#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206858.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_2206858_Fobs loop_ _publ_author_name 'Hong, Min' 'Yin, Han-Dong' 'Wang, Da-Qi' _publ_section_title ; Bis(\m-3-nitrobenzoato)-1:2\k^2^O:O';3:4\k^2^O:O'-bis(3-nitrobenzoato)-1\k^2^O,O';3\k^2^O,O'-di-\m~3~-oxo-1:2:4\k^3^O;2:3:4\k^3^O-tetrakis[di-n-butyltin(IV)] ; _journal_coeditor_code BR6213 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2008 _journal_page_last m2010 _journal_volume 61 _journal_year 2005 _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 94.903 _cell_angle_gamma 90.000 _cell_length_a 11.7885 _cell_length_b 11.6149 _cell_length_c 25.3011 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file br6213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041001b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.26 _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 97917.73 103295.39 1530.57 o 2 0 0 45861.71 48076.73 745.09 o 3 0 0 16239.10 16400.51 243.75 o 4 0 0 189.25 130.62 35.28 o 5 0 0 372.11 319.33 55.48 o 6 0 0 3012.81 2995.59 126.60 o 7 0 0 2185.39 2336.08 127.14 o 8 0 0 787.03 1233.89 118.73 o 9 0 0 3877.85 3921.85 252.01 o 10 0 0 1904.42 1720.59 194.46 o 11 0 0 907.50 805.71 189.98 o 12 0 0 3.76 -112.30 112.30 o 13 0 0 585.32 877.83 212.32 o 1 1 0 663.41 735.90 24.35 o 2 1 0 11065.25 11807.31 175.32 o 3 1 0 65.12 16.40 23.81 o 4 1 0 6559.37 6283.54 120.05 o 5 1 0 8183.61 7867.27 151.11 o 6 1 0 8956.87 9323.92 180.53 o 7 1 0 25487.76 25560.08 354.21 o 8 1 0 10668.42 9977.56 217.69 o 9 1 0 5145.37 5140.15 164.05 o 10 1 0 2665.85 2514.36 129.61 o 11 1 0 2170.31 2265.58 167.59 o 12 1 0 556.28 626.48 132.12 o 13 1 0 462.52 398.28 128.38 o 0 2 0 3390.65 3888.39 79.97 o 1 2 0 11389.15 12605.01 121.05 o 2 2 0 1451.92 1546.95 63.40 o 3 2 0 3349.56 3483.03 81.98 o 4 2 0 27220.73 27783.16 322.00 o 5 2 0 36703.41 36185.98 411.69 o 6 2 0 13255.15 13320.07 276.25 o 7 2 0 1234.73 1293.28 81.33 o 8 2 0 46.61 -29.29 56.21 o 9 2 0 4911.24 4755.66 158.98 o 10 2 0 4690.68 4647.82 167.03 o 11 2 0 3876.27 3482.96 158.26 o 12 2 0 2663.51 2856.56 185.59 o 13 2 0 233.28 130.17 105.30 o 1 3 0 13954.70 13741.08 205.70 o 2 3 0 46.68 3.52 23.57 o 3 3 0 23.34 13.83 24.94 o 4 3 0 8.08 74.04 56.55 o 5 3 0 11922.86 12187.25 204.51 o 6 3 0 13332.37 12139.23 274.95 o 7 3 0 10396.05 9956.11 207.41 o 8 3 0 10567.78 10698.20 229.66 o 9 3 0 5061.85 5202.71 168.71 o 10 3 0 1106.64 1159.82 110.36 o 11 3 0 367.90 305.38 81.57 o 12 3 0 163.48 82.34 75.44 o 13 3 0 0.06 -84.72 84.72 o 0 4 0 54475.35 54576.92 937.72 o 1 4 0 27643.87 28668.35 313.58 o 2 4 0 16454.84 17313.21 185.50 o 3 4 0 4374.83 4249.00 104.08 o 4 4 0 573.16 616.51 59.49 o 5 4 0 830.85 523.81 68.42 o 6 4 0 776.39 785.96 77.93 o 7 4 0 48.45 6.16 47.58 o 8 4 0 560.14 402.43 70.72 o 9 4 0 460.93 275.49 68.87 o 10 4 0 1220.06 1344.03 118.27 o 11 4 0 21.18 18.78 65.32 o 12 4 0 81.88 84.99 85.61 o 13 4 0 616.71 842.27 146.01 o 1 5 0 9183.65 8473.35 146.27 o 2 5 0 14532.58 13380.34 312.10 o 3 5 0 13947.82 15381.49 190.34 o 4 5 0 22237.93 23752.63 320.87 o 5 5 0 3505.82 3357.78 117.19 o 6 5 0 1908.31 1887.27 96.76 o 7 5 0 308.59 242.98 64.82 o 8 5 0 2.74 -41.84 41.84 o 9 5 0 412.44 376.43 81.79 o 10 5 0 924.65 997.67 111.94 o 11 5 0 950.77 1115.43 120.16 o 12 5 0 2281.02 2674.79 156.93 o 13 5 0 1107.32 1332.46 143.80 o 0 6 0 2708.57 2812.71 170.53 o 1 6 0 3827.78 3954.84 106.53 o 2 6 0 2994.83 3063.78 92.90 o 3 6 0 9960.60 9724.14 153.24 o 4 6 0 12944.10 14184.47 327.55 o 5 6 0 12455.17 12389.54 233.13 o 6 6 0 3909.14 3816.49 134.58 o 7 6 0 451.55 524.23 74.51 o 8 6 0 0.25 26.39 74.03 o 9 6 0 1880.65 1973.85 126.23 o 10 6 0 1681.44 1901.02 140.80 o 11 6 0 1459.94 1619.72 140.94 o 12 6 0 823.81 928.42 124.99 o 1 7 0 2994.69 2952.70 103.64 o 2 7 0 3329.57 3435.52 114.45 o 3 7 0 916.58 1063.59 65.77 o 4 7 0 0.05 -8.19 41.63 o 5 7 0 2194.06 2071.88 104.48 o 6 7 0 6005.98 5939.95 212.18 o 7 7 0 4561.77 4503.35 178.20 o 8 7 0 9948.50 9727.47 241.99 o 9 7 0 3772.80 3559.34 157.77 o 10 7 0 1290.63 1372.72 128.56 o 11 7 0 46.37 -31.31 70.28 o 12 7 0 0.71 -14.16 80.11 o 0 8 0 7906.15 6878.31 298.44 o 1 8 0 9328.47 8659.92 182.21 o 2 8 0 5518.39 5456.00 148.22 o 3 8 0 1400.24 1548.91 90.16 o 4 8 0 240.26 231.17 51.01 o 5 8 0 121.29 99.63 56.97 o 6 8 0 387.52 388.15 79.68 o 7 8 0 7.45 -54.14 55.55 o 8 8 0 156.64 136.11 106.52 o 9 8 0 113.55 84.53 71.44 o 10 8 0 22.11 -6.00 77.59 o 11 8 0 7.54 87.03 82.01 o 1 9 0 2639.10 2713.16 151.59 o 2 9 0 7095.64 6695.74 228.62 o 3 9 0 6714.36 6272.43 174.69 o 4 9 0 5883.88 5846.35 211.19 o 5 9 0 569.16 613.19 88.67 o 6 9 0 41.99 5.27 57.02 o 7 9 0 417.18 226.91 76.81 o 8 9 0 603.85 499.85 93.93 o 9 9 0 31.42 -12.62 70.63 o 10 9 0 79.01 87.39 82.71 o 0 10 0 77.49 25.67 97.34 o 1 10 0 28.65 -67.31 67.31 o 2 10 0 90.41 26.55 73.56 o 3 10 0 641.98 781.26 92.28 o 4 10 0 454.64 578.87 79.43 o 5 10 0 210.88 245.86 86.68 o 6 10 0 210.99 449.24 112.76 o 7 10 0 9.74 122.55 94.65 o 8 10 0 79.71 504.40 118.27 o 9 10 0 58.98 245.91 104.03 o 1 11 0 398.40 496.67 107.56 o 2 11 0 982.07 1179.64 108.48 o 3 11 0 1677.48 1915.44 128.19 o 4 11 0 557.82 571.73 84.55 o 5 11 0 73.97 81.80 93.38 o 6 11 0 378.13 428.03 121.80 o 7 11 0 1897.56 2071.21 191.43 o 8 11 0 1038.16 1017.29 245.69 o 0 12 0 100.25 -15.85 118.55 o 1 12 0 33.92 199.21 103.33 o 2 12 0 24.46 122.72 76.38 o 3 12 0 0.03 112.65 80.90 o 4 12 0 7.50 1.97 74.80 o 5 12 0 34.98 -18.77 96.05 o 6 12 0 2.21 -81.38 81.38 o 1 13 0 713.79 765.62 147.76 o 2 13 0 1892.05 2287.61 162.76 o 3 13 0 1119.85 1493.42 138.80 o 4 13 0 382.40 406.95 117.65 o -13 1 1 76.67 38.68 117.98 o -12 1 1 19.10 -0.94 81.18 o -11 1 1 1442.27 1448.38 190.99 o -10 1 1 3495.07 3624.71 191.53 o -9 1 1 3260.45 3486.24 157.70 o -8 1 1 3316.26 3322.96 125.69 o -7 1 1 346.12 537.74 69.16 o -6 1 1 10088.43 10559.60 244.89 o -5 1 1 9821.72 9189.75 163.83 o -4 1 1 9780.67 8607.75 144.19 o -3 1 1 114.82 98.29 23.35 o -2 1 1 1146.79 1351.16 42.19 o -1 1 1 17303.34 18980.64 190.62 o 0 1 1 12175.33 13739.28 263.39 o 1 1 1 47760.05 52489.18 410.26 o 2 1 1 7589.71 7416.35 79.71 o 3 1 1 6332.05 7150.04 87.44 o 4 1 1 2885.52 2625.51 65.59 o 5 1 1 9839.19 9710.37 145.78 o 6 1 1 6981.18 7302.22 135.99 o 7 1 1 1699.22 1984.54 85.56 o 8 1 1 131.83 179.07 62.40 o 9 1 1 1388.01 1561.22 100.15 o 10 1 1 3148.33 3037.68 139.21 o 11 1 1 2461.02 2570.46 139.67 o 12 1 1 837.45 859.82 141.61 o 13 1 1 57.93 -59.23 84.92 o -13 2 1 6.83 -40.94 97.01 o -12 2 1 138.35 74.11 101.80 o -11 2 1 33.99 30.09 74.88 o -10 2 1 32.49 52.84 66.16 o -9 2 1 1423.95 1426.85 105.46 o -8 2 1 1748.18 1775.32 100.63 o -7 2 1 2722.19 2666.98 75.10 o -6 2 1 121.74 48.87 32.42 o -5 2 1 627.07 853.63 97.80 o -4 2 1 84.10 139.33 34.68 o -3 2 1 13676.82 14272.97 199.86 o -2 2 1 31271.43 31467.16 317.74 o -1 2 1 17178.41 18902.63 228.51 o 0 2 1 1580.24 1728.09 42.59 o 1 2 1 1758.68 1884.76 47.57 o 2 2 1 1753.27 2017.14 63.70 o 3 2 1 572.77 814.85 36.62 o 4 2 1 444.02 389.50 41.98 o 5 2 1 135.60 147.69 65.54 o 6 2 1 3.47 -13.60 37.13 o 7 2 1 2837.30 2739.95 109.74 o 8 2 1 1908.15 1835.35 100.27 o 9 2 1 1740.11 1888.87 130.09 o 10 2 1 126.36 192.55 67.40 o 11 2 1 10.00 -12.48 61.78 o 12 2 1 203.72 272.99 91.90 o 13 2 1 3.30 -46.05 87.83 o -13 3 1 2.50 -95.17 95.17 o -12 3 1 4.14 -84.76 84.76 o -11 3 1 708.78 798.67 107.94 o -10 3 1 2709.50 2781.74 156.69 o -9 3 1 2325.50 2354.07 121.22 o -8 3 1 1366.28 1601.67 105.47 o -7 3 1 198.59 202.61 52.98 o -6 3 1 1289.00 1081.38 77.30 o -5 3 1 5131.63 5111.69 127.66 o -4 3 1 10813.26 11129.76 184.74 o -3 3 1 4532.83 4344.76 71.12 o -2 3 1 13097.97 14322.87 132.15 o -1 3 1 9650.54 10506.21 120.03 o 0 3 1 134080.14 143372.64 1647.96 o 1 3 1 30089.47 30848.08 277.00 o 2 3 1 6816.48 6714.94 86.51 o 3 3 1 754.72 774.84 40.15 o 4 3 1 4374.91 4816.36 113.22 o 5 3 1 11911.98 11559.33 197.84 o 6 3 1 6383.94 5962.08 172.95 o 7 3 1 1603.62 1495.37 90.46 o 8 3 1 29.61 82.86 56.58 o 9 3 1 905.80 916.07 93.01 o 10 3 1 1497.46 1571.56 123.40 o 11 3 1 1514.85 1719.83 139.69 o 12 3 1 40.23 9.52 79.79 o 13 3 1 1.40 -69.63 93.27 o -13 4 1 944.54 1119.88 165.06 o -12 4 1 1896.45 2205.14 150.86 o -11 4 1 1437.45 1535.31 133.00 o -10 4 1 382.75 274.29 79.53 o -9 4 1 358.11 446.75 78.37 o -8 4 1 21.05 -24.82 48.89 o -7 4 1 250.52 281.55 61.71 o -6 4 1 670.00 666.18 71.78 o -5 4 1 56.94 -37.26 44.59 o -4 4 1 3649.12 3689.31 105.54 o -3 4 1 18274.32 20282.22 212.98 o -2 4 1 8033.38 8618.87 102.81 o -1 4 1 5222.88 5979.73 95.20 o 0 4 1 678.27 655.11 61.54 o 1 4 1 510.37 491.20 55.88 o 2 4 1 23503.05 23059.59 206.62 o 3 4 1 5934.43 5968.41 125.94 o 4 4 1 13368.03 13045.49 210.22 o 5 4 1 7530.24 7207.07 161.21 o 6 4 1 809.95 640.60 71.66 o 7 4 1 672.11 561.05 71.41 o 8 4 1 0.05 -44.00 44.00 o 9 4 1 0.37 -47.38 47.38 o 10 4 1 47.30 -56.01 57.79 o 11 4 1 119.72 34.11 69.14 o 12 4 1 188.32 207.42 87.45 o 13 4 1 520.53 506.67 106.73 o -13 5 1 39.09 65.61 96.60 o -12 5 1 86.74 176.79 94.25 o -11 5 1 2308.84 2319.83 173.28 o -10 5 1 1977.60 1986.96 131.68 o -9 5 1 1426.94 1335.27 116.03 o -8 5 1 0.71 -45.21 45.21 o -7 5 1 2138.10 2073.55 106.59 o -6 5 1 9903.22 9440.21 202.09 o -5 5 1 28047.22 27703.24 367.63 o -4 5 1 28420.84 29973.83 373.62 o -3 5 1 18245.14 17645.29 333.90 o -2 5 1 8578.87 7854.57 121.74 o -1 5 1 25.53 18.30 35.57 o 0 5 1 105.41 206.30 49.41 o 1 5 1 2542.45 2960.58 85.25 o 2 5 1 442.01 575.84 52.54 o 3 5 1 1126.30 1375.78 60.41 o 4 5 1 2964.37 3530.22 205.63 o 5 5 1 13995.11 14006.43 242.48 o 6 5 1 9828.31 9730.61 206.34 o 7 5 1 2205.65 2084.21 105.38 o 8 5 1 347.63 212.30 64.16 o 9 5 1 1916.74 1742.94 118.87 o 10 5 1 2067.20 2148.17 128.68 o 11 5 1 2287.43 1986.11 132.46 o 12 5 1 1636.46 1862.84 155.72 o -12 6 1 14.97 -9.12 78.40 o -11 6 1 119.66 115.75 80.52 o -10 6 1 232.71 180.22 78.60 o -9 6 1 2605.78 2360.96 130.18 o -8 6 1 5338.92 5048.31 169.74 o -7 6 1 8070.04 7461.94 214.74 o -6 6 1 5754.85 5247.27 178.46 o -5 6 1 3017.67 3172.31 125.69 o -4 6 1 99.89 420.68 170.83 o -3 6 1 123.21 235.39 90.34 o -2 6 1 2044.14 1920.73 192.82 o -1 6 1 1149.96 1075.09 76.43 o 0 6 1 583.34 666.19 75.30 o 1 6 1 3324.21 3834.40 285.57 o 2 6 1 289.39 365.61 66.22 o 3 6 1 152.41 157.66 60.29 o 4 6 1 116.51 147.10 74.77 o 5 6 1 5059.01 4968.17 146.34 o 6 6 1 7790.46 7546.70 187.14 o 7 6 1 8207.74 8008.33 203.42 o 8 6 1 5036.05 4586.34 164.05 o 9 6 1 5280.39 5342.72 185.42 o 10 6 1 1535.82 1813.03 139.86 o 11 6 1 35.87 5.84 69.35 o 12 6 1 21.23 60.28 85.52 o -12 7 1 90.91 101.65 84.89 o -11 7 1 5.36 -62.52 62.52 o -10 7 1 308.78 224.06 79.94 o -9 7 1 672.44 747.31 100.88 o -8 7 1 1634.28 1998.73 127.36 o -7 7 1 235.87 230.47 72.29 o -6 7 1 176.99 316.36 68.97 o -5 7 1 358.46 509.89 71.72 o -4 7 1 595.55 548.60 120.47 o -3 7 1 2801.71 2573.54 91.60 o -2 7 1 2726.91 2409.08 144.93 o -1 7 1 11677.79 12318.73 208.41 o 0 7 1 10815.80 11092.55 260.72 o 1 7 1 18793.79 18122.42 271.61 o 2 7 1 5968.37 5684.44 146.80 o 3 7 1 1540.36 1400.75 66.88 o 4 7 1 160.42 82.00 47.33 o 5 7 1 301.88 160.64 55.97 o 6 7 1 41.47 48.52 51.67 o 7 7 1 1397.00 1660.05 119.64 o 8 7 1 11.68 156.37 69.14 o 9 7 1 0.83 109.12 76.52 o 10 7 1 65.00 110.54 71.23 o 11 7 1 17.90 -70.66 70.66 o -11 8 1 2109.57 2314.74 154.95 o -10 8 1 1205.32 1367.18 192.17 o -9 8 1 38.92 0.97 64.30 o -8 8 1 55.56 -35.74 63.43 o -7 8 1 679.64 548.22 87.84 o -6 8 1 98.00 81.66 67.46 o -5 8 1 1428.56 1422.18 99.63 o -4 8 1 2379.95 2050.90 104.17 o -3 8 1 9587.07 9343.37 166.72 o -2 8 1 8148.93 8027.37 208.57 o -1 8 1 3822.92 3946.47 122.32 o 0 8 1 44.86 77.91 60.96 o 1 8 1 3272.37 3383.44 118.30 o 2 8 1 11475.53 11339.92 219.68 o 3 8 1 14800.05 14513.55 217.27 o 4 8 1 10610.93 10070.09 180.46 o 5 8 1 4823.95 4386.73 151.34 o 6 8 1 2293.80 2352.89 121.58 o 7 8 1 230.52 124.44 72.26 o 8 8 1 48.14 -63.06 63.06 o 9 8 1 89.76 8.20 71.15 o 10 8 1 61.52 10.82 71.93 o 11 8 1 428.62 279.97 95.06 o -10 9 1 158.04 72.66 82.42 o -9 9 1 59.46 -63.74 63.74 o -8 9 1 107.66 68.16 72.76 o -7 9 1 334.56 305.89 84.57 o -6 9 1 681.35 546.18 110.87 o -5 9 1 5061.26 4462.70 204.62 o -4 9 1 7503.53 7407.20 190.89 o -3 9 1 4044.72 3803.89 151.81 o -2 9 1 2862.30 2632.53 140.62 o -1 9 1 1433.34 1434.49 117.18 o 0 9 1 1861.69 1885.39 125.40 o 1 9 1 2865.41 2609.46 148.86 o 2 9 1 303.25 394.01 89.27 o 3 9 1 993.15 1336.96 88.56 o 4 9 1 2814.85 2919.41 106.98 o 5 9 1 3678.89 3392.13 143.72 o 6 9 1 143.13 35.03 74.16 o 7 9 1 25.85 -54.60 57.40 o 8 9 1 84.74 39.28 68.47 o 9 9 1 176.01 91.58 81.67 o 10 9 1 609.58 637.20 113.01 o -9 10 1 1940.06 1834.78 193.05 o -8 10 1 3988.39 4038.16 225.48 o -7 10 1 4578.31 4573.41 342.07 o -6 10 1 5838.09 6001.25 250.83 o -5 10 1 1247.85 1412.24 146.44 o -4 10 1 0.46 -31.99 48.35 o -3 10 1 2438.44 2573.16 131.68 o -2 10 1 2861.25 2648.93 128.47 o -1 10 1 3777.97 3314.97 174.25 o 0 10 1 2045.24 1853.41 134.54 o 1 10 1 13.05 -93.76 93.76 o 2 10 1 271.21 220.79 72.77 o 3 10 1 75.64 16.59 58.90 o 4 10 1 11.08 25.27 51.73 o 5 10 1 495.88 437.47 103.86 o 6 10 1 3764.00 3784.01 204.61 o 7 10 1 4468.65 4388.50 224.39 o 8 10 1 4405.88 4440.19 233.21 o 9 10 1 2620.09 2666.16 191.27 o -8 11 1 141.09 214.38 117.61 o -7 11 1 123.95 222.82 106.39 o -6 11 1 739.48 565.27 127.75 o -5 11 1 1007.42 912.16 208.40 o -4 11 1 2737.50 2522.55 147.96 o -3 11 1 3015.07 3201.61 145.82 o -2 11 1 2645.24 2614.76 130.37 o -1 11 1 2826.75 2465.90 165.52 o 0 11 1 4159.51 3653.75 231.58 o 1 11 1 3064.17 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