#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231894.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_2231894_Fobs loop_ _publ_author_name 'Basu Baul, Tushar S.' 'Paul, Anup' 'Tiekink, Edward R. T.' _publ_section_title ; Bis{2-[(E)-(5-tert-butyl-2-hydroxyphenyl)diazenyl]benzoato}dimethyltin(IV) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1383 _journal_page_last m1384 _journal_volume 67 _journal_year 2011 _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 93.502 _cell_angle_gamma 90.000 _cell_length_a 9.6298 _cell_length_b 31.8788 _cell_length_c 11.0963 _exptl_crystal_F_000 1527.76 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6399Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Tiekink_003_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.51 _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 36224.41 38873.32 290.72 o 2 0 0 10561.10 10566.99 71.68 o 3 0 0 164.37 176.62 12.35 o 4 0 0 16340.38 16409.70 168.26 o 5 0 0 17651.96 17322.10 155.79 o 6 0 0 11269.01 11178.90 123.25 o 7 0 0 11009.08 10766.61 333.50 o 8 0 0 214.77 311.22 57.52 o 9 0 0 7704.14 7609.71 158.75 o 10 0 0 1677.79 1648.57 123.54 o 11 0 0 8513.07 8608.11 188.85 o 12 0 0 295.62 322.61 82.91 o 1 1 0 487.96 584.43 9.57 o 2 1 0 80.84 111.25 8.92 o 3 1 0 668.74 664.46 22.55 o 4 1 0 3323.62 3509.51 28.98 o 5 1 0 970.91 1025.51 23.20 o 6 1 0 895.18 1004.44 28.23 o 7 1 0 154.76 157.59 31.96 o 8 1 0 624.27 711.16 47.31 o 9 1 0 988.64 1092.74 53.81 o 10 1 0 152.23 133.63 42.71 o 11 1 0 55.18 33.37 44.24 o 12 1 0 231.15 216.31 55.05 o 1 2 0 767.02 750.88 16.07 o 2 2 0 49936.67 51725.76 290.67 o 3 2 0 10395.55 10510.35 50.71 o 4 2 0 9774.06 9820.92 55.53 o 5 2 0 19717.23 19727.95 95.38 o 6 2 0 5351.09 5235.01 54.43 o 7 2 0 3089.85 2951.01 93.50 o 8 2 0 276.96 248.42 39.40 o 9 2 0 10799.64 10768.27 131.95 o 10 2 0 301.19 301.93 45.97 o 11 2 0 1852.58 1880.45 75.22 o 12 2 0 426.30 376.06 76.41 o 1 3 0 3434.57 3803.65 30.34 o 2 3 0 12868.80 13648.03 74.25 o 3 3 0 12573.83 13178.71 71.89 o 4 3 0 1028.21 975.02 16.69 o 5 3 0 6806.15 6659.45 56.90 o 6 3 0 66.65 55.24 12.41 o 7 3 0 37.92 28.47 26.22 o 8 3 0 827.89 885.10 89.07 o 9 3 0 426.69 529.06 55.25 o 10 3 0 512.43 455.41 74.28 o 11 3 0 15.00 18.87 43.60 o 12 3 0 76.46 69.29 52.40 o 1 4 0 3478.86 3534.92 40.21 o 2 4 0 28460.30 29184.79 130.65 o 3 4 0 6989.41 6851.70 48.30 o 4 4 0 10226.22 9837.64 85.67 o 5 4 0 9988.74 9999.36 61.21 o 6 4 0 6691.63 6659.77 57.60 o 7 4 0 9914.82 9500.55 116.73 o 8 4 0 6.43 -19.89 43.97 o 9 4 0 2928.24 2874.84 91.55 o 10 4 0 13.49 -60.99 51.11 o 11 4 0 1421.74 1608.84 86.74 o 12 4 0 329.00 444.54 69.61 o 1 5 0 10074.11 10487.98 116.13 o 2 5 0 1573.02 1661.94 55.94 o 3 5 0 1.54 14.63 12.18 o 4 5 0 284.75 293.64 16.52 o 5 5 0 645.80 654.25 18.18 o 6 5 0 42.51 14.81 28.86 o 7 5 0 130.05 134.00 32.94 o 8 5 0 1.96 -22.24 42.61 o 9 5 0 0.66 41.04 44.53 o 10 5 0 3.29 -1.48 51.07 o 11 5 0 166.29 103.67 55.43 o 12 5 0 140.79 60.85 64.07 o 0 6 0 88855.29 92657.81 1135.58 o 1 6 0 1053.40 1109.15 37.55 o 2 6 0 31604.09 31989.54 167.81 o 3 6 0 5192.05 5225.95 46.82 o 4 6 0 11273.25 11174.08 77.31 o 5 6 0 10977.30 11032.54 80.63 o 6 6 0 7849.50 7778.59 82.95 o 7 6 0 10150.31 9857.93 110.73 o 8 6 0 203.59 175.20 42.46 o 9 6 0 10622.37 10330.00 209.95 o 10 6 0 20.59 -8.79 50.90 o 11 6 0 1896.01 1929.57 93.76 o 12 6 0 603.30 593.55 77.90 o 1 7 0 3447.72 3818.40 83.12 o 2 7 0 6547.24 6807.87 60.47 o 3 7 0 165.53 147.86 15.76 o 4 7 0 320.61 415.67 21.25 o 5 7 0 3821.02 3692.29 47.56 o 6 7 0 763.54 935.19 35.56 o 7 7 0 21.51 44.54 49.52 o 8 7 0 106.04 138.50 44.61 o 9 7 0 8.49 28.13 44.59 o 10 7 0 3.02 -63.41 48.52 o 11 7 0 664.95 599.35 69.07 o 12 7 0 161.18 156.16 83.15 o 0 8 0 59710.40 60075.55 773.27 o 1 8 0 21742.83 22701.85 256.05 o 2 8 0 2411.73 2239.13 43.78 o 3 8 0 1973.58 1796.60 34.58 o 4 8 0 5847.77 5708.56 55.51 o 5 8 0 12751.64 12622.77 91.18 o 6 8 0 1616.44 1600.77 41.30 o 7 8 0 6558.50 6644.29 105.58 o 8 8 0 325.06 319.61 45.96 o 9 8 0 6688.91 6487.36 149.75 o 10 8 0 98.70 40.54 52.55 o 11 8 0 2170.54 2117.27 97.09 o 12 8 0 217.02 402.32 92.01 o 1 9 0 11566.43 11414.99 119.12 o 2 9 0 1457.55 1544.02 32.74 o 3 9 0 520.84 621.87 24.95 o 4 9 0 17.25 9.58 20.33 o 5 9 0 5627.26 5809.30 61.09 o 6 9 0 2377.52 2403.97 46.71 o 7 9 0 1618.27 1616.05 66.02 o 8 9 0 642.69 632.51 52.65 o 9 9 0 113.68 104.16 53.77 o 10 9 0 1198.73 1254.61 77.89 o 11 9 0 23.43 -46.51 115.17 o 12 9 0 582.10 675.95 140.83 o 0 10 0 334.37 265.01 55.05 o 1 10 0 1475.04 1388.15 56.21 o 2 10 0 9618.46 9468.14 83.45 o 3 10 0 710.45 712.98 25.55 o 4 10 0 5849.50 5653.42 62.56 o 5 10 0 8846.10 8680.15 82.83 o 6 10 0 3131.57 3163.22 53.05 o 7 10 0 3269.72 3165.21 67.77 o 8 10 0 489.87 464.69 48.76 o 9 10 0 2353.31 2257.89 80.00 o 10 10 0 1249.66 1138.19 77.25 o 11 10 0 2351.08 2335.85 103.50 o 12 10 0 43.63 43.24 79.60 o 1 11 0 11603.27 11203.65 110.69 o 2 11 0 709.95 783.46 31.78 o 3 11 0 10138.81 10262.82 81.32 o 4 11 0 2449.61 2263.76 44.21 o 5 11 0 6656.52 6796.87 74.70 o 6 11 0 2593.55 2519.12 54.46 o 7 11 0 1114.58 1160.47 49.36 o 8 11 0 1688.70 1662.94 70.58 o 9 11 0 407.32 443.31 52.07 o 10 11 0 966.75 1029.52 82.13 o 11 11 0 127.64 211.52 62.82 o 12 11 0 271.64 290.78 89.50 o 0 12 0 5220.86 4807.32 144.67 o 1 12 0 1409.54 1474.15 42.74 o 2 12 0 14197.76 13988.83 190.15 o 3 12 0 4350.58 4347.51 56.42 o 4 12 0 6659.25 6083.58 66.99 o 5 12 0 7076.52 6888.26 76.78 o 6 12 0 819.35 893.58 39.54 o 7 12 0 3470.04 3403.52 74.03 o 8 12 0 577.57 582.31 52.29 o 9 12 0 7017.12 7011.84 123.71 o 10 12 0 115.19 49.41 54.84 o 11 12 0 4108.34 4565.77 252.47 o 1 13 0 113.49 88.67 25.43 o 2 13 0 82.39 69.06 23.39 o 3 13 0 8.73 9.51 20.97 o 4 13 0 3533.69 3488.26 53.71 o 5 13 0 4078.40 4429.80 64.62 o 6 13 0 9159.25 8974.58 99.53 o 7 13 0 2095.16 2090.83 64.50 o 8 13 0 191.68 216.48 46.40 o 9 13 0 129.22 143.53 47.94 o 10 13 0 483.96 508.79 116.42 o 11 13 0 148.40 69.92 64.57 o 0 14 0 10818.90 10617.08 236.85 o 1 14 0 1919.39 2276.77 49.94 o 2 14 0 3363.61 2925.88 68.93 o 3 14 0 12841.79 13762.17 107.62 o 4 14 0 3777.43 3676.77 56.65 o 5 14 0 9016.24 8777.62 98.88 o 6 14 0 6766.44 6657.60 83.50 o 7 14 0 595.65 644.32 47.21 o 8 14 0 135.31 216.01 45.48 o 9 14 0 3827.30 3710.13 99.29 o 10 14 0 7.90 -46.04 47.24 o 11 14 0 557.65 674.94 114.73 o 1 15 0 8579.58 8873.55 100.69 o 2 15 0 2646.98 2359.00 91.24 o 3 15 0 4182.88 3905.54 50.00 o 4 15 0 2089.20 2051.48 47.46 o 5 15 0 6516.33 6347.76 78.07 o 6 15 0 5142.56 5116.59 101.34 o 7 15 0 1968.94 2031.79 65.33 o 8 15 0 495.56 493.73 52.19 o 9 15 0 218.97 181.25 51.06 o 10 15 0 2714.27 2914.05 96.30 o 11 15 0 65.31 106.06 65.93 o 0 16 0 13497.30 13666.63 289.34 o 1 16 0 1709.14 2048.94 97.64 o 2 16 0 3172.74 2828.44 73.90 o 3 16 0 11929.96 12266.03 112.72 o 4 16 0 9165.35 9246.11 86.57 o 5 16 0 1852.01 1795.35 52.38 o 6 16 0 1413.90 1422.19 50.44 o 7 16 0 6866.92 6626.95 98.99 o 8 16 0 925.99 976.21 51.65 o 9 16 0 2704.52 2842.34 92.61 o 10 16 0 32.97 81.96 52.73 o 11 16 0 616.12 647.65 151.75 o 1 17 0 13350.17 13396.79 137.57 o 2 17 0 380.78 520.05 60.59 o 3 17 0 12298.65 12485.95 131.94 o 4 17 0 2568.05 2370.07 56.41 o 5 17 0 1511.26 1454.04 55.19 o 6 17 0 1395.05 1424.60 56.78 o 7 17 0 87.10 65.91 38.49 o 8 17 0 6591.32 6643.80 116.19 o 9 17 0 169.28 180.18 58.58 o 10 17 0 2991.79 3015.24 99.13 o 11 17 0 50.24 116.15 92.42 o 0 18 0 6369.09 5784.15 194.60 o 1 18 0 1060.93 1424.38 110.10 o 2 18 0 28969.91 27275.01 340.36 o 3 18 0 469.06 492.75 41.46 o 4 18 0 9280.44 9604.98 110.27 o 5 18 0 2575.96 2494.79 65.69 o 6 18 0 2074.95 1973.26 67.44 o 7 18 0 1092.31 1092.15 55.57 o 8 18 0 99.04 75.83 57.71 o 9 18 0 5331.32 5246.54 115.16 o 10 18 0 21.82 -42.92 51.04 o 11 18 0 2060.82 2050.64 103.87 o 1 19 0 6219.79 6071.55 89.09 o 3 19 0 972.10 913.06 48.45 o 4 19 0 3467.53 3392.58 72.20 o 5 19 0 3055.28 2984.22 124.54 o 6 19 0 4464.80 4312.74 81.58 o 7 19 0 1343.10 1413.70 59.05 o 8 19 0 2301.20 2472.94 74.20 o 9 19 0 17.91 22.77 50.31 o 10 19 0 183.36 55.85 65.09 o 11 19 0 41.17 185.96 84.64 o 0 20 0 8795.30 8660.87 250.93 o 1 20 0 283.20 354.82 46.82 o 2 20 0 6411.78 5834.86 177.31 o 3 20 0 3994.85 3994.13 82.59 o 4 20 0 5836.59 5659.31 136.67 o 5 20 0 179.78 162.42 42.39 o 6 20 0 2320.32 2362.24 81.02 o 7 20 0 788.48 773.08 58.53 o 8 20 0 285.80 282.05 60.43 o 9 20 0 2796.79 2610.59 111.35 o 10 20 0 73.27 87.31 98.62 o 1 21 0 5609.89 5399.35 151.39 o 2 21 0 1813.36 1840.91 120.98 o 3 21 0 9380.69 9004.54 134.87 o 4 21 0 3656.29 3730.17 79.38 o 5 21 0 3120.66 3086.20 78.27 o 6 21 0 2496.54 2556.27 82.91 o 7 21 0 481.34 565.41 54.92 o 8 21 0 4341.61 3984.73 102.37 o 9 21 0 341.62 244.31 69.99 o 10 21 0 821.05 929.73 185.34 o 0 22 0 3135.13 3350.40 181.79 o 1 22 0 218.70 294.18 72.00 o 2 22 0 2982.78 2730.36 126.26 o 3 22 0 4548.64 4511.96 111.95 o 4 22 0 1248.52 1392.24 59.61 o 5 22 0 1406.73 1434.80 60.70 o 6 22 0 1680.87 1685.39 64.48 o 7 22 0 716.60 707.91 66.15 o 8 22 0 339.59 380.07 78.12 o 9 22 0 2167.19 2150.71 109.20 o 10 22 0 46.34 15.61 98.01 o 1 23 0 6267.44 6120.87 168.26 o 2 23 0 1851.40 2062.85 119.90 o 3 23 0 9411.34 8807.13 157.89 o 4 23 0 5235.76 5314.63 93.58 o 5 23 0 463.48 484.23 48.75 o 6 23 0 495.01 617.99 49.50 o 7 23 0 1699.50 1677.11 67.78 o 8 23 0 3580.10 3737.88 142.29 o 9 23 0 0.49 -89.52 59.68 o 10 23 0 1422.86 1645.07 151.71 o 0 24 0 3204.36 3073.87 194.60 o 1 24 0 250.76 449.57 113.94 o 2 24 0 3961.47 3951.28 149.36 o 3 24 0 359.43 351.83 67.62 o 4 24 0 2224.44 2232.01 71.32 o 5 24 0 887.90 928.51 53.23 o 6 24 0 332.96 412.06 47.94 o 7 24 0 945.14 1058.95 87.03 o 8 24 0 624.22 662.98 78.26 o 9 24 0 524.65 544.86 105.54 o 10 24 0 115.62 6.40 142.11 o 1 25 0 6550.82 6198.83 179.31 o 2 25 0 2338.26 2534.15 137.07 o 3 25 0 4170.94 4066.45 117.74 o 4 25 0 375.75 359.37 56.01 o 5 25 0 818.09 862.73 64.25 o 6 25 0 781.79 953.71 67.88 o 7 25 0 164.16 101.46 80.57 o 8 25 0 1459.36 1682.25 96.98 o 9 25 0 9.70 107.52 70.43 o 0 26 0 1302.00 1474.84 160.03 o 1 26 0 1038.76 1350.43 128.66 o 2 26 0 10.67 13.24 80.89 o 3 26 0 52.95 67.11 60.92 o 4 26 0 376.42 402.69 66.91 o 5 26 0 1919.42 1939.77 82.91 o 6 26 0 1424.00 1425.52 85.38 o 7 26 0 712.92 826.50 128.06 o 8 26 0 29.66 -25.71 113.74 o 9 26 0 237.09 256.39 75.35 o 1 27 0 12257.01 11682.06 249.61 o 2 27 0 76.79 183.37 83.93 o 3 27 0 4174.05 4104.22 117.83 o 4 27 0 3470.42 3142.33 126.60 o 5 27 0 857.11 901.31 80.03 o 6 27 0 2188.17 2282.91 105.78 o 7 27 0 260.19 281.25 86.21 o 8 27 0 2223.94 2412.96 140.44 o 9 27 0 65.25 146.88 212.52 o 0 28 0 452.99 442.97 131.87 o 1 28 0 34.84 475.51 138.27 o 2 28 0 374.08 412.06 92.96 o 3 28 0 608.66 781.07 90.86 o 4 28 0 1360.87 1511.60 88.83 o 5 28 0 41.98 54.87 61.40 o 6 28 0 0.54 -14.06 95.36 o 7 28 0 241.32 220.07 71.55 o 8 28 0 29.96 100.51 92.47 o 9 28 0 1508.15 1679.52 172.83 o 1 29 0 10641.09 10055.07 234.28 o 2 29 0 2380.42 2288.59 135.59 o 3 29 0 8500.08 8065.50 165.96 o 4 29 0 464.60 599.77 91.58 o 5 29 0 2563.67 2600.13 110.83 o 6 29 0 3442.78 3387.93 122.50 o 7 29 0 1353.68 1392.68 97.12 o 8 29 0 1484.01 1636.27 269.49 o 0 30 0 103.66 161.31 121.62 o 1 30 0 36.72 488.52 93.14 o 2 30 0 12.43 133.87 228.52 o 3 30 0 31.83 318.72 91.01 o 4 30 0 167.94 211.37 67.57 o 5 30 0 56.70 76.12 66.39 o 6 30 0 1.51 -10.07 64.33 o 7 30 0 844.31 1137.77 280.37 o 8 30 0 764.58 881.98 120.54 o 1 31 0 1253.65 1344.28 120.24 o 2 31 0 3373.92 3452.36 158.40 o 3 31 0 8955.45 8840.85 170.03 o 4 31 0 948.37 1204.17 98.20 o 5 31 0 895.98 1065.23 92.96 o 6 31 0 2467.89 2534.10 117.49 o 7 31 0 650.46 601.88 112.73 o 8 31 0 3568.68 3923.91 329.66 o 0 32 0 367.02 309.82 133.15 o 1 32 0 46.78 -72.83 82.01 o 2 32 0 545.39 583.36 106.26 o 3 32 0 148.91 418.49 103.77 o 4 32 0 128.28 188.42 71.27 o 5 32 0 9.76 12.33 68.17 o 6 32 0 9.11 112.55 72.61 o 7 32 0 206.42 201.26 102.77 o 1 33 0 2924.64 2884.27 156.83 o 2 33 0 602.90 606.63 107.01 o 3 33 0 5346.98 5384.95 142.41 o 4 33 0 1426.07 1283.86 94.95 o 5 33 0 1792.19 1800.18 115.84 o 6 33 0 3913.05 4110.00 151.08 o 7 33 0 2.03 -253.49 171.55 o 0 34 0 774.97 710.54 161.31 o 1 34 0 0.01 220.49 95.12 o 2 34 0 5.86 -13.43 87.34 o 3 34 0 97.07 403.08 76.94 o 4 34 0 8.17 63.46 70.04 o 5 34 0 1196.93 1386.92 145.85 o 6 34 0 230.17 205.72 81.07 o 1 35 0 7737.95 7524.96 229.75 o 2 35 0 200.79 205.33 109.46 o 3 35 0 6112.13 6256.96 158.72 o 4 35 0 499.31 635.60 85.04 o 5 35 0 1238.14 1305.59 102.05 o 6 35 0 2856.45 3018.36 165.56 o 0 36 0 1971.66 2018.95 213.80 o 1 36 0 1.35 493.79 193.32 o 2 36 0 380.33 178.58 144.67 o 3 36 0 594.61 868.43 123.33 o 4 36 0 274.54 327.19 80.93 o 5 36 0 1.21 36.03 122.77 o 6 36 0 4.67 84.50 131.87 o 1 37 0 4089.63 4518.06 194.96 o 2 37 0 994.35 986.23 129.42 o 3 37 0 2653.06 2648.43 168.42 o 4 37 0 1140.98 1440.08 107.83 o 5 37 0 1085.48 1122.35 137.20 o 0 38 0 13.31 24.32 138.27 o 1 38 0 131.10 534.29 126.10 o 2 38 0 7.49 141.43 105.50 o 3 38 0 145.11 254.80 112.19 o 4 38 0 36.72 41.81 89.12 o 1 39 0 3430.38 3379.00 189.58 o 2 39 0 735.55 825.39 133.61 o 3 39 0 1434.43 1880.96 188.84 o 4 39 0 845.41 874.35 115.93 o 0 40 0 36.14 -11.52 148.51 o 1 40 0 406.36 746.46 147.23 o 2 40 0 36.07 38.41 152.35 o 3 40 0 0.09 257.33 152.35 o -12 1 1 1879.48 1848.59 81.53 o -11 1 1 1662.43 1742.20 73.90 o -10 1 1 647.26 618.40 52.91 o -9 1 1 453.01 464.60 44.89 o -8 1 1 1897.25 1924.20 66.39 o -7 1 1 8557.30 8079.37 100.59 o -6 1 1 2935.46 2917.16 49.53 o -5 1 1 9395.36 8998.20 58.97 o -4 1 1 8555.47 8755.97 57.42 o -3 1 1 10506.23 10559.18 54.04 o -2 1 1 29123.39 30453.79 151.82 o -1 1 1 16039.02 17182.47 108.85 o 0 1 1 26743.71 28143.26 180.50 o 1 1 1 4194.04 4503.32 35.72 o 2 1 1 15204.98 15453.12 80.88 o 3 1 1 721.78 709.21 22.26 o 4 1 1 21256.21 21241.00 95.29 o 5 1 1 2239.66 2252.37 29.40 o 6 1 1 8425.94 8125.30 77.10 o 7 1 1 4747.58 4673.80 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