 o 6 6 0 819.36 771.04 13.03 o 7 6 0 24.03 28.05 4.08 o 8 6 0 3211.39 3232.71 38.65 o 9 6 0 1736.95 1742.89 39.71 o 10 6 0 185.35 169.53 10.05 o 1 7 0 7943.91 7755.90 63.92 o 2 7 0 16070.88 15888.72 102.58 o 3 7 0 1022.59 1172.14 10.80 o 4 7 0 427.63 538.27 8.32 o 5 7 0 369.59 367.88 7.43 o 6 7 0 669.64 688.20 10.76 o 7 7 0 6457.49 6446.99 56.31 o 8 7 0 3397.09 3389.70 49.05 o 9 7 0 162.03 158.28 9.05 o 0 8 0 453.61 577.24 14.57 o 1 8 0 1705.56 1684.57 12.78 o 2 8 0 1720.59 1389.45 10.89 o 3 8 0 25397.99 25929.88 186.49 o 4 8 0 2901.79 2860.35 26.66 o 5 8 0 223.25 204.74 5.74 o 6 8 0 906.34 923.51 12.87 o 7 8 0 1441.76 1429.46 17.74 o 8 8 0 130.81 132.88 10.99 o 9 8 0 222.60 239.12 10.21 o 1 9 0 68.77 174.23 5.44 o 2 9 0 10405.55 10608.74 69.49 o 3 9 0 339.21 333.11 5.45 o 4 9 0 468.30 415.97 6.66 o 5 9 0 585.29 581.92 8.93 o 6 9 0 422.21 427.81 10.33 o 7 9 0 7082.19 7014.54 80.56 o 8 9 0 2214.84 2223.40 29.79 o 9 9 0 19.36 25.27 6.50 o 0 10 0 57.82 120.54 4.09 o 1 10 0 2962.53 2997.81 21.57 o 2 10 0 4112.67 4237.09 29.41 o 3 10 0 10924.66 10790.89 77.45 o 4 10 0 4501.86 4757.29 36.51 o 5 10 0 3457.29 3410.08 32.22 o 6 10 0 472.01 452.13 8.50 o 7 10 0 2365.53 2381.72 25.71 o 8 10 0 742.68 798.42 16.03 o 9 10 0 628.60 635.69 15.32 o 1 11 0 1577.38 1377.18 11.58 o 2 11 0 580.97 512.86 6.47 o 3 11 0 93.05 103.71 4.14 o 4 11 0 1564.62 1557.84 14.70 o 5 11 0 1056.42 1072.57 14.46 o 6 11 0 149.96 133.06 5.90 o 7 11 0 2961.33 3017.57 30.90 o 8 11 0 812.92 764.47 15.70 o 9 11 0 1667.89 1633.68 28.14 o 0 12 0 588.97 504.92 8.45 o 1 12 0 6183.03 6102.88 41.68 o 2 12 0 119.29 135.21 4.12 o 3 12 0 6211.36 6317.44 47.63 o 4 12 0 53.96 58.86 5.86 o 5 12 0 6407.59 6239.83 54.55 o 6 12 0 1892.17 1898.07 19.50 o 7 12 0 664.48 665.36 12.01 o 8 12 0 598.63 579.15 13.93 o 9 12 0 1316.89 1362.39 23.43 o 1 13 0 5819.99 5818.02 40.20 o 2 13 0 27.81 22.17 2.72 o 3 13 0 214.21 214.39 5.63 o 4 13 0 920.42 936.62 13.33 o 5 13 0 5751.00 5623.58 50.28 o 6 13 0 270.16 265.03 9.57 o 7 13 0 1119.76 1152.31 16.38 o 8 13 0 39.39 34.66 5.01 o 9 13 0 535.97 564.65 15.13 o 0 14 0 5761.56 5536.65 54.44 o 1 14 0 10285.03 10204.20 74.60 o 2 14 0 938.49 961.46 11.51 o 3 14 0 3203.47 3097.19 30.80 o 4 14 0 2.74 10.56 7.04 o 5 14 0 8379.16 8081.57 69.47 o 6 14 0 715.06 710.41 14.12 o 7 14 0 451.31 428.68 10.10 o 8 14 0 1776.86 1699.29 22.03 o 1 15 0 5995.04 5915.92 54.75 o 2 15 0 525.45 524.73 11.09 o 3 15 0 350.71 360.75 7.12 o 4 15 0 1230.70 1240.04 16.29 o 5 15 0 10955.52 10838.04 90.95 o 6 15 0 727.74 713.03 14.32 o 7 15 0 968.39 1015.08 16.86 o 8 15 0 126.07 136.63 7.41 o 0 16 0 88.27 96.99 5.20 o 1 16 0 3707.61 3732.12 30.82 o 2 16 0 427.39 415.69 7.95 o 3 16 0 5368.17 5329.97 42.28 o 4 16 0 190.44 169.25 7.17 o 5 16 0 5470.32 5403.26 49.65 o 6 16 0 368.44 351.86 10.25 o 7 16 0 46.76 42.14 5.21 o 8 16 0 19.33 14.10 4.99 o 1 17 0 11642.21 11460.36 84.61 o 2 17 0 6.52 6.79 4.06 o 3 17 0 204.53 164.17 6.92 o 4 17 0 265.25 248.95 8.10 o 5 17 0 7693.69 7383.37 65.26 o 6 17 0 63.05 73.67 7.67 o 7 17 0 1043.76 1006.20 16.02 o 8 17 0 6.79 13.30 5.20 o 0 18 0 1698.40 1631.97 27.81 o 1 18 0 5362.87 5243.18 42.34 o 2 18 0 17.79 2.24 4.98 o 3 18 0 10043.89 9855.55 73.96 o 4 18 0 412.37 402.05 9.92 o 5 18 0 1702.64 1728.92 21.71 o 6 18 0 58.07 62.32 6.39 o 7 18 0 21.54 29.93 5.12 o 1 19 0 5674.12 5712.99 51.59 o 2 19 0 4.35 2.04 4.92 o 3 19 0 246.26 287.27 16.10 o 4 19 0 270.12 278.99 8.65 o 5 19 0 3135.19 2932.19 38.62 o 6 19 0 12.37 14.15 5.19 o 7 19 0 3963.69 3953.15 46.72 o 0 20 0 1129.82 1063.39 21.84 o 1 20 0 300.68 366.93 10.72 o 2 20 0 979.61 987.73 17.14 o 3 20 0 11345.07 11351.77 100.72 o 4 20 0 760.36 697.41 13.17 o 5 20 0 2200.86 2124.27 28.76 o 6 20 0 194.00 176.89 9.25 o 7 20 0 5.14 22.22 6.33 o 1 21 0 5256.11 5194.38 55.67 o 2 21 0 3295.26 3146.05 37.37 o 3 21 0 153.92 180.48 8.00 o 4 21 0 2022.93 1983.62 27.31 o 5 21 0 94.19 92.19 7.23 o 6 21 0 6.16 16.22 5.49 o 0 22 0 1671.75 1636.43 39.47 o 1 22 0 27.10 79.22 10.19 o 2 22 0 658.64 662.55 14.46 o 3 22 0 9463.98 9423.91 94.61 o 4 22 0 6.71 9.33 5.07 o 5 22 0 907.05 928.83 17.86 o 6 22 0 2276.58 2238.36 31.44 o 1 23 0 2481.27 2402.33 37.22 o 2 23 0 1206.50 1189.95 23.32 o 3 23 0 86.92 86.96 8.50 o 4 23 0 1970.72 1901.55 27.31 o 5 23 0 138.71 146.80 8.87 o 0 24 0 1004.22 1048.71 31.14 o 1 24 0 52.16 87.38 8.20 o 2 24 0 55.59 84.15 7.95 o 3 24 0 2174.01 2159.22 52.82 o 4 24 0 7.29 2.65 12.34 o 5 24 0 603.46 603.70 15.67 o 1 25 0 2135.97 2115.52 34.94 o 2 25 0 4245.79 4139.30 83.53 o 3 25 0 55.97 71.80 12.77 o 4 25 0 765.73 782.75 25.48 o 0 26 0 2509.92 2382.88 54.11 o 1 26 0 975.46 1015.05 25.33 o 2 26 0 322.55 396.26 22.10 o 3 26 0 885.67 889.02 21.64 o 1 27 0 739.04 789.02 20.07 o 2 27 0 1554.46 1495.92 42.77 o 0 28 0 2997.55 2993.85 65.88 o -9 0 1 4.38 3.59 10.05 o -7 0 1 957.39 963.74 27.99 o -5 0 1 41486.79 40053.58 344.42 o -3 0 1 3696.82 3691.71 30.61 o -1 0 1 51753.13 43717.78 803.20 o 1 0 1 61801.91 53465.29 657.03 o 3 0 1 8252.21 8276.29 79.18 o 5 0 1 11652.55 11625.66 147.42 o 7 0 1 5332.23 5218.29 95.15 o 9 0 1 5810.79 5955.41 111.95 o -10 1 1 106.44 112.14 10.71 o -9 1 1 5275.23 5326.96 72.36 o -8 1 1 0.12 -3.44 9.40 o -7 1 1 1783.56 1890.77 24.79 o -6 1 1 42.81 50.11 3.45 o -5 1 1 4654.27 4485.63 31.69 o -4 1 1 0.12 3.23 1.37 o -3 1 1 483.29 344.38 4.25 o -2 1 1 6547.51 7075.48 48.51 o -1 1 1 11292.16 11967.02 110.12 o 0 1 1 882.84 924.71 15.64 o 1 1 1 1755.22 1910.11 17.29 o 2 1 1 186.14 160.33 3.19 o 3 1 1 6616.54 6805.95 52.10 o 4 1 1 336.16 341.95 4.60 o 5 1 1 33095.39 33129.59 230.38 o 6 1 1 168.58 181.79 5.59 o 7 1 1 1824.77 1805.61 24.03 o 8 1 1 1078.10 1053.60 22.02 o 9 1 1 1892.76 1948.58 34.25 o 10 1 1 222.60 235.48 14.64 o -10 2 1 217.28 220.21 23.90 o -9 2 1 1.39 -2.20 6.34 o -8 2 1 214.84 178.47 9.66 o -7 2 1 2010.96 1912.82 24.85 o -6 2 1 17.94 15.78 3.05 o -5 2 1 28220.07 28497.34 186.86 o -4 2 1 264.72 226.85 3.31 o -3 2 1 341.96 327.36 3.43 o -2 2 1 79.81 66.90 6.12 o -1 2 1 33549.00 31289.49 1024.59 o 0 2 1 515.24 500.27 4.73 o 1 2 1 40895.58 38392.96 1122.30 o 2 2 1 16556.67 17840.21 152.49 o 3 2 1 9438.43 9553.35 67.82 o 4 2 1 3571.67 3741.57 28.22 o 5 2 1 4906.58 4774.80 35.88 o 6 2 1 325.47 373.51 7.62 o 7 2 1 2261.15 2229.59 27.83 o 8 2 1 368.01 348.57 10.36 o 9 2 1 2316.71 2284.63 39.32 o 10 2 1 118.25 114.44 10.30 o -10 3 1 673.26 656.10 19.57 o -9 3 1 5352.60 5355.00 72.81 o -8 3 1 2384.77 2351.46 30.20 o -7 3 1 532.86 515.71 17.14 o -6 3 1 2396.56 2379.22 20.89 o -5 3 1 2081.92 1911.07 17.08 o -4 3 1 4617.14 4949.96 37.16 o -3 3 1 5333.71 4885.87 36.94 o -2 3 1 13788.98 14631.23 120.76 o -1 3 1 51751.20 45557.75 501.05 o 0 3 1 2934.19 3148.23 34.13 o 1 3 1 2524.00 2817.58 22.83 o 2 3 1 64681.79 58389.55 716.09 o 3 3 1 10078.56 10424.18 84.52 o 4 3 1 24.96 12.41 2.53 o 5 3 1 21961.91 22366.64 179.59 o 6 3 1 2.17 6.03 3.08 o 7 3 1 3.04 3.51 4.27 o 8 3 1 2465.34 2440.00 31.06 o 9 3 1 676.66 697.96 24.26 o 10 3 1 1272.69 1288.87 27.96 o -10 4 1 39.80 25.74 21.74 o -9 4 1 315.52 310.29 11.31 o -8 4 1 1692.09 1679.82 25.99 o -7 4 1 4065.06 3994.19 43.79 o -6 4 1 324.60 329.52 6.66 o -5 4 1 5102.01 4966.17 38.19 o -4 4 1 1883.69 1877.51 16.28 o -3 4 1 507.67 450.51 10.69 o -2 4 1 27847.64 29353.60 208.49 o -1 4 1 26919.48 27620.88 196.72 o 0 4 1 14320.90 15241.19 124.01 o 1 4 1 72490.60 63955.23 694.76 o 2 4 1 23957.90 25129.75 157.98 o 3 4 1 658.17 637.84 13.95 o 4 4 1 1399.14 1247.20 13.44 o 5 4 1 1466.19 1458.01 15.82 o 6 4 1 5.16 25.25 6.73 o 7 4 1 8478.17 8343.55 82.18 o 8 4 1 299.54 286.51 10.04 o 9 4 1 220.74 255.16 10.52 o 10 4 1 152.34 170.99 29.85 o -10 5 1 222.54 204.75 26.19 o -9 5 1 925.67 959.27 18.23 o -8 5 1 706.49 696.35 14.58 o -7 5 1 1526.49 1513.21 17.80 o -6 5 1 3859.02 4011.05 32.57 o -5 5 1 9.37 14.56 2.77 o -4 5 1 12576.01 13624.65 107.59 o -3 5 1 24526.99 24284.19 238.91 o -2 5 1 2416.79 2656.76 20.18 o -1 5 1 9927.01 9853.30 92.60 o 0 5 1 2584.99 2670.30 20.23 o 1 5 1 1649.25 1629.78 14.06 o 2 5 1 16719.81 17376.65 110.09 o 3 5 1 44410.27 45043.72 564.87 o 4 5 1 4562.21 4986.02 42.07 o 5 5 1 10442.09 10600.21 85.63 o 6 5 1 461.65 451.13 8.55 o 7 5 1 46.08 48.21 5.38 o 8 5 1 1377.43 1337.45 20.98 o 9 5 1 1204.80 1216.39 24.21 o 10 5 1 100.82 99.38 8.27 o -10 6 1 27.40 12.43 11.41 o -9 6 1 0.10 -1.95 5.21 o -8 6 1 2992.19 2963.18 40.67 o -7 6 1 5559.60 5491.69 55.17 o -6 6 1 180.48 204.60 6.04 o -5 6 1 278.55 253.15 5.86 o -4 6 1 6871.76 7439.55 61.02 o -3 6 1 77.54 46.32 5.29 o -2 6 1 19450.03 20165.46 156.74 o -1 6 1 10901.95 10937.68 245.14 o 0 6 1 89.19 126.72 5.60 o 1 6 1 16159.02 16327.39 149.27 o 2 6 1 3.14 12.02 1.65 o 3 6 1 225.87 320.34 4.24 o 4 6 1 248.81 375.85 14.13 o 5 6 1 23.93 27.99 3.39 o 6 6 1 479.42 466.58 8.63 o 7 6 1 6434.86 6456.40 56.20 o 8 6 1 1383.78 1378.35 21.44 o 9 6 1 385.01 387.08 12.04 o 10 6 1 126.51 125.41 8.87 o -10 7 1 145.56 121.20 8.81 o -9 7 1 1946.46 1994.30 28.54 o -8 7 1 836.21 837.98 16.31 o -7 7 1 3758.50 3713.88 35.38 o -6 7 1 3141.57 3140.99 27.01 o -5 7 1 933.55 918.35 11.89 o -4 7 1 12405.42 12861.34 102.72 o -3 7 1 38904.15 39721.39 315.84 o -2 7 1 913.62 901.27 9.68 o -1 7 1 1289.64 1489.50 14.26 o 0 7 1 162.70 142.59 3.41 o 1 7 1 3862.15 4177.35 35.56 o 2 7 1 11658.02 11824.34 82.95 o 3 7 1 39943.21 40722.50 283.83 o 4 7 1 10.61 14.17 2.98 o 5 7 1 288.57 286.32 6.64 o 6 7 1 855.17 884.90 12.45 o 7 7 1 26.77 36.06 4.28 o 8 7 1 3535.84 3489.32 41.03 o 9 7 1 568.25 577.39 14.13 o -9 8 1 96.56 97.42 7.81 o -8 8 1 1781.01 1781.26 25.50 o -7 8 1 12005.33 11873.55 87.99 o -6 8 1 284.27 263.06 6.71 o -5 8 1 20.73 44.65 8.40 o -4 8 1 4595.74 4852.04 41.87 o -3 8 1 17.10 20.90 2.68 o -2 8 1 34908.13 35876.45 259.64 o -1 8 1 14336.17 14592.39 118.73 o 0 8 1 3543.46 3493.74 26.61 o 1 8 1 1703.54 1507.48 12.83 o 2 8 1 11843.81 12360.87 74.47 o 3 8 1 948.64 980.73 8.75 o 4 8 1 10.58 18.50 3.15 o 5 8 1 238.04 237.39 6.41 o 6 8 1 53.50 63.58 6.48 o 7 8 1 2172.48 2145.59 23.44 o 8 8 1 867.67 876.86 16.58 o 9 8 1 14.81 9.34 5.43 o -9 9 1 1893.30 1878.04 27.72 o -8 9 1 674.74 664.97 14.53 o -7 9 1 905.13 873.19 12.30 o -6 9 1 7283.16 7139.16 61.02 o -5 9 1 428.12 413.09 8.29 o -4 9 1 1151.25 1089.85 10.85 o -3 9 1 19382.77 20248.37 145.43 o -2 9 1 849.53 1119.16 10.85 o -1 9 1 2327.16 2478.17 19.56 o 0 9 1 583.52 539.34 7.25 o 1 9 1 938.20 930.60 9.09 o 2 9 1 13222.12 13477.60 118.48 o 3 9 1 5385.22 4986.20 31.56 o 4 9 1 1.02 3.33 1.68 o 5 9 1 427.45 466.55 10.24 o 6 9 1 2075.96 2111.46 22.54 o 7 9 1 1113.84 1104.30 15.25 o 8 9 1 827.06 852.09 16.60 o 9 9 1 1329.96 1350.25 22.51 o -9 10 1 1.14 0.52 5.28 o -8 10 1 3868.40 3789.75 44.25 o -7 10 1 1625.00 1607.26 19.51 o -6 10 1 796.32 786.13 11.10 o -5 10 1 6.40 8.02 3.39 o -4 10 1 6926.95 7391.41 54.49 o -3 10 1 1505.97 1645.07 14.96 o -2 10 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