#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012404.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_2012404_Fobs loop_ _publ_author_name 'Lu, Yan' 'Leng, Xuebing' 'Wang, Honggen' 'Xie, Qinglan' 'Li, Jing' _publ_section_title ; 1,3-Dichloro-1,1-dimethyl-3,3-diisopropyldistannoxane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1391 _journal_page_last 1392 _journal_volume 57 _journal_year 2001 _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 101.023 _cell_angle_gamma 90.000 _cell_length_a 10.2680 _cell_length_b 9.5290 _cell_length_c 15.3150 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file vj1147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 010319C in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.03 _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 1418.29 1744.20 92.51 o 4 0 0 2.55 -2.47 46.26 o 6 0 0 0.03 -10.33 66.91 o 8 0 0 25066.12 24154.33 640.31 o 10 0 0 429.25 311.43 147.64 o 1 1 0 8859.89 9011.03 164.73 o 2 1 0 19916.42 19559.08 324.25 o 3 1 0 52578.64 54249.28 401.70 o 4 1 0 719.34 839.42 103.49 o 5 1 0 21743.20 21940.36 341.79 o 6 1 0 6415.30 5840.06 195.50 o 7 1 0 94.67 64.16 65.02 o 8 1 0 28.99 43.83 74.12 o 9 1 0 865.02 941.36 136.02 o 10 1 0 872.47 772.28 143.79 o 11 1 0 3040.57 2969.04 214.09 o 0 2 0 8310.14 8658.36 113.29 o 1 2 0 8222.56 8213.86 79.76 o 2 2 0 5901.26 6310.58 122.81 o 3 2 0 27940.14 27824.00 418.08 o 4 2 0 817.08 814.26 52.41 o 5 2 0 13579.78 14126.63 224.41 o 6 2 0 72.34 110.46 57.90 o 7 2 0 1.10 12.53 65.91 o 8 2 0 1438.66 1561.70 237.68 o 9 2 0 2505.11 2431.92 173.48 o 10 2 0 8.71 -29.11 87.03 o 11 2 0 4603.67 4423.64 251.07 o 1 3 0 11.55 11.21 13.66 o 2 3 0 18601.94 17868.80 172.96 o 3 3 0 6015.59 5984.96 107.93 o 4 3 0 452.77 294.82 41.86 o 5 3 0 4802.82 4604.77 114.60 o 6 3 0 27873.23 27211.89 341.96 o 7 3 0 75.58 23.11 67.79 o 8 3 0 898.13 720.59 120.21 o 9 3 0 551.10 359.02 135.35 o 10 3 0 401.11 449.27 133.75 o 11 3 0 355.50 457.03 144.01 o 0 4 0 39198.89 36805.55 1282.80 o 1 4 0 92.17 89.47 18.82 o 2 4 0 26.85 7.88 19.97 o 3 4 0 9684.05 10028.66 125.95 o 4 4 0 80.34 50.49 33.91 o 5 4 0 3355.32 3450.70 107.34 o 6 4 0 274.89 227.16 53.71 o 7 4 0 653.87 606.82 86.57 o 8 4 0 12760.09 12828.15 337.51 o 9 4 0 15.96 -1.60 91.61 o 10 4 0 57.26 27.75 104.90 o 11 4 0 1587.24 1927.08 219.14 o 1 5 0 3885.40 3712.82 79.59 o 2 5 0 2220.06 2345.00 58.68 o 3 5 0 20914.29 20354.48 298.66 o 4 5 0 4222.43 4373.66 98.42 o 5 5 0 12665.64 12449.76 308.75 o 6 5 0 948.49 1049.72 94.17 o 7 5 0 1061.98 872.57 158.13 o 8 5 0 64.90 55.09 93.05 o 9 5 0 1303.50 1136.51 153.28 o 10 5 0 0.72 -48.06 109.63 o 0 6 0 27849.06 27442.77 1501.21 o 1 6 0 4718.08 4843.06 136.38 o 2 6 0 185.48 176.03 40.16 o 3 6 0 7668.87 7459.22 113.73 o 4 6 0 88.22 24.15 36.81 o 5 6 0 2322.40 2400.18 85.64 o 6 6 0 30.71 21.23 56.40 o 7 6 0 418.60 370.36 74.72 o 8 6 0 4911.67 4912.22 182.50 o 9 6 0 1283.79 1074.03 158.94 o 10 6 0 32.17 2.98 123.23 o 1 7 0 414.55 425.72 56.14 o 2 7 0 9651.16 9486.35 181.17 o 3 7 0 284.25 329.30 85.02 o 4 7 0 207.69 158.57 54.78 o 5 7 0 388.69 287.85 94.94 o 6 7 0 4871.69 5101.40 149.59 o 7 7 0 342.81 383.77 76.61 o 8 7 0 0.28 41.59 82.46 o 9 7 0 46.74 33.31 114.48 o 0 8 0 2808.66 2903.51 275.35 o 1 8 0 27.17 39.38 54.82 o 2 8 0 478.86 489.04 79.36 o 3 8 0 4664.52 4420.71 154.37 o 4 8 0 678.82 772.45 192.01 o 5 8 0 2482.47 2511.53 159.35 o 6 8 0 61.37 66.62 75.60 o 7 8 0 16.58 -25.37 77.84 o 8 8 0 608.95 616.02 136.15 o 1 9 0 491.94 441.71 125.15 o 2 9 0 1073.45 969.04 158.64 o 3 9 0 3302.84 3288.47 355.57 o 4 9 0 1454.12 1376.39 181.02 o 5 9 0 1645.03 1365.98 182.98 o 6 9 0 340.95 276.20 133.46 o 7 9 0 36.28 84.11 133.64 o 0 10 0 5110.77 5038.84 392.30 o 1 10 0 459.25 412.19 139.68 o 2 10 0 143.01 44.25 118.53 o 3 10 0 38.89 5.55 116.34 o 4 10 0 75.13 72.95 117.96 o 5 10 0 28.75 107.28 126.41 o 1 11 0 340.83 377.18 150.46 o 2 11 0 1039.46 899.98 175.01 o -11 0 1 697.74 497.62 199.86 o -9 0 1 3106.79 3128.82 262.41 o -7 0 1 1486.11 1467.97 171.93 o -5 0 1 47452.10 50628.01 763.51 o -3 0 1 2012.72 2004.29 86.25 o -1 0 1 35368.09 21794.55 269.10 o 1 0 1 4223.55 4128.13 96.29 o 3 0 1 123247.48 115509.54 1018.65 o 5 0 1 12678.58 12508.16 359.14 o 7 0 1 158.62 130.77 98.04 o 9 0 1 1.38 -77.24 112.44 o 11 0 1 8315.09 7418.12 432.89 o -12 1 1 183.64 262.96 144.39 o -11 1 1 4607.69 4364.92 247.65 o -10 1 1 406.80 481.54 126.05 o -9 1 1 596.40 556.40 119.01 o -8 1 1 10829.68 10837.80 307.69 o -7 1 1 376.55 457.95 93.23 o -6 1 1 3847.56 3811.44 164.76 o -5 1 1 1354.65 1325.26 78.48 o -4 1 1 1325.10 1475.83 94.11 o -3 1 1 29682.10 29329.97 684.76 o -2 1 1 10853.39 11451.73 170.18 o -1 1 1 448.01 528.26 35.71 o 0 1 1 101951.93 93223.05 749.40 o 1 1 1 9203.96 9779.54 129.98 o 2 1 1 7241.93 7180.46 215.50 o 3 1 1 6416.69 6638.70 143.06 o 4 1 1 1990.88 1957.31 127.64 o 5 1 1 6483.20 6860.65 190.58 o 6 1 1 5853.93 6139.89 201.41 o 7 1 1 337.39 255.86 79.00 o 8 1 1 13910.70 13834.42 594.93 o 9 1 1 636.34 674.80 125.33 o 10 1 1 0.86 -45.41 98.45 o 11 1 1 390.40 305.35 125.06 o -11 2 1 248.57 198.06 129.12 o -10 2 1 603.44 550.79 131.13 o -9 2 1 126.25 233.53 100.39 o -8 2 1 7376.91 7203.44 257.81 o -7 2 1 28.52 62.01 90.48 o -6 2 1 28384.96 27626.08 348.93 o -5 2 1 8066.27 8811.46 181.34 o -4 2 1 1280.45 1314.43 61.77 o -3 2 1 6118.67 6984.23 155.90 o -2 2 1 6543.93 6530.05 89.23 o -1 2 1 396.53 508.29 39.11 o 0 2 1 19015.88 19379.89 226.16 o 1 2 1 6427.13 7139.91 121.00 o 2 2 1 9133.11 9180.16 111.45 o 3 2 1 1409.91 1456.26 102.39 o 4 2 1 6.52 21.42 38.38 o 5 2 1 1078.75 945.45 219.57 o 6 2 1 19039.89 18285.00 338.26 o 7 2 1 352.61 291.73 79.50 o 8 2 1 2125.20 1886.73 146.05 o 9 2 1 2.04 9.69 83.85 o 10 2 1 728.03 811.07 185.90 o 11 2 1 482.24 428.83 134.25 o -11 3 1 5863.18 5846.64 282.79 o -10 3 1 161.11 5.33 101.06 o -9 3 1 54.85 -20.55 86.31 o -8 3 1 1767.07 1562.84 146.84 o -7 3 1 111.53 41.37 56.65 o -6 3 1 382.81 305.06 56.17 o -5 3 1 3.43 3.37 33.62 o -4 3 1 3089.58 2938.08 86.56 o -3 3 1 55408.62 56203.84 489.91 o -2 3 1 3312.44 3212.28 65.95 o -1 3 1 2188.10 2322.66 58.56 o 0 3 1 913.93 812.70 31.42 o 1 3 1 3115.60 2877.35 51.35 o 2 3 1 561.01 573.17 33.59 o 3 3 1 1405.47 1475.01 68.26 o 4 3 1 81.64 81.18 33.43 o 5 3 1 27772.70 27984.11 333.12 o 6 3 1 1349.58 1418.93 113.31 o 7 3 1 2.93 -37.07 63.97 o 8 3 1 2626.09 2464.65 162.76 o 9 3 1 3482.71 3384.61 210.19 o 10 3 1 3.75 -95.81 95.81 o 11 3 1 1321.33 1497.71 191.69 o -11 4 1 345.86 280.33 136.11 o -10 4 1 432.91 392.66 124.72 o -9 4 1 2475.79 2676.97 180.77 o -8 4 1 1750.10 1707.07 120.52 o -7 4 1 395.80 416.62 66.25 o -6 4 1 2917.01 3402.38 175.55 o -5 4 1 26037.00 25897.69 272.69 o -4 4 1 2872.16 3057.30 90.45 o -3 4 1 6516.44 6470.04 113.50 o -2 4 1 2701.12 2809.56 91.66 o -1 4 1 1159.92 972.54 32.55 o 0 4 1 7530.30 7809.20 227.13 o 1 4 1 4511.34 4594.35 70.73 o 2 4 1 2142.50 2003.20 55.41 o 3 4 1 34407.02 33965.93 416.68 o 4 4 1 1569.59 1577.56 70.31 o 5 4 1 4027.70 4077.83 113.38 o 6 4 1 4511.34 4387.88 166.81 o 7 4 1 64.55 46.32 73.89 o 8 4 1 509.82 395.12 170.99 o 9 4 1 593.94 602.17 132.00 o 10 4 1 188.04 16.05 110.55 o 11 4 1 3114.30 2873.11 219.32 o -10 5 1 409.06 296.69 128.18 o -9 5 1 167.02 187.91 105.39 o -8 5 1 10757.83 10322.68 249.20 o -7 5 1 8.96 24.70 53.43 o -6 5 1 1794.23 1872.20 92.62 o -5 5 1 13.49 5.72 42.60 o -4 5 1 1.26 -1.67 30.30 o -3 5 1 968.00 1060.22 51.13 o -2 5 1 4094.55 4092.73 92.73 o -1 5 1 1961.83 1828.23 46.99 o 0 5 1 55099.73 54443.72 1023.57 o 1 5 1 1.50 -11.20 21.42 o 2 5 1 585.19 614.66 42.51 o 3 5 1 51.13 39.89 29.34 o 4 5 1 1204.22 1278.49 77.28 o 5 5 1 223.18 136.50 42.52 o 6 5 1 2214.89 2315.81 100.15 o 7 5 1 2242.55 2171.61 125.48 o 8 5 1 11007.85 10651.66 308.14 o 9 5 1 1020.83 1064.11 322.70 o 10 5 1 64.16 -86.09 105.24 o -10 6 1 83.02 -20.51 170.33 o -9 6 1 395.25 432.89 101.08 o -8 6 1 974.46 978.16 152.07 o -7 6 1 1023.61 984.45 92.09 o -6 6 1 3358.98 3361.75 122.41 o -5 6 1 6013.92 5960.54 206.99 o -4 6 1 0.33 -8.39 32.03 o -3 6 1 814.78 813.86 49.68 o -2 6 1 7100.83 6642.98 123.09 o -1 6 1 2215.67 2228.66 56.92 o 0 6 1 3754.65 3623.59 103.15 o 1 6 1 790.25 708.00 42.42 o 2 6 1 10710.56 10462.20 166.20 o 3 6 1 16950.56 17076.41 287.33 o 4 6 1 1162.31 1082.02 93.25 o 5 6 1 1912.61 1906.30 80.61 o 6 6 1 3569.39 3426.31 107.61 o 7 6 1 327.29 324.04 63.45 o 8 6 1 465.43 560.66 102.77 o 9 6 1 173.67 43.13 110.41 o 10 6 1 445.50 510.58 148.62 o -9 7 1 424.90 444.82 114.04 o -8 7 1 178.35 204.55 86.32 o -7 7 1 317.36 293.06 121.02 o -6 7 1 98.18 64.72 57.09 o -5 7 1 887.47 1016.50 144.02 o -4 7 1 470.13 551.59 63.25 o -3 7 1 15129.51 14994.07 203.00 o -2 7 1 366.51 351.05 47.08 o -1 7 1 332.91 340.07 63.80 o 0 7 1 493.93 603.87 87.20 o 1 7 1 4519.49 4502.38 99.73 o 2 7 1 271.89 272.64 46.60 o 3 7 1 2970.51 2848.97 97.90 o 4 7 1 30.00 -43.26 43.26 o 5 7 1 5106.09 5358.39 126.70 o 6 7 1 8.59 5.27 49.98 o 7 7 1 8.06 -53.35 104.08 o 8 7 1 442.65 353.29 104.10 o 9 7 1 1761.59 2234.40 313.32 o -8 8 1 1292.35 1605.29 180.51 o -7 8 1 382.38 573.44 349.39 o -6 8 1 2509.71 2754.19 211.64 o -5 8 1 547.21 727.98 98.11 o -4 8 1 565.41 669.37 98.86 o -3 8 1 236.18 234.21 80.86 o -2 8 1 5363.78 5673.50 357.97 o -1 8 1 505.31 540.88 87.53 o 0 8 1 2330.26 2384.62 124.32 o 1 8 1 888.68 866.70 93.44 o 2 8 1 1693.04 1552.07 113.97 o 3 8 1 2830.86 2684.03 131.07 o 4 8 1 470.38 579.20 129.97 o 5 8 1 122.29 108.96 83.36 o 6 8 1 3390.17 3493.26 195.86 o 7 8 1 68.93 -32.70 92.38 o 8 8 1 360.14 598.13 178.04 o -7 9 1 7.46 -53.52 114.13 o -6 9 1 663.55 477.66 226.48 o -5 9 1 47.39 88.30 103.62 o -4 9 1 512.24 595.96 139.05 o -3 9 1 1996.25 1866.04 235.79 o -2 9 1 737.44 614.98 137.24 o -1 9 1 1626.80 1690.91 362.56 o 0 9 1 4593.89 4759.02 253.22 o 1 9 1 123.26 23.06 100.98 o 2 9 1 572.02 326.41 111.73 o 3 9 1 260.72 277.17 115.93 o 4 9 1 165.62 118.67 112.35 o 5 9 1 863.74 629.68 143.43 o 6 9 1 836.73 944.02 240.73 o 7 9 1 240.97 284.58 189.24 o -5 10 1 2349.89 2335.31 321.17 o -4 10 1 712.73 501.86 147.61 o -3 10 1 446.32 261.83 124.19 o -2 10 1 106.85 152.47 119.04 o -1 10 1 676.57 436.71 143.72 o 0 10 1 5.73 4.91 114.26 o 1 10 1 650.99 571.24 153.34 o 2 10 1 329.48 340.90 130.07 o 3 10 1 3466.08 3506.22 232.33 o 4 10 1 814.89 900.00 171.08 o 5 10 1 177.30 253.03 207.72 o -2 11 1 2.68 -24.79 130.00 o -1 11 1 269.70 195.58 139.24 o 0 11 1 1022.20 1196.77 195.22 o 1 11 1 633.78 567.53 160.74 o 2 11 1 302.57 316.49 149.72 o -12 0 2 154.99 118.69 197.39 o -10 0 2 1629.94 1366.44 245.10 o -8 0 2 7544.43 7141.45 354.77 o -6 0 2 7387.97 7984.53 321.46 o -4 0 2 17001.58 21472.94 323.50 o -2 0 2 43586.75 41965.64 353.32 o 0 0 2 68615.60 67470.41 569.91 o 2 0 2 11044.82 10715.52 220.95 o 4 0 2 1344.74 1471.17 123.35 o 6 0 2 17251.66 17136.66 465.91 o 8 0 2 9689.17 9490.91 410.05 o 10 0 2 498.17 308.52 165.68 o -12 1 2 320.27 277.77 146.23 o -11 1 2 116.71 139.43 128.82 o -10 1 2 0.25 -95.61 95.61 o -9 1 2 1674.35 1494.30 156.55 o -8 1 2 9111.74 9643.93 297.80 o -7 1 2 556.28 486.91 89.82 o -6 1 2 5305.19 5190.01 153.07 o -5 1 2 36290.56 36008.52 374.79 o -4 1 2 530.77 748.50 103.10 o -3 1 2 41.20 87.36 54.26 o -2 1 2 6138.81 6236.66 87.68 o -1 1 2 1984.88 1835.00 64.37 o 0 1 2 47713.46 48311.74 395.48 o 1 1 2 1019.32 1050.10 33.22 o 2 1 2 30467.73 32277.46 515.22 o 3 1 2 39458.40 40118.01 379.02 o 4 1 2 2077.64 2286.47 101.34 o 5 1 2 932.48 906.98 85.36 o 6 1 2 5487.21 5494.33 190.13 o 7 1 2 66.60 46.86 68.28 o 8 1 2 2270.79 2201.54 158.80 o 9 1 2 260.73 198.32 97.73 o 10 1 2 284.97 247.04 107.13 o 11 1 2 5580.64 5433.06 272.51 o -11 2 2 8390.22 8115.88 324.18 o -10 2 2 1.23 -13.27 93.37 o -9 2 2 22.78 -9.43 87.59 o -8 2 2 42.74 63.36 75.87 o -7 2 2 98.17 39.31 51.17 o -6 2 2 2781.69 3090.50 152.75 o -5 2 2 3509.98 3508.44 97.10 o -4 2 2 29.73 4.29 25.69 o -3 2 2 76620.39 76575.42 395.54 o -2 2 2 10676.73 11478.78 126.18 o -1 2 2 677.46 666.06 28.49 o 0 2 2 3217.25 3449.81 176.08 o 1 2 2 11398.50 11889.99 201.42 o 2 2 2 64.23 20.83 19.17 o 3 2 2 3858.55 4217.16 103.25 o 4 2 2 189.66 212.56 49.77 o 5 2 2 30721.80 31621.43 985.77 o 6 2 2 1825.60 1773.77 121.23 o 7 2 2 23.41 42.15 65.09 o 8 2 2 1507.22 1641.46 235.57 o 9 2 2 4328.93 4046.46 213.73 o 10 2 2 4.77 -85.58 102.28 o 11 2 2 0.05 -117.23 117.23 o -11 3 2 0.67 -105.21 116.30 o -10 3 2 655.19 614.80 135.99 o -9 3 2 951.67 966.15 142.40 o -8 3 2 12252.95 11620.46 261.09 o -7 3 2 1032.05 987.56 99.99 o -6 3 2 9461.19 9768.49 257.25 o -5 3 2 2324.73 2281.04 84.74 o -4 3 2 234.56 192.51 36.07 o -3 3 2 4.25 21.50 21.90 o -2 3 2 3061.65 3033.46 58.61 o -1 3 2 4.11 1.06 13.48 o 0 3 2 50042.17 50315.97 748.66 o 1 3 2 1101.90 1145.81 41.54 o 2 3 2 1120.51 999.09 40.51 o 3 3 2 11560.41 12179.58 187.78 o 4 3 2 1049.28 1036.19 70.71 o 5 3 2 292.38 311.37 69.32 o 6 3 2 3773.85 3989.47 171.71 o 7 3 2 22.07 -8.19 62.83 o 8 3 2 8019.22 7231.63 256.15 o 9 3 2 38.48 -66.79 111.06 o 10 3 2 432.18 512.58 137.60 o 11 3 2 928.71 877.96 164.35 o -11 4 2 2407.82 2588.15 364.67 o -10 4 2 625.78 594.54 139.41 o -9 4 2 117.03 41.65 75.34 o -8 4 2 2932.07 2797.19 139.50 o -7 4 2 163.95 115.06 66.16 o -6 4 2 8645.75 8951.40 170.90 o -5 4 2 507.63 505.25 58.29 o -4 4 2 3600.00 3591.67 132.86 o -3 4 2 10425.69 10105.29 127.01 o -2 4 2 22393.16 22054.19 160.28 o -1 4 2 2111.58 2031.73 40.14 o 0 4 2 25188.76 24338.98 416.10 o 1 4 2 2018.66 2052.94 49.88 o 2 4 2 7366.86 7321.30 100.01 o 3 4 2 1800.34 1796.34 60.64 o 4 4 2 385.56 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