#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017550.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_2017550_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Basu Baul, Tushar S.' 'Das, Pradip' _publ_section_title ; Tetrakis(\m~2~-4-aminobenzoato)di-\m~3~-oxido-tetrakis[dibutyltin(IV)] ; _journal_coeditor_code FG3152 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m58 _journal_page_last m61 _journal_volume 66 _journal_year 2010 _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 103.302 _cell_angle_gamma 90.000 _cell_length_a 12.3017 _cell_length_b 17.1436 _cell_length_c 15.8633 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file fg3152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TSBB-143 (L0523)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.45 _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 7490.99 6641.40 782.56 o 3 0 0 4696.93 4223.36 52.01 o 4 0 0 21939.97 21355.02 257.63 o 5 0 0 24612.00 24416.84 373.25 o 6 0 0 631.02 674.95 22.93 o 7 0 0 5483.06 5492.19 91.77 o 8 0 0 3303.06 3539.18 67.75 o 9 0 0 4774.85 4594.06 135.74 o 10 0 0 10147.04 10604.03 212.45 o 11 0 0 214.14 202.11 21.86 o 12 0 0 5208.77 5289.28 124.81 o 13 0 0 9830.09 11056.31 264.78 o 14 0 0 7446.77 8347.35 255.85 o 15 0 0 151.94 259.96 98.49 o 16 0 0 797.18 985.20 200.20 o 2 1 0 34.43 44.22 5.57 o 3 1 0 8204.71 8163.40 83.84 o 4 1 0 218.04 239.40 6.49 o 5 1 0 1586.24 1508.30 19.18 o 6 1 0 1374.33 1336.36 32.06 o 7 1 0 3702.17 4060.70 51.22 o 8 1 0 118.04 179.83 10.95 o 9 1 0 1567.40 1582.94 34.60 o 10 1 0 325.68 298.25 17.51 o 11 1 0 2795.74 2815.48 83.57 o 12 1 0 1832.57 1769.54 60.81 o 13 1 0 10.45 -20.59 28.83 o 14 1 0 1037.80 1052.73 57.63 o 15 1 0 1257.19 1313.44 70.38 o 16 1 0 368.32 307.46 54.11 o 2 2 0 690.43 769.40 10.09 o 3 2 0 897.76 940.80 12.55 o 4 2 0 5333.55 4982.61 47.64 o 5 2 0 1411.69 1125.31 23.76 o 6 2 0 7088.04 7736.28 71.57 o 7 2 0 2179.48 2141.07 26.34 o 8 2 0 3454.82 3334.31 45.82 o 9 2 0 5386.74 5811.27 61.66 o 10 2 0 920.05 868.19 25.50 o 11 2 0 58.57 16.32 12.34 o 12 2 0 3061.36 3197.43 85.90 o 13 2 0 5044.74 5354.78 119.16 o 14 2 0 2112.76 2198.99 103.25 o 15 2 0 652.02 611.14 55.52 o 16 2 0 200.11 69.94 53.17 o 1 3 0 58990.70 51036.60 2490.61 o 3 3 0 9747.01 9022.75 79.41 o 4 3 0 3193.71 3710.64 41.69 o 5 3 0 297.15 411.96 10.78 o 6 3 0 806.32 781.40 17.23 o 7 3 0 608.25 623.15 16.84 o 8 3 0 5599.21 5796.34 60.51 o 9 3 0 708.34 639.07 17.63 o 10 3 0 3273.09 3268.57 60.32 o 11 3 0 9083.92 9623.19 129.83 o 12 3 0 10652.23 11526.01 175.86 o 13 3 0 121.29 94.93 28.44 o 14 3 0 1468.03 1508.40 66.83 o 15 3 0 4689.55 5295.41 183.39 o 16 3 0 3342.18 3350.02 121.48 o 0 4 0 17906.67 18422.71 258.52 o 1 4 0 9370.75 8487.67 84.12 o 2 4 0 422.59 490.25 10.90 o 3 4 0 32381.88 32945.07 292.50 o 4 4 0 119.04 117.61 8.66 o 5 4 0 4793.80 5036.31 53.72 o 6 4 0 11723.10 11948.32 98.63 o 7 4 0 10510.36 10619.15 115.83 o 8 4 0 5490.97 5442.02 58.56 o 9 4 0 100.91 80.13 10.41 o 10 4 0 1033.49 901.37 21.01 o 11 4 0 1925.39 1798.41 53.13 o 12 4 0 12.92 -19.74 19.74 o 13 4 0 261.41 290.68 44.61 o 14 4 0 49.99 128.95 35.84 o 15 4 0 95.07 115.56 45.57 o 16 4 0 133.22 117.55 49.23 o 1 5 0 13462.45 12745.35 105.16 o 2 5 0 57120.59 55021.61 463.48 o 3 5 0 38860.99 37886.81 321.08 o 4 5 0 22043.43 23669.18 206.51 o 5 5 0 2044.06 2159.14 35.16 o 6 5 0 474.97 501.45 12.41 o 7 5 0 30.02 20.10 8.15 o 8 5 0 150.51 157.02 12.56 o 9 5 0 3030.96 3030.61 41.69 o 10 5 0 6199.66 6303.11 106.11 o 11 5 0 7601.48 7785.34 165.97 o 12 5 0 1869.53 1820.57 81.55 o 13 5 0 226.55 195.83 47.86 o 14 5 0 1382.57 1358.15 71.56 o 15 5 0 1709.30 1553.16 82.52 o 16 5 0 2075.09 2021.49 120.23 o 0 6 0 17970.25 15918.39 183.36 o 1 6 0 8918.94 8411.33 72.29 o 2 6 0 2617.88 2573.68 30.13 o 3 6 0 29664.50 29783.49 247.04 o 4 6 0 20017.47 19659.46 174.16 o 5 6 0 825.09 839.71 24.13 o 6 6 0 3177.26 3482.23 44.99 o 7 6 0 9707.41 9868.93 92.96 o 8 6 0 554.05 554.68 15.83 o 9 6 0 4109.19 4260.16 49.56 o 10 6 0 7885.02 8038.03 109.70 o 11 6 0 716.62 651.56 25.37 o 12 6 0 547.49 382.75 30.89 o 13 6 0 4505.73 5069.94 139.54 o 14 6 0 3436.74 3500.81 118.11 o 15 6 0 122.79 114.26 51.55 o 16 6 0 638.16 568.43 68.57 o 1 7 0 4.53 -5.85 5.85 o 2 7 0 56.27 37.90 6.98 o 3 7 0 14597.06 14242.03 126.25 o 4 7 0 43256.41 44338.90 365.25 o 5 7 0 21662.64 22858.09 203.72 o 6 7 0 3827.62 3725.96 45.36 o 7 7 0 5.40 3.90 8.94 o 8 7 0 4136.10 4315.92 53.27 o 9 7 0 9837.53 10036.95 103.96 o 10 7 0 4051.09 4240.92 86.18 o 11 7 0 595.52 542.64 32.36 o 12 7 0 180.71 127.52 26.58 o 13 7 0 186.40 139.38 41.03 o 14 7 0 69.57 78.91 44.20 o 15 7 0 20.60 1.55 74.40 o 16 7 0 348.86 127.86 84.72 o 0 8 0 38685.30 38137.13 416.94 o 1 8 0 30169.99 29949.17 257.38 o 2 8 0 8383.50 8679.62 77.26 o 3 8 0 429.17 393.14 13.32 o 4 8 0 8613.51 8592.73 83.53 o 5 8 0 1287.33 1280.26 25.68 o 6 8 0 1876.83 1788.70 28.48 o 7 8 0 1901.02 1799.39 31.58 o 8 8 0 3924.32 3894.60 66.97 o 9 8 0 1787.02 1651.22 31.51 o 10 8 0 66.03 72.14 15.27 o 11 8 0 216.38 190.75 20.74 o 12 8 0 2378.05 2132.23 91.00 o 13 8 0 2509.33 2592.39 88.30 o 14 8 0 1845.81 1771.58 96.07 o 15 8 0 128.56 119.56 64.53 o 1 9 0 6593.91 6625.26 62.62 o 2 9 0 5724.37 5274.38 68.34 o 3 9 0 860.59 860.29 18.17 o 4 9 0 15860.32 16410.34 142.65 o 5 9 0 29886.04 30733.00 264.49 o 6 9 0 6836.91 7045.13 80.45 o 7 9 0 424.72 389.94 14.83 o 8 9 0 8896.63 8906.82 172.71 o 9 9 0 8053.91 7896.42 164.98 o 10 9 0 1182.99 1113.35 52.04 o 11 9 0 729.22 562.93 25.71 o 12 9 0 1445.49 1391.11 61.23 o 13 9 0 366.85 388.32 36.17 o 14 9 0 248.32 231.91 46.10 o 15 9 0 1028.76 901.30 102.13 o 0 10 0 1168.68 951.16 26.41 o 1 10 0 4684.64 5013.35 52.46 o 2 10 0 10837.71 10517.02 111.11 o 3 10 0 4584.46 4448.70 46.85 o 4 10 0 245.26 228.51 13.90 o 5 10 0 3381.73 3223.11 47.73 o 6 10 0 12720.81 13278.12 137.47 o 7 10 0 12458.33 12564.28 161.12 o 8 10 0 5029.57 4624.24 145.85 o 9 10 0 140.30 84.35 13.91 o 10 10 0 1820.55 1560.46 82.85 o 11 10 0 2732.76 2410.34 104.43 o 12 10 0 1238.80 1165.68 53.96 o 13 10 0 607.57 603.23 60.20 o 14 10 0 141.90 65.07 68.22 o 15 10 0 562.77 709.52 138.85 o 1 11 0 1120.88 1159.08 20.21 o 2 11 0 2842.56 2688.72 43.37 o 3 11 0 943.01 995.03 22.25 o 4 11 0 42.73 64.01 9.84 o 5 11 0 809.43 787.46 18.76 o 6 11 0 323.00 287.01 19.07 o 7 11 0 795.87 718.78 23.37 o 8 11 0 223.11 227.28 15.32 o 9 11 0 319.41 293.73 23.03 o 10 11 0 30.39 23.61 12.35 o 11 11 0 360.48 402.03 41.46 o 12 11 0 84.26 72.60 25.64 o 13 11 0 73.24 85.78 40.44 o 14 11 0 121.83 103.32 61.66 o 15 11 0 580.67 542.17 95.11 o 0 12 0 36.04 20.84 14.40 o 1 12 0 1552.98 1658.71 37.29 o 2 12 0 8369.47 8591.21 92.76 o 3 12 0 7181.29 7317.41 75.99 o 4 12 0 3359.61 3169.15 39.46 o 5 12 0 2622.08 2551.36 35.82 o 6 12 0 21369.60 22698.52 201.08 o 7 12 0 27119.57 28677.21 270.78 o 8 12 0 5603.10 5711.90 110.85 o 9 12 0 0.55 -12.23 12.23 o 10 12 0 4163.16 4304.90 84.30 o 11 12 0 2579.05 2286.72 70.17 o 12 12 0 690.96 673.02 52.22 o 13 12 0 48.30 14.80 41.60 o 14 12 0 10.79 -55.51 65.56 o 1 13 0 406.15 354.92 15.28 o 2 13 0 37.35 29.85 10.45 o 3 13 0 2074.80 2087.27 45.42 o 4 13 0 5386.20 5406.58 59.05 o 5 13 0 6054.30 6282.59 72.20 o 6 13 0 1639.66 1552.30 39.76 o 7 13 0 834.21 763.99 29.86 o 8 13 0 5157.47 5100.12 98.20 o 9 13 0 4092.44 4512.72 103.18 o 10 13 0 2064.50 2035.08 78.20 o 11 13 0 3.40 59.78 33.49 o 12 13 0 282.85 222.96 47.30 o 13 13 0 30.14 -39.70 49.99 o 14 13 0 62.34 -65.69 65.92 o 0 14 0 428.93 428.27 42.49 o 1 14 0 183.49 167.04 14.40 o 2 14 0 804.42 851.93 27.56 o 3 14 0 661.46 641.93 29.15 o 4 14 0 7.43 1.52 11.66 o 5 14 0 583.23 536.27 32.69 o 6 14 0 1989.25 2028.57 43.25 o 7 14 0 3307.22 3376.54 56.64 o 8 14 0 632.71 509.65 32.85 o 9 14 0 60.24 34.58 25.94 o 10 14 0 208.97 167.53 31.55 o 11 14 0 357.20 346.03 72.59 o 12 14 0 149.34 141.44 61.18 o 13 14 0 18.26 49.29 49.61 o 1 15 0 750.10 788.42 31.55 o 2 15 0 165.69 170.33 15.33 o 3 15 0 2839.67 2824.15 64.60 o 4 15 0 9185.59 9429.07 125.00 o 5 15 0 15543.71 16852.13 243.74 o 6 15 0 4148.17 4289.83 93.53 o 7 15 0 479.84 441.84 26.68 o 8 15 0 8351.53 9552.04 187.29 o 9 15 0 5335.69 5854.23 128.88 o 10 15 0 1674.63 1705.46 77.85 o 11 15 0 57.43 -14.61 53.79 o 12 15 0 536.20 451.66 57.37 o 13 15 0 88.25 124.25 60.85 o 0 16 0 719.13 708.30 65.31 o 1 16 0 553.05 513.90 22.59 o 2 16 0 499.21 528.26 28.19 o 3 16 0 818.13 832.29 34.12 o 4 16 0 1960.04 2021.57 42.43 o 5 16 0 60.50 55.22 12.68 o 6 16 0 1157.47 1008.85 42.22 o 7 16 0 1180.09 1105.21 65.65 o 8 16 0 122.53 98.37 28.60 o 9 16 0 116.35 60.58 31.67 o 10 16 0 881.28 855.80 57.40 o 11 16 0 354.51 250.00 56.60 o 12 16 0 56.27 39.28 52.69 o 1 17 0 13.59 32.30 19.31 o 2 17 0 656.66 644.39 30.10 o 3 17 0 1939.30 1996.02 59.99 o 4 17 0 3871.51 3981.77 105.34 o 5 17 0 1709.77 1660.01 103.56 o 6 17 0 763.33 674.25 27.63 o 7 17 0 46.87 40.53 21.69 o 8 17 0 1242.15 1309.97 55.39 o 9 17 0 2155.34 2242.10 75.56 o 10 17 0 991.65 951.93 72.36 o 11 17 0 160.99 171.20 51.26 o 0 18 0 67.22 56.89 36.22 o 1 18 0 97.46 129.22 30.35 o 2 18 0 1353.94 1470.77 50.90 o 3 18 0 5919.10 6367.33 116.26 o 4 18 0 982.21 926.53 53.90 o 5 18 0 609.32 670.59 33.86 o 6 18 0 3827.20 4209.18 116.78 o 7 18 0 3551.89 3812.61 87.99 o 8 18 0 709.88 687.78 68.41 o 9 18 0 155.75 139.61 44.60 o 10 18 0 1525.11 1561.24 115.05 o 11 18 0 1008.19 783.30 84.63 o 1 19 0 330.21 328.06 32.72 o 2 19 0 3366.47 3521.74 119.70 o 3 19 0 1664.76 1684.45 74.10 o 4 19 0 0.18 11.93 28.31 o 5 19 0 264.40 230.81 31.50 o 6 19 0 411.37 404.95 33.95 o 7 19 0 71.61 43.12 38.10 o 8 19 0 57.51 106.46 44.14 o 9 19 0 1.42 -35.14 44.84 o 10 19 0 378.77 344.15 87.34 o 0 20 0 1013.99 1116.43 78.56 o 1 20 0 1853.33 1954.78 129.67 o 2 20 0 1458.24 1590.42 91.79 o 3 20 0 350.82 441.02 64.29 o 4 20 0 97.65 50.03 30.65 o 5 20 0 911.18 1008.47 82.43 o 6 20 0 2341.21 2372.71 136.43 o 7 20 0 1497.98 1550.91 96.99 o 8 20 0 938.42 754.62 99.73 o 9 20 0 152.89 72.09 113.66 o 1 21 0 700.67 649.94 46.03 o 2 21 0 731.88 740.26 46.61 o 3 21 0 59.95 99.17 32.48 o 4 21 0 1014.55 942.77 121.30 o 5 21 0 1637.95 1754.55 113.26 o 6 21 0 314.13 252.42 72.49 o 7 21 0 156.16 159.56 63.83 o 8 21 0 758.92 575.05 118.59 o 0 22 0 3379.95 4001.27 328.53 o 1 22 0 1273.55 1050.51 137.69 o 2 22 0 347.93 309.37 70.23 o 3 22 0 455.33 344.65 75.81 o 4 22 0 1136.27 1213.72 111.27 o 5 22 0 754.97 573.01 62.84 o 6 22 0 121.79 95.11 88.67 o 1 23 0 26.37 159.10 59.02 o 2 23 0 208.84 244.78 61.66 o 3 23 0 658.94 669.88 75.04 o 4 23 0 610.47 642.35 118.49 o 5 23 0 657.62 362.00 108.39 o 0 24 0 2677.58 3154.64 207.57 o 1 24 0 1533.63 1350.17 107.47 o -17 1 1 1351.63 1304.78 87.62 o -16 1 1 0.30 60.49 52.28 o -15 1 1 2792.22 2853.24 110.01 o -14 1 1 4480.63 5112.40 128.20 o -13 1 1 2958.92 3120.03 107.12 o -12 1 1 640.43 560.56 40.55 o -11 1 1 1190.91 1052.44 42.47 o -10 1 1 127.67 138.43 13.40 o -9 1 1 3124.48 3200.19 42.02 o -8 1 1 904.32 877.78 19.68 o -7 1 1 2619.43 2702.31 34.02 o -6 1 1 30109.57 28482.93 307.41 o -5 1 1 47611.95 46377.02 425.15 o -4 1 1 54186.91 51344.65 473.35 o -3 1 1 442.68 480.15 8.35 o -2 1 1 9630.70 8229.19 438.59 o 1 1 1 10516.03 4723.21 1249.19 o 2 1 1 3126.21 2888.36 28.98 o 3 1 1 7186.46 7165.83 62.19 o 4 1 1 55.69 65.00 5.03 o 5 1 1 2498.00 2489.59 26.18 o 6 1 1 14.90 49.42 7.32 o 7 1 1 10371.34 10861.96 105.11 o 8 1 1 21587.80 21567.26 195.65 o 9 1 1 21206.90 21961.25 212.62 o 10 1 1 3581.22 3809.31 63.20 o 11 1 1 1127.94 999.84 33.67 o 12 1 1 6610.83 6634.99 182.39 o 13 1 1 9759.30 10809.63 245.44 o 14 1 1 2318.80 2337.14 89.49 o 15 1 1 0.04 2.90 41.60 o 16 1 1 272.07 212.94 54.78 o -16 2 1 3948.14 4017.92 138.20 o -15 2 1 1423.53 1523.49 72.05 o -14 2 1 59.80 66.71 38.32 o -13 2 1 1865.26 1860.69 59.45 o -12 2 1 1658.22 1644.42 50.73 o -11 2 1 375.38 357.33 22.62 o -10 2 1 2282.82 2293.29 38.83 o -9 2 1 66.69 57.02 8.65 o -8 2 1 3654.44 3747.31 52.48 o -7 2 1 10752.65 10745.81 122.03 o -6 2 1 10633.50 9764.06 112.19 o -5 2 1 217.57 164.21 6.51 o -4 2 1 49855.73 49011.61 388.41 o -3 2 1 22416.06 21771.87 172.20 o -2 2 1 57565.43 53767.57 1525.73 o -1 2 1 8181.90 5380.36 771.00 o 1 2 1 23821.25 17530.29 2893.50 o 2 2 1 7953.86 7247.40 80.26 o 3 2 1 890.59 888.75 16.31 o 4 2 1 28.89 47.55 5.41 o 5 2 1 167.86 209.50 8.37 o 6 2 1 12965.14 13092.43 143.62 o 7 2 1 9681.48 9489.96 99.48 o 8 2 1 3778.67 3696.76 41.99 o 9 2 1 1590.36 1587.99 38.68 o 10 2 1 11149.10 11340.27 154.68 o 11 2 1 11065.52 11655.94 196.45 o 12 2 1 2391.87 2344.79 49.59 o 13 2 1 613.14 525.99 42.46 o 14 2 1 2597.90 2795.10 89.13 o 15 2 1 1163.02 1254.97 72.12 o 16 2 1 43.12 3.37 51.67 o -16 3 1 4.97 51.45 61.36 o -15 3 1 288.68 137.02 44.46 o -14 3 1 587.60 598.47 69.04 o -13 3 1 729.80 690.07 53.03 o -12 3 1 1749.01 1760.30 57.22 o -11 3 1 1110.94 1193.66 32.26 o -10 3 1 285.76 267.49 17.98 o -9 3 1 11.16 12.96 11.20 o -8 3 1 227.34 185.65 8.58 o -7 3 1 5307.61 5207.29 56.67 o -6 3 1 6632.02 6238.25 55.37 o -5 3 1 2302.59 2129.12 26.76 o -4 3 1 784.26 644.55 11.51 o -3 3 1 19546.87 19934.75 160.91 o -2 3 1 1178.80 1306.24 16.56 o -1 3 1 7431.11 6155.98 208.70 o 0 3 1 5581.43 4164.95 174.10 o 1 3 1 8253.10 8786.08 93.73 o 2 3 1 31631.54 30254.51 304.08 o 3 3 1 2234.04 1892.57 27.36 o 4 3 1 1817.30 1966.93 22.91 o 5 3 1 1815.04 1828.34 23.07 o 6 3 1 5716.00 5501.84 54.24 o 7 3 1 6994.49 6864.48 85.66 o 8 3 1 12986.98 13330.48 117.26 o 9 3 1 4666.47 4577.15 60.06 o 10 3 1 36.99 43.34 13.13 o 11 3 1 39.23 24.82 15.42 o 12 3 1 214.51 156.44 18.65 o 13 3 1 1202.99 1156.47 56.97 o 14 3 1 2272.60 2397.81 156.26 o 15 3 1 1284.70 1122.57 93.94 o 16 3 1 176.81 145.54 69.17 o -16 4 1 3576.34 3819.16 134.67 o -15 4 1 1766.85 1561.18 77.68 o -14 4 1 109.49 56.07 39.83 o -13 4 1 1402.57 1437.17 57.10 o -12 4 1 1047.89 1013.71 57.82 o -11 4 1 671.34 603.49 26.95 o -10 4 1 1223.04 1172.05 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