#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008629.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_2008629_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 97.765 _cell_angle_gamma 90.000 _cell_length_a 12.3074 _cell_length_b 17.5283 _cell_length_c 21.7810 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file sk1236loh14sup4.hkl _[local]_cod_data_source_block loh14 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ph2CpSnO2CCH2OC(S)NMe2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.05 _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 66862.88 61340.86 5558.07 o 2 0 0 30795.19 26274.77 201.41 o 3 0 0 116849.33 93175.88 458.20 o 4 0 0 10802.97 7632.54 173.35 o 5 0 0 5370.72 5433.63 161.84 o 6 0 0 980.34 919.27 53.95 o 7 0 0 3047.30 2774.36 76.97 o 8 0 0 8357.33 7879.99 207.88 o 9 0 0 171.68 64.02 130.19 o 10 0 0 2399.95 2327.67 100.70 o 11 0 0 7189.61 7185.86 217.23 o 12 0 0 1160.69 1169.59 102.14 o 13 0 0 394.32 427.27 97.11 o 14 0 0 587.47 829.36 123.00 o 1 1 0 12100.07 13275.41 488.77 o 2 1 0 18908.73 17200.02 177.67 o 3 1 0 4886.50 4580.53 131.63 o 4 1 0 13860.73 10978.75 202.12 o 5 1 0 4861.19 4903.50 135.95 o 6 1 0 5509.13 5226.47 156.09 o 7 1 0 4106.96 4723.68 130.19 o 8 1 0 7089.20 7132.63 207.16 o 9 1 0 2737.55 2777.24 89.19 o 10 1 0 317.09 247.44 71.93 o 11 1 0 5.38 -154.65 154.65 o 12 1 0 236.32 140.98 94.95 o 13 1 0 541.20 471.86 105.02 o 14 1 0 304.83 361.09 119.40 o 0 2 0 289.44 574.01 47.47 o 1 2 0 6176.04 9118.95 773.25 o 2 2 0 13322.02 13630.83 181.98 o 3 2 0 10847.54 8191.44 173.35 o 4 2 0 6034.27 6014.11 161.84 o 5 2 0 44864.50 43961.76 421.51 o 6 2 0 51353.83 47544.62 482.65 o 7 2 0 1403.37 1500.47 64.74 o 8 2 0 14059.61 13644.50 320.09 o 9 2 0 4557.45 4721.52 144.58 o 10 2 0 47.07 108.62 66.90 o 11 2 0 88.37 106.46 73.37 o 12 2 0 95.57 159.69 90.63 o 13 2 0 1079.33 1344.38 118.69 o 14 2 0 216.73 363.97 106.46 o 1 3 0 5276.04 8940.00 890.14 o 2 3 0 140664.00 161486.83 634.43 o 3 3 0 27699.19 27564.48 302.83 o 4 3 0 2999.33 2642.73 81.28 o 5 3 0 431.33 316.49 48.91 o 6 3 0 3253.82 3293.70 106.46 o 7 3 0 5035.87 4617.94 138.83 o 8 3 0 6660.10 6601.78 205.72 o 9 3 0 3090.36 3090.13 94.95 o 10 3 0 433.70 268.30 76.97 o 11 3 0 8.55 -125.16 148.90 o 12 3 0 153.89 58.98 97.83 o 13 3 0 234.52 268.30 110.05 o 14 3 0 211.88 -88.47 213.63 o 0 4 0 1049.62 1419.91 76.25 o 1 4 0 49893.69 66779.79 5145.19 o 2 4 0 4608.93 4809.27 140.98 o 3 4 0 4639.92 3754.77 117.25 o 4 4 0 19598.48 20644.77 301.39 o 5 4 0 2001.29 2380.90 69.77 o 6 4 0 4.94 -41.72 95.67 o 7 4 0 9447.74 9199.91 263.27 o 8 4 0 8203.98 7845.46 234.49 o 9 4 0 395.40 340.95 64.02 o 10 4 0 6993.20 6693.85 192.05 o 11 4 0 4925.31 5084.05 154.65 o 12 4 0 830.11 905.60 105.74 o 13 4 0 86.79 -197.81 197.81 o 14 4 0 372.00 441.65 115.09 o 1 5 0 13573.93 15542.20 1388.26 o 2 5 0 16767.70 19519.06 298.51 o 3 5 0 22689.01 25720.19 345.99 o 4 5 0 28460.43 33095.22 397.78 o 5 5 0 738.80 637.30 56.11 o 6 5 0 836.52 852.38 61.14 o 7 5 0 2290.16 2381.62 81.28 o 8 5 0 1350.13 1350.14 73.37 o 9 5 0 1916.30 2103.25 97.83 o 10 5 0 3.68 36.68 158.97 o 11 5 0 20.21 -50.35 172.63 o 12 5 0 348.60 271.18 100.70 o 13 5 0 308.86 363.97 107.90 o 14 5 0 119.65 267.58 113.65 o 0 6 0 0.47 -147.46 147.46 o 1 6 0 4856.16 6824.22 340.95 o 2 6 0 18196.19 23352.95 348.14 o 3 6 0 5336.24 5112.10 151.05 o 4 6 0 12898.46 15572.95 304.27 o 5 6 0 17865.30 18521.38 344.55 o 6 6 0 13242.99 12635.31 304.99 o 7 6 0 1483.72 1465.22 75.53 o 8 6 0 2563.75 2560.01 93.51 o 9 6 0 2820.20 2617.55 103.58 o 10 6 0 1081.73 1105.57 95.67 o 11 6 0 11.23 23.02 176.23 o 12 6 0 72.87 -192.77 205.00 o 13 6 0 426.64 530.85 110.77 o 1 7 0 3231.03 4288.01 439.50 o 2 7 0 16797.19 22232.28 361.09 o 3 7 0 29465.42 32313.34 448.13 o 4 7 0 1949.68 1954.35 77.68 o 5 7 0 1683.04 1739.28 72.65 o 6 7 0 39.04 -130.91 130.91 o 7 7 0 3319.27 3406.63 101.42 o 8 7 0 3219.10 3105.24 102.86 o 9 7 0 1555.49 1407.68 92.07 o 10 7 0 468.55 541.64 88.47 o 11 7 0 2.72 -92.79 92.79 o 12 7 0 237.24 313.62 98.54 o 13 7 0 265.78 -174.07 201.41 o 0 8 0 40707.67 58223.42 645.22 o 1 8 0 6527.13 8587.88 531.57 o 2 8 0 1245.19 1530.68 74.09 o 3 8 0 13333.04 13820.01 322.25 o 4 8 0 3822.71 4445.30 135.23 o 5 8 0 403.11 407.13 62.58 o 6 8 0 1064.92 1184.70 74.09 o 7 8 0 3165.40 3186.52 101.42 o 8 8 0 2722.33 2613.95 108.62 o 9 8 0 12.36 107.90 76.97 o 10 8 0 2672.04 2614.67 117.25 o 11 8 0 3349.63 3037.62 141.70 o 12 8 0 443.21 557.46 116.53 o 13 8 0 155.80 -45.32 196.37 o 1 9 0 2650.44 3304.50 186.66 o 2 9 0 6647.99 7337.63 225.14 o 3 9 0 5775.70 6344.99 196.37 o 4 9 0 4082.10 4520.83 138.83 o 5 9 0 10.94 -152.49 152.49 o 6 9 0 881.14 881.87 81.28 o 7 9 0 651.46 695.57 78.40 o 8 9 0 3123.67 3082.94 117.97 o 9 9 0 2240.58 2288.83 113.65 o 10 9 0 485.30 70.49 221.55 o 11 9 0 36.18 -226.58 226.58 o 12 9 0 253.49 364.69 112.93 o 13 9 0 270.41 -62.58 224.42 o 0 10 0 38.64 58.26 158.25 o 1 10 0 3016.81 3851.16 116.53 o 2 10 0 9661.87 12018.87 330.16 o 3 10 0 11868.37 13169.75 356.06 o 4 10 0 1019.04 1291.87 84.88 o 5 10 0 29172.75 31806.22 543.79 o 6 10 0 9845.97 10086.09 299.23 o 7 10 0 395.32 456.76 85.60 o 8 10 0 2040.04 2096.05 114.37 o 9 10 0 1588.14 1883.14 116.53 o 10 10 0 14.28 -189.90 192.77 o 11 10 0 52.47 58.26 95.67 o 12 10 0 32.42 -75.53 215.79 o 1 11 0 135.91 200.69 89.19 o 2 11 0 2820.30 3101.64 109.33 o 3 11 0 5026.13 5404.86 157.53 o 4 11 0 2495.42 2669.34 105.02 o 5 11 0 668.40 464.67 87.76 o 6 11 0 69.29 129.47 83.44 o 7 11 0 1743.56 2037.79 115.81 o 8 11 0 3202.15 3541.86 135.95 o 9 11 0 1135.02 1035.80 120.12 o 10 11 0 101.63 -80.56 218.67 o 11 11 0 144.57 14.39 245.28 o 12 11 0 79.16 -63.30 242.41 o 0 12 0 25902.82 30443.14 600.62 o 1 12 0 13221.36 15639.13 445.25 o 2 12 0 316.27 376.92 82.72 o 3 12 0 8497.99 8407.96 259.67 o 4 12 0 2775.97 3062.80 114.37 o 5 12 0 616.62 525.81 88.47 o 6 12 0 182.08 207.16 89.19 o 7 12 0 1681.86 1574.56 112.93 o 8 12 0 2683.11 2652.08 133.07 o 9 12 0 9.93 -94.23 208.60 o 10 12 0 1484.44 1334.31 131.63 o 11 12 0 1915.92 1744.31 149.62 o 1 13 0 2979.41 3538.26 138.83 o 2 13 0 3901.66 4230.95 131.63 o 3 13 0 3048.67 3360.59 129.47 o 4 13 0 330.59 608.53 98.54 o 5 13 0 86.54 -64.02 189.18 o 6 13 0 209.01 160.40 99.98 o 7 13 0 1934.62 1878.82 125.88 o 8 13 0 417.29 638.74 111.49 o 9 13 0 660.67 702.76 119.40 o 10 13 0 106.97 45.32 228.74 o 11 13 0 2.65 -230.90 230.90 o 0 14 0 32.47 0.00 215.07 o 1 14 0 651.97 504.23 121.56 o 2 14 0 3364.61 3633.93 138.83 o 3 14 0 1925.63 1994.63 125.16 o 4 14 0 386.91 444.53 103.58 o 5 14 0 8277.97 8331.71 248.88 o 6 14 0 4182.29 4263.32 154.65 o 7 14 0 54.86 27.33 214.35 o 8 14 0 654.33 881.87 117.25 o 9 14 0 775.32 812.81 129.47 o 10 14 0 15.98 -32.37 243.13 o 1 15 0 3157.15 2997.34 154.65 o 2 15 0 1652.59 1789.63 127.32 o 3 15 0 1384.74 1128.59 113.65 o 4 15 0 1325.29 1586.79 117.25 o 5 15 0 506.72 305.70 107.90 o 6 15 0 52.94 -239.53 239.53 o 7 15 0 830.52 1070.33 122.28 o 8 15 0 689.71 533.00 128.76 o 9 15 0 176.72 -95.67 218.67 o 10 15 0 20.28 -153.93 235.21 o 0 16 0 5521.73 5277.54 180.55 o 1 16 0 3198.16 2962.82 160.40 o 2 16 0 139.01 249.60 100.70 o 3 16 0 2340.07 2345.65 135.95 o 4 16 0 915.31 973.94 127.32 o 5 16 0 101.80 222.98 105.02 o 6 16 0 0.35 -247.44 247.44 o 7 16 0 420.78 357.49 129.47 o 8 16 0 380.25 179.11 133.07 o 9 16 0 0.02 51.07 124.44 o 1 17 0 379.81 297.07 111.49 o 2 17 0 1057.65 1022.13 118.69 o 3 17 0 1415.21 1366.68 137.39 o 4 17 0 913.25 514.30 131.63 o 5 17 0 42.16 -136.67 233.77 o 6 17 0 4.32 64.74 236.65 o 7 17 0 367.87 397.06 135.23 o 8 17 0 290.76 33.09 135.95 o 0 18 0 18.53 -120.12 216.51 o 1 18 0 228.96 283.41 112.93 o 2 18 0 760.07 967.47 127.32 o 3 18 0 176.45 109.33 261.11 o 4 18 0 393.79 372.60 133.07 o 5 18 0 2074.53 1811.93 164.72 o 6 18 0 1068.53 814.97 151.05 o 7 18 0 41.89 -17.98 246.00 o 1 19 0 165.87 180.55 126.60 o 2 19 0 392.97 511.43 128.76 o 3 19 0 946.85 604.94 148.18 o 4 19 0 471.01 458.20 141.70 o 5 19 0 20.08 17.98 257.51 o 0 20 0 1864.98 1451.56 157.53 o 1 20 0 751.55 590.55 140.98 o 2 20 0 2.89 53.23 254.63 o 3 20 0 415.02 575.44 146.74 o 4 20 0 194.67 54.67 284.13 o -14 1 1 369.45 548.11 114.37 o -13 1 1 222.58 278.37 100.70 o -12 1 1 2167.98 2536.99 121.56 o -11 1 1 120.33 207.16 73.37 o -10 1 1 2415.62 2526.20 98.54 o -9 1 1 4204.72 3882.81 113.65 o -8 1 1 350.70 287.72 56.11 o -7 1 1 8375.23 7089.47 192.77 o -6 1 1 17204.58 14857.24 271.90 o -5 1 1 1208.80 1197.64 51.07 o -4 1 1 33309.50 26379.07 297.07 o -3 1 1 17162.42 13799.15 194.93 o -2 1 1 2445.20 2141.37 67.61 o -1 1 1 94516.32 86086.55 2317.24 o 0 1 1 487.35 1886.66 26.67 o 1 1 1 45790.82 49694.67 4454.29 o 2 1 1 2257.50 1878.11 58.26 o 3 1 1 339.36 351.02 45.32 o 4 1 1 18237.98 14801.86 231.62 o 5 1 1 12844.12 11083.05 222.98 o 6 1 1 10851.27 10375.25 238.81 o 7 1 1 12151.94 11336.25 271.90 o 8 1 1 758.83 800.59 66.18 o 9 1 1 2426.87 2321.20 89.91 o 10 1 1 339.52 228.74 74.81 o 11 1 1 31.56 202.84 72.65 o 12 1 1 1840.88 2000.39 116.53 o 13 1 1 451.05 535.16 112.21 o 14 1 1 168.34 91.35 112.93 o -14 2 1 37.47 57.54 210.76 o -13 2 1 1.47 -38.84 213.63 o -12 2 1 0.47 46.04 84.16 o -11 2 1 0.60 -28.05 146.02 o -10 2 1 46.15 175.51 66.18 o -9 2 1 141.21 50.35 135.23 o -8 2 1 3.13 -115.09 115.09 o -7 2 1 393.48 388.42 53.23 o -6 2 1 374.40 364.69 52.51 o -5 2 1 1880.12 1957.23 59.70 o -4 2 1 221.77 236.65 45.32 o -3 2 1 10979.93 9102.80 177.67 o -2 2 1 3604.64 2532.67 70.49 o -1 2 1 702.97 1030.48 92.43 o 0 2 1 3.22 25.25 78.31 o 1 2 1 5282.27 7405.40 549.91 o 2 2 1 37157.13 41708.89 298.51 o 3 2 1 474.27 700.60 48.91 o 4 2 1 1385.27 1130.03 53.23 o 5 2 1 49.63 83.44 47.47 o 6 2 1 742.87 822.17 57.54 o 7 2 1 91.36 161.84 50.35 o 8 2 1 30.89 112.93 57.54 o 9 2 1 275.73 51.07 140.98 o 10 2 1 48.27 58.98 134.51 o 11 2 1 81.75 274.77 73.37 o 12 2 1 56.36 205.72 87.76 o 13 2 1 1.08 -131.63 217.95 o 14 2 1 1.91 -176.23 230.18 o -14 3 1 198.41 -130.91 227.30 o -13 3 1 188.59 222.27 105.74 o -12 3 1 2141.61 2263.65 123.00 o -11 3 1 237.78 -19.42 148.90 o -10 3 1 296.27 270.46 74.81 o -9 3 1 2834.72 3060.64 92.79 o -8 3 1 238.60 155.37 58.98 o -7 3 1 5287.19 4581.25 145.30 o -6 3 1 2742.88 2442.04 82.00 o -5 3 1 980.06 857.41 53.23 o -4 3 1 6590.22 6196.81 175.51 o -3 3 1 8418.27 8179.22 181.98 o -2 3 1 39006.20 40752.22 333.76 o -1 3 1 19184.85 25193.65 914.60 o 0 3 1 2510.41 3343.86 109.69 o 1 3 1 7423.07 10689.57 808.86 o 2 3 1 7808.86 8163.39 171.19 o 3 3 1 1238.78 1240.80 56.83 o 4 3 1 27199.38 26820.00 324.41 o 5 3 1 20876.43 19946.32 306.42 o 6 3 1 537.32 432.30 53.95 o 7 3 1 12567.30 11518.95 282.69 o 8 3 1 471.64 534.44 60.42 o 9 3 1 4659.60 4920.77 156.09 o 10 3 1 1695.71 1617.00 94.23 o 11 3 1 248.40 197.81 78.40 o 12 3 1 1112.66 1105.57 109.33 o 13 3 1 568.57 780.45 112.21 o 14 3 1 39.00 -81.28 110.05 o -14 4 1 0.01 -216.51 216.51 o -13 4 1 0.05 -190.62 190.62 o -12 4 1 64.56 -197.81 197.81 o -11 4 1 48.54 -48.91 168.32 o -10 4 1 164.18 74.09 73.37 o -9 4 1 840.48 926.46 71.93 o -8 4 1 123.98 183.42 64.02 o -7 4 1 22.74 -64.74 103.58 o -6 4 1 1353.45 1251.59 60.42 o -5 4 1 418.48 331.60 50.35 o -4 4 1 2342.47 2446.36 76.25 o -3 4 1 852.95 767.50 54.67 o -2 4 1 8007.21 8229.57 193.49 o -1 4 1 5224.07 7889.69 373.68 o 0 4 1 61659.96 96761.20 825.04 o 1 4 1 12.57 404.13 75.53 o 2 4 1 3313.46 4361.86 130.91 o 3 4 1 232.71 164.00 49.63 o 4 4 1 3.37 -15.82 100.70 o 5 4 1 13.58 277.65 49.63 o 6 4 1 1941.71 1640.02 66.18 o 7 4 1 425.07 441.65 58.98 o 8 4 1 86.64 48.19 113.65 o 9 4 1 2.33 -144.58 144.58 o 10 4 1 166.88 62.58 154.65 o 11 4 1 7.01 12.95 81.28 o 12 4 1 37.08 -73.37 201.41 o 13 4 1 2.99 0.00 101.42 o 14 4 1 4.89 -212.19 212.19 o -14 5 1 73.94 -106.46 199.97 o -13 5 1 89.24 55.39 207.16 o -12 5 1 1023.42 1100.54 107.90 o -11 5 1 234.90 274.06 87.04 o -10 5 1 892.03 1120.68 85.60 o -9 5 1 3702.33 3838.93 111.49 o -8 5 1 10.52 21.58 57.54 o -7 5 1 3889.12 3832.46 120.84 o -6 5 1 5374.80 5630.72 156.81 o -5 5 1 5.02 -54.67 110.05 o -4 5 1 26982.01 26658.88 361.09 o -3 5 1 6768.84 7590.82 209.32 o -2 5 1 1889.49 2399.60 79.84 o -1 5 1 4269.76 5642.92 315.77 o 0 5 1 4530.23 7422.17 141.90 o 1 5 1 18468.36 26245.89 2040.31 o 2 5 1 75.97 37.40 113.65 o 3 5 1 1410.20 1502.63 63.30 o 4 5 1 11341.67 12175.67 256.07 o 5 5 1 3925.47 4338.13 130.91 o 6 5 1 2425.15 2324.07 74.81 o 7 5 1 5439.70 5031.54 143.86 o 8 5 1 267.30 190.62 61.14 o 9 5 1 883.28 799.87 84.16 o 10 5 1 1869.10 1950.75 102.86 o 11 5 1 5.14 41.00 162.56 o 12 5 1 311.33 243.13 102.86 o 13 5 1 296.78 299.23 112.93 o -13 6 1 12.00 -56.83 203.56 o -12 6 1 0.10 -115.09 198.53 o -11 6 1 4.18 -135.95 161.84 o -10 6 1 246.93 320.81 83.44 o -9 6 1 82.35 75.53 69.05 o -8 6 1 9.06 22.30 123.00 o -7 6 1 143.37 228.02 56.83 o -6 6 1 327.71 542.36 61.14 o -5 6 1 3718.25 3941.79 120.12 o -4 6 1 4111.51 4495.66 135.23 o -3 6 1 664.08 732.97 65.46 o -2 6 1 492.72 623.64 64.74 o -1 6 1 0.35 44.66 44.53 o 0 6 1 1386.18 1974.65 58.97 o 1 6 1 696.51 759.09 48.24 o 2 6 1 3448.77 3731.75 115.81 o 3 6 1 734.93 1069.61 61.86 o 4 6 1 313.21 389.14 56.83 o 5 6 1 290.63 389.86 56.11 o 6 6 1 425.23 530.13 58.98 o 7 6 1 3.43 27.33 121.56 o 8 6 1 293.92 405.69 67.61 o 9 6 1 0.05 56.11 74.09 o 10 6 1 44.23 48.19 138.83 o 11 6 1 205.27 23.74 199.97 o 12 6 1 27.60 -220.83 220.83 o 13 6 1 4.42 150.33 102.86 o -13 7 1 42.63 -143.86 206.44 o -12 7 1 573.61 466.11 110.05 o -11 7 1 6.78 53.95 91.35 o -10 7 1 1392.36 1401.93 103.58 o -9 7 1 2082.04 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