#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213346.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_2213346_Fobs loop_ _publ_author_name 'Yang, Hong-Jun' 'Tian, Lai-Jin' 'Zhang, Chang-Fa' 'Zheng, Xiao-Feng' _publ_section_title ; [N-(3,5-Dibromo-2-oxidobenzylidene)phenylalaninato-\k^3^O,N,O']diphenyltin(IV) ; _journal_coeditor_code HB2356 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1272 _journal_page_last m1273 _journal_volume 63 _journal_year 2007 _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 113.074 _cell_angle_gamma 90.000 _cell_length_a 11.2880 _cell_length_b 23.3977 _cell_length_c 10.7391 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file hb2356Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.08 _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 61352.31 46294.22 1537.88 o 2 0 0 1020.70 1036.80 32.12 o 3 0 0 8.67 20.55 6.78 o 4 0 0 3151.35 3638.23 104.13 o 5 0 0 17313.07 17599.98 475.43 o 6 0 0 4932.96 4835.72 138.13 o 7 0 0 180.83 226.26 18.49 o 8 0 0 3963.56 4015.24 118.12 o 9 0 0 895.77 925.62 39.86 o 10 0 0 529.92 531.51 29.73 o 11 0 0 315.92 359.67 32.95 o 1 1 0 4889.79 5326.34 142.41 o 2 1 0 105.42 117.84 7.77 o 3 1 0 18474.51 19506.84 369.12 o 4 1 0 25944.82 28006.65 576.04 o 5 1 0 10324.07 10983.07 211.64 o 6 1 0 7640.36 8577.85 167.27 o 7 1 0 108.05 113.47 11.02 o 8 1 0 1889.54 2000.51 46.36 o 9 1 0 5582.35 5810.84 117.60 o 10 1 0 2167.12 2084.99 54.31 o 11 1 0 2060.47 1939.68 67.31 o 0 2 0 380.61 352.15 13.27 o 1 2 0 2796.52 2846.37 68.37 o 2 2 0 11491.81 13111.63 305.01 o 3 2 0 8784.90 8967.28 171.63 o 4 2 0 7015.78 7889.49 152.94 o 5 2 0 246.96 248.27 19.83 o 6 2 0 3290.47 3385.35 70.77 o 7 2 0 1266.39 1291.12 32.68 o 8 2 0 1970.34 1955.38 47.68 o 9 2 0 197.55 179.97 15.84 o 10 2 0 39.61 47.99 15.05 o 11 2 0 0.37 -2.02 18.56 o 12 2 0 37.65 40.08 36.23 o 1 3 0 2909.95 3180.24 75.63 o 2 3 0 2285.90 2522.47 49.86 o 3 3 0 27814.71 29886.08 618.77 o 4 3 0 1058.26 1060.60 25.06 o 5 3 0 46.66 38.50 7.19 o 6 3 0 29931.79 32009.14 673.65 o 7 3 0 2797.06 2904.40 62.70 o 8 3 0 1079.63 1105.87 43.65 o 9 3 0 1910.57 1847.72 44.70 o 10 3 0 130.40 149.93 18.46 o 11 3 0 2052.57 1986.92 69.70 o 12 3 0 1259.69 1305.05 92.70 o 0 4 0 74444.30 74359.23 2439.24 o 1 4 0 1657.43 1802.57 43.45 o 2 4 0 55721.11 57425.75 1079.49 o 3 4 0 48012.65 49131.00 923.68 o 4 4 0 4774.68 4800.97 103.64 o 5 4 0 1620.39 1476.11 33.86 o 6 4 0 428.25 414.47 26.88 o 7 4 0 4017.11 3920.38 130.97 o 8 4 0 4658.01 4918.96 110.96 o 9 4 0 45.40 33.94 13.82 o 10 4 0 22.22 46.42 16.89 o 11 4 0 307.99 308.10 27.11 o 12 4 0 651.65 673.50 45.43 o 1 5 0 20963.90 22928.37 431.97 o 2 5 0 2589.97 2370.41 51.71 o 3 5 0 2055.43 2177.24 47.45 o 4 5 0 25.77 46.89 5.30 o 5 5 0 9562.67 9619.44 203.96 o 6 5 0 3566.54 3671.16 75.72 o 7 5 0 16963.76 16706.51 395.26 o 8 5 0 4625.67 4810.56 222.17 o 9 5 0 1626.58 1609.02 45.67 o 10 5 0 4860.51 4565.84 119.62 o 11 5 0 407.89 426.28 30.14 o 12 5 0 1711.60 1727.65 79.40 o 0 6 0 18157.93 18978.20 505.35 o 1 6 0 5714.69 5682.95 119.97 o 2 6 0 1163.66 1332.31 34.96 o 3 6 0 300.44 274.54 9.38 o 4 6 0 22215.27 23137.41 437.49 o 5 6 0 460.32 460.74 16.70 o 6 6 0 1799.07 1879.14 42.84 o 7 6 0 1647.20 1546.22 41.44 o 8 6 0 1756.43 1644.50 58.36 o 9 6 0 720.74 747.18 42.07 o 10 6 0 148.94 175.24 24.24 o 11 6 0 296.65 301.81 37.73 o 12 6 0 88.50 157.57 31.55 o 1 7 0 277.58 284.80 10.19 o 2 7 0 5.37 16.48 4.68 o 3 7 0 1829.45 1846.99 42.34 o 4 7 0 2990.04 3210.10 64.13 o 5 7 0 357.17 325.23 17.84 o 6 7 0 2110.12 2043.84 44.92 o 7 7 0 154.92 168.95 14.55 o 8 7 0 40.33 29.67 13.04 o 9 7 0 559.94 525.38 30.28 o 10 7 0 434.66 410.80 37.98 o 11 7 0 946.07 1018.57 75.68 o 12 7 0 695.90 688.91 40.69 o 0 8 0 170.96 167.67 9.06 o 1 8 0 17560.87 17126.64 355.88 o 2 8 0 9184.74 8798.43 184.93 o 3 8 0 7868.26 7903.95 185.23 o 4 8 0 28887.71 29167.94 551.05 o 5 8 0 1244.48 1196.06 27.60 o 6 8 0 2080.19 2066.15 54.79 o 7 8 0 6326.33 6303.51 155.23 o 8 8 0 426.02 390.47 24.00 o 9 8 0 598.96 690.40 47.70 o 10 8 0 42.60 48.39 23.26 o 11 8 0 720.10 835.98 51.00 o 12 8 0 9.42 41.08 25.50 o 1 9 0 148.14 170.44 12.97 o 2 9 0 14749.46 14264.14 335.90 o 3 9 0 589.61 638.00 18.57 o 4 9 0 449.01 418.58 16.48 o 5 9 0 6481.03 6468.51 139.29 o 6 9 0 866.60 800.34 35.85 o 7 9 0 14680.86 14809.12 349.72 o 8 9 0 4252.76 4068.21 125.99 o 9 9 0 1665.10 1567.17 58.77 o 10 9 0 4186.60 4272.07 133.52 o 11 9 0 377.02 336.05 32.56 o 12 9 0 1538.84 1525.96 64.02 o 0 10 0 2767.79 2724.33 186.41 o 1 10 0 1876.43 1705.38 39.28 o 2 10 0 12533.15 12549.15 238.67 o 3 10 0 21314.35 21601.95 449.88 o 4 10 0 2452.57 2551.92 80.03 o 5 10 0 123.05 131.08 12.62 o 6 10 0 58.98 83.70 11.94 o 7 10 0 232.39 242.17 24.01 o 8 10 0 437.11 425.29 25.38 o 9 10 0 103.50 175.17 26.28 o 10 10 0 28.36 83.09 27.01 o 11 10 0 77.25 121.54 27.88 o 12 10 0 90.15 99.50 28.89 o 1 11 0 7555.08 6976.78 134.56 o 2 11 0 840.90 808.41 19.32 o 3 11 0 1021.14 968.39 26.03 o 4 11 0 1845.33 1679.05 41.16 o 5 11 0 3313.28 3175.11 72.42 o 6 11 0 440.69 470.93 19.16 o 7 11 0 32.39 66.41 17.35 o 8 11 0 1.48 16.35 16.15 o 9 11 0 5.10 49.80 22.92 o 10 11 0 1310.32 1400.31 70.24 o 11 11 0 16.44 -2.78 25.77 o 12 11 0 29.56 31.51 27.06 o 0 12 0 2715.24 2302.90 120.84 o 1 12 0 19055.09 17764.75 369.30 o 2 12 0 994.56 847.44 20.40 o 3 12 0 31.68 35.29 7.31 o 4 12 0 11165.67 11116.33 234.97 o 5 12 0 4232.35 4149.50 102.44 o 6 12 0 6787.17 6688.85 162.35 o 7 12 0 2396.01 2454.25 69.22 o 8 12 0 2235.46 2279.84 67.48 o 9 12 0 1.93 27.87 22.09 o 10 12 0 42.24 81.29 27.26 o 11 12 0 90.27 166.55 35.47 o 1 13 0 42.52 27.19 6.77 o 2 13 0 154.75 196.35 8.99 o 3 13 0 4682.33 4723.09 103.53 o 4 13 0 6758.43 6219.79 177.26 o 5 13 0 4560.75 4477.43 99.76 o 6 13 0 1734.82 1672.78 55.98 o 7 13 0 778.17 800.89 32.57 o 8 13 0 2577.06 2423.81 71.15 o 9 13 0 5371.19 5273.10 159.54 o 10 13 0 3209.79 3524.71 117.02 o 11 13 0 1383.31 1402.03 80.94 o 0 14 0 21604.00 19859.69 762.64 o 1 14 0 2071.45 1997.36 50.60 o 2 14 0 923.80 829.21 24.13 o 3 14 0 2529.31 2225.86 52.52 o 4 14 0 83.63 87.97 10.05 o 5 14 0 12585.11 12320.61 291.45 o 6 14 0 1076.22 1054.80 42.93 o 7 14 0 220.75 188.97 18.51 o 8 14 0 314.75 330.04 28.87 o 9 14 0 85.96 145.09 27.27 o 10 14 0 173.50 161.08 30.25 o 11 14 0 74.19 94.36 32.20 o 1 15 0 22.73 29.94 6.96 o 2 15 0 1278.94 1142.01 30.82 o 3 15 0 1794.37 1616.09 40.76 o 4 15 0 1206.70 1148.87 32.13 o 5 15 0 164.33 172.75 15.51 o 6 15 0 79.58 77.06 15.48 o 7 15 0 250.44 302.63 21.88 o 8 15 0 23.14 37.84 24.44 o 9 15 0 223.48 312.91 32.46 o 10 15 0 12.53 13.75 26.73 o 11 15 0 105.90 126.02 34.27 o 0 16 0 489.71 485.33 22.73 o 1 16 0 746.20 629.02 27.38 o 2 16 0 3466.67 3156.53 72.04 o 3 16 0 6774.92 6431.69 139.68 o 4 16 0 996.66 968.38 47.03 o 5 16 0 361.77 351.38 20.62 o 6 16 0 677.42 678.17 29.68 o 7 16 0 314.85 300.42 22.29 o 8 16 0 346.72 376.73 35.31 o 9 16 0 1.37 21.27 24.88 o 10 16 0 10.32 7.77 34.17 o 1 17 0 4239.40 3904.20 104.99 o 2 17 0 91.73 85.62 10.62 o 3 17 0 1596.07 1551.36 40.36 o 4 17 0 389.45 382.70 17.56 o 5 17 0 574.53 583.66 26.59 o 6 17 0 4019.71 4069.60 156.33 o 7 17 0 1249.16 1385.05 52.76 o 8 17 0 2227.84 2281.89 80.87 o 9 17 0 2099.22 2305.42 95.61 o 10 17 0 373.02 346.99 37.62 o 0 18 0 5239.07 4534.95 327.17 o 1 18 0 1413.31 1349.96 35.90 o 2 18 0 4283.46 3904.49 87.77 o 3 18 0 3960.62 3685.58 93.14 o 4 18 0 195.13 195.75 14.55 o 5 18 0 1131.81 1022.66 36.33 o 6 18 0 31.16 23.30 15.54 o 7 18 0 17.10 -6.36 19.61 o 8 18 0 457.67 543.20 37.47 o 9 18 0 5.24 9.80 25.49 o 10 18 0 7.94 6.49 31.56 o 1 19 0 32.49 32.83 10.35 o 2 19 0 1024.03 1025.97 41.58 o 3 19 0 14.18 8.97 11.07 o 4 19 0 374.72 323.83 20.35 o 5 19 0 48.00 52.90 17.78 o 6 19 0 175.74 161.88 20.05 o 7 19 0 219.26 232.53 27.36 o 8 19 0 27.61 50.87 25.64 o 9 19 0 10.97 -1.87 26.17 o 0 20 0 1559.97 1586.99 75.75 o 1 20 0 182.41 165.78 14.46 o 2 20 0 912.33 852.36 27.62 o 3 20 0 1915.89 1672.35 44.23 o 4 20 0 69.58 84.41 15.89 o 5 20 0 258.74 243.13 20.54 o 6 20 0 94.50 101.54 19.29 o 7 20 0 1.18 48.25 23.98 o 8 20 0 251.06 289.07 32.06 o 9 20 0 31.21 48.48 43.76 o 1 21 0 404.93 308.51 20.93 o 2 21 0 281.37 263.02 17.64 o 3 21 0 474.06 474.70 31.43 o 4 21 0 244.36 269.07 20.95 o 5 21 0 648.68 630.61 32.29 o 6 21 0 1133.19 1130.59 43.42 o 7 21 0 892.52 955.67 48.43 o 8 21 0 575.20 617.03 40.98 o 9 21 0 498.57 579.16 43.73 o 0 22 0 514.22 448.10 39.84 o 1 22 0 1348.04 1306.96 42.02 o 2 22 0 1934.19 1823.26 52.73 o 3 22 0 1113.90 975.54 39.72 o 4 22 0 1176.11 1216.45 64.91 o 5 22 0 205.53 246.99 32.59 o 6 22 0 16.98 62.06 22.83 o 7 22 0 95.60 117.06 27.97 o 8 22 0 69.65 64.79 34.28 o 1 23 0 1.64 22.99 14.79 o 2 23 0 503.97 486.62 26.57 o 3 23 0 106.47 84.02 18.87 o 4 23 0 20.86 0.99 16.39 o 5 23 0 140.88 163.52 26.01 o 6 23 0 0.97 -9.57 25.21 o 7 23 0 490.30 520.28 37.16 o 8 23 0 165.15 263.94 44.19 o 0 24 0 700.13 607.99 43.46 o 1 24 0 270.87 287.86 21.60 o 2 24 0 2.54 -22.39 19.03 o 3 24 0 1.21 -26.86 17.91 o 4 24 0 12.16 21.30 20.18 o 5 24 0 32.20 61.86 20.16 o 6 24 0 5.55 40.06 27.00 o 7 24 0 0.03 14.66 26.28 o 1 25 0 61.57 97.01 18.27 o 2 25 0 123.91 89.50 25.53 o 3 25 0 131.15 91.84 22.11 o 4 25 0 363.47 360.37 29.02 o 5 25 0 343.91 402.70 28.11 o 6 25 0 37.72 62.71 25.16 o 0 26 0 598.82 615.49 42.02 o 1 26 0 1056.39 1094.24 47.83 o 2 26 0 468.02 487.95 32.78 o 3 26 0 95.06 87.73 23.00 o 4 26 0 433.14 393.56 30.77 o 5 26 0 239.00 309.95 38.31 o 6 26 0 201.25 228.61 43.85 o 1 27 0 9.40 28.38 21.32 o 2 27 0 2.16 -18.17 23.62 o 3 27 0 26.03 36.61 28.50 o 4 27 0 154.63 220.17 28.11 o 5 27 0 111.44 134.83 34.98 o 0 28 0 106.79 64.98 43.30 o 1 28 0 0.07 24.93 22.96 o 2 28 0 1.35 -0.05 24.91 o 3 28 0 15.46 18.80 24.66 o 1 29 0 8.16 -0.06 25.11 o 2 29 0 87.03 159.52 28.84 o -12 1 1 1648.34 1560.81 100.81 o -11 1 1 779.12 837.19 34.33 o -10 1 1 4191.75 4447.91 92.80 o -9 1 1 91.82 112.54 13.57 o -8 1 1 732.44 743.36 24.03 o -7 1 1 11689.14 12764.36 246.38 o -6 1 1 296.32 316.74 13.37 o -5 1 1 15248.25 15870.24 356.05 o -4 1 1 1.74 91.98 38.74 o -3 1 1 4157.06 4350.85 126.67 o -2 1 1 1472.36 1469.54 35.76 o -1 1 1 7155.38 8332.04 171.46 o 0 1 1 1633.22 1809.94 49.05 o 1 1 1 641.50 689.74 15.50 o 2 1 1 61749.12 64097.52 1322.14 o 3 1 1 510.34 535.80 14.61 o 4 1 1 72.42 55.88 7.29 o 5 1 1 5391.76 5617.81 111.96 o 6 1 1 648.07 757.96 23.17 o 7 1 1 13959.28 14699.76 283.42 o 8 1 1 3738.47 3780.40 79.79 o 9 1 1 377.96 394.06 18.24 o 10 1 1 3009.48 3080.66 99.41 o 11 1 1 98.47 125.23 22.62 o -12 2 1 439.39 443.73 36.60 o -11 2 1 43.33 61.72 20.28 o -10 2 1 562.03 589.66 24.29 o -9 2 1 3923.94 3991.92 83.64 o -8 2 1 1349.98 1356.17 34.94 o -7 2 1 16626.39 17171.39 329.07 o -6 2 1 5274.57 5382.03 120.25 o -5 2 1 4076.00 3986.76 80.02 o -4 2 1 24528.16 25163.98 522.12 o -3 2 1 13184.18 13857.52 262.69 o -2 2 1 35907.10 37496.37 705.28 o -1 2 1 75118.16 72497.09 1846.03 o 0 2 1 7599.88 8422.64 175.35 o 1 2 1 49695.07 52173.34 1197.74 o 2 2 1 19117.44 19876.27 375.75 o 3 2 1 3551.27 3542.55 70.39 o 4 2 1 36954.07 39247.56 739.74 o 5 2 1 8821.53 10376.80 218.34 o 6 2 1 140.38 132.68 11.20 o 7 2 1 1416.77 1420.84 35.96 o 8 2 1 234.87 244.53 15.57 o 9 2 1 1545.95 1607.89 44.82 o 10 2 1 1264.74 1168.24 42.16 o 11 2 1 2774.84 2724.91 93.33 o 12 2 1 265.38 260.98 50.61 o -13 3 1 959.06 1014.03 81.05 o -12 3 1 1952.55 2009.89 85.82 o -11 3 1 2581.19 2579.31 83.22 o -10 3 1 1340.25 1356.15 57.43 o -9 3 1 1019.89 1001.61 29.62 o -8 3 1 3171.92 3440.98 72.99 o -7 3 1 5937.95 6028.24 132.80 o -6 3 1 5236.08 4945.23 141.13 o -5 3 1 3549.18 3768.38 75.89 o -4 3 1 1376.74 1421.75 39.57 o -3 3 1 4209.53 4477.91 86.38 o -2 3 1 7515.53 7920.13 150.51 o -1 3 1 2105.04 2277.64 44.79 o 0 3 1 188.82 185.12 4.74 o 1 3 1 1836.26 1935.80 37.69 o 2 3 1 7904.79 8221.38 189.36 o 3 3 1 15240.19 15925.10 333.72 o 4 3 1 3739.94 3645.81 73.47 o 5 3 1 4928.86 5081.63 101.73 o 6 3 1 14713.54 16094.32 335.64 o 7 3 1 7539.35 7556.22 149.16 o 8 3 1 6625.85 6629.15 146.80 o 9 3 1 3306.32 3174.15 86.85 o 10 3 1 424.83 479.83 27.12 o 11 3 1 975.24 958.65 45.44 o 12 3 1 754.92 740.20 52.25 o -13 4 1 15.75 34.73 28.12 o -12 4 1 605.16 617.75 43.47 o -11 4 1 128.06 156.52 24.40 o -10 4 1 35.61 60.85 16.43 o -9 4 1 25.14 19.79 11.48 o -8 4 1 6104.55 5953.59 132.20 o -7 4 1 880.29 888.49 43.22 o -6 4 1 2.75 15.19 7.21 o -5 4 1 1237.45 1350.52 30.60 o -4 4 1 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o 3 5 1 45.73 47.26 4.74 o 4 5 1 9302.14 9589.52 183.86 o 5 5 1 16896.81 17613.21 335.33 o 6 5 1 213.00 240.42 12.86 o 7 5 1 3775.50 3702.63 127.22 o 8 5 1 296.62 311.94 22.57 o 9 5 1 126.22 104.67 18.57 o 10 5 1 3080.76 3065.97 86.58 o 11 5 1 184.47 212.77 26.33 o 12 5 1 166.46 140.04 42.05 o -13 6 1 22.48 28.97 29.19 o -12 6 1 10.03 -24.71 23.85 o -11 6 1 522.57 538.03 34.12 o -10 6 1 755.32 745.54 33.26 o -9 6 1 434.76 463.49 25.68 o -8 6 1 159.35 156.65 15.06 o -7 6 1 72.06 94.50 10.27 o -6 6 1 6294.68 6426.73 126.33 o -5 6 1 36098.87 38403.25 724.19 o -4 6 1 18556.62 19687.44 408.64 o -3 6 1 12972.91 13455.25 279.74 o -2 6 1 1282.62 1380.63 28.80 o -1 6 1 23852.86 24965.62 469.42 o 0 6 1 73427.02 75500.55 1417.17 o 1 6 1 39895.77 41874.97 786.94 o 2 6 1 24394.63 26010.75 538.40 o 3 6 1 2911.30 3093.30 61.27 o 4 6 1 689.99 708.86 18.47 o 5 6 1 4297.43 4350.79 102.55 o 6 6 1 4301.99 4366.96 100.56 o 7 6 1 84.92 96.51 13.18 o 8 6 1 73.19 65.29 16.70 o 9 6 1 1698.91 1570.23 52.76 o 10 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