#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217370.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_2217370_Fobs loop_ _publ_author_name 'Li, Fahui' 'Li, Yantuan' 'Harrison, William T. A.' 'Wang, Weijie' 'Feng, Yanping' _publ_section_title ; Di-tert-butylchlorido(pyrrolidine-1-dithiocarboxylato-\k^2^S,S')tin(IV) ; _journal_coeditor_code XU2363 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m87 _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 97.764 _cell_angle_gamma 90.000 _cell_length_a 12.3987 _cell_length_b 25.1587 _cell_length_c 12.1045 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7476 _cod_data_source_file xu2363Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051106b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.95 _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 203356.95 195424.73 4955.73 o 3 0 0 10397.45 9149.65 127.56 o 4 0 0 809.12 818.14 37.18 o 5 0 0 22968.07 22359.38 335.19 o 6 0 0 1040.47 1125.92 104.67 o 7 0 0 46972.47 48390.63 560.85 o 8 0 0 935.01 890.35 116.36 o 9 0 0 6987.09 6744.80 289.82 o 10 0 0 4250.08 3361.02 247.57 o 11 0 0 935.39 854.95 179.11 o 12 0 0 86.45 68.23 122.86 o 13 0 0 1.04 91.99 141.34 o 14 0 0 732.98 906.13 215.26 o 15 0 0 13.06 0.20 151.29 o 16 0 0 40.81 218.71 195.56 o 1 1 0 29.23 20.21 6.73 o 2 1 0 4323.48 4222.58 54.16 o 3 1 0 3.39 -6.70 14.93 o 4 1 0 4210.47 4484.08 63.99 o 5 1 0 18674.60 19163.09 268.64 o 6 1 0 1533.47 1650.08 44.46 o 7 1 0 8407.23 7518.50 101.66 o 8 1 0 42.65 -28.92 28.92 o 9 1 0 6337.02 6224.85 173.88 o 10 1 0 665.94 491.17 139.82 o 11 1 0 2715.43 2328.88 161.81 o 12 1 0 3301.67 3083.47 251.53 o 13 1 0 250.96 156.12 101.58 o 14 1 0 2274.70 2958.70 235.07 o 15 1 0 12.87 -105.00 105.00 o 16 1 0 458.93 567.79 244.91 o 1 2 0 2757.02 2615.97 55.08 o 2 2 0 212.49 192.34 18.67 o 3 2 0 797.25 726.19 30.56 o 4 2 0 11321.75 11556.45 132.13 o 5 2 0 124.78 124.37 19.64 o 6 2 0 4292.83 4215.10 70.74 o 7 2 0 2285.15 2328.33 62.98 o 8 2 0 2268.75 1982.44 75.57 o 9 2 0 94.74 147.66 74.71 o 10 2 0 772.03 561.38 84.99 o 11 2 0 9.66 34.23 70.65 o 12 2 0 24.34 90.88 89.83 o 13 2 0 49.82 64.06 92.44 o 14 2 0 67.40 279.55 119.10 o 15 2 0 0.37 -95.57 102.11 o 16 2 0 2.18 -139.53 139.53 o 1 3 0 1470.74 1315.88 25.37 o 2 3 0 4215.55 4332.79 81.76 o 3 3 0 4363.47 4385.57 77.86 o 4 3 0 972.39 812.14 35.09 o 5 3 0 7791.05 7672.51 112.30 o 6 3 0 459.22 384.61 27.77 o 7 3 0 8379.61 8172.26 146.69 o 8 3 0 209.87 70.29 40.33 o 9 3 0 9452.64 8598.87 209.55 o 10 3 0 693.70 596.47 85.16 o 11 3 0 1068.71 1094.76 214.75 o 12 3 0 1297.31 1595.68 209.57 o 13 3 0 36.53 41.29 92.69 o 14 3 0 1987.55 2590.01 229.63 o 15 3 0 9.66 -78.66 109.28 o 0 4 0 191814.27 201970.23 1667.21 o 1 4 0 9695.41 10622.27 107.09 o 2 4 0 45278.49 47443.47 479.65 o 3 4 0 30891.11 30463.03 489.58 o 4 4 0 17337.24 17730.03 212.36 o 5 4 0 31843.35 30856.90 288.48 o 6 4 0 242.27 220.52 24.96 o 7 4 0 16378.57 16878.69 234.73 o 8 4 0 1227.93 1296.65 76.48 o 9 4 0 3706.39 3647.85 138.28 o 10 4 0 708.83 889.87 221.18 o 11 4 0 1218.04 1105.41 141.17 o 12 4 0 338.24 370.64 111.05 o 13 4 0 38.09 3.42 99.20 o 14 4 0 51.82 68.65 109.28 o 15 4 0 28.46 -101.24 101.24 o 1 5 0 887.70 851.16 27.69 o 2 5 0 3960.93 4357.67 79.32 o 3 5 0 7751.04 7589.63 129.36 o 4 5 0 1042.30 1199.69 75.01 o 5 5 0 20766.52 21224.62 258.14 o 6 5 0 3208.01 2818.00 63.09 o 7 5 0 12166.92 11467.54 186.80 o 8 5 0 112.54 30.71 37.82 o 9 5 0 6312.87 6399.19 183.24 o 10 5 0 3965.31 3839.04 150.22 o 11 5 0 3370.06 3111.43 143.94 o 12 5 0 4215.38 3882.50 290.53 o 13 5 0 1260.84 1196.12 283.80 o 14 5 0 1435.25 1853.89 267.24 o 15 5 0 17.89 -85.64 112.27 o 0 6 0 362.69 481.63 30.32 o 1 6 0 47.80 9.20 22.00 o 2 6 0 2366.18 2195.59 55.37 o 3 6 0 913.27 906.55 40.49 o 4 6 0 21239.79 22492.32 262.78 o 5 6 0 3738.32 4130.02 97.26 o 6 6 0 8871.20 9311.58 136.13 o 7 6 0 9086.75 8566.86 160.48 o 8 6 0 123.33 59.25 40.09 o 9 6 0 1443.34 1665.29 94.77 o 10 6 0 59.02 49.27 63.39 o 11 6 0 6.42 0.43 58.62 o 12 6 0 26.88 111.40 87.18 o 13 6 0 60.45 -4.71 131.49 o 14 6 0 140.44 128.77 110.97 o 15 6 0 34.36 -86.89 109.78 o 1 7 0 6858.26 6938.36 79.21 o 2 7 0 3314.15 3552.73 68.14 o 3 7 0 188.90 178.08 29.27 o 4 7 0 4277.34 4709.11 158.34 o 5 7 0 400.63 449.96 55.97 o 6 7 0 3086.91 3009.21 90.74 o 7 7 0 1077.36 1062.41 71.36 o 8 7 0 67.96 24.52 40.84 o 9 7 0 2726.62 2581.93 101.17 o 10 7 0 1560.54 1708.06 132.23 o 11 7 0 895.93 962.49 113.19 o 12 7 0 299.53 409.64 115.73 o 13 7 0 330.97 199.44 105.26 o 14 7 0 312.88 252.28 118.27 o 15 7 0 17.72 -104.32 104.32 o 0 8 0 735.90 729.46 68.65 o 1 8 0 589.70 450.12 27.63 o 2 8 0 53048.13 55634.15 471.81 o 3 8 0 20591.29 21518.68 220.42 o 4 8 0 70439.38 71224.16 684.91 o 5 8 0 33935.27 32561.57 369.96 o 6 8 0 9775.67 10072.34 174.17 o 7 8 0 6763.33 6808.91 178.49 o 8 8 0 2329.81 2389.20 96.35 o 9 8 0 3337.70 3389.84 115.57 o 10 8 0 4439.96 4299.87 165.85 o 11 8 0 211.06 192.58 77.56 o 12 8 0 206.47 115.30 88.46 o 13 8 0 43.03 -91.02 91.02 o 14 8 0 271.28 76.90 104.40 o 15 8 0 4.23 37.93 127.33 o 1 9 0 1305.69 1271.92 32.78 o 2 9 0 13470.38 14053.91 179.56 o 3 9 0 5619.06 5460.57 91.93 o 4 9 0 725.24 845.85 75.02 o 5 9 0 6150.52 6449.00 132.12 o 6 9 0 786.89 704.38 60.65 o 7 9 0 14475.76 14125.73 226.98 o 8 9 0 304.39 389.56 69.46 o 9 9 0 9756.44 9751.69 224.66 o 10 9 0 2302.27 2382.64 128.21 o 11 9 0 1830.89 1875.55 179.44 o 12 9 0 1190.10 1197.79 156.93 o 13 9 0 581.60 339.65 144.59 o 14 9 0 1711.60 2167.81 216.79 o 15 9 0 30.57 -79.11 114.28 o 0 10 0 25752.19 26820.24 331.35 o 1 10 0 554.50 502.07 27.80 o 2 10 0 25693.49 26165.26 229.95 o 3 10 0 97.62 141.00 49.50 o 4 10 0 488.76 583.55 117.23 o 5 10 0 6262.37 6485.96 136.17 o 6 10 0 119.25 99.50 40.17 o 7 10 0 6713.33 6577.09 199.95 o 8 10 0 2809.50 3110.74 110.43 o 9 10 0 4058.77 4052.43 203.35 o 10 10 0 1091.00 1351.54 119.66 o 11 10 0 193.58 170.67 77.37 o 12 10 0 52.39 22.10 96.87 o 13 10 0 2.46 -5.76 88.88 o 14 10 0 15.13 107.22 118.42 o 15 10 0 86.29 42.73 122.26 o 1 11 0 892.59 871.65 35.50 o 2 11 0 12254.97 13285.21 141.38 o 3 11 0 7613.31 7380.27 117.31 o 4 11 0 13390.05 13319.80 209.78 o 5 11 0 742.14 871.56 65.79 o 6 11 0 639.58 709.57 83.24 o 7 11 0 25.20 39.21 46.70 o 8 11 0 1092.04 925.45 80.01 o 9 11 0 569.86 553.79 75.35 o 10 11 0 0.81 -48.49 63.79 o 11 11 0 900.63 869.99 110.92 o 12 11 0 264.43 162.02 197.79 o 13 11 0 12.68 34.89 92.33 o 14 11 0 0.82 -73.22 104.01 o 15 11 0 38.98 59.48 127.93 o 0 12 0 17988.31 18265.03 336.80 o 1 12 0 796.75 769.64 36.95 o 2 12 0 18734.31 18931.13 186.60 o 3 12 0 2704.93 2927.13 76.03 o 4 12 0 6627.51 6289.08 145.38 o 5 12 0 13775.72 13410.12 215.18 o 6 12 0 2306.77 2275.05 90.35 o 7 12 0 9595.33 9488.53 344.50 o 8 12 0 1856.41 1973.81 102.45 o 9 12 0 1944.70 2089.13 112.30 o 10 12 0 1294.55 1448.61 126.64 o 11 12 0 186.42 189.64 89.26 o 12 12 0 313.84 332.93 114.79 o 13 12 0 61.36 96.49 103.94 o 14 12 0 0.81 2.94 112.29 o 15 12 0 40.20 -78.55 135.86 o 1 13 0 263.44 330.92 29.52 o 2 13 0 998.40 1111.24 77.24 o 3 13 0 2003.90 1857.04 65.74 o 4 13 0 1031.15 948.51 54.40 o 5 13 0 5057.64 4915.80 125.66 o 6 13 0 144.09 81.38 46.04 o 7 13 0 13541.77 12888.62 249.82 o 8 13 0 28.12 -2.30 52.35 o 9 13 0 4979.10 4876.74 150.66 o 10 13 0 489.12 608.94 83.19 o 11 13 0 1385.70 1563.15 219.00 o 12 13 0 1746.23 2527.21 213.29 o 13 13 0 235.59 273.38 118.41 o 14 13 0 1743.71 2009.08 223.31 o 15 13 0 0.49 -120.21 167.74 o 0 14 0 22367.42 21663.45 307.25 o 1 14 0 2060.51 1943.55 53.12 o 2 14 0 18516.48 17438.51 168.50 o 3 14 0 6044.47 5803.67 111.87 o 4 14 0 1151.83 1292.67 63.89 o 5 14 0 1765.94 1737.46 67.75 o 6 14 0 9.27 -40.86 40.86 o 7 14 0 2202.13 2413.81 102.79 o 8 14 0 2167.12 2138.82 136.80 o 9 14 0 2147.65 2379.44 119.74 o 10 14 0 104.52 65.89 62.93 o 11 14 0 1170.84 1279.37 131.45 o 12 14 0 9.88 92.77 95.53 o 13 14 0 149.09 248.59 187.14 o 14 14 0 28.66 178.56 119.19 o 1 15 0 1787.82 1740.45 51.53 o 2 15 0 3521.85 3810.19 107.74 o 3 15 0 5992.57 5564.42 113.00 o 4 15 0 3405.24 3275.93 89.02 o 5 15 0 1148.37 1086.73 67.24 o 6 15 0 171.88 146.73 56.72 o 7 15 0 38.69 67.76 52.73 o 8 15 0 84.90 -3.36 53.60 o 9 15 0 142.12 61.77 59.81 o 10 15 0 393.27 477.14 82.67 o 11 15 0 20.39 -14.00 76.27 o 12 15 0 128.10 179.48 118.60 o 13 15 0 70.24 113.21 110.10 o 14 15 0 1.81 -112.32 112.32 o 0 16 0 17004.11 17488.17 276.03 o 1 16 0 2738.31 2701.33 70.98 o 2 16 0 5571.60 5522.31 102.41 o 3 16 0 2345.68 2270.16 81.52 o 4 16 0 39.77 76.40 36.36 o 5 16 0 3210.67 2829.34 87.97 o 6 16 0 162.77 177.39 58.05 o 7 16 0 3760.56 3438.18 124.31 o 8 16 0 974.40 950.86 116.71 o 9 16 0 212.19 143.19 63.26 o 10 16 0 465.37 434.86 83.42 o 11 16 0 1.18 -13.21 84.19 o 12 16 0 516.43 686.14 144.33 o 13 16 0 63.63 -115.25 115.25 o 14 16 0 63.32 48.20 172.72 o 1 17 0 1.42 5.93 30.21 o 2 17 0 303.48 504.16 48.41 o 3 17 0 69.06 63.37 47.85 o 4 17 0 3557.59 3571.60 99.29 o 5 17 0 1126.87 1167.52 95.55 o 6 17 0 885.00 818.09 82.58 o 7 17 0 1946.09 2142.19 120.51 o 8 17 0 133.18 127.98 62.98 o 9 17 0 1835.49 2143.06 130.76 o 10 17 0 277.24 233.65 75.71 o 11 17 0 1802.79 2198.19 168.54 o 12 17 0 1449.27 1847.51 203.61 o 13 17 0 169.82 324.12 130.67 o 14 17 0 465.25 282.48 150.38 o 0 18 0 15573.56 15235.41 261.98 o 1 18 0 1788.43 1786.89 74.71 o 2 18 0 9578.09 9510.00 145.15 o 3 18 0 6108.07 5949.97 143.45 o 4 18 0 7046.14 7277.98 144.06 o 5 18 0 1416.62 1553.48 87.03 o 6 18 0 1850.57 2128.88 109.61 o 7 18 0 1342.51 1456.62 107.97 o 8 18 0 68.65 -4.33 60.37 o 9 18 0 592.14 677.33 88.71 o 10 18 0 5.77 -3.64 61.50 o 11 18 0 681.66 832.49 156.02 o 12 18 0 44.96 -34.13 114.33 o 13 18 0 267.21 226.58 133.96 o 1 19 0 5756.44 5694.40 123.72 o 2 19 0 11.39 75.82 41.31 o 3 19 0 814.30 923.01 62.62 o 4 19 0 81.99 113.58 53.82 o 5 19 0 691.78 629.04 67.83 o 6 19 0 1617.94 2072.00 121.30 o 7 19 0 206.59 252.93 73.43 o 8 19 0 1911.16 2201.16 133.49 o 9 19 0 89.43 44.29 66.75 o 10 19 0 45.88 95.95 72.84 o 11 19 0 201.52 280.14 170.38 o 12 19 0 1.93 -98.69 98.69 o 13 19 0 3.40 -111.12 111.12 o 0 20 0 1014.31 1133.87 116.59 o 1 20 0 1651.21 1742.37 80.32 o 2 20 0 393.99 355.20 53.72 o 3 20 0 6536.85 6130.93 122.86 o 4 20 0 56.66 -12.19 39.38 o 5 20 0 1208.22 1300.93 84.05 o 6 20 0 709.69 877.89 90.20 o 7 20 0 2.88 -39.87 58.98 o 8 20 0 343.72 414.90 84.01 o 9 20 0 32.43 -36.35 66.22 o 10 20 0 283.65 289.10 84.25 o 11 20 0 0.18 -99.31 106.46 o 12 20 0 364.50 406.95 141.43 o 13 20 0 108.65 164.45 163.47 o 1 21 0 45.89 36.49 48.16 o 2 21 0 2004.36 1999.42 87.22 o 3 21 0 1.53 18.71 40.07 o 4 21 0 2055.29 2155.30 83.79 o 5 21 0 107.96 -3.23 49.84 o 6 21 0 315.66 232.17 71.50 o 7 21 0 592.39 396.54 81.07 o 8 21 0 10.33 -44.54 68.46 o 9 21 0 2085.50 2375.09 147.41 o 10 21 0 296.55 400.42 100.06 o 11 21 0 1225.87 1220.08 176.21 o 12 21 0 219.20 246.58 131.35 o 0 22 0 556.46 466.54 98.66 o 1 22 0 108.76 -31.29 47.97 o 2 22 0 2010.94 2122.92 133.78 o 3 22 0 1157.42 1349.59 81.02 o 4 22 0 3860.38 3831.66 106.00 o 5 22 0 2246.49 2405.44 103.13 o 6 22 0 761.27 968.23 99.35 o 7 22 0 925.09 901.60 98.27 o 8 22 0 40.13 42.34 67.72 o 9 22 0 86.01 29.41 73.20 o 10 22 0 218.91 124.45 93.09 o 11 22 0 110.57 104.29 134.89 o 12 22 0 33.38 126.80 144.22 o 1 23 0 1456.37 1558.98 103.44 o 2 23 0 88.56 -51.36 51.36 o 3 23 0 594.93 617.08 70.54 o 4 23 0 115.00 126.79 51.50 o 5 23 0 704.01 678.75 79.75 o 6 23 0 1377.33 1777.18 144.47 o 7 23 0 417.33 501.77 89.74 o 8 23 0 424.73 372.90 86.65 o 9 23 0 241.26 207.52 79.99 o 10 23 0 9.76 87.15 94.04 o 11 23 0 4.78 62.39 129.69 o 0 24 0 7.32 -62.55 69.55 o 1 24 0 106.52 64.20 54.07 o 2 24 0 30.46 -45.64 45.64 o 3 24 0 1121.45 1107.81 98.35 o 4 24 0 11.96 -13.01 50.42 o 5 24 0 441.86 408.63 73.88 o 6 24 0 607.59 752.41 88.39 o 7 24 0 37.73 86.79 70.05 o 8 24 0 353.89 285.28 86.29 o 9 24 0 57.01 -39.01 91.34 o 10 24 0 519.63 512.66 120.58 o 11 24 0 151.50 206.40 141.43 o 1 25 0 722.86 781.96 92.10 o 2 25 0 1244.87 1360.26 168.82 o 3 25 0 269.68 276.07 72.52 o 4 25 0 1233.38 1322.41 97.36 o 5 25 0 178.11 125.08 71.18 o 6 25 0 280.73 304.99 73.91 o 7 25 0 259.75 314.08 81.24 o 8 25 0 7.36 -4.24 84.42 o 9 25 0 485.01 651.99 122.01 o 10 25 0 4.60 66.46 102.89 o 0 26 0 966.60 1161.35 144.81 o 1 26 0 0.27 -54.77 54.77 o 2 26 0 1969.35 2328.26 157.65 o 3 26 0 215.73 353.43 75.64 o 4 26 0 1155.46 1038.42 104.71 o 5 26 0 983.66 1140.39 186.01 o 6 26 0 199.07 -34.26 75.86 o 7 26 0 422.83 375.18 97.17 o 8 26 0 0.47 -33.96 108.61 o 9 26 0 247.83 309.81 115.62 o 10 26 0 136.57 145.33 144.76 o 1 27 0 299.23 273.60 77.30 o 2 27 0 55.58 -18.16 63.61 o 3 27 0 695.68 927.14 101.14 o 4 27 0 182.95 198.67 78.27 o 5 27 0 475.20 473.94 94.40 o 6 27 0 48.28 2.59 83.97 o 7 27 0 124.43 134.62 89.67 o 8 27 0 80.67 -61.18 103.55 o 9 27 0 118.96 30.80 125.07 o 0 28 0 0.00 -10.93 88.78 o 1 28 0 2.56 -28.05 66.68 o 2 28 0 3.63 -21.39 69.48 o 3 28 0 18.16 96.23 100.80 o 4 28 0 67.49 134.36 117.14 o 5 28 0 68.46 15.05 102.13 o 6 28 0 202.55 248.09 118.97 o 7 28 0 253.68 256.67 133.96 o 8 28 0 322.38 528.41 206.12 o 1 29 0 1060.70 1279.78 160.82 o 2 29 0 45.08 9.60 101.34 o 3 29 0 177.41 145.31 109.63 o 4 29 0 342.91 211.81 153.11 o 5 29 0 37.82 -68.65 151.29 o 6 29 0 366.60 632.99 212.42 o 7 29 0 133.60 134.23 159.62 o 0 30 0 896.93 1074.48 213.84 o 1 30 0 31.83 53.05 107.49 o 2 30 0 471.82 586.79 209.88 o 3 30 0 201.29 153.51 111.66 o 4 30 0 18.01 -145.19 145.19 o 5 30 0 224.63 86.10 167.94 o 6 30 0 6.58 125.09 171.60 o 1 31 0 231.44 283.48 125.06 o 2 31 0 3.17 -74.25 144.90 o 3 31 0 110.71 14.81 118.09 o 4 31 0 1.43 112.30 168.35 o 5 31 0 12.57 -140.54 140.54 o 0 32 0 5.47 21.32 148.85 o 1 32 0 1.03 29.37 114.61 o 2 32 0 9.68 43.07 154.14 o 3 32 0 20.08 24.46 113.47 o 1 33 0 540.05 583.54 211.10 o 2 33 0 5.04 172.41 187.03 o -16 1 1 70.11 5.25 118.80 o -15 1 1 442.87 558.70 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