#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210052.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_2210052_Fobs loop_ _publ_author_name 'Fang, Xiao-Niu' 'Sui, Yan' 'Ying, Shao-Ming' 'Xu, Ya-Ping' 'Guo, Xue-Feng' _publ_section_title ; [1,5-Bis(2-hydroxybenzylidene)thiocarbonohydrazide(2--)-\k^3^S,O,N]dimethyltin(IV) ; _journal_coeditor_code AT2070 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2008 _journal_page_last m2010 _journal_volume 62 _journal_year 2006 _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 100.869 _cell_angle_gamma 90.000 _cell_length_a 14.2026 _cell_length_b 10.5032 _cell_length_c 26.3135 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file at2070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CHNOSSn in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.27 _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 53261.30 54660.58 1693.90 o 3 0 0 13794.88 13271.85 417.01 o 4 0 0 297.99 309.55 15.83 o 5 0 0 163.33 86.91 12.76 o 6 0 0 3810.43 3707.14 98.86 o 7 0 0 823.15 859.61 34.08 o 8 0 0 13169.91 12100.73 280.62 o 9 0 0 18992.16 18192.41 461.61 o 10 0 0 6774.95 6213.60 157.15 o 11 0 0 6331.71 6395.33 372.98 o 12 0 0 541.19 532.35 42.35 o 13 0 0 2443.80 2733.35 105.18 o 14 0 0 81.20 31.61 40.39 o 15 0 0 699.16 704.56 58.15 o 16 0 0 5.03 -26.56 71.87 o 1 1 0 1208.17 1015.65 26.06 o 2 1 0 9245.63 9076.51 160.52 o 3 1 0 4541.75 4226.94 98.94 o 4 1 0 11176.97 10116.38 147.67 o 5 1 0 3388.44 3137.77 56.09 o 6 1 0 30308.28 29049.04 452.15 o 7 1 0 18774.31 17784.00 280.62 o 8 1 0 8178.32 7464.81 123.96 o 9 1 0 5660.01 5360.11 137.15 o 10 1 0 2383.92 2298.37 44.38 o 11 1 0 0.74 0.96 19.07 o 12 1 0 493.06 499.95 28.94 o 13 1 0 1428.56 1478.00 46.81 o 14 1 0 55.20 22.45 27.75 o 15 1 0 742.10 894.66 74.77 o 16 1 0 42.53 39.36 41.66 o 0 2 0 34124.92 32095.53 697.06 o 1 2 0 26010.39 25709.03 563.13 o 2 2 0 30461.21 29378.24 465.58 o 3 2 0 58233.42 57774.68 963.07 o 4 2 0 8.37 28.05 14.83 o 5 2 0 4320.07 3948.56 107.01 o 6 2 0 2099.36 1866.99 46.74 o 7 2 0 248.16 210.36 11.41 o 8 2 0 11010.68 10557.71 222.54 o 9 2 0 263.47 173.63 17.27 o 10 2 0 3753.40 3661.34 69.96 o 11 2 0 5356.80 5263.59 219.13 o 12 2 0 212.56 164.32 26.18 o 13 2 0 474.20 588.74 33.70 o 14 2 0 126.09 142.47 29.24 o 15 2 0 67.42 46.22 34.17 o 16 2 0 670.75 721.12 94.57 o 1 3 0 9254.04 9358.16 173.62 o 2 3 0 7835.13 8333.12 118.76 o 3 3 0 7311.18 6771.38 117.23 o 4 3 0 168.58 149.41 9.52 o 5 3 0 806.48 993.89 56.23 o 6 3 0 1753.33 1956.85 44.22 o 7 3 0 6947.25 6740.64 262.51 o 8 3 0 114.95 117.10 19.19 o 9 3 0 10365.38 10129.91 380.21 o 10 3 0 4939.50 4973.21 165.16 o 11 3 0 603.57 611.00 28.17 o 12 3 0 3136.42 3206.58 125.74 o 13 3 0 42.56 56.11 29.63 o 14 3 0 350.39 544.06 69.59 o 15 3 0 17.37 -12.64 35.25 o 16 3 0 35.81 1.36 45.89 o 1 4 0 82.11 81.62 12.55 o 2 4 0 220.83 249.40 20.22 o 3 4 0 29040.24 28667.62 471.41 o 4 4 0 8558.55 8550.99 124.37 o 5 4 0 35185.13 33912.50 610.33 o 6 4 0 12652.64 12771.33 183.06 o 7 4 0 18405.15 18359.01 390.00 o 8 4 0 7570.73 7588.12 274.34 o 9 4 0 3673.80 3488.08 111.20 o 10 4 0 5184.27 4969.05 154.02 o 11 4 0 74.39 22.90 24.35 o 12 4 0 557.72 418.67 46.04 o 13 4 0 520.88 547.67 50.49 o 14 4 0 1186.83 1254.93 71.76 o 15 4 0 38.54 35.90 50.13 o 16 4 0 309.37 339.84 162.20 o 1 5 0 51809.72 48853.92 675.04 o 2 5 0 1327.04 1262.37 43.90 o 3 5 0 13422.46 12426.64 178.21 o 4 5 0 226.69 253.64 15.66 o 5 5 0 21.56 10.67 11.54 o 6 5 0 30.55 22.14 12.88 o 7 5 0 2319.40 2175.20 50.62 o 8 5 0 2434.92 2346.21 107.28 o 9 5 0 1589.29 1537.49 49.92 o 10 5 0 2166.30 2067.17 147.71 o 11 5 0 1807.46 1803.24 95.65 o 12 5 0 1029.33 1165.62 75.58 o 13 5 0 59.66 42.99 44.78 o 14 5 0 530.14 631.19 57.21 o 15 5 0 46.96 -34.51 73.72 o 0 6 0 885.51 689.09 33.95 o 1 6 0 3390.33 3079.84 59.26 o 2 6 0 2179.95 2018.74 40.01 o 3 6 0 8352.12 7826.64 131.24 o 4 6 0 115.14 84.27 14.20 o 5 6 0 7645.74 7441.13 134.53 o 6 6 0 4887.64 4807.26 78.39 o 7 6 0 3714.87 3823.21 87.09 o 8 6 0 2096.74 2239.06 53.47 o 9 6 0 70.70 47.19 25.01 o 10 6 0 1127.62 1242.35 51.46 o 11 6 0 555.02 518.65 36.82 o 12 6 0 148.37 86.06 31.80 o 13 6 0 483.10 379.15 52.73 o 14 6 0 479.81 443.01 89.20 o 1 7 0 5213.60 5044.00 91.02 o 2 7 0 4031.17 3789.26 72.52 o 3 7 0 2076.86 2169.69 49.37 o 4 7 0 4144.68 4176.56 70.50 o 5 7 0 733.68 852.83 27.14 o 6 7 0 165.83 149.20 20.15 o 7 7 0 2104.58 2187.90 54.17 o 8 7 0 1.60 13.12 21.97 o 9 7 0 730.53 677.97 56.44 o 10 7 0 141.83 99.03 31.47 o 11 7 0 207.90 156.90 34.78 o 12 7 0 321.43 302.25 67.59 o 13 7 0 82.89 64.06 76.70 o 14 7 0 185.49 91.19 83.52 o 0 8 0 12539.51 12301.21 287.75 o 1 8 0 5.03 13.13 18.40 o 2 8 0 5345.08 5194.53 101.51 o 3 8 0 1203.65 1269.36 55.29 o 4 8 0 1003.29 1041.60 52.38 o 5 8 0 970.82 1067.54 38.60 o 6 8 0 1107.71 1053.87 55.33 o 7 8 0 264.63 262.35 31.10 o 8 8 0 1320.78 1343.15 51.31 o 9 8 0 2470.30 2467.98 96.18 o 10 8 0 526.95 675.36 52.68 o 11 8 0 828.09 855.60 60.15 o 12 8 0 24.26 29.12 46.27 o 13 8 0 627.69 802.73 65.05 o 1 9 0 0.45 13.37 21.16 o 2 9 0 1642.05 1673.71 66.59 o 3 9 0 11.41 -6.19 20.50 o 4 9 0 3697.17 3874.24 80.18 o 5 9 0 900.41 971.09 38.19 o 6 9 0 2108.34 2071.27 76.20 o 7 9 0 1762.77 1860.58 120.44 o 8 9 0 606.06 687.61 48.35 o 9 9 0 415.65 434.03 41.14 o 10 9 0 40.93 25.37 35.46 o 11 9 0 64.70 106.38 50.03 o 0 10 0 3825.72 3937.40 117.31 o 1 10 0 67.92 28.98 24.02 o 2 10 0 2909.54 3109.17 81.43 o 3 10 0 189.69 118.63 26.89 o 4 10 0 351.01 393.24 32.11 o 5 10 0 31.36 28.48 29.48 o 6 10 0 477.49 480.02 39.35 o 7 10 0 177.06 91.80 32.87 o 8 10 0 815.45 768.78 48.54 o 9 10 0 411.70 328.65 43.18 o 10 10 0 136.14 152.55 42.87 o 1 11 0 37.41 24.78 27.51 o 2 11 0 82.44 54.63 28.07 o 3 11 0 60.18 59.98 30.47 o 4 11 0 1224.44 1216.02 59.02 o 5 11 0 132.97 122.33 36.75 o 6 11 0 448.61 426.90 43.02 o 7 11 0 249.62 221.99 58.66 o 8 11 0 124.65 73.82 49.74 o 0 12 0 450.01 442.81 58.31 o 1 12 0 153.27 87.26 33.60 o 2 12 0 0.58 13.98 32.25 o 3 12 0 530.87 563.53 50.15 o 4 12 0 85.18 53.87 39.91 o 5 12 0 481.01 478.86 47.04 o -16 1 1 99.54 86.90 52.62 o -15 1 1 2.34 3.28 44.00 o -14 1 1 490.36 627.03 42.72 o -13 1 1 7.42 -4.25 24.07 o -12 1 1 398.44 420.38 27.46 o -11 1 1 14.60 -14.62 19.24 o -10 1 1 181.90 140.88 16.13 o -9 1 1 1473.99 1412.62 35.08 o -8 1 1 745.79 623.54 50.42 o -7 1 1 2367.19 2115.74 66.62 o -6 1 1 311.20 310.73 29.65 o -5 1 1 3151.87 3263.95 79.61 o -4 1 1 2391.40 2484.16 46.70 o -3 1 1 42206.18 42633.55 757.56 o -2 1 1 13.89 11.33 4.65 o -1 1 1 2155.90 1995.82 55.33 o 0 1 1 27810.59 27976.10 428.84 o 1 1 1 2366.37 2397.37 62.67 o 2 1 1 26578.69 26984.40 374.68 o 3 1 1 21642.77 20755.02 322.71 o 4 1 1 7.18 -0.75 6.37 o 5 1 1 716.05 665.65 17.27 o 6 1 1 11504.07 11642.07 185.50 o 7 1 1 966.80 955.80 44.90 o 8 1 1 4623.19 4651.95 81.30 o 9 1 1 8732.16 8425.47 127.67 o 10 1 1 339.46 405.04 42.38 o 11 1 1 1541.75 1500.43 42.42 o 12 1 1 74.06 70.57 22.25 o 13 1 1 134.94 128.34 29.99 o 14 1 1 0.40 17.93 27.15 o 15 1 1 268.33 288.91 35.21 o 16 1 1 112.21 97.60 34.66 o -16 2 1 647.71 695.34 63.74 o -15 2 1 4.68 7.11 43.95 o -14 2 1 71.01 58.94 33.75 o -13 2 1 810.10 960.65 45.72 o -12 2 1 117.75 185.08 28.74 o -11 2 1 5361.40 5460.10 116.82 o -10 2 1 290.48 263.28 19.70 o -9 2 1 6058.01 5958.18 102.82 o -8 2 1 2857.02 2884.72 53.19 o -7 2 1 7182.53 7071.00 118.42 o -6 2 1 8899.30 8635.53 123.88 o -5 2 1 5098.75 5355.85 82.11 o -4 2 1 31476.59 30967.71 391.20 o -3 2 1 3587.56 3656.96 54.55 o -2 2 1 13483.00 13590.15 189.34 o -1 2 1 19210.65 18647.98 288.27 o 0 2 1 16268.38 15611.13 241.58 o 1 2 1 21290.77 21994.33 303.56 o 2 2 1 12307.08 12793.91 162.90 o 3 2 1 125263.27 124123.50 1588.17 o 4 2 1 397.58 291.84 9.22 o 5 2 1 17498.52 16726.71 363.25 o 6 2 1 575.65 572.72 21.72 o 7 2 1 7671.06 7761.29 112.43 o 8 2 1 3.07 20.29 13.11 o 9 2 1 3577.98 3463.02 65.38 o 10 2 1 716.31 671.16 25.60 o 11 2 1 84.48 78.22 23.57 o 12 2 1 915.33 909.86 35.27 o 13 2 1 0.09 -0.23 25.25 o 14 2 1 853.30 944.41 79.14 o 15 2 1 31.13 10.81 30.85 o 16 2 1 11.87 18.07 38.73 o -16 3 1 1.69 9.03 42.84 o -15 3 1 37.89 3.97 41.74 o -14 3 1 203.07 270.50 135.00 o -13 3 1 440.20 435.03 45.49 o -12 3 1 1765.39 2068.54 76.81 o -11 3 1 3.29 -9.06 20.93 o -10 3 1 661.79 595.68 25.18 o -9 3 1 335.12 330.50 22.12 o -8 3 1 3132.81 2940.76 84.16 o -7 3 1 893.76 1001.61 23.40 o -6 3 1 657.47 760.38 35.98 o -5 3 1 35397.15 34519.49 534.21 o -4 3 1 34.36 35.02 7.97 o -3 3 1 35319.57 34057.75 470.70 o -2 3 1 7.34 16.16 7.03 o -1 3 1 14919.69 15458.76 241.34 o 0 3 1 32403.81 30850.49 514.75 o 1 3 1 17840.33 16634.49 234.97 o 2 3 1 16585.98 15948.20 384.98 o 3 3 1 6023.39 5649.85 129.74 o 4 3 1 30749.50 30339.44 383.68 o 5 3 1 7517.77 7311.91 97.30 o 6 3 1 7570.88 7007.72 144.39 o 7 3 1 337.47 366.92 25.74 o 8 3 1 1080.74 1014.30 28.52 o 9 3 1 1158.62 965.87 43.81 o 10 3 1 2742.54 2615.08 55.56 o 11 3 1 2199.90 2325.54 64.76 o 12 3 1 261.00 303.37 31.64 o 13 3 1 2.49 3.99 29.38 o 14 3 1 2.54 -8.08 28.09 o 15 3 1 2.13 -15.46 36.00 o 16 3 1 14.58 -9.64 37.05 o -16 4 1 151.52 91.18 39.78 o -15 4 1 143.86 110.22 75.14 o -14 4 1 0.21 -32.84 40.85 o -13 4 1 215.41 148.19 43.73 o -12 4 1 177.14 159.62 40.72 o -11 4 1 808.37 854.84 44.98 o -10 4 1 244.11 117.39 24.51 o -9 4 1 55.33 95.14 21.65 o -8 4 1 110.41 81.66 18.67 o -7 4 1 56.24 49.28 21.77 o -6 4 1 2846.57 2834.69 57.31 o -5 4 1 7987.89 8195.21 175.37 o -4 4 1 1.59 -1.59 8.70 o -3 4 1 169.69 195.75 17.39 o -2 4 1 847.15 877.88 24.39 o -1 4 1 2498.73 2309.61 76.20 o 0 4 1 8.04 22.05 12.12 o 1 4 1 6932.10 6781.76 115.30 o 2 4 1 7.47 10.84 7.83 o 3 4 1 8834.22 8289.63 147.98 o 4 4 1 799.49 645.09 23.01 o 5 4 1 507.68 521.66 33.59 o 6 4 1 5273.83 5516.94 84.57 o 7 4 1 2362.52 2171.35 47.28 o 8 4 1 173.20 170.07 17.00 o 9 4 1 246.45 236.97 36.76 o 10 4 1 2.36 -13.09 19.12 o 11 4 1 2.44 4.27 24.63 o 12 4 1 57.35 44.54 35.45 o 13 4 1 88.23 88.07 42.58 o 14 4 1 434.29 478.50 53.35 o 15 4 1 4.05 -12.65 50.06 o -15 5 1 24.31 1.14 67.89 o -14 5 1 213.04 179.67 73.72 o -13 5 1 1.12 -12.63 41.87 o -12 5 1 145.12 103.22 30.33 o -11 5 1 96.87 146.15 38.97 o -10 5 1 79.24 73.26 25.33 o -9 5 1 3612.05 3688.29 94.25 o -8 5 1 19.71 53.59 17.75 o -7 5 1 2094.03 2111.98 63.85 o -6 5 1 4714.58 4730.74 88.67 o -5 5 1 18.07 31.43 16.63 o -4 5 1 655.37 725.67 28.53 o -3 5 1 635.64 761.03 22.80 o -2 5 1 5677.49 5306.89 108.49 o -1 5 1 122.54 118.88 26.13 o 0 5 1 798.01 776.16 18.69 o 1 5 1 34.93 65.11 14.47 o 2 5 1 2217.57 2053.37 40.13 o 3 5 1 317.22 396.57 15.50 o 4 5 1 9372.38 9060.69 132.95 o 5 5 1 1489.36 1500.59 31.74 o 6 5 1 1.16 14.65 12.52 o 7 5 1 8.05 -11.94 15.72 o 8 5 1 99.36 39.95 20.90 o 9 5 1 169.93 92.33 24.28 o 10 5 1 297.50 327.68 28.89 o 11 5 1 49.13 20.18 25.33 o 12 5 1 172.67 130.87 40.71 o 13 5 1 427.15 333.13 59.73 o 14 5 1 66.82 48.68 44.79 o 15 5 1 46.16 63.85 49.40 o -14 6 1 74.48 40.05 68.18 o -13 6 1 168.13 198.28 67.32 o -12 6 1 240.76 259.55 69.51 o -11 6 1 401.26 385.59 42.48 o -10 6 1 133.75 93.27 28.75 o -9 6 1 966.20 968.41 61.50 o -8 6 1 12.30 10.55 19.10 o -7 6 1 0.13 -3.25 18.40 o -6 6 1 1130.64 1090.13 29.00 o -5 6 1 458.90 446.94 20.11 o -4 6 1 12942.62 12507.29 344.73 o -3 6 1 102.53 110.77 28.06 o -2 6 1 26645.25 25704.48 403.14 o -1 6 1 1499.89 1590.95 42.34 o 0 6 1 8841.25 8008.54 266.68 o 1 6 1 72.13 74.11 11.65 o 2 6 1 6315.96 5714.38 140.16 o 3 6 1 594.38 585.81 35.17 o 4 6 1 248.43 239.53 23.55 o 5 6 1 965.37 988.70 38.22 o 6 6 1 866.60 911.34 31.01 o 7 6 1 3351.93 3076.81 64.17 o 8 6 1 37.80 25.53 19.12 o 9 6 1 266.22 338.17 43.45 o 10 6 1 1960.97 2129.45 93.55 o 11 6 1 1220.93 1282.26 55.93 o 12 6 1 290.49 247.33 34.89 o 13 6 1 348.84 340.13 55.35 o 14 6 1 3.00 11.15 52.34 o -14 7 1 0.02 -38.63 70.73 o -13 7 1 123.57 178.70 49.74 o -12 7 1 0.44 10.81 40.57 o -11 7 1 23.79 55.12 37.98 o -10 7 1 442.55 586.46 56.60 o -9 7 1 675.59 700.52 38.93 o -8 7 1 2967.59 2919.12 141.72 o -7 7 1 3526.60 3643.90 127.05 o -6 7 1 1536.37 1553.48 42.50 o -5 7 1 1214.45 1207.80 49.51 o -4 7 1 685.59 743.13 61.34 o -3 7 1 748.10 701.89 50.41 o -2 7 1 204.97 200.20 19.13 o -1 7 1 3603.50 3301.64 65.34 o 0 7 1 3822.69 3748.07 71.62 o 1 7 1 788.02 696.51 30.77 o 2 7 1 7949.05 8127.24 122.59 o 3 7 1 77.97 62.52 21.72 o 4 7 1 8356.39 8465.45 186.18 o 5 7 1 2442.22 2360.28 47.23 o 6 7 1 2156.12 2168.53 51.99 o 7 7 1 542.23 512.59 27.94 o 8 7 1 4.39 -17.36 21.42 o 9 7 1 742.52 676.78 34.25 o 10 7 1 22.62 6.42 29.57 o 11 7 1 131.95 153.24 34.70 o 12 7 1 0.31 -2.99 34.86 o 13 7 1 412.44 524.40 102.98 o -13 8 1 160.90 190.74 62.21 o -12 8 1 301.54 240.28 66.76 o -11 8 1 133.02 189.81 45.28 o -10 8 1 120.71 139.46 46.33 o -9 8 1 42.98 28.51 31.40 o -8 8 1 18.44 14.90 29.00 o -7 8 1 71.97 47.68 26.54 o -6 8 1 37.53 7.98 21.35 o -5 8 1 1091.61 1126.56 37.22 o -4 8 1 5250.10 5230.37 97.79 o -3 8 1 54.46 19.05 18.42 o -2 8 1 5750.80 5908.65 183.89 o -1 8 1 234.08 229.50 38.45 o 0 8 1 3340.86 3331.07 68.42 o 1 8 1 177.92 138.71 20.21 o 2 8 1 1432.09 1462.16 47.61 o 3 8 1 109.38 124.72 21.93 o 4 8 1 422.61 440.02 26.65 o 5 8 1 93.00 93.44 19.78 o 6 8 1 576.29 557.91 29.79 o 7 8 1 746.33 787.38 39.24 o 8 8 1 1704.92 1814.71 51.73 o 9 8 1 488.94 423.36 32.32 o 10 8 1 350.64 334.74 39.00 o 11 8 1 455.22 510.74 46.16 o 12 8 1 85.68 87.91 47.85 o 13 8 1 163.33 225.98 80.82 o -12 9 1 3.46 32.46 52.73 o -11 9 1 112.47 109.47 47.18 o -10 9 1 35.88 16.82 35.43 o -9 9 1 200.79 242.46 42.22 o -8 9 1 10.28 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