#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211490.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_2211490_Fobs loop_ _publ_author_name 'Han, Ya-Wen' 'Zhang, Ru-Fen' _publ_section_title ; [6-(Furan-2-ylideneamino)-1,3-benzothiazole-2-thiolato-\kS^2^]triphenyltin(IV) ethanol hemisolvate ; _journal_coeditor_code KP2059 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3279 _journal_page_last m3280 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.117 _cell_angle_beta 76.261 _cell_angle_gamma 75.145 _cell_length_a 9.6847 _cell_length_b 13.2037 _cell_length_c 13.3230 _exptl_crystal_F_000 638.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file kp2059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060301g in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.48 _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 18135.94 15879.41 216.45 o 2 0 0 1448.24 1171.89 36.01 o 3 0 0 4551.25 5257.58 104.23 o 4 0 0 637.33 595.88 21.34 o 5 0 0 409.17 356.11 19.88 o 6 0 0 328.20 353.04 25.06 o 7 0 0 905.05 887.62 34.72 o 8 0 0 114.13 83.88 31.43 o 9 0 0 36.91 -21.93 21.93 o 10 0 0 9.37 6.84 31.16 o -10 1 0 158.46 105.39 40.72 o -9 1 0 24.47 26.57 26.15 o -8 1 0 21.48 3.92 22.65 o -7 1 0 623.60 686.24 48.30 o -6 1 0 2155.39 1956.80 49.22 o -5 1 0 387.93 413.62 28.68 o -4 1 0 2363.19 2428.51 47.22 o -3 1 0 4788.52 5030.44 67.63 o -2 1 0 2254.36 3117.81 44.92 o -1 1 0 4273.73 6308.04 66.63 o 1 1 0 4781.47 4113.06 72.13 o 2 1 0 14305.89 15565.37 155.82 o 3 1 0 934.68 1080.38 28.25 o 4 1 0 1347.16 1576.29 56.79 o 5 1 0 7320.49 7418.57 94.52 o 6 1 0 2755.99 2706.34 53.35 o 7 1 0 78.46 99.96 31.48 o 8 1 0 318.14 312.93 48.86 o 9 1 0 483.72 498.82 62.17 o 10 1 0 48.21 71.25 34.92 o 11 1 0 7.78 -6.11 32.42 o -10 2 0 35.54 -8.40 24.48 o -9 2 0 189.02 125.49 36.54 o -8 2 0 94.70 78.09 32.16 o -7 2 0 129.91 134.23 34.04 o -6 2 0 288.47 296.22 26.34 o -5 2 0 4113.97 3968.39 71.12 o -4 2 0 1095.73 988.68 31.55 o -3 2 0 1461.37 1672.39 36.86 o -2 2 0 2994.37 2705.44 37.79 o -1 2 0 4697.12 5709.36 55.90 o 0 2 0 816.95 661.60 12.54 o 1 2 0 4.80 -3.30 3.30 o 2 2 0 4280.61 3979.23 55.56 o 3 2 0 3317.34 3507.41 57.11 o 4 2 0 739.97 723.69 27.12 o 5 2 0 326.10 337.33 25.85 o 6 2 0 1561.98 1434.32 35.07 o 7 2 0 1992.54 1869.35 83.40 o 8 2 0 368.45 300.72 49.80 o 9 2 0 193.76 176.54 45.83 o 10 2 0 296.57 257.08 51.94 o 11 2 0 41.64 24.38 37.53 o -10 3 0 47.69 6.26 28.66 o -9 3 0 0.73 -12.16 28.24 o -8 3 0 578.72 578.97 35.32 o -7 3 0 503.77 524.74 38.18 o -6 3 0 481.04 507.14 31.59 o -5 3 0 311.90 273.61 30.54 o -4 3 0 1863.44 1788.68 33.17 o -3 3 0 6176.17 6480.31 67.89 o -2 3 0 120.79 135.41 10.22 o -1 3 0 10331.82 11389.03 96.92 o 0 3 0 4972.78 4877.04 49.73 o 1 3 0 620.12 768.78 17.65 o 2 3 0 62.94 57.44 7.31 o 3 3 0 2444.23 2531.00 48.62 o 4 3 0 3844.93 3521.78 65.01 o 5 3 0 381.31 363.03 25.38 o 6 3 0 111.65 128.06 21.48 o 7 3 0 37.21 34.50 24.38 o 8 3 0 428.71 600.33 64.88 o 9 3 0 803.36 902.37 69.94 o 10 3 0 64.61 10.86 29.65 o 11 3 0 52.67 33.30 33.88 o -10 4 0 71.40 18.69 32.31 o -9 4 0 75.36 65.51 34.14 o -8 4 0 51.92 2.32 18.33 o -7 4 0 672.50 622.81 36.80 o -6 4 0 356.06 395.04 32.26 o -5 4 0 66.98 83.61 18.43 o -4 4 0 1115.30 1169.73 33.70 o -3 4 0 177.31 226.79 15.90 o -2 4 0 3099.87 3218.77 42.43 o -1 4 0 4973.96 5332.12 57.38 o 0 4 0 3635.76 3474.26 42.76 o 1 4 0 4159.83 4074.40 47.78 o 2 4 0 4539.58 4477.98 51.44 o 3 4 0 1289.72 1233.01 28.18 o 4 4 0 350.10 372.59 18.69 o 5 4 0 4984.50 4861.95 87.54 o 6 4 0 1133.27 1057.22 42.09 o 7 4 0 25.42 53.20 18.93 o 8 4 0 109.51 82.21 33.04 o 9 4 0 182.71 250.51 49.07 o 10 4 0 254.65 276.60 54.03 o 11 4 0 54.14 80.86 40.72 o -9 5 0 51.71 39.15 31.68 o -8 5 0 565.50 666.79 47.64 o -7 5 0 169.02 150.55 26.07 o -6 5 0 578.78 605.20 35.72 o -5 5 0 1256.68 1220.03 45.03 o -4 5 0 720.95 800.99 34.11 o -3 5 0 1221.35 1207.15 27.49 o -2 5 0 1843.60 1687.75 31.34 o -1 5 0 5026.76 5293.88 60.83 o 0 5 0 642.52 620.02 18.89 o 1 5 0 15.07 20.63 8.28 o 2 5 0 1348.94 1437.95 28.51 o 3 5 0 1006.25 1021.27 24.50 o 4 5 0 4858.47 5174.79 70.84 o 5 5 0 144.26 136.24 16.88 o 6 5 0 1411.83 1360.51 49.60 o 7 5 0 926.06 978.70 45.17 o 8 5 0 2.85 2.30 23.91 o 9 5 0 1.55 0.37 26.10 o 10 5 0 58.07 32.10 31.37 o 11 5 0 125.99 108.52 43.80 o -9 6 0 10.17 11.85 33.83 o -8 6 0 21.02 14.22 25.68 o -7 6 0 311.74 405.13 38.34 o -6 6 0 558.93 576.49 35.68 o -5 6 0 28.51 4.70 15.71 o -4 6 0 348.38 477.31 71.74 o -3 6 0 626.10 602.16 21.30 o -2 6 0 904.55 865.93 24.13 o -1 6 0 175.93 172.43 15.34 o 0 6 0 1413.85 1343.72 29.66 o 1 6 0 4336.65 4416.74 67.45 o 2 6 0 43.10 36.97 13.09 o 3 6 0 0.07 -6.14 8.44 o 4 6 0 417.77 423.68 30.38 o 5 6 0 1642.32 1725.57 50.58 o 6 6 0 1584.66 1544.54 43.85 o 7 6 0 198.30 232.68 25.53 o 8 6 0 555.56 607.95 69.90 o 9 6 0 232.19 188.30 34.36 o 10 6 0 27.27 29.79 25.85 o -8 7 0 31.71 -10.44 33.51 o -7 7 0 0.16 -25.89 29.81 o -6 7 0 246.00 242.15 31.06 o -5 7 0 604.04 630.49 36.38 o -4 7 0 438.74 493.25 84.08 o -3 7 0 67.81 59.49 18.40 o -2 7 0 1621.27 1561.71 34.48 o -1 7 0 3280.66 3243.40 50.96 o 0 7 0 343.15 337.15 20.40 o 1 7 0 2853.38 2796.20 47.46 o 2 7 0 2460.73 2478.80 44.70 o 3 7 0 1124.59 1093.27 30.45 o 4 7 0 44.68 63.71 17.83 o 5 7 0 217.61 271.29 67.65 o 6 7 0 639.44 614.92 29.85 o 7 7 0 114.07 125.48 21.27 o 8 7 0 25.50 -15.29 19.33 o 9 7 0 13.39 -0.19 22.40 o 10 7 0 95.49 57.56 29.47 o -8 8 0 144.23 111.24 50.06 o -7 8 0 79.62 48.02 36.75 o -6 8 0 0.86 -16.70 27.93 o -5 8 0 34.10 17.70 29.08 o -4 8 0 16.66 12.94 22.92 o -3 8 0 7.74 -9.45 15.82 o -2 8 0 48.06 13.14 16.93 o -1 8 0 122.73 142.28 17.14 o 0 8 0 943.40 995.89 30.18 o 1 8 0 1789.21 1819.97 40.52 o 2 8 0 91.83 104.87 16.17 o 3 8 0 1608.03 1534.56 37.78 o 4 8 0 1584.09 1653.72 39.71 o 5 8 0 608.41 620.68 36.48 o 6 8 0 103.54 76.60 23.96 o 7 8 0 231.89 244.71 26.23 o 8 8 0 241.63 309.80 30.69 o 9 8 0 26.17 -5.55 23.20 o 10 8 0 56.00 61.94 28.39 o -7 9 0 70.88 85.19 44.58 o -6 9 0 198.88 220.18 53.76 o -5 9 0 9.10 -20.36 31.74 o -4 9 0 508.70 584.98 65.50 o -3 9 0 990.55 832.89 85.78 o -2 9 0 873.11 871.24 41.17 o -1 9 0 15.04 24.49 18.82 o 0 9 0 60.20 58.55 15.62 o 1 9 0 88.92 88.89 20.89 o 2 9 0 440.02 474.08 33.77 o 3 9 0 75.35 102.16 27.50 o 4 9 0 371.15 396.20 35.74 o 5 9 0 557.22 597.96 37.69 o 6 9 0 77.43 66.52 23.23 o 7 9 0 24.64 14.26 18.99 o 8 9 0 82.18 25.75 21.17 o 9 9 0 165.75 168.29 33.65 o -6 10 0 0.10 -30.01 30.01 o -5 10 0 68.09 56.17 39.15 o -4 10 0 353.13 426.05 60.71 o -3 10 0 41.92 3.03 34.14 o -2 10 0 687.22 690.31 60.39 o -1 10 0 642.65 643.25 44.49 o 0 10 0 0.51 7.53 14.38 o 1 10 0 27.28 31.94 16.40 o 2 10 0 391.59 460.98 30.05 o 3 10 0 515.08 554.02 28.43 o 4 10 0 101.65 105.57 24.55 o 5 10 0 45.68 36.60 29.55 o 6 10 0 141.56 141.35 28.88 o 7 10 0 217.33 236.22 33.75 o 8 10 0 75.86 44.37 25.76 o 9 10 0 10.09 -18.81 19.71 o -5 11 0 7.47 -32.83 35.44 o -4 11 0 5.34 -24.33 35.60 o -3 11 0 241.90 266.22 53.14 o -2 11 0 411.24 429.08 61.54 o -1 11 0 9.26 5.79 32.21 o 0 11 0 154.70 150.02 41.97 o 1 11 0 268.64 313.47 27.26 o 2 11 0 14.52 11.70 15.44 o 3 11 0 128.56 135.61 21.79 o 4 11 0 558.71 659.83 40.22 o 5 11 0 112.52 96.91 24.81 o 6 11 0 8.17 -3.24 18.58 o 7 11 0 129.53 90.48 49.95 o 8 11 0 105.74 62.35 26.90 o -4 12 0 26.22 0.78 35.23 o -3 12 0 105.02 36.90 40.72 o -2 12 0 228.48 197.10 54.65 o -1 12 0 19.46 -23.86 30.07 o 0 12 0 2.31 13.26 30.90 o 1 12 0 74.99 73.03 37.32 o 2 12 0 185.07 210.37 75.82 o 3 12 0 183.28 168.03 28.85 o 4 12 0 11.95 16.17 22.42 o 5 12 0 132.57 83.21 35.94 o 6 12 0 61.24 83.92 27.00 o 7 12 0 4.48 0.02 21.28 o -3 13 0 16.90 -12.94 40.14 o -2 13 0 6.50 -17.28 33.46 o -1 13 0 104.75 119.85 46.51 o 0 13 0 89.03 45.99 39.36 o 1 13 0 1.17 -0.21 34.61 o 2 13 0 38.13 -20.36 30.96 o 3 13 0 65.98 96.15 35.60 o 4 13 0 100.52 100.90 43.43 o 5 13 0 12.34 4.44 29.60 o 6 13 0 68.27 45.06 42.07 o -1 14 0 0.02 -31.69 31.69 o 0 14 0 61.26 -9.60 36.64 o 1 14 0 76.41 38.84 40.98 o 4 14 0 30.55 26.47 34.24 o 5 14 0 9.08 34.92 36.38 o -1 -14 1 13.53 -35.60 35.60 o -6 -13 1 7.93 0.10 32.21 o -5 -13 1 60.42 69.22 43.64 o -4 -13 1 153.71 286.68 51.78 o -3 -13 1 63.71 57.37 31.58 o -1 -13 1 81.07 113.27 40.51 o 0 -13 1 26.91 7.52 35.55 o 1 -13 1 7.27 -15.81 35.86 o 2 -13 1 50.55 60.55 40.25 o -7 -12 1 125.49 155.11 32.82 o -6 -12 1 17.84 -7.52 21.75 o -5 -12 1 28.47 15.61 28.03 o -4 -12 1 2.88 -18.69 22.24 o -3 -12 1 96.94 83.62 33.83 o -2 -12 1 132.53 166.00 41.37 o -1 -12 1 5.28 -28.87 28.87 o 0 -12 1 107.24 48.34 35.70 o 1 -12 1 56.07 42.13 41.76 o 2 -12 1 18.69 7.88 35.34 o 3 -12 1 0.57 -36.64 36.64 o 4 -12 1 32.28 40.25 41.19 o -8 -11 1 27.67 13.70 23.21 o -7 -11 1 10.99 6.20 21.81 o -6 -11 1 296.36 285.07 38.11 o -5 -11 1 160.66 167.95 29.80 o -4 -11 1 1.76 -8.33 17.47 o -3 -11 1 172.48 167.14 38.58 o -2 -11 1 145.51 135.96 48.54 o -1 -11 1 119.15 117.08 25.04 o 0 -11 1 6.41 -28.14 28.71 o 1 -11 1 18.92 7.67 34.66 o 2 -11 1 164.36 130.08 41.03 o 3 -11 1 49.45 43.74 40.98 o 4 -11 1 0.28 -30.59 30.59 o 5 -11 1 1.88 -1.72 36.70 o -9 -10 1 12.23 35.13 24.50 o -8 -10 1 77.70 94.44 26.64 o -7 -10 1 216.39 204.28 47.11 o -6 -10 1 21.69 -8.29 17.22 o -5 -10 1 395.36 436.33 40.24 o -4 -10 1 1145.52 1185.24 59.81 o -3 -10 1 243.24 290.68 30.05 o -2 -10 1 26.96 21.48 15.51 o -1 -10 1 332.79 396.35 58.83 o 0 -10 1 402.35 480.68 34.67 o 1 -10 1 98.31 45.83 34.35 o 2 -10 1 50.23 22.45 30.17 o 3 -10 1 236.51 278.59 52.30 o 4 -10 1 0.46 -16.28 29.29 o 5 -10 1 0.10 -26.31 30.33 o 6 -10 1 0.38 -28.55 28.55 o -9 -9 1 14.95 -11.60 17.81 o -8 -9 1 106.78 55.46 25.34 o -7 -9 1 11.77 0.11 17.37 o -6 -9 1 44.88 17.37 32.00 o -5 -9 1 291.54 317.44 34.65 o -4 -9 1 0.52 -13.75 16.16 o -3 -9 1 1141.04 1154.58 35.64 o -2 -9 1 696.67 623.59 30.30 o -1 -9 1 36.49 22.56 15.59 o 0 -9 1 29.50 13.50 21.44 o 1 -9 1 584.46 627.77 34.28 o 2 -9 1 2182.17 2109.18 93.01 o 3 -9 1 24.46 8.72 29.34 o 4 -9 1 388.32 409.66 58.88 o 5 -9 1 180.04 137.49 43.22 o 6 -9 1 13.01 -2.56 30.48 o 7 -9 1 0.80 -13.00 35.97 o -10 -8 1 91.40 80.38 30.63 o -9 -8 1 544.87 642.53 44.31 o -8 -8 1 137.55 80.74 20.96 o -7 -8 1 38.10 24.41 15.31 o -6 -8 1 359.30 412.80 38.50 o -5 -8 1 254.48 238.77 31.00 o -4 -8 1 44.20 11.71 27.93 o -3 -8 1 54.12 44.19 18.51 o -2 -8 1 618.84 610.13 38.63 o -1 -8 1 658.77 642.41 25.62 o 0 -8 1 3.93 -1.11 16.09 o 1 -8 1 92.82 130.48 17.57 o 2 -8 1 808.92 784.46 28.21 o 3 -8 1 1198.50 1197.83 71.14 o 4 -8 1 337.29 274.41 47.97 o 5 -8 1 10.21 -25.42 25.42 o 6 -8 1 112.83 158.48 43.90 o 7 -8 1 129.91 124.97 45.83 o -10 -7 1 72.51 64.44 42.13 o -9 -7 1 0.73 -2.48 17.26 o -8 -7 1 266.07 320.50 30.55 o -7 -7 1 388.95 412.28 31.55 o -6 -7 1 95.24 105.11 19.94 o -5 -7 1 521.34 537.15 27.80 o -4 -7 1 1539.23 1542.12 50.09 o -3 -7 1 1251.12 1277.77 38.90 o -2 -7 1 63.14 73.41 13.55 o -1 -7 1 1790.60 1565.38 49.64 o 0 -7 1 1291.94 1407.18 40.67 o 1 -7 1 507.55 509.96 22.78 o 2 -7 1 229.65 246.80 24.94 o 3 -7 1 5.75 6.48 15.19 o 4 -7 1 980.11 980.54 51.75 o 5 -7 1 311.81 401.99 56.53 o 6 -7 1 24.82 22.13 30.59 o 7 -7 1 81.78 66.03 37.53 o 8 -7 1 75.87 126.17 44.58 o -10 -6 1 148.96 219.99 40.95 o -9 -6 1 88.99 107.32 22.95 o -8 -6 1 18.43 4.85 14.31 o -7 -6 1 15.45 -3.44 13.35 o -6 -6 1 1101.94 1160.26 38.66 o -5 -6 1 375.28 415.60 27.55 o -4 -6 1 26.76 19.87 10.79 o -3 -6 1 725.99 763.67 23.43 o -2 -6 1 2218.54 2142.24 52.94 o -1 -6 1 1314.85 1360.42 30.82 o 0 -6 1 2889.58 3113.20 47.79 o 1 -6 1 7879.20 8179.42 93.45 o 2 -6 1 1108.45 1102.37 28.52 o 3 -6 1 0.82 -6.45 9.22 o 4 -6 1 6.30 -17.67 17.67 o 5 -6 1 72.32 59.46 19.63 o 6 -6 1 296.15 336.76 33.18 o 7 -6 1 9.14 22.92 33.15 o 8 -6 1 18.04 14.88 29.49 o 9 -6 1 29.75 11.85 34.56 o -10 -5 1 34.88 43.85 37.38 o -9 -5 1 238.30 249.78 51.99 o -8 -5 1 168.04 146.83 28.78 o -7 -5 1 24.17 15.96 18.13 o -6 -5 1 967.40 975.01 64.35 o -5 -5 1 3032.93 3108.63 180.38 o -4 -5 1 1034.84 1067.64 37.07 o -3 -5 1 4.56 -2.44 7.35 o -2 -5 1 1.48 -0.29 7.49 o -1 -5 1 2945.77 2945.93 42.63 o 0 -5 1 6553.24 6920.50 112.43 o 1 -5 1 296.28 283.04 16.34 o 2 -5 1 485.73 456.28 23.60 o 3 -5 1 2460.18 2486.45 41.94 o 4 -5 1 51.50 46.76 11.68 o 5 -5 1 589.10 536.20 41.10 o 6 -5 1 927.96 952.69 42.03 o 7 -5 1 715.29 718.32 70.72 o 8 -5 1 40.81 3.07 19.07 o 9 -5 1 2.60 -14.41 29.44 o -10 -4 1 82.72 31.11 32.36 o -9 -4 1 21.80 6.58 24.38 o -8 -4 1 131.42 123.12 24.92 o -7 -4 1 746.74 737.58 40.37 o -6 -4 1 1330.77 1203.60 45.64 o -5 -4 1 150.29 150.70 21.33 o -4 -4 1 4661.66 4402.95 93.09 o -3 -4 1 1678.43 1568.37 24.14 o -2 -4 1 343.28 353.56 12.14 o -1 -4 1 27.79 40.09 8.26 o 0 -4 1 2801.12 2770.02 37.90 o 1 -4 1 5766.18 5611.41 60.72 o 2 -4 1 513.03 579.47 26.00 o 3 -4 1 329.54 343.06 17.53 o 4 -4 1 2310.44 2220.06 39.76 o 5 -4 1 1089.87 1067.22 29.30 o 6 -4 1 771.94 647.44 34.54 o 7 -4 1 32.01 4.78 17.55 o 8 -4 1 843.70 835.97 43.62 o 9 -4 1 120.92 81.62 25.20 o -10 -3 1 128.84 125.12 43.85 o -9 -3 1 212.93 213.08 45.99 o -8 -3 1 8.59 -2.56 24.59 o -7 -3 1 144.58 152.34 41.26 o -6 -3 1 1402.64 1278.11 45.54 o -5 -3 1 3379.26 3397.22 70.24 o -4 -3 1 1057.84 949.67 42.30 o -3 -3 1 1388.39 1414.31 36.68 o -2 -3 1 5157.47 5155.81 74.38 o -1 -3 1 43.33 64.85 8.39 o 0 -3 1 1239.58 1298.90 22.77 o 1 -3 1 809.42 821.75 18.36 o 2 -3 1 2975.11 2779.72 41.64 o 3 -3 1 888.54 884.55 22.13 o 4 -3 1 267.21 272.52 15.95 o 5 -3 1 598.22 548.76 21.08 o 6 -3 1 465.76 430.09 27.66 o 7 -3 1 330.16 331.35 31.15 o 8 -3 1 112.62 122.01 23.55 o 9 -3 1 292.40 285.53 50.06 o 10 -3 1 250.28 225.97 47.87 o -10 -2 1 3.27 -29.44 30.54 o -9 -2 1 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