#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218060.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_2218060_Fobs loop_ _publ_author_name 'Robertson, Alasdair P. M.' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; Bis(\m-disulfur dinitrido)bis[diphenyltin(IV)] ; _journal_coeditor_code BT2692 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m659 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.809 _cell_angle_beta 67.309 _cell_angle_gamma 70.471 _cell_length_a 8.9235 _cell_length_b 9.2285 _cell_length_c 9.5881 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.8291 _[local]_cod_data_source_file bt2692Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ARDW3 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 137.29 _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 7852.80 7766.21 270.74 o 2 0 0 590.09 632.91 17.49 o 3 0 0 0.75 5.80 4.68 o 4 0 0 1938.56 1894.14 38.94 o 5 0 0 2619.38 2724.53 85.93 o 6 0 0 301.31 310.77 11.79 o 7 0 0 614.79 657.68 37.86 o 8 0 0 1307.36 1449.19 27.10 o 9 0 0 320.30 301.12 29.32 o -8 1 0 1110.39 1196.45 39.27 o -7 1 0 1525.00 1539.18 49.07 o -6 1 0 313.77 327.30 18.37 o -5 1 0 2537.80 2598.04 149.52 o -4 1 0 5302.61 5434.74 343.75 o -3 1 0 11.40 8.09 2.72 o -2 1 0 511.80 514.69 15.70 o -1 1 0 5613.59 4914.84 95.40 o 0 1 0 12722.86 12766.45 422.60 o 1 1 0 7901.59 7530.71 250.71 o 2 1 0 6945.54 5551.38 635.35 o 3 1 0 1461.65 1390.89 64.45 o 4 1 0 97.03 98.56 7.24 o 5 1 0 2627.16 2660.72 159.24 o 6 1 0 537.04 547.11 14.03 o 7 1 0 516.54 562.06 30.02 o 8 1 0 1517.83 1645.40 117.40 o 9 1 0 667.38 614.47 158.37 o -8 2 0 398.29 366.49 41.75 o -7 2 0 1630.15 1795.45 36.02 o -6 2 0 477.54 502.13 42.08 o -5 2 0 2232.66 2518.28 74.35 o -4 2 0 6762.53 7486.88 281.35 o -3 2 0 336.13 341.07 27.69 o -2 2 0 76.93 82.24 6.10 o -1 2 0 407.10 407.95 13.57 o 0 2 0 13199.46 12003.35 281.79 o 1 2 0 18848.40 22717.81 622.12 o 2 2 0 138.92 126.13 6.13 o 3 2 0 1539.87 1514.21 45.94 o 4 2 0 1381.31 1417.76 53.23 o 5 2 0 407.60 412.97 14.17 o 6 2 0 737.43 703.62 30.75 o 7 2 0 148.64 147.96 14.02 o 8 2 0 1418.18 1581.19 173.57 o 9 2 0 1707.88 1753.38 152.16 o -8 3 0 12.80 6.84 5.39 o -7 3 0 303.13 340.05 23.90 o -6 3 0 242.80 262.34 11.67 o -5 3 0 2017.76 2256.01 90.31 o -4 3 0 7268.06 7352.58 202.92 o -3 3 0 3921.02 4133.00 134.42 o -2 3 0 273.57 280.47 12.86 o -1 3 0 819.30 877.69 30.92 o 0 3 0 7324.65 7018.86 360.15 o 1 3 0 12589.54 11102.47 376.62 o 2 3 0 4914.01 5356.02 130.43 o 3 3 0 1553.58 1476.41 55.77 o 4 3 0 1223.36 1216.87 88.83 o 5 3 0 51.32 58.91 10.62 o 6 3 0 876.90 860.86 20.67 o 7 3 0 58.11 51.08 9.58 o 8 3 0 550.82 692.00 139.22 o 9 3 0 1489.34 1602.46 324.47 o -7 4 0 335.93 354.43 47.46 o -6 4 0 399.94 415.63 14.63 o -5 4 0 754.52 725.81 33.13 o -4 4 0 4498.35 4912.88 227.41 o -3 4 0 5843.22 6522.36 201.61 o -2 4 0 32.10 27.74 4.85 o -1 4 0 144.20 155.19 7.33 o 0 4 0 120.39 134.32 13.13 o 1 4 0 12001.25 11266.10 525.87 o 2 4 0 8563.99 9159.75 539.42 o 3 4 0 337.85 279.45 16.99 o 4 4 0 1610.66 1683.84 32.88 o 5 4 0 107.41 120.47 24.87 o 6 4 0 0.33 1.98 3.21 o 7 4 0 174.10 138.82 24.06 o 8 4 0 364.65 351.37 67.11 o 9 4 0 1656.68 1755.22 250.36 o -7 5 0 15.41 8.39 3.88 o -6 5 0 1071.18 1027.25 131.66 o -5 5 0 821.50 900.53 39.79 o -4 5 0 2290.89 2425.45 44.36 o -3 5 0 4138.06 4260.05 72.39 o -2 5 0 914.00 955.53 32.44 o -1 5 0 271.88 255.71 10.91 o 0 5 0 65.96 89.21 15.87 o 1 5 0 2858.82 2928.90 95.95 o 2 5 0 2379.08 2399.74 115.54 o 3 5 0 951.63 913.40 39.65 o 4 5 0 2968.36 3201.43 124.86 o 5 5 0 1452.80 1442.81 62.60 o 6 5 0 48.83 52.74 14.03 o 7 5 0 4.74 10.29 9.99 o 8 5 0 1.71 1.96 7.15 o 9 5 0 945.68 840.20 118.44 o -6 6 0 196.24 115.22 47.98 o -5 6 0 118.19 105.09 29.26 o -4 6 0 1315.84 1361.70 38.18 o -3 6 0 4886.63 5196.19 55.00 o -2 6 0 2284.91 2358.91 73.86 o -1 6 0 303.59 302.37 18.31 o 0 6 0 399.15 438.52 21.77 o 1 6 0 1301.39 1272.45 47.21 o 2 6 0 3668.45 4078.79 74.52 o 3 6 0 832.23 835.84 64.90 o 4 6 0 767.57 753.29 30.86 o 5 6 0 1930.22 1840.15 50.29 o 6 6 0 507.05 504.02 95.86 o 7 6 0 60.60 54.32 12.26 o 8 6 0 2.05 4.39 6.51 o -5 7 0 74.91 41.34 16.10 o -4 7 0 477.71 472.11 54.41 o -3 7 0 3356.06 3522.03 84.03 o -2 7 0 2647.31 2835.28 62.24 o -1 7 0 557.22 607.90 36.72 o 0 7 0 161.57 174.41 34.14 o 1 7 0 89.34 95.48 19.88 o 2 7 0 743.68 783.31 31.71 o 3 7 0 785.61 834.23 31.32 o 4 7 0 467.29 522.91 47.61 o 5 7 0 1992.44 1985.84 60.22 o 6 7 0 1113.39 971.82 94.19 o 7 7 0 100.14 88.04 22.50 o 8 7 0 116.41 88.78 20.52 o -4 8 0 166.66 91.43 41.44 o -3 8 0 1292.43 1336.84 143.36 o -2 8 0 2332.90 2269.32 237.03 o -1 8 0 822.10 794.86 33.65 o 0 8 0 132.54 155.44 34.45 o 1 8 0 295.85 335.67 54.95 o 2 8 0 184.95 208.84 49.30 o 3 8 0 361.54 360.67 88.71 o 4 8 0 241.78 215.24 58.52 o 5 8 0 1688.78 1582.65 172.40 o 6 8 0 1045.31 1017.30 111.64 o 7 8 0 239.27 195.92 49.64 o -2 9 0 1433.75 1443.98 154.13 o -1 9 0 571.00 531.88 123.14 o 0 9 0 545.88 554.36 123.64 o 1 9 0 1146.33 1151.46 197.97 o 2 9 0 0.14 8.04 6.66 o 3 9 0 412.32 377.86 84.33 o 4 9 0 327.46 319.13 67.89 o 5 9 0 547.96 450.00 120.09 o -4 -9 1 582.51 556.95 65.70 o -3 -9 1 2676.17 2485.38 261.08 o -2 -9 1 1138.92 1077.84 117.36 o -1 -9 1 92.96 81.64 23.81 o 0 -9 1 6.08 6.81 6.55 o 1 -9 1 197.91 198.05 52.00 o -6 -8 1 4.80 5.01 8.97 o -5 -8 1 87.35 92.79 23.77 o -4 -8 1 474.43 383.69 115.64 o -3 -8 1 2543.75 2553.54 104.78 o -2 -8 1 2517.55 2597.46 67.60 o -1 -8 1 677.22 757.79 34.63 o 0 -8 1 59.12 65.54 11.54 o 1 -8 1 59.43 62.80 13.44 o 2 -8 1 1237.82 1289.50 136.74 o 3 -8 1 297.39 317.69 49.67 o -7 -7 1 809.90 798.22 97.07 o -6 -7 1 267.20 268.91 53.12 o -5 -7 1 15.84 8.41 8.86 o -4 -7 1 480.88 437.29 35.50 o -3 -7 1 2777.57 2670.10 87.59 o -2 -7 1 4577.06 4569.33 33.34 o -1 -7 1 359.05 407.61 39.40 o 0 -7 1 301.84 342.12 69.17 o 1 -7 1 216.47 239.01 41.46 o 2 -7 1 539.81 547.21 28.47 o 3 -7 1 426.29 411.63 23.55 o 4 -7 1 295.88 232.96 71.73 o 5 -7 1 869.59 801.77 90.66 o -8 -6 1 349.41 281.35 71.59 o -7 -6 1 1982.46 2120.68 228.09 o -6 -6 1 696.93 804.08 41.42 o -5 -6 1 110.14 99.20 23.15 o -4 -6 1 16.19 19.73 5.02 o -3 -6 1 1181.01 1225.12 61.85 o -2 -6 1 5108.71 5399.64 234.71 o -1 -6 1 1662.58 1721.85 57.73 o 0 -6 1 1245.49 1330.32 50.47 o 1 -6 1 1000.37 962.98 51.02 o 2 -6 1 9.23 12.47 3.75 o 3 -6 1 995.60 982.03 33.55 o 4 -6 1 233.98 154.41 34.93 o 5 -6 1 473.31 484.13 54.32 o 6 -6 1 1429.56 1438.77 152.24 o -8 -5 1 233.31 211.54 47.50 o -7 -5 1 1764.94 1647.88 68.25 o -6 -5 1 2867.59 3082.41 80.76 o -5 -5 1 257.73 257.97 21.02 o -4 -5 1 5.67 7.70 5.28 o -3 -5 1 1385.41 1343.96 49.68 o -2 -5 1 5799.76 6075.13 300.56 o -1 -5 1 4491.56 4808.44 149.01 o 0 -5 1 1043.84 1078.44 43.63 o 1 -5 1 934.71 964.09 31.67 o 2 -5 1 19.60 23.12 4.41 o 3 -5 1 123.91 110.99 18.78 o 4 -5 1 20.03 19.40 5.86 o 5 -5 1 337.84 341.46 15.42 o 6 -5 1 2076.62 2272.61 237.18 o -8 -4 1 207.81 184.24 43.28 o -7 -4 1 2098.35 2288.46 65.70 o -6 -4 1 4320.86 4636.63 99.51 o -5 -4 1 623.75 628.31 30.11 o -4 -4 1 122.79 107.11 24.16 o -3 -4 1 80.36 87.18 18.26 o -2 -4 1 4796.72 4986.85 197.95 o -1 -4 1 8807.84 9957.45 521.30 o 0 -4 1 1412.45 1449.43 43.93 o 1 -4 1 1548.62 1607.65 25.68 o 2 -4 1 887.81 852.78 14.76 o 3 -4 1 138.17 147.86 7.18 o 4 -4 1 109.14 107.59 14.42 o 5 -4 1 343.40 344.85 29.51 o 6 -4 1 995.47 1040.13 43.32 o 7 -4 1 2739.74 2705.64 277.66 o -9 -3 1 286.96 180.97 57.40 o -8 -3 1 430.45 291.44 111.26 o -7 -3 1 1611.19 1616.89 95.41 o -6 -3 1 2476.25 2469.76 186.15 o -5 -3 1 2457.71 2483.70 182.51 o -4 -3 1 422.29 417.32 13.96 o -3 -3 1 378.80 368.20 17.37 o -2 -3 1 1132.73 1010.98 39.70 o -1 -3 1 9553.13 9454.61 817.11 o 0 -3 1 2618.90 2585.33 186.95 o 1 -3 1 1160.47 1160.29 43.56 o 2 -3 1 4797.79 4830.52 104.72 o 3 -3 1 619.94 664.66 12.02 o 4 -3 1 116.82 105.81 9.25 o 5 -3 1 5.68 4.37 1.84 o 6 -3 1 2461.46 2701.00 105.20 o 7 -3 1 1726.40 1817.70 45.39 o -9 -2 1 21.91 7.34 4.72 o -8 -2 1 300.70 291.67 46.90 o -7 -2 1 289.33 319.32 35.04 o -6 -2 1 5592.06 5690.06 303.71 o -5 -2 1 7370.82 7958.41 308.16 o -4 -2 1 40.75 38.85 6.74 o -3 -2 1 366.37 326.35 27.94 o -2 -2 1 228.51 251.17 10.96 o -1 -2 1 7802.56 7554.72 293.10 o 0 -2 1 2570.95 2743.44 67.78 o 1 -2 1 726.15 686.84 17.86 o 2 -2 1 7552.07 7979.25 135.12 o 3 -2 1 2215.40 2111.98 45.17 o 4 -2 1 199.07 190.18 6.66 o 5 -2 1 231.60 243.11 11.30 o 6 -2 1 43.15 57.50 16.02 o 7 -2 1 2697.40 2783.81 39.59 o 8 -2 1 1939.24 2036.21 212.46 o -9 -1 1 154.25 171.83 16.12 o -8 -1 1 98.75 86.86 17.87 o -7 -1 1 161.46 168.90 15.65 o -6 -1 1 3567.80 3658.03 72.23 o -5 -1 1 7474.84 6928.59 219.97 o -4 -1 1 4997.58 5299.80 119.78 o -3 -1 1 1329.26 1341.62 64.40 o -2 -1 1 910.31 877.70 43.42 o -1 -1 1 11684.59 11408.65 586.98 o 0 -1 1 2411.04 2450.13 59.48 o 1 -1 1 17.98 20.58 2.35 o 2 -1 1 4225.81 4336.22 70.00 o 3 -1 1 3534.34 3502.55 65.15 o 4 -1 1 995.60 1035.23 32.44 o 5 -1 1 1359.31 1469.70 46.17 o 6 -1 1 196.81 208.99 9.44 o 7 -1 1 1810.47 2054.01 134.66 o 8 -1 1 2004.33 2296.42 47.73 o -9 0 1 274.89 239.70 66.49 o -8 0 1 134.51 94.22 29.52 o -7 0 1 48.19 42.69 8.35 o -6 0 1 1486.23 1535.97 51.21 o -5 0 1 7984.99 8154.10 264.68 o -4 0 1 1847.10 1573.16 80.66 o -3 0 1 356.06 297.55 19.57 o -2 0 1 8040.58 6961.12 138.66 o -1 0 1 0.83 8.08 2.78 o 0 0 1 3258.11 2925.90 162.31 o 1 0 1 4424.75 4506.76 121.22 o 2 0 1 2519.84 2490.59 38.69 o 3 0 1 11823.68 11658.88 227.82 o 4 0 1 2631.98 2394.94 59.32 o 5 0 1 231.03 175.03 13.78 o 6 0 1 755.10 758.83 18.17 o 7 0 1 302.22 340.36 16.73 o 8 0 1 2458.98 2715.01 46.57 o -9 1 1 797.52 887.32 95.21 o -8 1 1 54.48 45.38 14.30 o -7 1 1 59.78 50.89 8.68 o -6 1 1 967.75 933.29 21.26 o -5 1 1 4775.17 4687.96 180.61 o -4 1 1 3123.36 2871.55 263.51 o -3 1 1 2064.40 1957.00 57.30 o -2 1 1 1309.92 1214.89 32.63 o -1 1 1 2227.72 2193.75 129.69 o 0 1 1 510.20 560.24 25.06 o 1 1 1 1133.93 1135.85 75.80 o 2 1 1 1626.63 1650.37 36.17 o 3 1 1 13619.23 12622.43 564.86 o 4 1 1 2922.25 2555.32 59.72 o 5 1 1 2248.24 2316.75 70.35 o 6 1 1 2021.66 2077.45 64.79 o 7 1 1 215.17 206.87 11.87 o 8 1 1 2234.87 2426.21 104.43 o 9 1 1 473.64 456.80 110.67 o -8 2 1 474.40 444.64 50.12 o -7 2 1 39.38 47.42 13.22 o -6 2 1 62.38 56.71 11.25 o -5 2 1 2459.62 2621.90 115.62 o -4 2 1 7299.23 7760.26 255.67 o -3 2 1 2060.97 2153.88 109.33 o -2 2 1 1687.17 1656.09 61.81 o -1 2 1 3324.17 3340.29 82.33 o 0 2 1 4437.57 4128.51 285.49 o 1 2 1 48.00 48.78 3.27 o 2 2 1 29.88 36.05 3.65 o 3 2 1 4244.87 4430.85 88.25 o 4 2 1 7580.53 8040.03 176.41 o 5 2 1 2556.12 2762.64 107.09 o 6 2 1 2087.23 2165.43 77.48 o 7 2 1 411.72 398.47 13.87 o 8 2 1 785.32 742.42 40.01 o 9 2 1 1090.01 1030.82 104.01 o 10 2 1 541.59 378.76 136.42 o -8 3 1 531.93 557.97 65.95 o -7 3 1 56.07 58.32 19.87 o -6 3 1 1.57 0.52 1.86 o -5 3 1 587.95 612.39 26.36 o -4 3 1 3492.64 3818.23 136.19 o -3 3 1 1992.83 1902.73 100.75 o -2 3 1 3543.76 3630.22 98.80 o -1 3 1 5934.55 6043.85 305.32 o 0 3 1 114.24 67.81 11.61 o 1 3 1 54.30 77.45 15.79 o 2 3 1 165.36 179.20 8.70 o 3 3 1 2775.11 2944.76 60.99 o 4 3 1 9044.23 9744.64 395.93 o 5 3 1 3656.58 3774.08 123.67 o 6 3 1 2476.99 2517.78 94.61 o 7 3 1 416.93 486.13 17.38 o 8 3 1 187.97 174.16 27.23 o 9 3 1 688.25 738.52 102.10 o 10 3 1 214.20 94.00 60.09 o -7 4 1 3.68 5.71 4.74 o -6 4 1 31.20 23.50 5.75 o -5 4 1 54.21 50.02 8.31 o -4 4 1 2180.78 2116.19 100.63 o -3 4 1 1592.07 1545.45 44.38 o -2 4 1 1407.45 1457.69 54.46 o -1 4 1 5704.84 5946.75 129.97 o 0 4 1 4399.77 4526.26 183.44 o 1 4 1 351.30 352.34 33.16 o 2 4 1 44.75 44.94 3.70 o 3 4 1 2225.98 2336.78 78.71 o 4 4 1 5588.58 5773.65 186.43 o 5 4 1 4129.40 4098.75 161.75 o 6 4 1 1186.94 1156.47 35.06 o 7 4 1 1290.78 1306.16 60.71 o 8 4 1 125.84 130.80 22.34 o 9 4 1 472.10 441.60 111.90 o 10 4 1 71.03 46.11 29.63 o -7 5 1 473.57 445.66 54.95 o -6 5 1 381.70 369.42 43.99 o -5 5 1 3.64 2.72 4.55 o -4 5 1 769.76 773.45 22.34 o -3 5 1 1608.61 1671.96 99.12 o -2 5 1 1353.11 1387.61 39.57 o -1 5 1 2148.06 993.59 24.08 o 0 5 1 3648.56 3554.40 142.72 o 1 5 1 1140.86 1099.40 43.85 o 2 5 1 239.85 245.98 13.52 o 3 5 1 49.61 50.92 7.22 o 4 5 1 3572.74 3868.41 122.39 o 5 5 1 4041.54 4360.80 72.62 o 6 5 1 595.69 536.54 17.22 o 7 5 1 1802.03 1848.38 53.49 o 8 5 1 537.24 515.86 30.07 o 9 5 1 5.73 8.52 7.61 o -6 6 1 135.87 106.42 44.13 o -5 6 1 116.00 99.42 32.61 o -4 6 1 0.02 0.41 1.75 o -3 6 1 698.92 720.62 24.49 o -2 6 1 252.39 250.55 16.73 o -1 6 1 2122.92 2148.03 46.88 o 0 6 1 6145.71 5936.37 347.40 o 1 6 1 2010.38 1881.20 31.59 o 2 6 1 153.89 122.37 25.05 o 3 6 1 230.76 223.67 9.69 o 4 6 1 1058.79 1037.49 96.33 o 5 6 1 2850.15 2860.21 243.67 o 6 6 1 1746.38 1757.60 125.60 o 7 6 1 1551.96 1658.33 55.51 o 8 6 1 629.69 650.92 75.37 o 9 6 1 1.91 0.29 7.99 o -5 7 1 453.63 454.02 52.72 o -4 7 1 277.34 236.33 69.32 o -3 7 1 155.23 121.70 30.63 o -2 7 1 403.68 390.35 13.21 o -1 7 1 756.36 766.15 34.36 o 0 7 1 3799.59 4029.93 172.16 o 1 7 1 3697.87 3915.13 168.52 o 2 7 1 681.82 695.93 68.31 o 3 7 1 286.83 250.94 48.86 o 4 7 1 216.48 211.63 20.18 o 5 7 1 1533.12 1522.68 30.29 o 6 7 1 1263.01 1187.04 41.34 o 7 7 1 878.16 926.55 39.34 o 8 7 1 970.45 1029.62 113.82 o -4 8 1 697.98 549.51 103.51 o -3 8 1 69.39 58.30 18.41 o -2 8 1 129.26 112.45 42.58 o -1 8 1 723.13 743.00 32.63 o 0 8 1 3569.91 3466.44 71.16 o 1 8 1 1916.15 1975.00 57.75 o 2 8 1 549.37 466.39 88.97 o 3 8 1 453.26 446.73 26.49 o 4 8 1 23.69 19.59 11.43 o 5 8 1 471.00 412.28 98.38 o 6 8 1 722.16 594.07 96.59 o 7 8 1 351.93 340.44 89.63 o 8 8 1 764.29 815.50 92.14 o -2 9 1 19.58 13.79 2.98 o -1 9 1 93.67 84.37 25.34 o 0 9 1 583.50 478.78 121.62 o 1 9 1 2314.10 2289.76 241.56 o 2 9 1 2277.94 2120.41 67.59 o 3 9 1 432.31 469.23 55.60 o 4 9 1 213.10 200.42 52.97 o 5 9 1 153.33 139.61 36.71 o 6 9 1 772.61 614.94 71.06 o 0 10 1 236.01 216.18 42.21 o 1 10 1 1723.47 1786.18 193.06 o 2 10 1 1305.78 1344.55 144.57 o 3 10 1 669.62 526.82 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