#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180765 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/86/2008628.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_2008628_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.114 _cell_angle_gamma 90.000 _cell_length_a 27.4036 _cell_length_b 17.8545 _cell_length_c 21.6815 _exptl_crystal_F_000 4480.00 _reflns_d_resolution_high 0.8415 _cod_data_source_file sk1236loh11sup3.hkl _cod_data_source_block loh11 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ph3SnO2CCH2SC(S)N(CH2)5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 779.90 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 471868.06 338359.69 4186.95 o 4 0 0 1654.02 2488.04 268.15 o 6 0 0 544523.75 602773.56 2443.98 o 8 0 0 242859.11 214417.50 1742.97 o 10 0 0 111929.39 101431.11 1380.97 o 12 0 0 321.69 40.22 448.19 o 14 0 0 90.20 -166.64 494.16 o 16 0 0 86605.74 94652.69 1754.46 o 18 0 0 153976.64 144020.80 2279.26 o 20 0 0 52169.29 51476.91 1384.80 o 22 0 0 1107.75 925.11 513.31 o 24 0 0 5663.22 5006.72 641.64 o 26 0 0 13208.02 15437.71 863.82 o 28 0 0 4919.09 5391.71 706.76 o 30 0 0 35.93 63.21 796.78 o 32 0 0 8.25 -283.47 875.31 o 1 1 0 41810.90 17349.23 296.88 o 3 1 0 1646.03 13610.46 379.24 o 5 1 0 80592.21 58554.11 827.43 o 7 1 0 176435.77 177776.89 1493.97 o 9 1 0 86419.62 83315.73 1214.33 o 11 1 0 31150.61 32049.53 896.38 o 13 1 0 4226.58 3587.45 388.82 o 15 1 0 538.18 995.98 362.00 o 17 1 0 3106.94 4229.09 446.28 o 19 1 0 29890.20 27607.83 831.26 o 21 1 0 5639.09 6596.46 593.76 o 23 1 0 3341.58 3669.81 582.27 o 25 1 0 5571.73 4926.28 681.86 o 27 1 0 4910.90 5046.94 643.56 o 29 1 0 1580.68 0.00 978.74 o 31 1 0 58.20 -203.03 871.48 o 0 2 0 1636.20 1451.83 235.59 o 2 2 0 55671.25 30174.40 559.28 o 4 2 0 103820.35 136773.13 1124.31 o 6 2 0 83201.06 69400.73 971.08 o 8 2 0 17063.28 15604.34 457.77 o 10 2 0 38426.59 39239.74 955.76 o 12 2 0 210843.38 209744.05 2149.02 o 14 2 0 220743.80 231130.83 2459.31 o 16 2 0 14629.24 14769.25 570.77 o 18 2 0 2417.89 2620.20 436.70 o 20 2 0 196.03 992.15 402.22 o 22 2 0 5118.17 5805.42 591.84 o 24 2 0 5754.42 6027.60 656.96 o 26 2 0 1365.59 312.20 806.36 o 28 2 0 1875.33 1179.85 641.64 o 30 2 0 11898.10 12438.27 959.59 o 32 2 0 8697.76 7088.70 911.71 o 1 3 0 14.51 51.71 411.80 o 3 3 0 314939.97 338043.69 1777.44 o 5 3 0 510425.66 491890.19 2355.88 o 7 3 0 49494.83 54815.36 967.25 o 9 3 0 37796.07 33298.33 879.14 o 11 3 0 26227.01 32300.44 940.44 o 13 3 0 44065.89 43555.02 1151.12 o 15 3 0 5211.71 4368.91 429.04 o 17 3 0 6956.70 6722.87 496.08 o 19 3 0 3730.82 3897.73 480.75 o 21 3 0 31291.89 30879.24 928.94 o 23 3 0 27014.21 28151.79 967.25 o 25 3 0 3031.63 2662.33 586.10 o 27 3 0 358.90 1022.80 559.28 o 29 3 0 291.10 -436.70 821.68 o 31 3 0 738.92 -616.74 957.67 o 0 4 0 45951.46 35573.77 756.56 o 2 4 0 608249.81 541857.81 2421.00 o 4 4 0 21063.42 23271.48 612.91 o 6 4 0 7281.02 8946.59 362.00 o 8 4 0 6486.45 7554.13 360.09 o 10 4 0 66053.99 60544.16 1177.94 o 12 4 0 10936.70 12331.01 496.08 o 14 4 0 15253.94 16542.87 595.67 o 16 4 0 57856.77 55763.46 1451.83 o 18 4 0 86747.52 92886.73 1888.53 o 20 4 0 34981.18 36542.93 1043.86 o 22 4 0 1032.89 342.85 536.30 o 24 4 0 11189.21 12283.13 750.82 o 26 4 0 8760.44 8871.89 710.59 o 28 4 0 2214.26 2036.02 664.63 o 30 4 0 63.97 65.12 586.10 o 1 5 0 3536.54 4244.41 344.76 o 3 5 0 18344.07 22555.14 593.76 o 5 5 0 18389.44 16514.13 520.97 o 7 5 0 189508.50 191839.39 1861.72 o 9 5 0 376548.63 402880.13 2855.78 o 11 5 0 65120.90 67224.90 1336.91 o 13 5 0 346.90 532.47 337.10 o 15 5 0 5967.65 6042.92 471.18 o 17 5 0 5653.06 6380.03 494.16 o 19 5 0 255.51 222.18 620.57 o 21 5 0 482.97 -126.41 685.69 o 23 5 0 2749.18 3924.55 520.97 o 25 5 0 13102.39 11294.81 831.26 o 27 5 0 10392.39 10130.28 814.02 o 29 5 0 1062.58 289.22 639.73 o 31 5 0 12.01 210.69 980.66 o 0 6 0 19548.75 17619.29 496.08 o 2 6 0 26968.09 27261.15 791.04 o 4 6 0 50359.36 48071.41 999.81 o 6 6 0 57288.44 55004.97 1086.00 o 8 6 0 14033.32 12905.62 450.11 o 10 6 0 22560.71 25372.62 768.05 o 12 6 0 109471.42 112078.52 1781.27 o 14 6 0 46409.48 42248.75 1089.83 o 16 6 0 24655.86 27697.85 837.01 o 18 6 0 697.13 107.26 427.12 o 20 6 0 4422.15 4290.38 543.96 o 22 6 0 124.37 609.08 507.57 o 24 6 0 3034.85 3298.23 553.54 o 26 6 0 95.60 -612.91 796.78 o 28 6 0 1258.16 63.21 990.24 o 30 6 0 7205.66 7081.04 848.50 o 1 7 0 29177.16 25441.57 714.42 o 3 7 0 107903.29 112040.23 1515.04 o 5 7 0 126468.91 130883.42 1649.11 o 7 7 0 129080.11 126238.70 1704.66 o 9 7 0 276.33 -480.75 480.75 o 11 7 0 9613.28 8243.66 488.41 o 13 7 0 13744.82 13754.12 570.77 o 15 7 0 9392.50 10861.94 607.17 o 17 7 0 4069.31 4470.42 505.65 o 19 7 0 25636.98 27598.25 902.13 o 21 7 0 34332.99 34679.30 1063.02 o 23 7 0 24795.35 25079.57 957.67 o 25 7 0 5283.60 4966.50 727.83 o 27 7 0 213.14 -243.25 817.85 o 29 7 0 1.23 -134.07 907.88 o 0 8 0 159720.06 146208.11 1829.16 o 2 8 0 27094.15 28165.20 769.97 o 4 8 0 22588.66 24480.07 746.99 o 6 8 0 51.23 45.97 471.18 o 8 8 0 766.90 258.57 386.90 o 10 8 0 1166.09 823.60 358.17 o 12 8 0 19460.94 20295.03 651.22 o 14 8 0 21393.36 22911.40 725.92 o 16 8 0 17873.13 18870.01 702.93 o 18 8 0 11682.33 12963.08 685.69 o 20 8 0 8150.91 9371.80 708.68 o 22 8 0 804.97 1741.05 505.65 o 24 8 0 2345.87 1819.58 597.59 o 26 8 0 3701.43 5592.82 678.03 o 28 8 0 655.10 -195.37 950.01 o 1 9 0 1741.99 1616.55 371.58 o 3 9 0 31982.60 34681.21 1036.20 o 5 9 0 10713.32 9864.04 507.57 o 7 9 0 97494.00 96840.02 1714.24 o 9 9 0 109858.67 115922.63 1880.87 o 11 9 0 63281.40 65930.13 1541.86 o 13 9 0 1900.06 99.60 632.06 o 15 9 0 3189.25 3528.07 515.23 o 17 9 0 20619.40 20840.91 802.53 o 19 9 0 8326.25 7305.14 633.98 o 21 9 0 14.05 143.65 722.09 o 23 9 0 247.85 503.74 543.96 o 25 9 0 1054.03 1396.29 633.98 o 27 9 0 6694.19 7161.49 771.89 o 29 9 0 2302.17 2924.74 693.36 o 0 10 0 11820.83 11070.71 526.72 o 2 10 0 24758.74 25048.93 750.82 o 4 10 0 22382.63 22924.80 743.16 o 6 10 0 14930.00 17661.43 616.74 o 8 10 0 2379.27 1840.65 400.31 o 10 10 0 19763.47 19925.37 712.51 o 12 10 0 23151.87 24142.97 775.72 o 14 10 0 9730.16 9680.17 624.40 o 16 10 0 10792.87 10649.34 649.30 o 18 10 0 2218.30 1160.70 561.20 o 20 10 0 1751.48 1235.40 566.94 o 22 10 0 545.99 -105.34 905.96 o 24 10 0 1.54 -814.02 814.02 o 26 10 0 16.69 741.24 616.74 o 28 10 0 1345.27 1865.55 649.30 o 1 11 0 13905.71 14315.31 599.50 o 3 11 0 95403.88 91582.38 1773.61 o 5 11 0 42688.53 41779.50 1252.64 o 7 11 0 943.02 1379.05 392.65 o 9 11 0 2666.98 2030.27 455.85 o 11 11 0 693.63 1072.60 419.46 o 13 11 0 17248.07 17573.32 750.82 o 15 11 0 23966.59 23449.61 888.72 o 17 11 0 903.63 -271.98 804.45 o 19 11 0 9049.75 8059.79 720.17 o 21 11 0 28126.48 28381.63 1036.20 o 23 11 0 12555.97 13537.68 921.28 o 25 11 0 303.64 128.33 821.68 o 27 11 0 983.37 1340.74 737.41 o 2 12 0 34956.87 38404.65 1110.90 o 4 12 0 10228.54 9875.54 563.11 o 6 12 0 21.12 -603.33 603.33 o 8 12 0 4231.25 4550.87 492.24 o 10 12 0 2973.11 4941.60 509.48 o 12 12 0 13.06 80.44 434.78 o 14 12 0 9335.59 8529.05 666.54 o 16 12 0 7290.71 6466.22 701.02 o 18 12 0 9567.16 9446.50 743.16 o 20 12 0 4794.39 5014.38 720.17 o 22 12 0 93.89 -859.99 859.99 o 24 12 0 141.82 195.37 890.64 o 26 12 0 656.13 1637.62 653.13 o 1 13 0 828.17 375.41 457.77 o 3 13 0 7393.37 6805.23 543.96 o 5 13 0 1099.49 628.23 501.82 o 7 13 0 17559.55 18027.26 735.49 o 9 13 0 35656.86 37376.11 1118.56 o 11 13 0 26962.64 26370.52 932.77 o 13 13 0 340.52 1214.33 497.99 o 15 13 0 24871.46 24098.91 953.84 o 17 13 0 7107.30 7138.50 729.75 o 19 13 0 1.22 959.59 536.30 o 21 13 0 1320.71 1926.84 607.17 o 23 13 0 108.36 130.24 894.47 o 25 13 0 1387.15 1539.94 693.36 o 0 14 0 20611.53 21235.47 794.87 o 2 14 0 6986.64 7738.01 593.76 o 4 14 0 2129.78 2744.69 507.57 o 6 14 0 0.09 346.68 476.92 o 8 14 0 4.00 -300.71 679.95 o 10 14 0 119.19 -712.51 712.51 o 12 14 0 1033.94 1507.38 545.87 o 14 14 0 5174.82 6789.91 660.80 o 16 14 0 7581.66 6550.49 743.16 o 18 14 0 3606.87 5280.62 612.91 o 20 14 0 3.53 245.16 731.66 o 22 14 0 239.91 1744.88 607.17 o 24 14 0 219.52 70.87 997.90 o 1 15 0 8280.97 7238.10 662.71 o 3 15 0 25191.74 21547.67 886.81 o 5 15 0 15619.74 14706.04 758.48 o 7 15 0 1824.93 2625.94 532.47 o 9 15 0 739.27 501.82 490.33 o 11 15 0 1002.06 -394.56 791.04 o 13 15 0 158.05 -103.43 785.29 o 15 15 0 6118.02 6316.82 666.54 o 17 15 0 1901.92 2394.19 603.33 o 19 15 0 1004.01 1448.00 630.15 o 21 15 0 5062.03 4169.71 758.48 o 0 16 0 0.26 612.91 513.31 o 2 16 0 141.33 -281.56 720.17 o 4 16 0 2759.64 2426.75 566.94 o 6 16 0 4708.75 4667.70 641.64 o 8 16 0 425.67 300.71 746.99 o 10 16 0 4127.81 2905.58 662.71 o 12 16 0 10918.01 10252.86 781.46 o 14 16 0 1250.22 1352.24 593.76 o 16 16 0 4.85 -890.64 890.64 o 18 16 0 196.94 -708.68 973.00 o 20 16 0 12.04 342.85 674.20 o 1 17 0 1647.79 1068.76 574.60 o 3 17 0 1087.55 588.01 524.81 o 5 17 0 299.25 1246.89 501.82 o 7 17 0 4642.28 4428.29 658.88 o 9 17 0 9821.47 10515.26 783.38 o 11 17 0 1844.40 2330.98 645.47 o 13 17 0 114.05 -664.63 852.33 o 15 17 0 928.63 -823.60 928.94 o 17 17 0 1270.16 1497.80 658.88 o 19 17 0 9.43 -210.69 1013.22 o 0 18 0 1635.89 1815.75 555.45 o 2 18 0 3316.37 3983.92 612.91 o 4 18 0 0.99 497.99 543.96 o 6 18 0 2522.04 3077.96 603.33 o 8 18 0 1068.45 3187.14 599.50 o 10 18 0 107.74 245.16 873.40 o 12 18 0 492.34 -126.41 875.31 o 14 18 0 164.50 0.00 994.07 o 16 18 0 621.29 -206.86 1007.47 o 1 19 0 230.81 0.00 837.01 o 3 19 0 1921.34 1354.15 658.88 o 5 19 0 1039.55 2227.55 656.96 o 7 19 0 16.12 -925.11 925.11 o 9 19 0 172.15 -616.74 639.73 o 11 19 0 21.71 -266.23 957.67 o 13 19 0 115.05 -687.61 928.94 o 0 20 0 1231.44 65.12 955.76 o 2 20 0 364.78 -1011.30 1011.30 o 4 20 0 1231.45 67.04 976.83 o 6 20 0 2862.79 1503.55 683.78 o 8 20 0 34.87 203.03 842.75 o 10 20 0 372.65 -421.38 909.79 o 1 21 0 5.62 -919.37 919.37 o 3 21 0 267.62 352.42 609.08 o -31 1 1 456.40 -135.99 971.08 o -29 1 1 3754.64 2359.71 731.66 o -27 1 1 7101.02 7146.17 716.34 o -25 1 1 642.63 -543.96 787.21 o -23 1 1 1265.61 643.56 517.14 o -21 1 1 38347.75 42055.30 1258.38 o -19 1 1 1616.35 1683.59 455.85 o -17 1 1 42183.98 39442.77 1066.85 o -15 1 1 44832.24 48408.51 1243.06 o -13 1 1 5947.77 6403.01 413.72 o -11 1 1 16663.22 16019.97 463.51 o -9 1 1 58434.75 54665.96 1024.71 o -7 1 1 24059.86 26033.42 708.68 o -5 1 1 3215.47 4213.77 296.88 o -3 1 1 221702.27 239353.44 1199.01 o -1 1 1 159283.14 140726.39 725.92 o 1 1 1 110127.43 90741.55 622.49 o 3 1 1 145667.22 159979.47 1041.95 o 5 1 1 4228.21 1924.93 300.71 o 7 1 1 5859.13 5269.12 337.10 o 9 1 1 121147.47 116901.38 1413.53 o 11 1 1 26179.46 30704.95 894.47 o 13 1 1 14224.33 18578.88 588.01 o 15 1 1 59919.42 53292.65 1296.69 o 17 1 1 9405.58 9724.22 553.54 o 19 1 1 2523.27 2064.75 501.82 o 21 1 1 4484.47 4773.05 563.11 o 23 1 1 6190.25 7015.92 656.96 o 25 1 1 7.73 -758.48 758.48 o 27 1 1 2803.13 3252.26 597.59 o 29 1 1 6263.59 5361.06 783.38 o 31 1 1 142.06 -480.75 1018.97 o -32 2 1 61.51 281.56 990.24 o -30 2 1 490.77 -582.27 1007.47 o -28 2 1 881.50 771.89 591.84 o -26 2 1 614.48 568.86 492.24 o -24 2 1 9330.25 9724.22 689.53 o -22 2 1 1784.01 1926.84 490.33 o -20 2 1 162.07 -363.92 593.76 o -18 2 1 127.77 524.81 365.83 o -16 2 1 814.41 434.78 354.34 o -14 2 1 4661.20 4428.29 415.63 o -12 2 1 3286.14 2175.84 377.32 o -10 2 1 4231.55 3143.09 340.93 o -8 2 1 18751.31 23353.84 609.08 o -6 2 1 80015.81 66238.49 948.10 o -4 2 1 25152.59 16690.34 480.75 o -2 2 1 56683.82 38017.75 607.17 o 0 2 1 12272.26 5740.03 234.63 o 2 2 1 27317.77 36914.51 618.66 o 4 2 1 95600.78 106062.41 1041.95 o 6 2 1 91809.76 86248.13 1078.34 o 8 2 1 20651.62 22572.38 624.40 o 10 2 1 731.53 911.71 316.03 o 12 2 1 47377.59 44876.61 1082.17 o 14 2 1 1471.84 1622.30 363.92 o 16 2 1 2899.34 3074.13 407.97 o 18 2 1 1727.00 2233.30 430.95 o 20 2 1 4633.82 4801.78 543.96 o 22 2 1 114.15 -42.14 706.76 o 24 2 1 266.97 -47.88 722.09 o 26 2 1 50.70 632.06 526.72 o 28 2 1 593.98 348.59 817.85 o 30 2 1 594.87 1216.25 720.17 o -31 3 1 145.05 1156.87 660.80 o -29 3 1 6027.16 6257.44 725.92 o -27 3 1 6382.13 6199.98 664.63 o -25 3 1 2523.79 2917.08 563.11 o -23 3 1 1518.88 -542.04 812.11 o -21 3 1 4219.50 4275.06 557.37 o -19 3 1 400.18 626.32 421.38 o -17 3 1 3894.70 4085.44 496.08 o -15 3 1 50439.98 51693.34 1294.78 o -13 3 1 1832.68 2332.89 379.24 o -11 3 1 42303.90 44215.82 1030.46 o -9 3 1 73666.21 68762.92 1162.62 o -7 3 1 50245.68 49716.70 930.86 o -5 3 1 110928.10 120019.56 1235.40 o -3 3 1 63533.28 57209.54 844.67 o -1 3 1 17716.71 27247.75 626.32 o 1 3 1 11635.74 16904.87 478.84 o 3 3 1 1534.26 -162.80 446.28 o 5 3 1 926.33 1509.29 308.37 o 7 3 1 1607.28 1465.24 300.71 o 9 3 1 115299.17 116851.58 1478.65 o 11 3 1 108056.39 105290.52 1526.53 o 13 3 1 3295.33 4282.72 402.22 o 15 3 1 54188.84 56027.77 1373.30 o 17 3 1 56099.43 57634.75 1463.33 o 19 3 1 1001.30 1386.71 434.78 o 21 3 1 6940.21 8184.28 622.49 o 23 3 1 1523.13 1289.03 543.96 o 25 3 1 2108.27 1903.86 588.01 o 27 3 1 9684.73 9270.29 804.45 o 29 3 1 4209.85 4255.90 743.16 o 31 3 1 66.00 -967.25 967.25 o -30 4 1 727.01 2104.97 618.66 o -28 4 1 548.89 553.54 588.01 o -26 4 1 84.80 -264.32 712.51 o -24 4 1 3211.83 2486.12 647.39 o -22 4 1 101.97 532.47 452.02 o -20 4 1 4454.71 4131.41 574.60 o -18 4 1 8028.43 7954.44 563.11 o -16 4 1 12488.33 11061.14 559.28 o -14 4 1 68.18 0.00 480.75 o -12 4 1 30331.64 33355.79 884.89 o -10 4 1 471.71 940.44 304.54 o -8 4 1 2838.06 2601.04 316.03 o -6 4 1 810.59 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