#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207613.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_2207613_Fobs loop_ _publ_author_name 'Li, Feng' 'Yin, Han-Dong' 'Wang, Da-Qi' _publ_section_title ; (4-Benzylpiperazine-1-carbodithioato)triphenyltin(IV) ; _journal_coeditor_code NG6225 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2464 _journal_page_last m2465 _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 96.114 _cell_angle_gamma 90.000 _cell_length_a 19.0625 _cell_length_b 9.6915 _cell_length_c 14.9676 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file ng6225Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050805f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.38 _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 3 0 0 42277.51 45258.28 598.85 o 4 0 0 421.30 330.11 36.68 o 5 0 0 75510.99 80460.77 1036.45 o 6 0 0 3248.86 3729.48 120.60 o 7 0 0 1385.53 1227.54 76.31 o 8 0 0 28888.83 31218.84 513.38 o 9 0 0 10406.61 10927.50 265.77 o 10 0 0 50420.05 52651.83 802.34 o 11 0 0 21567.96 21830.45 306.95 o 12 0 0 2004.07 2048.55 98.63 o 13 0 0 8554.40 8652.59 189.74 o 14 0 0 899.37 1035.34 86.79 o 15 0 0 2003.13 1854.50 115.24 o 16 0 0 1693.93 1610.92 93.94 o 17 0 0 14.09 0.23 34.71 o 18 0 0 826.08 852.62 153.29 o 19 0 0 2304.50 2191.25 195.00 o 20 0 0 128.24 195.51 103.30 o 21 0 0 1555.56 1645.54 212.98 o 22 0 0 180.64 161.77 104.33 o 1 1 0 25200.94 28329.26 531.89 o 2 1 0 16720.83 18126.23 159.62 o 3 1 0 16734.27 16843.77 117.69 o 4 1 0 2915.24 2877.15 39.11 o 5 1 0 4.57 -4.65 10.86 o 6 1 0 1107.34 1083.29 34.34 o 7 1 0 16757.16 17562.50 167.16 o 8 1 0 541.76 684.34 51.70 o 9 1 0 6377.45 6144.23 98.18 o 10 1 0 7218.66 7115.73 111.56 o 11 1 0 3984.05 3982.86 86.25 o 12 1 0 8323.58 8304.96 131.88 o 13 1 0 2.12 -2.45 22.83 o 14 1 0 2721.17 2560.43 68.72 o 15 1 0 1086.59 1150.02 74.67 o 16 1 0 172.41 118.89 42.03 o 17 1 0 1198.40 1182.23 88.40 o 18 1 0 172.13 134.65 49.86 o 19 1 0 186.09 48.79 91.70 o 20 1 0 721.54 788.08 157.09 o 21 1 0 16.93 12.85 61.74 o 22 1 0 463.85 522.81 161.95 o 0 2 0 33827.52 35507.10 353.32 o 1 2 0 84.59 99.88 17.32 o 2 2 0 77.55 149.23 17.63 o 3 2 0 21.22 12.72 14.64 o 4 2 0 440.90 493.02 27.81 o 5 2 0 468.72 453.17 22.13 o 6 2 0 1.09 15.01 21.03 o 7 2 0 2.04 -13.53 13.53 o 8 2 0 1.09 -8.12 17.71 o 9 2 0 556.44 651.95 35.11 o 10 2 0 234.69 299.83 29.53 o 11 2 0 28.96 17.84 19.00 o 12 2 0 0.38 -15.33 19.13 o 13 2 0 943.39 1021.26 52.63 o 14 2 0 57.10 10.90 34.81 o 15 2 0 450.62 382.99 58.98 o 16 2 0 11.31 4.03 54.84 o 17 2 0 144.71 62.33 46.70 o 18 2 0 35.08 -21.51 44.55 o 19 2 0 53.34 31.74 46.99 o 20 2 0 0.03 -50.08 50.08 o 21 2 0 17.13 17.30 97.23 o 1 3 0 57.21 26.25 17.86 o 2 3 0 163.89 181.41 23.12 o 3 3 0 130.77 123.40 21.90 o 4 3 0 8779.90 8740.46 92.43 o 5 3 0 8592.32 8835.59 94.40 o 6 3 0 6044.68 5724.62 75.09 o 7 3 0 4403.87 4470.79 67.86 o 8 3 0 3319.26 3246.84 71.13 o 9 3 0 512.80 467.94 39.17 o 10 3 0 242.53 291.24 51.87 o 11 3 0 565.30 556.59 48.72 o 12 3 0 147.67 189.96 44.12 o 13 3 0 397.28 374.49 59.68 o 14 3 0 281.73 413.27 57.50 o 15 3 0 3658.26 3433.06 121.55 o 16 3 0 35.73 1.57 40.62 o 17 3 0 963.25 1183.48 135.48 o 18 3 0 2.76 -31.22 44.12 o 19 3 0 175.32 200.77 94.64 o 20 3 0 23.42 -52.05 52.05 o 21 3 0 33.63 -9.87 61.56 o 0 4 0 8901.64 8744.39 164.38 o 1 4 0 1135.00 1007.95 41.02 o 2 4 0 838.39 785.02 38.92 o 3 4 0 28725.17 29450.80 274.32 o 4 4 0 1884.59 2008.08 54.95 o 5 4 0 32410.10 33324.49 247.19 o 6 4 0 5009.78 4781.73 74.96 o 7 4 0 5500.82 5430.95 80.80 o 8 4 0 11250.16 11357.33 135.18 o 9 4 0 414.28 402.00 43.83 o 10 4 0 4269.22 4156.88 142.30 o 11 4 0 732.11 907.08 74.99 o 12 4 0 25.13 15.69 37.15 o 13 4 0 4475.13 4462.01 134.72 o 14 4 0 3909.60 3981.27 131.75 o 15 4 0 2088.17 1929.13 97.39 o 16 4 0 3282.47 3334.43 126.96 o 17 4 0 72.90 58.26 58.32 o 18 4 0 2051.18 2321.40 173.29 o 19 4 0 339.77 410.62 89.49 o 20 4 0 454.62 471.10 100.01 o 21 4 0 300.53 115.12 102.60 o 1 5 0 6215.17 5653.81 163.66 o 2 5 0 12431.45 12674.94 158.09 o 3 5 0 1475.67 1395.56 53.35 o 4 5 0 10527.04 10322.80 140.63 o 5 5 0 44.72 17.39 24.09 o 6 5 0 6694.54 6240.74 135.76 o 7 5 0 7900.06 7986.43 108.58 o 8 5 0 731.19 859.85 46.69 o 9 5 0 7277.08 7087.59 155.79 o 10 5 0 446.41 440.14 59.94 o 11 5 0 1339.17 1351.99 85.13 o 12 5 0 3727.16 3641.89 123.49 o 13 5 0 371.40 376.62 70.58 o 14 5 0 1905.11 1856.67 151.23 o 15 5 0 781.46 801.16 110.92 o 16 5 0 104.60 -27.80 56.80 o 17 5 0 1600.42 1723.05 183.99 o 18 5 0 540.95 677.14 108.20 o 19 5 0 650.03 595.55 106.19 o 20 5 0 506.02 290.17 92.46 o 0 6 0 3391.16 3564.47 137.21 o 1 6 0 194.00 143.43 36.23 o 2 6 0 458.05 576.66 56.71 o 3 6 0 3006.14 2982.81 86.78 o 4 6 0 0.56 23.37 28.38 o 5 6 0 2755.59 2919.96 94.95 o 6 6 0 2008.87 1958.80 80.21 o 7 6 0 1207.39 1195.39 73.89 o 8 6 0 1529.56 1595.13 176.38 o 9 6 0 191.78 192.35 50.08 o 10 6 0 440.34 416.08 62.00 o 11 6 0 810.86 1034.18 118.27 o 12 6 0 62.17 -17.09 56.92 o 13 6 0 193.88 197.29 72.72 o 14 6 0 82.87 38.84 60.25 o 15 6 0 0.41 -53.92 53.92 o 16 6 0 755.25 866.49 126.80 o 17 6 0 16.85 -19.43 57.76 o 18 6 0 127.22 67.74 74.47 o 19 6 0 288.48 155.18 86.71 o 1 7 0 631.25 654.14 60.34 o 2 7 0 159.83 235.31 42.61 o 3 7 0 408.62 455.48 51.38 o 4 7 0 915.47 1099.42 70.18 o 5 7 0 266.07 224.64 42.33 o 6 7 0 873.41 737.97 152.26 o 7 7 0 124.15 4.45 49.81 o 8 7 0 358.05 398.45 84.54 o 9 7 0 122.75 4.46 58.16 o 10 7 0 197.87 194.42 76.09 o 11 7 0 221.40 128.34 66.92 o 12 7 0 102.10 117.42 75.09 o 13 7 0 31.51 0.67 65.33 o 14 7 0 9.81 21.41 69.08 o 15 7 0 17.76 -41.45 64.37 o 16 7 0 1.58 56.77 76.37 o 17 7 0 140.16 61.46 78.17 o 0 8 0 6066.57 6125.45 213.86 o 1 8 0 224.85 339.76 53.42 o 2 8 0 3430.91 3773.71 108.60 o 3 8 0 2376.95 2286.64 87.02 o 4 8 0 180.54 191.73 56.10 o 5 8 0 1016.23 1094.07 117.99 o 6 8 0 513.70 574.99 99.32 o 7 8 0 55.90 9.21 57.42 o 8 8 0 2794.21 2199.41 137.41 o 9 8 0 263.75 297.88 102.94 o 10 8 0 772.00 890.99 122.27 o 11 8 0 1644.10 2059.63 215.08 o 12 8 0 198.37 81.31 71.26 o 13 8 0 1008.61 1007.87 135.60 o 14 8 0 39.26 6.20 65.85 o 15 8 0 99.93 132.24 123.36 o 16 8 0 203.12 247.93 97.17 o 1 9 0 3810.15 3782.31 119.35 o 2 9 0 937.40 1013.71 100.69 o 3 9 0 814.84 859.95 111.39 o 4 9 0 4062.75 3916.72 175.85 o 5 9 0 437.33 523.83 280.54 o 6 9 0 2610.35 2408.64 173.38 o 7 9 0 1364.77 1335.37 140.14 o 8 9 0 0.65 -60.54 60.54 o 9 9 0 1320.53 1539.92 155.69 o 10 9 0 963.41 1176.29 142.88 o 11 9 0 752.91 838.49 197.41 o 12 9 0 1137.29 1038.26 317.14 o 13 9 0 7.93 -49.91 68.25 o 14 9 0 779.11 736.14 136.17 o 0 10 0 639.92 776.21 121.98 o 1 10 0 47.89 14.72 68.55 o 2 10 0 587.01 620.55 108.45 o 3 10 0 440.97 413.09 97.46 o 4 10 0 187.71 99.63 101.73 o 5 10 0 489.85 406.95 97.60 o 6 10 0 300.70 167.44 85.36 o 7 10 0 83.09 21.42 92.74 o 8 10 0 394.23 323.31 101.90 o 9 10 0 90.18 6.43 75.35 o 10 10 0 212.63 35.69 137.63 o 11 10 0 475.64 368.57 109.36 o 2 11 0 0.29 -47.91 70.51 o 3 11 0 150.84 36.72 102.77 o 4 11 0 0.09 -57.36 57.36 o 5 11 0 30.13 -54.23 76.70 o 6 11 0 29.24 -48.73 71.19 o -22 1 1 233.55 386.34 139.27 o -21 1 1 0.96 -4.84 87.89 o -20 1 1 252.73 227.86 100.18 o -19 1 1 79.27 110.52 51.62 o -18 1 1 286.15 247.60 55.25 o -17 1 1 435.06 473.51 64.29 o -16 1 1 72.81 6.68 30.08 o -15 1 1 421.65 397.31 47.92 o -14 1 1 41.13 40.02 27.62 o -13 1 1 68.19 48.30 27.01 o -12 1 1 1925.29 1799.78 62.15 o -11 1 1 3749.43 3772.52 120.77 o -10 1 1 7233.65 7378.05 204.87 o -9 1 1 148.69 103.17 32.38 o -8 1 1 227.49 193.70 35.00 o -7 1 1 2322.92 2345.15 75.34 o -6 1 1 532.61 516.03 29.50 o -5 1 1 10945.60 11964.08 131.80 o -4 1 1 16014.05 16864.57 133.52 o -3 1 1 29166.94 30369.45 214.52 o -2 1 1 624.37 797.09 29.69 o -1 1 1 35080.43 39058.63 1015.26 o 0 1 1 1409.61 1606.15 31.62 o 1 1 1 4230.19 5057.97 100.97 o 2 1 1 7841.45 8516.24 144.31 o 3 1 1 7412.94 7899.97 99.00 o 4 1 1 31.44 14.31 19.41 o 5 1 1 8960.51 9237.98 104.62 o 6 1 1 37.86 6.11 12.84 o 7 1 1 8601.94 8972.44 107.92 o 8 1 1 1055.42 1103.35 39.63 o 9 1 1 7366.04 6971.67 89.34 o 10 1 1 2718.73 2835.33 58.73 o 11 1 1 2570.69 2571.32 59.12 o 12 1 1 2594.28 2477.24 60.89 o 13 1 1 244.28 273.74 32.89 o 14 1 1 475.33 557.62 43.45 o 15 1 1 51.08 33.97 34.10 o 16 1 1 0.46 -4.50 36.03 o 17 1 1 398.60 446.06 104.69 o 18 1 1 535.05 405.37 114.70 o 19 1 1 29.59 31.38 55.37 o 20 1 1 532.46 855.08 115.23 o 21 1 1 28.70 12.94 69.77 o 22 1 1 255.95 238.37 87.22 o -21 2 1 467.44 475.97 130.97 o -20 2 1 472.48 479.25 91.05 o -19 2 1 86.07 15.59 45.04 o -18 2 1 1936.80 1935.52 98.85 o -17 2 1 295.02 282.97 58.40 o -16 2 1 2518.27 2561.42 104.02 o -15 2 1 2216.23 2209.86 105.93 o -14 2 1 16.63 11.76 23.82 o -13 2 1 6128.43 5965.79 111.16 o -12 2 1 1223.46 1166.66 53.79 o -11 2 1 2706.75 2548.14 60.28 o -10 2 1 10269.96 10188.93 121.06 o -9 2 1 1602.43 1546.24 51.17 o -8 2 1 14750.28 14859.80 161.90 o -7 2 1 9116.43 8522.69 128.06 o -6 2 1 1851.73 1880.22 41.36 o -5 2 1 13817.82 13525.79 118.11 o -4 2 1 8723.81 8791.50 102.75 o -3 2 1 27615.40 28510.43 222.06 o -2 2 1 1482.37 1559.57 38.97 o -1 2 1 49.11 161.52 20.80 o 0 2 1 85270.84 89700.98 779.61 o 1 2 1 1085.96 1265.96 50.47 o 2 2 1 6219.73 5590.65 58.97 o 3 2 1 31434.90 30528.17 276.09 o 4 2 1 8845.61 9062.36 126.49 o 5 2 1 12209.92 12442.08 159.67 o 6 2 1 13012.76 12727.84 191.38 o 7 2 1 46.93 31.26 17.07 o 8 2 1 9314.88 9150.76 95.45 o 9 2 1 2297.01 2161.45 46.52 o 10 2 1 3720.64 3573.35 75.03 o 11 2 1 6062.52 5777.20 85.60 o 12 2 1 436.88 490.62 39.74 o 13 2 1 3470.62 3270.08 169.46 o 14 2 1 4184.02 4034.64 121.49 o 15 2 1 182.73 116.09 43.21 o 16 2 1 2814.98 2863.69 112.28 o 17 2 1 270.52 343.08 61.60 o 18 2 1 363.92 250.16 59.02 o 19 2 1 833.34 867.38 89.60 o 20 2 1 24.78 16.61 82.70 o 21 2 1 510.73 566.62 144.46 o 22 2 1 379.09 509.92 108.38 o -21 3 1 65.61 -37.02 57.54 o -20 3 1 222.79 117.15 69.03 o -19 3 1 440.66 313.24 83.60 o -18 3 1 123.97 40.33 76.21 o -17 3 1 1266.39 1557.01 105.31 o -16 3 1 2032.75 1860.00 92.92 o -15 3 1 1026.72 1200.68 90.53 o -14 3 1 2495.14 2553.73 99.73 o -13 3 1 84.30 48.86 38.43 o -12 3 1 2160.12 2009.48 68.00 o -11 3 1 3846.62 3904.66 89.51 o -10 3 1 527.73 683.16 47.12 o -9 3 1 3333.72 3310.59 76.46 o -8 3 1 4081.29 3904.98 68.50 o -7 3 1 3441.72 3151.29 59.61 o -6 3 1 22110.62 22499.09 181.70 o -5 3 1 19.36 2.34 14.97 o -4 3 1 15856.31 15363.18 155.05 o -3 3 1 727.39 734.19 38.25 o -2 3 1 1870.72 1903.10 56.71 o -1 3 1 10436.75 10938.31 120.44 o 0 3 1 2734.81 3184.72 59.01 o 1 3 1 945.51 926.01 33.72 o 2 3 1 11014.79 11360.54 117.77 o 3 3 1 1.09 7.45 13.83 o 4 3 1 18232.15 19234.37 214.10 o 5 3 1 1361.02 1274.51 45.64 o 6 3 1 1940.93 1884.46 38.25 o 7 3 1 7679.25 7851.97 103.73 o 8 3 1 306.10 370.40 39.41 o 9 3 1 3528.96 3649.21 107.01 o 10 3 1 874.59 861.73 46.71 o 11 3 1 22.11 -22.93 29.50 o 12 3 1 4007.04 4246.86 122.85 o 13 3 1 1691.65 1623.50 81.56 o 14 3 1 2172.70 2088.69 95.74 o 15 3 1 2872.08 3017.03 114.50 o 16 3 1 3.80 -24.94 37.51 o 17 3 1 1122.00 1287.52 99.14 o 18 3 1 307.96 393.68 81.29 o 19 3 1 252.25 169.51 73.29 o 20 3 1 387.52 417.39 72.86 o -21 4 1 27.18 15.38 80.19 o -20 4 1 16.49 -60.31 60.31 o -19 4 1 424.98 328.06 88.48 o -18 4 1 9.24 8.65 67.74 o -17 4 1 21.77 -18.77 53.28 o -16 4 1 25.15 -24.36 55.76 o -15 4 1 596.08 607.65 98.05 o -14 4 1 0.99 -20.18 37.61 o -13 4 1 350.05 268.86 52.01 o -12 4 1 15.97 4.40 32.75 o -11 4 1 116.97 64.54 38.25 o -10 4 1 969.27 994.30 58.94 o -9 4 1 518.87 553.70 39.10 o -8 4 1 190.76 251.66 27.97 o -7 4 1 296.11 270.51 31.64 o -6 4 1 649.96 747.38 39.74 o -5 4 1 1629.90 1696.80 53.47 o -4 4 1 1471.26 1493.87 49.96 o -3 4 1 1140.18 1174.20 45.46 o -2 4 1 5.96 21.18 22.10 o -1 4 1 264.57 222.23 29.33 o 0 4 1 4295.58 4452.81 80.58 o 1 4 1 3624.16 3645.21 77.07 o 2 4 1 2113.28 2191.52 55.56 o 3 4 1 126.94 146.01 25.18 o 4 4 1 556.16 721.08 47.77 o 5 4 1 133.21 144.28 22.61 o 6 4 1 995.00 951.39 50.61 o 7 4 1 1066.32 1103.69 53.13 o 8 4 1 2536.40 2560.29 62.44 o 9 4 1 1536.10 1540.85 73.82 o 10 4 1 328.66 328.95 50.89 o 11 4 1 1717.37 1608.11 99.36 o 12 4 1 269.41 160.37 72.23 o 13 4 1 826.10 962.57 94.14 o 14 4 1 70.17 41.71 47.48 o 15 4 1 12.69 -27.26 41.67 o 16 4 1 50.45 -23.00 44.73 o 17 4 1 3.19 -8.43 44.23 o 18 4 1 113.37 5.98 57.18 o 19 4 1 404.72 319.48 107.27 o 20 4 1 18.29 -5.83 60.99 o -20 5 1 0.69 -21.94 65.02 o -19 5 1 109.95 180.00 74.27 o -18 5 1 35.77 32.67 64.41 o -17 5 1 0.55 43.62 61.03 o -16 5 1 263.50 171.38 70.50 o -15 5 1 651.44 621.78 116.96 o -14 5 1 128.10 84.10 63.46 o -13 5 1 358.98 229.00 74.34 o -12 5 1 12.24 -43.66 49.39 o -11 5 1 950.69 1003.73 81.65 o -10 5 1 59.99 41.07 29.65 o -9 5 1 352.75 356.67 36.72 o -8 5 1 344.63 310.63 46.62 o -7 5 1 21.56 42.73 27.10 o -6 5 1 2557.43 2425.67 69.60 o -5 5 1 591.99 825.35 52.13 o -4 5 1 2303.39 2335.76 67.31 o -3 5 1 380.45 476.29 43.10 o -2 5 1 17.67 64.63 25.92 o -1 5 1 306.52 302.60 36.57 o 0 5 1 7.13 0.03 23.38 o 1 5 1 635.53 766.33 103.72 o 2 5 1 423.51 444.02 40.52 o 3 5 1 61.09 74.55 27.40 o 4 5 1 2415.17 2213.34 61.42 o 5 5 1 436.45 441.34 54.49 o 6 5 1 257.13 220.20 27.57 o 7 5 1 1118.00 1101.69 63.23 o 8 5 1 857.59 850.11 71.55 o 9 5 1 1.93 -30.89 30.89 o 10 5 1 215.13 129.56 45.96 o 11 5 1 131.06 149.38 48.29 o 12 5 1 457.78 597.55 129.02 o 13 5 1 406.77 467.44 70.71 o 14 5 1 312.51 284.21 61.86 o 15 5 1 998.65 1054.27 95.63 o 16 5 1 7.28 -49.08 52.19 o 17 5 1 203.71 126.26 74.74 o 18 5 1 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