#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219405.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_2219405_Fobs loop_ _publ_author_name 'Poplaukhin, Pavel' 'Tiekink, Edward R. T.' _publ_section_title ; (\m-Piperazine-1,4-dicarbodithioato-\k^4^S,S':S'',S''')bis[triphenyltin(IV)] dichloromethane solvate ; _journal_coeditor_code NG2481 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1177 _journal_volume 64 _journal_year 2008 _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 90.379 _cell_angle_gamma 90.000 _cell_length_a 14.6810 _cell_length_b 10.7576 _cell_length_c 13.4702 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file ng2481Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _110' _shelx_refln_list_code 4 _shelx_F_calc_maximum 342.73 _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 17451.55 17273.26 141.72 o 3 0 0 20227.96 18500.57 196.74 o 4 0 0 42513.32 39347.81 455.73 o 5 0 0 1061.92 846.34 34.51 o 6 0 0 25367.13 25281.17 339.45 o 7 0 0 2233.70 1922.96 106.67 o 8 0 0 32101.76 30743.19 1149.80 o 9 0 0 19606.19 19156.64 345.19 o 10 0 0 159.37 102.27 16.82 o 11 0 0 2340.50 1662.64 253.23 o 12 0 0 66.89 16.45 26.79 o 13 0 0 278.14 436.11 63.97 o 14 0 0 20.90 36.18 21.18 o 15 0 0 1848.37 1759.32 197.88 o 16 0 0 22.66 60.07 21.20 o 17 0 0 2315.58 2541.20 210.70 o 18 0 0 456.71 434.44 89.19 o 2 1 0 300.33 280.39 9.83 o 3 1 0 7806.64 7922.41 123.56 o 4 1 0 982.12 656.37 20.04 o 5 1 0 20471.14 18989.68 221.01 o 6 1 0 694.22 680.91 27.54 o 7 1 0 9902.47 9646.07 144.25 o 8 1 0 8439.19 7661.11 196.15 o 9 1 0 1301.22 1034.84 202.29 o 10 1 0 1540.94 1661.22 173.09 o 11 1 0 157.20 175.91 35.66 o 12 1 0 1557.52 1600.62 139.63 o 13 1 0 1707.12 1487.71 192.68 o 14 1 0 1597.38 1664.74 239.14 o 15 1 0 1.39 5.09 13.44 o 16 1 0 1868.57 1957.58 156.85 o 17 1 0 806.34 756.77 110.72 o 18 1 0 182.34 145.92 51.82 o 0 2 0 42197.36 45896.04 749.39 o 1 2 0 182.10 130.83 11.87 o 2 2 0 13.30 79.19 9.78 o 3 2 0 86.37 71.33 6.08 o 4 2 0 2022.26 1732.81 43.99 o 5 2 0 458.61 422.72 23.01 o 6 2 0 310.65 304.41 16.13 o 7 2 0 144.09 140.60 8.07 o 8 2 0 308.48 301.52 26.22 o 9 2 0 147.02 98.79 25.32 o 10 2 0 37.50 68.88 15.61 o 11 2 0 24.56 22.92 11.88 o 12 2 0 6.84 19.33 12.16 o 13 2 0 0.30 8.41 10.14 o 14 2 0 731.47 656.85 88.09 o 15 2 0 85.68 97.24 28.97 o 16 2 0 0.64 76.54 24.19 o 17 2 0 0.43 14.13 20.48 o 18 2 0 42.57 50.98 19.81 o 1 3 0 6212.33 5736.55 77.43 o 2 3 0 672.21 578.80 29.59 o 3 3 0 10838.61 10857.51 107.82 o 4 3 0 4471.71 3861.00 47.63 o 5 3 0 19460.05 18423.01 129.23 o 6 3 0 7544.08 7151.61 78.98 o 7 3 0 433.71 395.22 24.26 o 8 3 0 7462.09 7491.89 113.95 o 9 3 0 339.32 252.95 35.27 o 10 3 0 958.83 1101.85 111.72 o 11 3 0 1094.79 1217.29 95.78 o 12 3 0 4195.84 4691.10 230.41 o 13 3 0 1195.84 1133.36 70.46 o 14 3 0 2833.69 3540.91 155.34 o 15 3 0 353.65 300.10 52.39 o 16 3 0 1283.53 1259.90 144.91 o 17 3 0 408.98 465.19 83.17 o 0 4 0 82605.58 79093.83 918.51 o 1 4 0 10.32 21.70 9.67 o 2 4 0 11344.05 11788.83 120.09 o 3 4 0 13076.70 12082.16 121.93 o 4 4 0 10978.35 10445.51 109.09 o 5 4 0 3851.89 3936.71 64.55 o 6 4 0 9197.05 9157.19 121.90 o 7 4 0 1843.00 1792.57 57.39 o 8 4 0 11148.15 11275.33 135.11 o 9 4 0 15882.36 17544.39 168.34 o 10 4 0 1248.76 1367.65 112.91 o 11 4 0 9251.21 9535.63 846.35 o 12 4 0 94.56 92.33 31.27 o 13 4 0 2553.84 2954.34 145.25 o 14 4 0 0.61 54.33 22.16 o 15 4 0 1997.88 2189.04 129.22 o 16 4 0 0.98 23.94 17.60 o 17 4 0 2405.69 2735.58 163.51 o 1 5 0 9963.08 9351.06 126.17 o 2 5 0 82.60 105.68 19.11 o 3 5 0 5837.47 5996.18 87.10 o 4 5 0 1351.38 1256.74 43.31 o 5 5 0 6764.01 6485.89 116.78 o 6 5 0 2.02 39.04 8.62 o 7 5 0 8031.22 8299.39 140.30 o 8 5 0 2761.80 2817.85 81.92 o 9 5 0 2116.90 2304.59 80.44 o 10 5 0 1987.41 2014.73 76.97 o 11 5 0 2.02 29.56 8.69 o 12 5 0 1672.69 1858.11 299.68 o 13 5 0 41.17 78.71 25.22 o 14 5 0 703.26 776.51 95.33 o 15 5 0 18.40 56.97 35.02 o 16 5 0 1150.45 1052.29 147.95 o 17 5 0 530.90 486.96 94.64 o 0 6 0 666.80 757.79 84.26 o 1 6 0 326.15 414.78 33.14 o 2 6 0 817.85 918.07 58.46 o 3 6 0 525.18 707.67 50.11 o 4 6 0 12.65 30.89 9.65 o 5 6 0 315.38 409.57 51.82 o 6 6 0 239.42 227.72 27.16 o 7 6 0 0.72 54.71 30.16 o 8 6 0 1759.34 1677.19 99.54 o 9 6 0 423.44 518.92 50.50 o 10 6 0 850.89 782.21 56.54 o 11 6 0 2183.08 2301.75 85.67 o 12 6 0 502.53 359.23 82.02 o 13 6 0 184.17 111.52 79.85 o 14 6 0 523.58 488.52 91.27 o 15 6 0 17.53 40.27 20.75 o 16 6 0 126.68 94.84 29.94 o 1 7 0 999.70 1242.27 79.03 o 2 7 0 3112.53 2896.39 67.57 o 3 7 0 17037.00 17017.94 205.99 o 4 7 0 5681.57 5053.96 111.55 o 5 7 0 11511.57 11319.46 198.23 o 6 7 0 5550.99 5416.22 92.56 o 7 7 0 169.93 220.62 32.74 o 8 7 0 1476.18 1624.15 75.02 o 9 7 0 667.45 611.94 78.01 o 10 7 0 781.96 782.05 71.10 o 11 7 0 1294.46 1273.89 88.61 o 12 7 0 6398.81 6620.77 290.95 o 13 7 0 64.53 72.17 22.33 o 14 7 0 2323.23 2528.37 297.99 o 15 7 0 200.71 144.85 37.83 o 0 8 0 12303.93 12235.23 291.53 o 1 8 0 2.34 25.86 32.45 o 2 8 0 2674.97 2460.87 105.10 o 3 8 0 1017.38 996.45 82.32 o 4 8 0 11606.48 11631.85 194.75 o 5 8 0 7700.05 7361.45 136.00 o 6 8 0 2379.11 2502.02 111.51 o 7 8 0 1736.88 1757.27 97.06 o 8 8 0 286.30 245.27 35.21 o 9 8 0 3627.28 3881.97 120.57 o 10 8 0 899.74 1084.28 89.99 o 11 8 0 3798.13 3981.55 157.98 o 12 8 0 152.96 61.83 18.02 o 13 8 0 4735.08 5325.16 251.77 o 14 8 0 214.54 195.73 52.72 o 1 9 0 3818.78 3895.61 154.26 o 2 9 0 185.57 201.00 30.72 o 3 9 0 596.29 593.86 58.60 o 4 9 0 322.56 314.20 45.16 o 5 9 0 436.86 535.76 44.48 o 6 9 0 758.37 629.24 52.54 o 7 9 0 327.99 271.79 32.09 o 8 9 0 756.86 784.98 71.50 o 9 9 0 490.16 517.77 72.85 o 10 9 0 703.16 759.81 78.51 o 11 9 0 49.00 67.47 14.27 o 12 9 0 1162.36 861.66 170.83 o 13 9 0 203.83 182.66 54.33 o 0 10 0 2813.68 2628.69 160.95 o 1 10 0 1542.56 1540.22 86.70 o 2 10 0 56.65 89.67 22.10 o 3 10 0 258.84 251.61 34.68 o 4 10 0 0.56 34.64 26.37 o 5 10 0 85.35 69.94 18.20 o 6 10 0 276.22 251.09 36.61 o 7 10 0 50.66 81.93 20.99 o 8 10 0 1469.85 1616.24 105.66 o 9 10 0 1771.94 1711.75 104.89 o 10 10 0 90.81 92.80 19.08 o 11 10 0 692.89 586.25 69.45 o 12 10 0 124.37 48.23 26.12 o 1 11 0 4466.92 4252.54 139.22 o 2 11 0 1.74 82.30 18.36 o 3 11 0 4464.08 4170.09 179.46 o 4 11 0 995.09 894.28 95.68 o 5 11 0 3901.11 4170.11 184.66 o 6 11 0 3072.57 3285.27 207.95 o 7 11 0 431.13 395.27 52.04 o 8 11 0 1544.54 1592.46 116.02 o 9 11 0 110.39 126.05 21.78 o 10 11 0 502.21 465.16 46.84 o 0 12 0 2344.87 2461.29 219.41 o 1 12 0 571.62 488.65 71.92 o 2 12 0 2404.91 2174.58 112.73 o 3 12 0 78.39 72.61 26.63 o 4 12 0 6176.98 5822.04 334.96 o 5 12 0 2657.30 2700.32 144.43 o 6 12 0 871.89 784.32 84.11 o 7 12 0 1320.70 1324.49 94.78 o 8 12 0 20.38 72.37 21.01 o 1 13 0 228.37 308.09 51.06 o 2 13 0 11.84 101.44 23.85 o 3 13 0 332.20 261.67 43.60 o 4 13 0 516.72 527.49 52.82 o 5 13 0 3.80 58.25 36.38 o -18 1 1 1257.86 1249.19 107.73 o -17 1 1 440.00 421.20 76.05 o -16 1 1 1783.05 1959.55 171.84 o -15 1 1 78.78 58.28 33.02 o -14 1 1 343.08 258.87 36.62 o -13 1 1 668.82 26.59 13.48 o -12 1 1 3407.56 3431.15 231.91 o -11 1 1 1580.14 1352.78 103.06 o -10 1 1 5204.33 4272.64 166.35 o -9 1 1 11031.58 11280.15 181.82 o -8 1 1 10751.59 11301.64 103.55 o -7 1 1 20099.99 18739.76 151.80 o -6 1 1 143.96 168.22 11.39 o -5 1 1 2499.38 2419.25 33.67 o -4 1 1 7592.10 7869.96 77.23 o -3 1 1 14442.79 13474.55 116.05 o -2 1 1 632.35 502.63 16.41 o -1 1 1 17721.84 16513.49 340.10 o 0 1 1 1239.52 1216.12 41.37 o 1 1 1 27802.13 27993.83 367.43 o 2 1 1 9664.22 9668.74 87.37 o 3 1 1 28631.10 28236.81 242.98 o 4 1 1 622.19 367.76 19.79 o 5 1 1 816.42 947.03 32.48 o 6 1 1 7595.58 7418.97 102.06 o 7 1 1 963.10 1050.77 55.21 o 8 1 1 5722.91 5048.62 167.84 o 9 1 1 210.78 254.86 32.54 o 10 1 1 11689.73 11972.29 352.32 o 11 1 1 1726.88 1622.89 153.39 o 12 1 1 1664.83 1595.36 201.18 o 13 1 1 1768.14 1605.97 225.88 o 14 1 1 1875.38 2322.01 131.38 o 15 1 1 1372.31 1375.11 110.10 o 16 1 1 2002.09 2043.96 159.67 o 17 1 1 735.07 687.70 107.07 o 18 1 1 835.44 739.33 162.53 o -18 2 1 78.51 57.07 18.05 o -17 2 1 2548.28 2823.65 206.93 o -16 2 1 328.08 419.49 79.54 o -15 2 1 4593.65 4893.86 364.63 o -14 2 1 2899.41 3408.47 215.26 o -13 2 1 3681.29 4582.70 158.01 o -12 2 1 3638.04 3003.19 380.73 o -11 2 1 2704.81 2361.33 135.35 o -10 2 1 952.84 875.47 58.00 o -9 2 1 2338.88 2238.02 59.76 o -8 2 1 8413.30 8079.42 142.76 o -7 2 1 11607.65 11166.56 228.80 o -6 2 1 14185.27 14476.36 151.03 o -5 2 1 44.64 41.26 6.70 o -4 2 1 24432.32 22833.36 157.12 o -3 2 1 2040.40 1631.35 29.83 o -2 2 1 13864.68 14391.63 148.17 o -1 2 1 172.78 123.98 11.40 o 0 2 1 24156.04 24117.16 152.41 o 1 2 1 5869.74 5472.20 55.49 o 2 2 1 16001.55 15088.16 100.92 o 3 2 1 2781.09 2859.16 30.77 o 4 2 1 3506.72 3597.45 65.95 o 5 2 1 15429.49 14914.36 126.04 o 6 2 1 8350.33 7791.52 100.68 o 7 2 1 12469.50 12342.38 207.34 o 8 2 1 92.71 73.95 12.48 o 9 2 1 13534.92 13537.99 191.17 o 10 2 1 3063.87 3204.65 92.91 o 11 2 1 4023.65 4321.42 121.40 o 12 2 1 270.55 257.91 41.20 o 13 2 1 2654.44 2883.46 141.71 o 14 2 1 364.70 343.56 56.97 o 15 2 1 3083.58 3862.07 116.42 o 16 2 1 4169.19 4662.13 176.34 o 17 2 1 1346.72 1366.59 210.11 o 18 2 1 2368.66 2498.05 176.79 o -17 3 1 141.50 102.69 29.26 o -16 3 1 2789.98 3013.36 138.15 o -15 3 1 579.67 520.83 91.79 o -14 3 1 1566.34 1713.96 155.26 o -13 3 1 657.22 670.54 64.93 o -12 3 1 1402.81 1538.07 93.94 o -11 3 1 559.97 443.19 42.04 o -10 3 1 3416.96 3291.17 106.73 o -9 3 1 882.35 792.95 60.58 o -8 3 1 2048.95 2063.69 55.34 o -7 3 1 15717.87 15923.38 200.35 o -6 3 1 162.43 144.86 10.43 o -5 3 1 4493.37 4279.21 68.06 o -4 3 1 485.34 502.82 36.06 o -3 3 1 3120.25 2659.03 51.48 o -2 3 1 168.96 86.01 9.32 o -1 3 1 5798.09 6023.83 82.61 o 0 3 1 2744.64 2113.77 45.53 o 1 3 1 24701.37 22587.41 193.03 o 2 3 1 6080.49 6082.04 81.78 o 3 3 1 268.81 199.53 14.84 o 4 3 1 12262.74 11840.32 103.30 o 5 3 1 2520.72 2436.55 54.72 o 6 3 1 7.36 17.59 6.63 o 7 3 1 3411.10 3631.19 51.78 o 8 3 1 5781.53 5439.15 199.05 o 9 3 1 2.79 34.22 15.66 o 10 3 1 6186.23 6968.86 202.71 o 11 3 1 1381.76 1633.19 183.18 o 12 3 1 672.52 612.90 56.85 o 13 3 1 529.78 472.52 45.65 o 14 3 1 352.96 322.90 46.13 o 15 3 1 105.06 77.52 21.60 o 16 3 1 1082.67 1279.41 130.09 o 17 3 1 1176.89 1297.43 170.04 o -17 4 1 0.10 37.60 24.12 o -16 4 1 124.17 130.78 26.54 o -15 4 1 255.06 229.82 40.11 o -14 4 1 384.76 389.20 50.11 o -13 4 1 271.19 294.90 38.84 o -12 4 1 19.29 3.76 9.62 o -11 4 1 0.45 22.52 15.13 o -10 4 1 444.10 380.33 44.54 o -9 4 1 470.80 608.33 39.75 o -8 4 1 998.16 1188.40 75.99 o -7 4 1 42.84 85.39 12.05 o -6 4 1 99.00 99.52 12.51 o -5 4 1 1480.84 1379.68 51.90 o -4 4 1 5509.51 5677.19 57.47 o -3 4 1 2599.87 2704.82 42.90 o -2 4 1 3630.83 3631.30 140.08 o -1 4 1 7683.73 8009.72 109.55 o 0 4 1 645.81 653.65 41.98 o 1 4 1 0.51 27.62 13.17 o 2 4 1 136.70 182.39 17.57 o 3 4 1 621.47 538.29 32.99 o 4 4 1 6385.98 6319.32 90.65 o 5 4 1 1246.79 1181.00 36.27 o 6 4 1 153.23 181.04 19.48 o 7 4 1 1157.67 1223.29 51.85 o 8 4 1 688.94 636.80 41.98 o 9 4 1 639.06 453.50 40.11 o 10 4 1 806.76 743.75 90.69 o 11 4 1 4.42 35.64 17.51 o 12 4 1 1238.46 1340.60 82.08 o 13 4 1 443.40 494.79 60.00 o 14 4 1 13.96 34.54 13.83 o 15 4 1 8.94 51.25 14.10 o 16 4 1 200.99 165.70 30.35 o 17 4 1 39.57 104.70 35.87 o -17 5 1 317.95 234.01 74.88 o -16 5 1 1141.00 1160.54 159.18 o -15 5 1 128.58 121.09 35.37 o -14 5 1 231.40 81.35 22.07 o -13 5 1 89.81 31.06 10.38 o -12 5 1 6018.75 6664.74 179.71 o -11 5 1 3038.91 3046.93 61.67 o -10 5 1 1695.05 1741.13 112.55 o -9 5 1 8511.31 9751.31 277.82 o -8 5 1 71.00 72.75 13.79 o -7 5 1 5592.37 5753.19 111.48 o -6 5 1 210.35 187.50 24.52 o -5 5 1 2757.52 2710.51 61.64 o -4 5 1 484.45 550.96 40.29 o -3 5 1 14160.07 13616.83 140.15 o -2 5 1 4401.52 4924.18 79.11 o -1 5 1 10669.04 10752.81 116.24 o 0 5 1 7549.39 7478.27 108.27 o 1 5 1 12757.43 11952.35 224.26 o 2 5 1 4189.82 4194.65 70.55 o 3 5 1 2343.85 2434.15 68.85 o 4 5 1 14201.28 14010.20 143.77 o 5 5 1 2436.15 2316.62 55.11 o 6 5 1 7852.12 7998.52 132.52 o 7 5 1 513.31 582.19 51.30 o 8 5 1 6348.53 6628.36 229.17 o 9 5 1 192.60 185.61 26.87 o 10 5 1 5477.61 6060.37 145.35 o 11 5 1 25.40 9.40 9.57 o 12 5 1 4124.65 4577.73 363.66 o 13 5 1 1690.23 1559.31 251.37 o 14 5 1 666.92 646.01 134.99 o 15 5 1 965.86 846.64 151.35 o 16 5 1 313.58 204.45 53.83 o 17 5 1 97.40 132.41 44.59 o -16 6 1 11.55 44.54 19.73 o -15 6 1 2829.84 2248.83 744.42 o -14 6 1 1275.51 1423.91 242.98 o -13 6 1 3182.19 3223.72 354.66 o -12 6 1 2466.34 2615.88 131.62 o -11 6 1 4166.23 4706.65 106.35 o -10 6 1 3071.53 3367.19 100.58 o -9 6 1 8.84 53.57 12.68 o -8 6 1 6010.39 6792.60 263.99 o -7 6 1 3387.31 3541.66 135.05 o -6 6 1 5733.15 5788.69 140.04 o -5 6 1 2.61 37.06 10.31 o -4 6 1 19318.25 18023.69 219.43 o -3 6 1 142.32 192.69 25.65 o -2 6 1 7699.10 7205.32 122.26 o -1 6 1 3956.67 3414.61 81.27 o 0 6 1 4204.85 3898.35 75.47 o 1 6 1 1968.97 1660.95 58.93 o 2 6 1 10335.96 9612.79 194.47 o 3 6 1 4773.14 4835.23 95.73 o 4 6 1 6583.87 6535.50 143.16 o 5 6 1 20755.03 20846.70 343.86 o 6 6 1 2816.37 2767.01 75.08 o 7 6 1 9446.23 9746.89 200.61 o 8 6 1 26.55 31.92 13.86 o 9 6 1 6869.52 7756.41 155.50 o 10 6 1 509.70 432.70 46.12 o 11 6 1 6145.10 6911.34 182.41 o 12 6 1 245.49 201.29 47.83 o 13 6 1 4020.20 4392.64 234.74 o 14 6 1 1088.98 1215.85 135.99 o 15 6 1 1425.25 1592.96 195.56 o 16 6 1 1118.74 895.54 205.47 o -15 7 1 46.39 69.55 25.25 o -14 7 1 1151.79 1119.38 166.71 o -13 7 1 836.98 843.89 135.66 o -12 7 1 342.51 384.66 45.18 o -11 7 1 644.30 691.34 74.20 o -10 7 1 955.03 964.86 107.63 o -9 7 1 58.44 93.58 21.39 o -8 7 1 335.86 364.11 45.97 o -7 7 1 4814.08 4959.27 110.30 o -6 7 1 573.13 667.50 59.85 o -5 7 1 4232.06 4246.56 118.23 o -4 7 1 240.06 252.11 29.32 o -3 7 1 8585.52 8095.02 139.03 o -2 7 1 87.45 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