#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180765 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/86/2008627.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_2008627_Fobs loop_ _publ_author_name 'Lo, K. M.' 'Kumar Das, V. G.' 'Ng, S. W.' _publ_section_title ; Triphenyltin N,N-dimethylthiocarbamoylacetate, triphenyltin N,N-pentamethylenecarbamoylthioacetate and cyclopentyldiphenyltin N,N-dimethylthiocarbamoylacetate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 889 _journal_page_last 894 _journal_volume 55 _journal_year 1999 _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 97.713 _cell_angle_gamma 90.000 _cell_length_a 12.1933 _cell_length_b 17.5619 _cell_length_c 21.8402 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.8417 _cod_data_source_file sk1236ipt186sup2.hkl _cod_data_source_block ipt186 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ph3SnO2CCH2OC(S)NMe2 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.99 _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 82046.39 88263.05 541.12 o 2 0 0 31171.98 27518.04 114.46 o 3 0 0 139609.02 170271.77 1314.38 o 4 0 0 7386.98 6720.27 86.19 o 5 0 0 11034.77 10873.84 119.50 o 6 0 0 1111.26 1030.60 53.94 o 7 0 0 11349.80 11012.44 152.66 o 8 0 0 25848.83 25929.66 248.48 o 9 0 0 4240.53 3949.86 114.15 o 10 0 0 3563.42 3623.44 120.11 o 11 0 0 7918.08 7940.82 185.37 o 12 0 0 3733.71 3652.63 145.02 o 13 0 0 21.25 -14.21 75.34 o 14 0 0 197.95 144.72 87.87 o 1 1 0 9075.12 10693.97 57.31 o 2 1 0 20759.60 18240.07 97.65 o 3 1 0 9778.75 10256.15 92.00 o 4 1 0 19986.28 18433.53 137.54 o 5 1 0 8005.92 7570.39 103.00 o 6 1 0 1285.52 1195.79 59.29 o 7 1 0 3240.03 3765.87 95.82 o 8 1 0 8798.98 8861.70 153.12 o 9 1 0 6504.05 6471.18 143.19 o 10 1 0 740.29 857.61 75.19 o 11 1 0 1324.94 1481.71 97.50 o 12 1 0 0.20 9.63 73.05 o 13 1 0 375.19 259.94 97.65 o 14 1 0 505.32 592.62 96.58 o 0 2 0 5.50 -9.32 18.34 o 1 2 0 6757.59 6904.72 55.32 o 2 2 0 30617.27 29856.90 131.73 o 3 2 0 15202.57 12974.30 105.29 o 4 2 0 6235.00 4979.84 79.01 o 5 2 0 39575.16 42449.16 238.85 o 6 2 0 74899.97 70548.36 339.25 o 7 2 0 5973.02 5903.77 113.24 o 8 2 0 7632.01 7681.65 145.48 o 9 2 0 2713.13 2414.20 101.47 o 10 2 0 531.73 376.39 71.21 o 11 2 0 290.00 195.30 74.57 o 12 2 0 288.76 148.54 84.05 o 13 2 0 4323.05 4514.36 173.60 o 14 2 0 2153.39 1951.93 139.98 o 1 3 0 4416.09 5368.76 57.00 o 2 3 0 153656.58 174680.97 1290.84 o 3 3 0 34805.75 37214.88 181.39 o 4 3 0 9114.36 8092.57 98.57 o 5 3 0 5859.27 5469.16 92.15 o 6 3 0 60.74 116.45 42.94 o 7 3 0 1787.97 1791.01 75.19 o 8 3 0 11898.67 11481.89 174.06 o 9 3 0 5752.43 5530.59 139.67 o 10 3 0 3569.32 2977.79 122.71 o 11 3 0 332.00 471.75 83.59 o 12 3 0 4.52 29.34 76.56 o 13 3 0 12.86 115.99 79.16 o 14 3 0 351.60 183.53 88.79 o 0 4 0 466.20 246.19 31.33 o 1 4 0 63031.76 60958.49 199.88 o 2 4 0 93.30 231.52 32.24 o 3 4 0 1111.17 1064.22 43.86 o 4 4 0 18321.49 16830.18 144.87 o 5 4 0 910.04 1221.16 55.17 o 6 4 0 568.31 781.51 54.10 o 7 4 0 14055.58 13123.91 171.92 o 8 4 0 18027.21 17056.81 210.89 o 9 4 0 2763.23 3013.09 111.71 o 10 4 0 6534.71 6983.58 166.42 o 11 4 0 9119.48 8959.96 202.64 o 12 4 0 2495.23 2405.34 128.06 o 13 4 0 1.30 -47.83 75.19 o 14 4 0 261.84 284.54 94.29 o 1 5 0 9917.06 9836.06 92.61 o 2 5 0 16074.59 14168.72 117.21 o 3 5 0 32345.47 33259.67 192.40 o 4 5 0 55386.04 57075.11 275.83 o 5 5 0 4473.39 4188.71 88.63 o 6 5 0 837.14 842.63 55.47 o 7 5 0 595.54 669.03 62.96 o 8 5 0 939.36 1110.06 73.20 o 9 5 0 2972.52 2986.65 112.17 o 10 5 0 1642.06 1663.72 102.23 o 11 5 0 437.88 454.17 79.16 o 12 5 0 11.19 -64.34 75.03 o 13 5 0 142.71 104.83 82.37 o 0 6 0 918.75 813.14 38.82 o 1 6 0 9349.84 9293.56 98.11 o 2 6 0 20865.73 20129.49 149.76 o 3 6 0 11380.24 10482.17 117.82 o 4 6 0 7184.12 7421.86 111.40 o 5 6 0 26189.96 26210.54 213.18 o 6 6 0 19313.91 18315.25 194.84 o 7 6 0 5938.93 5340.49 121.18 o 8 6 0 1138.26 1071.86 76.26 o 9 6 0 1575.82 1549.87 92.76 o 10 6 0 719.17 716.86 82.52 o 11 6 0 2.58 -34.38 63.57 o 12 6 0 501.58 435.83 85.12 o 13 6 0 2131.64 2244.88 136.16 o 1 7 0 4943.22 4248.92 75.80 o 2 7 0 20704.07 20768.42 162.90 o 3 7 0 32304.46 31553.78 212.42 o 4 7 0 5533.02 5302.13 100.86 o 5 7 0 3692.58 3708.86 90.47 o 6 7 0 319.20 331.15 52.72 o 7 7 0 1936.25 2005.11 86.34 o 8 7 0 3101.66 2802.36 106.51 o 9 7 0 3878.31 4159.52 132.65 o 10 7 0 3730.88 3766.94 138.76 o 11 7 0 1123.01 1047.56 97.65 o 12 7 0 2.57 17.73 82.67 o 13 7 0 321.67 386.32 91.38 o 0 8 0 41827.68 38598.02 222.50 o 1 8 0 10665.39 10199.61 120.42 o 2 8 0 3834.10 4006.55 81.30 o 3 8 0 8837.62 8751.06 121.80 o 4 8 0 3284.70 3476.74 85.73 o 5 8 0 225.33 280.27 50.28 o 6 8 0 1739.89 1748.84 78.09 o 7 8 0 6963.23 7470.15 150.07 o 8 8 0 6771.45 6627.82 150.68 o 9 8 0 1030.27 796.48 89.70 o 10 8 0 1552.20 1524.20 101.62 o 11 8 0 5003.52 5222.21 169.78 o 12 8 0 2221.06 2194.76 138.30 o 13 8 0 14.66 -63.88 79.16 o 1 9 0 2149.86 2179.47 67.55 o 2 9 0 6159.94 6250.36 106.51 o 3 9 0 6867.80 6723.18 114.31 o 4 9 0 6335.32 6612.08 123.78 o 5 9 0 1828.88 1868.34 78.09 o 6 9 0 63.99 27.35 55.93 o 7 9 0 182.93 255.36 60.67 o 8 9 0 4080.22 3806.67 130.96 o 9 9 0 5159.27 4874.40 148.54 o 10 9 0 1171.42 1132.37 99.03 o 11 9 0 180.67 216.24 76.71 o 12 9 0 62.31 15.13 81.91 o 0 10 0 83.95 102.54 38.20 o 1 10 0 2538.51 2611.18 78.55 o 2 10 0 13541.29 14305.49 166.57 o 3 10 0 16897.80 16422.31 183.84 o 4 10 0 172.81 243.59 55.63 o 5 10 0 32611.27 32332.07 282.71 o 6 10 0 13635.93 13394.70 202.33 o 7 10 0 2312.53 2355.82 102.54 o 8 10 0 314.24 309.15 68.16 o 9 10 0 550.65 433.24 85.58 o 10 10 0 34.02 -68.16 75.34 o 11 10 0 56.12 142.12 71.52 o 12 10 0 126.78 139.98 80.23 o 1 11 0 533.42 477.09 59.14 o 2 11 0 3603.82 3420.50 99.48 o 3 11 0 4394.22 4320.74 108.04 o 4 11 0 4167.96 4100.38 118.28 o 5 11 0 1491.11 1601.06 85.42 o 6 11 0 111.71 181.24 60.06 o 7 11 0 183.79 179.25 70.30 o 8 11 0 3277.83 3184.24 131.88 o 9 11 0 2916.83 3070.09 138.15 o 10 11 0 1411.80 1283.20 114.92 o 11 11 0 109.35 58.99 82.06 o 12 11 0 14.32 64.34 90.62 o 0 12 0 27967.14 27626.99 250.93 o 1 12 0 14569.17 14707.25 184.91 o 2 12 0 281.65 318.78 53.18 o 3 12 0 6457.45 6657.92 137.08 o 4 12 0 2880.87 2961.13 104.83 o 5 12 0 1344.33 1406.07 83.29 o 6 12 0 458.30 444.85 70.75 o 7 12 0 3808.21 3689.00 132.65 o 8 12 0 6922.15 6962.64 183.07 o 9 12 0 840.00 678.51 97.04 o 10 12 0 1077.57 1044.96 104.22 o 11 12 0 3600.80 4023.52 166.11 o 1 13 0 1381.32 1461.23 80.08 o 2 13 0 3783.98 3582.94 106.51 o 3 13 0 5295.67 5411.86 130.05 o 4 13 0 885.88 895.51 84.51 o 5 13 0 1047.49 1107.46 87.56 o 6 13 0 6.77 132.65 61.89 o 7 13 0 1842.18 1776.04 109.88 o 8 13 0 518.20 470.22 85.12 o 9 13 0 915.63 1118.93 107.28 o 10 13 0 474.47 619.37 90.31 o 11 13 0 352.44 410.01 87.87 o 0 14 0 175.32 189.03 60.67 o 1 14 0 871.85 858.37 73.96 o 2 14 0 5464.46 5364.64 138.91 o 3 14 0 3552.06 3660.57 121.34 o 4 14 0 138.64 303.65 62.96 o 5 14 0 7295.33 7761.42 181.24 o 6 14 0 6858.31 6895.56 177.11 o 7 14 0 512.84 466.70 84.51 o 8 14 0 284.45 375.17 83.59 o 9 14 0 264.87 217.46 86.95 o 10 14 0 29.45 -50.12 84.81 o 1 15 0 3327.35 3277.77 123.48 o 2 15 0 2238.37 2361.48 107.12 o 3 15 0 1080.89 1184.79 82.67 o 4 15 0 1718.13 1810.73 103.46 o 5 15 0 1176.49 1138.03 97.19 o 6 15 0 17.87 -67.39 67.39 o 7 15 0 404.77 428.50 88.63 o 8 15 0 644.89 637.40 94.29 o 9 15 0 781.52 761.33 104.07 o 0 16 0 6735.40 6732.04 160.00 o 1 16 0 2847.67 2901.53 118.59 o 2 16 0 122.69 70.30 62.96 o 3 16 0 1823.14 1592.50 100.71 o 4 16 0 508.07 486.11 80.99 o 5 16 0 163.20 34.69 69.68 o 6 16 0 0.24 85.42 66.02 o 7 16 0 982.08 1162.78 106.97 o 8 16 0 1251.28 1314.38 122.41 o 9 16 0 123.86 63.88 80.53 o 1 17 0 122.30 194.69 59.60 o 2 17 0 668.84 531.96 80.53 o 3 17 0 1886.10 1891.72 112.78 o 4 17 0 2004.81 1886.07 126.84 o 5 17 0 623.71 668.12 87.87 o 6 17 0 21.08 132.80 73.81 o 7 17 0 381.31 427.58 92.15 o 8 17 0 507.14 550.60 99.03 o 0 18 0 91.30 71.82 70.14 o 1 18 0 350.88 463.19 74.73 o 2 18 0 1217.69 1249.58 103.15 o 3 18 0 569.59 623.34 86.49 o 4 18 0 250.39 346.13 83.74 o 5 18 0 2333.79 2583.98 141.51 o 6 18 0 1400.71 1444.12 119.96 o 7 18 0 270.05 230.14 82.67 o 1 19 0 206.20 176.20 80.23 o 2 19 0 664.97 696.23 95.05 o 3 19 0 1218.82 1177.91 109.72 o 4 19 0 750.73 691.19 101.32 o 5 19 0 83.62 83.90 80.08 o 0 20 0 2273.80 2164.04 141.66 o 1 20 0 950.80 1169.97 105.14 o 2 20 0 0.03 -73.05 75.80 o 3 20 0 299.39 134.48 92.45 o 4 20 0 253.16 172.38 88.02 o -14 1 1 358.95 366.61 97.19 o -13 1 1 776.62 876.86 87.56 o -12 1 1 3360.73 3691.60 143.95 o -11 1 1 152.19 152.36 69.23 o -10 1 1 3172.02 3537.56 115.07 o -9 1 1 5827.27 5435.54 132.95 o -8 1 1 484.10 398.85 60.67 o -7 1 1 9070.02 9635.10 143.34 o -6 1 1 12313.35 12400.78 143.65 o -5 1 1 2184.24 2175.96 62.35 o -4 1 1 28385.93 28158.80 166.72 o -3 1 1 12143.41 13252.74 102.69 o -2 1 1 1846.20 2171.07 40.80 o -1 1 1 86657.72 94802.23 634.95 o 0 1 1 269.66 314.32 10.91 o 1 1 1 43246.57 43166.18 118.74 o 2 1 1 1087.62 801.07 32.55 o 3 1 1 13.46 66.63 31.94 o 4 1 1 20041.90 19149.48 142.27 o 5 1 1 14046.02 13857.28 138.15 o 6 1 1 6709.75 7100.63 114.00 o 7 1 1 14427.79 14031.80 171.92 o 8 1 1 1856.44 1922.44 82.67 o 9 1 1 2930.50 3047.93 110.95 o 10 1 1 459.90 467.93 70.91 o 11 1 1 290.75 178.18 73.96 o 12 1 1 2490.98 2219.05 125.62 o 13 1 1 1088.43 1235.37 109.57 o 14 1 1 155.78 87.11 89.70 o -14 2 1 79.49 78.55 94.29 o -13 2 1 22.82 78.40 91.38 o -12 2 1 39.41 70.60 69.84 o -11 2 1 4.14 82.67 62.81 o -10 2 1 1014.95 866.32 81.45 o -9 2 1 3.04 53.64 53.33 o -8 2 1 21.29 -37.59 49.05 o -7 2 1 111.83 175.43 43.86 o -6 2 1 589.82 498.34 52.57 o -5 2 1 1041.46 1122.90 52.87 o -4 2 1 278.54 294.94 35.45 o -3 2 1 9584.97 10526.94 95.66 o -2 2 1 3705.64 3736.98 53.18 o -1 2 1 427.40 325.96 24.76 o 0 2 1 24.80 72.66 13.94 o 1 2 1 5537.01 5509.20 52.26 o 2 2 1 34537.38 34880.60 145.63 o 3 2 1 4234.53 4292.93 66.17 o 4 2 1 1984.26 2020.09 55.32 o 5 2 1 584.41 606.84 49.05 o 6 2 1 1266.06 1272.51 66.32 o 7 2 1 31.17 73.20 48.60 o 8 2 1 12.59 32.24 55.17 o 9 2 1 530.04 546.93 72.89 o 10 2 1 466.59 447.45 70.14 o 11 2 1 50.13 78.24 63.72 o 12 2 1 429.97 349.03 80.99 o 13 2 1 22.34 0.00 86.34 o 14 2 1 25.24 -85.73 85.73 o -14 3 1 539.39 614.48 97.50 o -13 3 1 338.17 424.98 93.22 o -12 3 1 3724.38 4221.26 152.36 o -11 3 1 142.91 -31.79 72.28 o -10 3 1 725.63 870.29 81.91 o -9 3 1 2747.13 2795.48 103.61 o -8 3 1 648.76 578.72 64.03 o -7 3 1 7059.88 6826.18 125.00 o -6 3 1 4787.17 4281.93 94.14 o -5 3 1 521.93 421.77 43.40 o -4 3 1 8235.72 7774.10 97.19 o -3 3 1 6800.53 6344.80 79.77 o -2 3 1 42168.22 41461.05 167.64 o -1 3 1 15886.37 18127.90 99.18 o 0 3 1 1820.21 1807.51 25.56 o 1 3 1 7429.89 7802.83 68.92 o 2 3 1 11610.51 11657.33 94.14 o 3 3 1 2175.32 2499.32 56.08 o 4 3 1 27569.53 27743.90 179.56 o 5 3 1 25428.54 25231.59 189.95 o 6 3 1 660.41 650.39 56.24 o 7 3 1 16787.59 15983.88 187.66 o 8 3 1 512.24 526.30 59.29 o 9 3 1 5654.11 6079.97 144.11 o 10 3 1 2206.54 2126.60 103.15 o 11 3 1 711.92 699.75 84.81 o 12 3 1 1942.97 1884.84 120.88 o 13 3 1 1464.76 1400.11 119.20 o 14 3 1 43.35 -93.22 93.22 o -14 4 1 5.07 -60.52 85.42 o -13 4 1 7.94 58.38 76.26 o -12 4 1 152.15 244.20 79.77 o -11 4 1 0.94 -23.53 76.87 o -10 4 1 18.33 -60.67 66.63 o -9 4 1 1296.15 1526.79 83.74 o -8 4 1 57.60 76.71 61.13 o -7 4 1 11.54 -25.37 46.76 o -6 4 1 841.95 708.61 51.04 o -5 4 1 369.01 180.63 40.80 o -4 4 1 1045.64 1299.25 50.89 o -3 4 1 40.75 114.00 31.79 o -2 4 1 5757.37 5857.78 73.35 o -1 4 1 6473.69 7457.61 75.19 o 0 4 1 58656.73 63258.32 138.48 o 1 4 1 9.43 27.05 28.27 o 2 4 1 4469.29 4489.76 66.93 o 3 4 1 27.08 117.21 32.40 o 4 4 1 380.90 279.04 38.97 o 5 4 1 148.63 364.62 42.48 o 6 4 1 1047.08 1270.82 62.81 o 7 4 1 766.95 662.46 64.79 o 8 4 1 381.97 293.87 60.36 o 9 4 1 0.91 45.85 59.90 o 10 4 1 22.66 -5.35 66.02 o 11 4 1 51.78 86.80 69.84 o 12 4 1 292.93 278.28 79.92 o 13 4 1 52.88 207.53 74.42 o 14 4 1 3.21 53.33 74.57 o -14 5 1 118.97 143.65 90.31 o -13 5 1 504.41 632.81 96.12 o -12 5 1 2527.72 2422.30 130.66 o -11 5 1 410.83 511.48 79.77 o -10 5 1 1427.83 1160.64 96.12 o -9 5 1 5793.63 5934.03 145.48 o -8 5 1 280.17 223.11 56.39 o -7 5 1 6494.98 6522.53 128.21 o -6 5 1 5675.05 5393.37 106.67 o -5 5 1 40.25 -9.93 41.87 o -4 5 1 31961.18 30658.57 204.01 o -3 5 1 6144.93 7102.77 92.76 o -2 5 1 2744.48 3012.78 60.52 o -1 5 1 6364.24 5970.55 74.12 o 0 5 1 4949.79 4867.51 47.17 o 1 5 1 25930.41 24663.11 143.95 o 2 5 1 30.89 -18.64 31.02 o 3 5 1 3691.29 3819.66 72.59 o 4 5 1 14681.06 14719.62 145.02 o 5 5 1 2824.62 2603.24 75.03 o 6 5 1 5085.29 5207.69 107.58 o 7 5 1 5422.78 5478.03 122.41 o 8 5 1 671.23 687.98 68.00 o 9 5 1 1028.82 770.66 75.95 o 10 5 1 3479.57 3973.24 135.55 o 11 5 1 15.04 122.25 70.91 o 12 5 1 734.21 812.68 94.59 o 13 5 1 865.89 770.20 106.67 o -13 6 1 13.84 49.36 86.34 o -12 6 1 0.17 37.90 74.42 o -11 6 1 0.85 90.01 77.48 o -10 6 1 26.08 77.94 74.27 o -9 6 1 50.47 -15.13 63.42 o -8 6 1 80.08 131.42 53.94 o -7 6 1 33.38 92.91 47.83 o -6 6 1 351.81 384.79 54.25 o -5 6 1 2114.32 1847.56 70.30 o -4 6 1 6280.24 6331.81 102.23 o -3 6 1 958.86 934.78 51.65 o -2 6 1 1254.39 1232.01 45.69 o -1 6 1 454.29 503.07 36.83 o 0 6 1 493.98 639.29 25.44 o 1 6 1 548.40 627.16 37.44 o 2 6 1 2456.46 2665.43 62.04 o 3 6 1 1608.39 1844.04 57.92 o 4 6 1 32.04 147.77 37.13 o 5 6 1 626.65 802.44 56.08 o 6 6 1 1147.49 1086.83 65.25 o 7 6 1 228.07 241.14 52.26 o 8 6 1 407.11 598.28 66.17 o 9 6 1 11.72 -33.31 64.49 o 10 6 1 355.46 342.00 74.27 o 11 6 1 368.29 446.07 78.85 o 12 6 1 2.31 -81.76 81.76 o 13 6 1 8.88 26.90 79.01 o -13 7 1 193.47 66.02 86.95 o -12 7 1 885.23 970.08 106.05 o -11 7 1 6.63 -57.61 74.88 o -10 7 1 3368.67 3520.90 137.54 o -9 7 1 3853.41 3608.31 127.30 o -8 7 1 2.69 -13.91 57.76 o -7 7 1 7331.71 6964.32 141.36 o -6 7 1 326.18 292.34 52.11 o -5 7 1 2796.52 2510.93 79.77 o -4 7 1 6677.64 7102.32 112.01 o -3 7 1 100.30 207.98 38.20 o 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