#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012208.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_2012208_Fobs loop_ _publ_author_name 'Howie, R. Alan' 'Wardell, James L.' _publ_section_title ; Dichlorobis(4-methylpentan-2-onato-C^4^,O)tin(IV) and bis(4-methylpentan-2-onato-C^4^,O)(2-thioxo-1,3-dithiole-4,5-dithiolato-S,S')tin(IV) at 150K ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1041 _journal_page_last 1043 _journal_volume 57 _journal_year 2001 _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 106.105 _cell_angle_gamma 90.000 _cell_length_a 9.6242 _cell_length_b 11.9846 _cell_length_c 14.5866 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file gg1064IVsup2.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SRC165 - C12 H22 CL2 O2 SN in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.31 _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 1 0 0 8.03 0.18 0.67 o 3 0 0 969.33 1023.34 25.22 o 4 0 0 20836.68 20436.15 454.05 o 5 0 0 1567.37 1725.35 51.35 o 6 0 0 12815.67 13086.80 253.94 o 7 0 0 465.47 484.00 23.06 o 8 0 0 5556.37 5678.88 249.84 o 9 0 0 2707.41 2736.19 134.25 o 10 0 0 2809.31 2593.83 186.82 o 11 0 0 1111.12 1115.44 98.99 o 12 0 0 1481.17 1630.38 112.12 o 2 1 0 186.76 184.09 4.85 o 3 1 0 14148.65 13144.11 196.77 o 4 1 0 194.38 181.38 6.67 o 5 1 0 7604.63 7514.69 114.49 o 6 1 0 56.93 97.86 14.66 o 7 1 0 8304.25 8563.06 183.35 o 8 1 0 1059.14 1108.82 27.22 o 9 1 0 4765.74 4889.02 167.77 o 10 1 0 2620.01 2760.79 116.82 o 11 1 0 1802.70 1794.49 219.71 o 0 2 0 23503.79 20952.78 481.90 o 1 2 0 1187.02 1185.90 19.47 o 2 2 0 581.59 538.71 16.02 o 3 2 0 2186.96 2144.84 31.75 o 4 2 0 7821.75 7733.20 110.77 o 5 2 0 437.05 487.89 10.97 o 6 2 0 7135.13 7181.28 170.51 o 7 2 0 165.75 165.13 9.57 o 8 2 0 7253.85 7642.96 144.48 o 9 2 0 1020.64 1062.44 30.86 o 10 2 0 3010.34 3021.75 135.02 o 11 2 0 472.75 470.06 46.78 o 1 3 0 8355.62 7493.17 107.57 o 2 3 0 2659.23 2687.83 58.42 o 3 3 0 12992.60 12551.53 178.79 o 4 3 0 2534.79 2589.74 38.01 o 5 3 0 16616.80 16510.13 316.19 o 6 3 0 78.20 80.95 7.01 o 7 3 0 8375.24 8653.64 226.16 o 8 3 0 36.94 43.59 8.42 o 9 3 0 4612.17 4893.79 151.35 o 10 3 0 50.76 56.50 15.89 o 11 3 0 1471.25 1365.84 93.67 o 0 4 0 1957.22 1757.26 39.78 o 1 4 0 2848.02 2790.08 49.37 o 2 4 0 13579.05 13030.73 168.74 o 3 4 0 2755.34 2838.53 44.20 o 4 4 0 23340.80 23409.33 362.18 o 5 4 0 1955.93 1986.25 40.82 o 6 4 0 9325.52 9683.13 174.71 o 7 4 0 211.15 199.08 10.53 o 8 4 0 6446.59 6676.08 223.57 o 9 4 0 66.44 56.60 11.03 o 10 4 0 941.19 908.79 32.33 o 11 4 0 20.76 42.51 19.13 o 1 5 0 4440.59 4170.17 58.62 o 2 5 0 888.01 914.67 15.88 o 3 5 0 8865.16 8795.91 159.56 o 4 5 0 1359.07 1374.69 24.38 o 5 5 0 10184.87 10494.33 225.90 o 6 5 0 1248.96 1322.81 38.48 o 7 5 0 2985.24 3139.55 77.08 o 8 5 0 831.79 769.40 25.77 o 9 5 0 776.99 754.17 46.14 o 10 5 0 4.50 4.84 16.44 o 11 5 0 938.85 949.12 109.37 o 0 6 0 1776.93 1601.27 34.29 o 1 6 0 344.79 328.58 8.72 o 2 6 0 6254.27 6114.14 106.12 o 3 6 0 1321.35 1272.88 27.40 o 4 6 0 5269.72 5142.21 120.42 o 5 6 0 337.30 326.88 11.37 o 6 6 0 709.49 706.41 20.11 o 7 6 0 195.46 196.84 12.89 o 8 6 0 644.27 579.63 19.25 o 9 6 0 42.03 27.07 10.56 o 10 6 0 262.69 273.77 91.31 o 11 6 0 4.68 35.09 28.65 o 1 7 0 1094.49 1067.63 20.86 o 2 7 0 4648.09 4613.79 65.11 o 3 7 0 3700.55 3596.48 73.66 o 4 7 0 802.98 803.73 18.10 o 5 7 0 56.10 64.05 7.65 o 6 7 0 166.82 160.90 11.08 o 7 7 0 2.42 -1.87 13.47 o 8 7 0 1.81 12.64 13.64 o 9 7 0 48.12 29.13 17.74 o 10 7 0 0.18 23.87 17.44 o 0 8 0 263.45 244.04 12.35 o 1 8 0 798.63 816.69 16.16 o 2 8 0 992.76 947.72 18.43 o 3 8 0 2319.89 2366.88 38.55 o 4 8 0 163.61 187.01 10.35 o 5 8 0 231.52 215.12 11.79 o 6 8 0 281.30 290.39 15.63 o 7 8 0 33.09 11.19 11.49 o 8 8 0 137.56 124.32 17.03 o 9 8 0 41.83 14.83 16.81 o 10 8 0 61.85 67.26 21.79 o 1 9 0 27.43 17.67 8.51 o 2 9 0 318.37 314.67 12.64 o 3 9 0 805.49 774.41 23.20 o 4 9 0 22.94 22.29 9.31 o 5 9 0 120.79 113.43 11.85 o 6 9 0 200.90 187.16 14.46 o 7 9 0 79.70 88.76 13.26 o 8 9 0 16.54 17.85 14.04 o 9 9 0 3.38 49.37 21.19 o 0 10 0 526.83 558.44 24.42 o 1 10 0 637.63 608.52 17.12 o 2 10 0 280.56 289.54 12.66 o 3 10 0 7.92 6.67 7.21 o 4 10 0 19.30 32.75 12.55 o 5 10 0 99.94 86.97 15.49 o 6 10 0 3.06 14.64 12.80 o 7 10 0 7.21 2.67 12.50 o 8 10 0 16.66 18.24 18.58 o 9 10 0 67.69 65.09 21.83 o 1 11 0 3207.00 3286.14 62.28 o 2 11 0 957.33 935.53 33.74 o 3 11 0 1637.19 1637.98 38.93 o 4 11 0 156.08 180.75 15.00 o 5 11 0 213.18 169.10 17.77 o 6 11 0 1.70 6.08 13.82 o 7 11 0 76.99 105.74 22.09 o 8 11 0 106.59 113.02 27.35 o 0 12 0 3437.39 3634.92 89.17 o 1 12 0 686.33 669.08 26.10 o 2 12 0 2535.75 2663.27 62.44 o 3 12 0 42.03 30.72 10.01 o 4 12 0 1523.18 1511.00 55.53 o 5 12 0 7.03 3.85 17.56 o 6 12 0 583.28 547.34 36.47 o 7 12 0 263.97 237.76 26.78 o 1 13 0 832.75 821.06 37.14 o 2 13 0 7.82 -5.44 17.50 o 3 13 0 1988.33 1946.45 64.83 o 4 13 0 53.90 29.27 24.63 o 5 13 0 1050.31 998.61 51.39 o 6 13 0 399.80 365.52 32.83 o 0 14 0 246.74 266.68 45.23 o 1 14 0 1.32 23.22 39.34 o 2 14 0 995.12 946.37 46.70 o 3 14 0 159.29 107.81 29.41 o 4 14 0 1990.49 1981.89 77.95 o 5 14 0 185.59 184.99 48.64 o 1 15 0 613.91 555.48 41.35 o 2 15 0 68.26 35.55 30.44 o 3 15 0 2532.88 2563.12 147.25 o -12 1 1 37.88 39.03 30.01 o -11 1 1 79.26 55.39 21.37 o -10 1 1 80.70 80.37 15.04 o -9 1 1 16.60 28.48 10.15 o -8 1 1 417.46 449.54 23.73 o -7 1 1 699.91 731.89 17.33 o -6 1 1 1525.85 1503.10 28.50 o -5 1 1 3373.03 3404.84 67.66 o -4 1 1 30.91 22.48 3.63 o -3 1 1 596.17 651.72 20.41 o -2 1 1 84.80 88.74 3.12 o -1 1 1 1071.28 942.64 15.91 o 0 1 1 3.24 -0.42 1.03 o 1 1 1 9955.08 9295.67 144.20 o 2 1 1 762.13 820.78 13.57 o 3 1 1 6380.88 6321.99 112.14 o 4 1 1 642.49 633.22 12.53 o 5 1 1 1763.76 1814.36 43.58 o 6 1 1 399.28 418.00 10.63 o 7 1 1 895.23 959.93 27.29 o 8 1 1 155.62 149.43 12.50 o 9 1 1 310.04 268.22 18.64 o 10 1 1 59.79 63.29 13.22 o 11 1 1 28.30 -22.26 36.04 o -12 2 1 285.97 249.88 34.28 o -11 2 1 7.27 21.42 16.10 o -10 2 1 874.17 884.10 48.02 o -9 2 1 125.31 109.21 12.03 o -8 2 1 40.95 52.04 13.08 o -7 2 1 1588.99 1614.21 28.61 o -6 2 1 7339.48 7540.58 153.84 o -5 2 1 1056.98 1123.77 23.02 o -4 2 1 5674.98 5506.06 89.97 o -3 2 1 64.64 74.74 3.73 o -2 2 1 4307.77 4366.97 68.22 o -1 2 1 573.98 561.00 9.66 o 0 2 1 11093.80 9979.98 151.62 o 1 2 1 50.06 57.45 4.09 o 2 2 1 6514.81 6320.42 89.85 o 3 2 1 1093.99 1056.98 19.54 o 4 2 1 1926.99 1780.36 28.68 o 5 2 1 2100.17 2085.50 42.47 o 6 2 1 3456.83 3561.50 84.89 o 7 2 1 63.77 59.54 8.05 o 8 2 1 250.97 265.04 13.33 o 9 2 1 49.47 48.30 9.60 o 10 2 1 1133.01 1159.40 58.71 o 11 2 1 0.26 -17.65 17.82 o -11 3 1 588.47 584.54 52.52 o -10 3 1 0.14 -11.15 11.15 o -9 3 1 895.77 896.10 53.38 o -8 3 1 92.07 94.65 11.13 o -7 3 1 2092.28 2227.43 62.79 o -6 3 1 761.84 756.58 16.13 o -5 3 1 8295.01 8305.60 128.41 o -4 3 1 68.90 75.37 5.51 o -3 3 1 1015.85 914.29 15.94 o -2 3 1 1308.24 1333.85 20.89 o -1 3 1 167.13 210.11 4.94 o 0 3 1 396.08 382.13 7.45 o 1 3 1 1104.86 1037.46 17.79 o 2 3 1 550.33 580.15 10.84 o 3 3 1 10206.26 9643.43 204.90 o 4 3 1 2249.33 2284.65 33.87 o 5 3 1 2286.60 2275.27 48.66 o 6 3 1 1458.06 1599.43 27.68 o 7 3 1 615.64 641.12 21.11 o 8 3 1 198.45 184.94 11.22 o 9 3 1 1851.15 1940.10 63.78 o 10 3 1 77.14 83.42 24.44 o 11 3 1 1044.92 972.37 72.92 o -11 4 1 1.56 -21.03 21.03 o -10 4 1 1702.49 1614.13 70.95 o -9 4 1 84.89 121.02 15.23 o -8 4 1 624.55 627.52 20.23 o -7 4 1 265.54 245.67 10.92 o -6 4 1 7714.16 7960.22 184.38 o -5 4 1 50.55 41.78 6.69 o -4 4 1 8360.83 8224.55 134.42 o -3 4 1 1682.52 1665.21 30.14 o -2 4 1 3343.70 3084.65 65.02 o -1 4 1 20.16 27.84 3.04 o 0 4 1 3174.89 3004.49 44.48 o 1 4 1 1034.45 938.35 15.46 o 2 4 1 14264.19 13467.15 178.06 o 3 4 1 6.12 13.03 2.80 o 4 4 1 6496.34 6546.20 132.59 o 5 4 1 1938.96 2032.73 34.91 o 6 4 1 2377.53 2407.61 69.36 o 7 4 1 1.78 -3.88 7.83 o 8 4 1 384.03 418.44 13.91 o 9 4 1 29.30 13.26 12.90 o 10 4 1 2748.01 2715.04 158.62 o 11 4 1 411.35 453.93 51.21 o -11 5 1 1180.21 1116.98 95.72 o -10 5 1 118.75 96.85 15.85 o -9 5 1 1817.77 1812.60 61.39 o -8 5 1 921.34 942.65 25.15 o -7 5 1 2036.58 2093.65 60.74 o -6 5 1 209.79 214.77 10.35 o -5 5 1 15761.04 16384.48 243.82 o -4 5 1 84.61 84.28 6.69 o -3 5 1 12181.81 11948.05 171.41 o -2 5 1 728.97 729.14 14.94 o -1 5 1 17656.83 17262.04 269.05 o 0 5 1 1530.14 1494.92 23.16 o 1 5 1 19207.30 18404.45 275.41 o 2 5 1 354.13 319.22 7.14 o 3 5 1 14070.73 13877.66 201.58 o 4 5 1 877.35 897.30 19.60 o 5 5 1 5942.28 6221.65 104.86 o 6 5 1 215.81 201.80 9.30 o 7 5 1 702.77 663.40 26.79 o 8 5 1 131.56 107.32 9.22 o 9 5 1 1490.60 1378.74 69.70 o 10 5 1 703.47 690.77 43.54 o 11 5 1 1812.43 1769.98 86.53 o -11 6 1 334.17 297.98 40.63 o -10 6 1 1445.14 1337.89 105.39 o -9 6 1 710.56 642.48 37.69 o -8 6 1 1712.51 1738.13 53.24 o -7 6 1 738.09 768.93 30.14 o -6 6 1 6578.04 6819.70 121.35 o -5 6 1 41.46 50.74 7.92 o -4 6 1 12432.00 12563.85 185.97 o -3 6 1 488.13 473.11 11.67 o -2 6 1 22999.29 22710.66 305.22 o -1 6 1 128.44 128.43 6.36 o 0 6 1 17492.43 17017.59 244.87 o 1 6 1 0.12 -5.02 5.02 o 2 6 1 24440.60 24042.39 385.48 o 3 6 1 160.35 166.64 7.49 o 4 6 1 9015.43 9306.94 196.67 o 5 6 1 592.34 588.31 22.26 o 6 6 1 4092.34 4127.44 93.41 o 7 6 1 184.80 161.17 9.62 o 8 6 1 2338.22 2381.26 110.22 o 9 6 1 920.20 898.84 55.12 o 10 6 1 2203.83 2125.19 463.63 o -10 7 1 144.94 149.47 20.89 o -9 7 1 2455.96 2468.37 100.77 o -8 7 1 777.50 816.19 34.12 o -7 7 1 2760.86 2869.48 65.54 o -6 7 1 104.62 139.67 13.31 o -5 7 1 8998.29 9202.54 189.53 o -4 7 1 83.62 89.65 10.08 o -3 7 1 8964.41 8825.55 216.79 o -2 7 1 2.67 2.36 4.43 o -1 7 1 16818.62 16775.39 292.17 o 0 7 1 101.16 101.09 6.37 o 1 7 1 15733.58 15560.58 277.49 o 2 7 1 33.96 33.72 4.54 o 3 7 1 7463.80 7232.19 172.39 o 4 7 1 400.06 375.47 11.58 o 5 7 1 7043.20 7376.51 128.80 o 6 7 1 34.44 31.77 9.69 o 7 7 1 5344.88 5532.46 184.52 o 8 7 1 875.77 842.15 41.57 o 9 7 1 2459.81 2426.07 132.35 o 10 7 1 443.09 461.43 32.83 o -10 8 1 3076.18 3266.34 143.42 o -9 8 1 237.92 217.27 21.22 o -8 8 1 5079.93 5419.07 137.11 o -7 8 1 40.67 47.97 11.58 o -6 8 1 5151.32 5376.20 99.00 o -5 8 1 641.34 612.60 17.62 o -4 8 1 5501.67 5593.22 97.20 o -3 8 1 1391.82 1365.91 25.80 o -2 8 1 12240.97 12283.33 240.85 o -1 8 1 7.26 6.14 5.49 o 0 8 1 6348.63 6107.50 81.83 o 1 8 1 5.28 8.07 4.94 o 2 8 1 6691.96 6659.51 143.02 o 3 8 1 43.97 56.04 8.12 o 4 8 1 4256.85 4304.48 70.31 o 5 8 1 253.99 251.05 13.31 o 6 8 1 5371.86 5606.25 108.09 o 7 8 1 206.67 199.85 14.19 o 8 8 1 4401.36 4519.49 127.59 o 9 8 1 604.89 630.18 57.17 o 10 8 1 1623.34 1641.17 133.62 o -9 9 1 3654.37 3823.90 251.63 o -8 9 1 28.84 14.88 17.97 o -7 9 1 5432.11 5619.51 131.81 o -6 9 1 79.76 54.29 12.61 o -5 9 1 3373.02 3478.40 68.48 o -4 9 1 1628.59 1598.35 38.33 o -3 9 1 7134.09 7266.74 129.19 o -2 9 1 106.23 110.09 10.17 o -1 9 1 9173.62 9513.26 184.05 o 0 9 1 1359.20 1356.79 24.47 o 1 9 1 5316.19 5405.42 95.97 o 2 9 1 675.39 650.14 18.17 o 3 9 1 6544.69 6646.78 96.96 o 4 9 1 438.66 425.88 14.97 o 5 9 1 5138.85 5490.32 106.09 o 6 9 1 350.77 305.45 18.70 o 7 9 1 6744.15 7047.87 184.91 o 8 9 1 476.67 432.15 30.60 o 9 9 1 2178.13 2112.57 141.12 o -9 10 1 271.41 291.02 32.38 o -8 10 1 3503.21 3633.50 142.07 o -7 10 1 6.94 -7.21 12.68 o -6 10 1 3388.39 3510.17 91.20 o -5 10 1 272.90 244.04 19.42 o -4 10 1 3577.50 3596.40 79.73 o -3 10 1 980.84 963.99 24.00 o -2 10 1 9080.00 9410.08 152.70 o -1 10 1 857.67 851.78 20.81 o 0 10 1 8606.45 8811.80 135.44 o 1 10 1 1704.53 1782.55 33.86 o 2 10 1 6855.43 7042.75 122.71 o 3 10 1 829.61 811.57 19.16 o 4 10 1 6395.11 6661.34 129.25 o 5 10 1 174.52 148.26 14.23 o 6 10 1 7019.28 7386.26 206.88 o 7 10 1 273.05 265.63 20.60 o 8 10 1 3583.63 3606.17 185.00 o 9 10 1 318.33 306.93 72.91 o -8 11 1 68.36 39.95 28.48 o -7 11 1 4008.81 3978.53 163.97 o -6 11 1 161.36 144.27 19.52 o -5 11 1 2155.60 2120.21 70.29 o -4 11 1 567.96 534.65 22.40 o -3 11 1 6368.30 6699.55 126.88 o -2 11 1 582.34 592.58 19.94 o -1 11 1 7999.02 8450.83 150.03 o 0 11 1 114.72 121.69 10.92 o 1 11 1 4626.96 4947.88 91.47 o 2 11 1 221.21 204.55 12.75 o 3 11 1 4902.24 5162.76 100.66 o 4 11 1 27.52 22.17 12.66 o 5 11 1 3061.69 3046.62 116.33 o 6 11 1 19.80 18.41 15.48 o 7 11 1 3543.74 3514.90 157.63 o 8 11 1 350.94 291.09 33.37 o -7 12 1 130.66 109.24 23.95 o -6 12 1 1985.21 1834.85 96.60 o -5 12 1 0.10 -3.11 21.63 o -4 12 1 2517.36 2501.65 101.52 o -3 12 1 303.63 302.50 15.44 o -2 12 1 4587.28 4853.32 105.25 o -1 12 1 341.66 312.36 19.37 o 0 12 1 4565.99 4712.88 93.64 o 1 12 1 0.06 -4.98 15.21 o 2 12 1 2047.99 2097.20 54.32 o 3 12 1 13.47 -2.25 16.35 o 4 12 1 1705.76 1623.28 54.68 o 5 12 1 239.19 217.23 22.14 o 6 12 1 1849.19 1701.28 127.53 o 7 12 1 365.67 324.56 38.04 o -6 13 1 6.03 3.74 21.47 o -5 13 1 709.64 664.56 51.69 o -4 13 1 228.96 232.66 25.42 o -3 13 1 2465.26 2446.74 93.08 o -2 13 1 0.74 -4.38 18.50 o -1 13 1 3145.76 3117.08 92.89 o 0 13 1 4.47 16.12 15.56 o 1 13 1 1830.48 1844.20 69.79 o 2 13 1 2.10 13.64 18.58 o 3 13 1 1550.04 1528.28 59.90 o 4 13 1 6.84 -2.39 18.11 o 5 13 1 1253.57 1173.34 77.87 o 6 13 1 69.90 42.85 24.21 o -5 14 1 80.57 111.80 28.26 o -4 14 1 968.71 918.80 46.37 o -3 14 1 104.60 110.16 22.08 o -2 14 1 2068.02 2039.93 78.36 o -1 14 1 0.21 25.02 21.68 o 0 14 1 1287.52 1211.74 51.35 o 1 14 1 1.50 -8.73 18.61 o 2 14 1 1084.15 1075.47 51.96 o 3 14 1 2.66 3.18 17.70 o 4 14 1 1105.51 1041.80 58.99 o 5 14 1 16.23 32.30 63.47 o -3 15 1 541.17 480.79 39.47 o -2 15 1 4.16 2.68 21.93 o -1 15 1 499.37 387.90 37.13 o 0 15 1 4.46 33.85 30.78 o 1 15 1 565.23 498.19 38.24 o 2 15 1 14.29 -2.78 25.73 o -12 0 2 1424.33 1178.91 253.02 o -11 0 2 2120.38 2062.76 210.50 o -10 0 2 5148.51 5368.02 268.02 o -9 0 2 381.70 361.70 23.13 o -8 0 2 1486.25 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