#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233517.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_2233517_Fobs loop_ _publ_author_name 'Ludwig, Gerd' 'Block, Michael' 'Wagner, Christoph' 'Steinborn, Dirk' _publ_section_title ; [3-Methoxy-1-(phenylsulfanyl)propyl]triphenyltin(IV) benzene 0.17-solvate ; _journal_coeditor_code IS5011 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m149 _journal_volume 68 _journal_year 2012 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 35.3384 _cell_length_b 35.3384 _cell_length_c 10.5660 _exptl_crystal_F_000 4986.00 _reflns_d_resolution_high 0.8127 _[local]_cod_data_source_file is5011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE Z:\IPDS3208' _shelx_refln_list_code 4 _shelx_f_calc_maximum 841.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 111410.55 95743.62 1632.03 o -2 4 0 225080.56 205334.95 2255.89 o -1 5 0 3151.41 2498.69 341.10 o -3 6 0 8065.31 8065.24 503.24 o 0 6 0 30383.46 35104.94 961.07 o -5 7 0 2202.36 2076.25 384.69 o -2 7 0 32971.25 29867.30 885.28 o -7 8 0 89962.35 99682.91 1895.10 o -4 8 0 46189.60 45580.20 671.86 o -1 8 0 202709.84 209848.53 5977.22 o -6 9 0 708387.00 808505.31 26896.76 o -3 9 0 231661.97 257031.34 7131.75 o 0 9 0 1368.97 2132.79 434.77 o -8 10 0 17964.99 18905.00 501.48 o -5 10 0 30813.64 35666.77 561.46 o -2 10 0 11920.95 12467.33 522.83 o -10 11 0 196556.45 214133.53 3330.37 o -7 11 0 3030.02 3545.64 334.81 o -4 11 0 212512.72 223201.23 8052.18 o -1 11 0 328080.19 347409.78 7959.92 o -9 12 0 49734.73 51805.31 998.74 o -6 12 0 5979.12 6091.13 368.26 o -3 12 0 40417.50 38355.66 1235.03 o 0 12 0 48117.73 50708.76 1042.32 o -11 13 0 6729.66 6477.02 329.28 o -8 13 0 64343.65 64608.11 1208.78 o -5 13 0 53797.51 52808.76 1102.54 o -2 13 0 82350.55 89386.96 902.06 o -13 14 0 15178.62 13742.16 334.31 o -10 14 0 99154.02 98495.91 2386.98 o -7 14 0 62063.98 62777.77 1242.58 o -4 14 0 218.88 673.74 301.13 o -1 14 0 79605.25 80097.35 1156.44 o -12 15 0 25428.03 25822.63 442.39 o -9 15 0 44619.54 47263.85 934.82 o -6 15 0 12107.24 11384.31 341.35 o -3 15 0 301162.28 285544.38 7548.09 o 0 15 0 201644.59 212727.80 2208.13 o -14 16 0 57071.88 54696.01 794.74 o -11 16 0 32179.36 32992.06 963.34 o -8 16 0 175475.53 174052.22 3448.93 o -5 16 0 33919.84 30802.30 756.14 o -2 16 0 3714.63 3309.87 321.56 o -16 17 0 3522.71 4101.99 352.30 o -13 17 0 176835.48 180963.83 3326.94 o -10 17 0 7939.51 8053.94 307.92 o -7 17 0 72109.55 77630.02 825.75 o -4 17 0 16735.29 15177.01 370.31 o -1 17 0 796.28 972.04 306.60 o -15 18 0 3488.62 3161.81 343.21 o -12 18 0 34305.23 36612.49 575.00 o -9 18 0 26242.06 26002.85 548.03 o -6 18 0 3637.69 3270.71 339.07 o -3 18 0 17644.42 16947.85 570.89 o 0 18 0 60450.18 60353.80 1978.64 o -17 19 0 6361.66 5271.10 319.78 o -14 19 0 34536.61 32704.82 1168.42 o -11 19 0 752.15 705.19 280.21 o -8 19 0 58770.47 65349.81 916.05 o -5 19 0 1415.61 1215.84 382.64 o -2 19 0 147630.22 148056.48 4288.60 o -19 20 0 29424.35 30581.33 685.43 o -16 20 0 3673.56 4229.37 364.78 o -13 20 0 22006.08 21941.15 521.29 o -10 20 0 38473.38 39122.23 1012.07 o -7 20 0 134148.94 128314.78 3790.84 o -4 20 0 43071.07 41075.06 575.31 o -1 20 0 3244.52 3190.84 353.70 o -18 21 0 24400.11 24361.53 669.40 o -15 21 0 51146.30 48142.50 1569.96 o -12 21 0 176882.08 191457.94 3839.81 o -9 21 0 35840.64 38576.36 455.41 o -6 21 0 1322.40 1754.83 345.02 o -3 21 0 89.08 308.97 331.69 o 0 21 0 22070.68 20626.00 991.80 o -20 22 0 7091.71 7042.47 392.75 o -17 22 0 84015.23 83920.77 2217.75 o -14 22 0 68.88 -19.54 346.17 o -11 22 0 3985.83 3924.03 341.46 o -8 22 0 6082.05 5877.43 289.10 o -5 22 0 13274.09 13757.95 401.46 o -2 22 0 65352.09 61719.65 2700.36 o -22 23 0 8718.08 8494.95 372.04 o -19 23 0 27762.64 27661.95 533.96 o -16 23 0 1403.52 1131.02 314.67 o -13 23 0 33117.97 35932.96 593.93 o -10 23 0 2745.38 2779.37 311.02 o -7 23 0 40994.81 41793.28 698.30 o -4 23 0 8706.06 9230.21 475.00 o -1 23 0 26612.44 27421.00 1392.02 o -21 24 0 22964.24 23058.81 1046.18 o -18 24 0 5234.01 4850.60 352.32 o -15 24 0 12237.44 12202.84 381.08 o -12 24 0 4436.20 4635.56 345.25 o -9 24 0 251.86 155.78 309.96 o -6 24 0 225783.36 225337.48 4640.77 o -3 24 0 23290.32 23577.69 841.04 o 0 24 0 46345.64 47341.43 1134.09 o -23 25 0 887.97 846.73 366.52 o -20 25 0 15442.06 14493.80 432.58 o -17 25 0 30838.48 30906.95 876.21 o -14 25 0 59046.98 59772.41 561.12 o -11 25 0 245870.64 239011.52 6592.56 o -8 25 0 15271.07 16282.60 447.09 o -5 25 0 31748.24 32456.73 1592.68 o -2 25 0 414.34 230.02 413.69 o -25 26 0 34932.17 35392.61 540.83 o -22 26 0 246.47 575.78 388.28 o -19 26 0 61969.16 62209.98 1642.26 o -16 26 0 142121.73 145564.67 2179.58 o -13 26 0 208.29 211.73 271.02 o -10 26 0 183.94 83.27 359.89 o -7 26 0 3303.75 3803.58 398.06 o -4 26 0 39247.83 37923.72 1388.17 o -1 26 0 30429.29 30211.47 894.49 o -24 27 0 10905.21 10856.06 448.79 o -21 27 0 8790.23 8905.07 395.40 o -18 27 0 39326.05 40201.88 916.21 o -15 27 0 20149.01 20437.68 436.69 o -12 27 0 243.06 310.25 363.65 o -9 27 0 29305.31 30442.42 1185.10 o -6 27 0 52487.59 52514.64 2066.39 o -3 27 0 1678.45 1710.91 368.41 o 0 27 0 9562.49 9968.42 446.42 o -26 28 0 6233.26 5733.73 395.93 o -23 28 0 48118.91 47835.78 1114.28 o -20 28 0 30635.14 29928.88 580.58 o -17 28 0 3613.76 3628.76 389.79 o -14 28 0 17191.58 17857.11 439.20 o -11 28 0 34481.24 36586.91 895.83 o -8 28 0 12034.32 12954.14 510.29 o -5 28 0 113757.50 115660.30 1467.15 o -2 28 0 19778.95 19502.46 457.51 o -28 29 0 121245.34 121037.80 5032.58 o -25 29 0 18555.01 18899.15 517.55 o -22 29 0 1983.95 1954.55 402.22 o -19 29 0 31346.80 32370.77 748.77 o -16 29 0 1291.61 884.13 350.06 o -13 29 0 12187.44 12395.28 371.73 o -10 29 0 175841.84 169370.97 4805.63 o -7 29 0 30605.50 30702.85 1194.99 o -4 29 0 88709.59 90615.67 701.58 o -1 29 0 2305.40 2193.40 456.16 o -27 30 0 72.70 -193.37 432.51 o -24 30 0 8087.38 7693.52 432.57 o -21 30 0 298.75 134.00 367.35 o -18 30 0 7399.64 7458.64 392.00 o -15 30 0 75028.76 71395.48 956.12 o -12 30 0 5609.06 4707.94 388.82 o -9 30 0 6711.54 6808.26 443.98 o -6 30 0 14535.69 14969.99 463.08 o -3 30 0 43831.68 42839.95 1960.94 o 0 30 0 1554.90 1546.15 433.21 o -29 31 0 563.87 563.61 392.57 o -26 31 0 168.22 633.38 461.15 o -23 31 0 16643.24 17633.02 545.60 o -20 31 0 34394.25 34821.41 601.99 o -17 31 0 15287.70 15107.79 435.29 o -14 31 0 28313.66 29128.99 474.63 o -11 31 0 49656.18 49344.44 1005.57 o -8 31 0 67326.48 66577.20 1932.62 o -5 31 0 2863.68 2268.25 501.40 o -2 31 0 8565.82 7837.09 652.15 o -31 32 0 975.58 523.32 544.86 o -28 32 0 1406.87 1658.76 464.09 o -25 32 0 2247.80 2495.03 511.20 o -22 32 0 9070.22 9033.71 464.70 o -19 32 0 4192.68 4380.73 433.37 o -16 32 0 22915.44 23341.49 590.83 o -13 32 0 38715.59 42965.04 675.68 o -10 32 0 15774.46 16388.48 542.31 o -7 32 0 5043.23 4549.83 500.56 o -4 32 0 1246.93 1332.83 468.87 o -1 32 0 7452.44 8552.65 567.59 o -30 33 0 1754.00 1628.87 614.34 o -27 33 0 50759.21 53242.15 695.82 o -24 33 0 13830.10 13376.93 663.29 o -21 33 0 1936.89 2111.96 438.32 o -18 33 0 20182.90 21409.55 561.94 o -15 33 0 3628.93 4686.85 517.91 o -12 33 0 21667.85 23458.65 829.38 o -9 33 0 29416.55 29289.51 585.44 o -6 33 0 16493.99 16550.10 529.23 o -3 33 0 62306.98 62393.73 2583.85 o 0 33 0 334.88 655.85 607.90 o -32 34 0 47534.31 48982.08 1260.63 o -29 34 0 9085.68 9171.29 537.33 o -26 34 0 1225.52 1228.48 466.70 o -23 34 0 554.86 327.45 426.48 o -20 34 0 4876.02 5050.95 409.23 o -17 34 0 11498.65 12996.15 563.09 o -14 34 0 28710.23 29117.75 575.48 o -11 34 0 347.34 294.86 574.00 o -8 34 0 11554.37 10918.82 449.82 o -5 34 0 13335.05 12863.39 486.14 o -2 34 0 5183.24 4940.67 513.23 o -34 35 0 305.81 170.76 665.65 o -31 35 0 5282.55 6562.41 837.84 o -28 35 0 1699.64 1557.40 468.77 o -25 35 0 4211.10 3919.96 668.94 o -22 35 0 6722.67 6296.19 457.10 o -19 35 0 3664.39 3483.09 448.31 o -16 35 0 13560.07 12820.96 634.89 o -13 35 0 377.78 479.18 422.01 o -10 35 0 43013.49 45731.78 1061.92 o -7 35 0 22454.91 21368.34 626.31 o -4 35 0 2071.28 2195.62 588.93 o -1 35 0 7561.00 7457.37 720.35 o -33 36 0 856.90 825.51 846.41 o -30 36 0 7435.79 6489.25 531.42 o -27 36 0 7794.52 8305.38 577.14 o -24 36 0 2115.04 1468.09 520.72 o -21 36 0 37096.25 34852.59 2597.02 o -18 36 0 6754.59 6721.56 556.88 o -15 36 0 39663.88 39549.60 1148.34 o -12 36 0 1831.43 1559.97 508.90 o -9 36 0 1386.61 1024.74 547.64 o -6 36 0 12111.81 11988.70 671.29 o -3 36 0 803.61 1084.27 626.18 o 0 36 0 3322.15 3989.00 762.70 o -35 37 0 704.94 -176.40 554.43 o -32 37 0 1457.47 1374.54 602.97 o -29 37 0 995.51 840.89 774.39 o -26 37 0 21054.61 20720.33 3221.06 o -23 37 0 2910.66 2819.25 522.51 o -20 37 0 21385.92 19070.95 2706.91 o -17 37 0 3625.48 3945.48 626.77 o -14 37 0 10284.73 10448.94 651.39 o -11 37 0 4152.07 4585.91 560.73 o -8 37 0 676.79 980.01 539.15 o -5 37 0 6404.48 7210.51 585.18 o -2 37 0 12653.90 12089.82 560.38 o -34 38 0 1530.37 2022.85 590.86 o -31 38 0 38379.66 40321.15 1021.83 o -28 38 0 5670.88 5815.53 650.71 o -25 38 0 9512.85 7784.43 1338.79 o -22 38 0 1200.72 801.90 551.93 o -19 38 0 7707.33 7640.38 582.92 o -16 38 0 28153.70 27884.95 990.45 o -13 38 0 1064.99 1680.97 460.45 o -10 38 0 11136.38 11428.32 774.39 o -7 38 0 5010.79 5359.48 583.95 o -4 38 0 2794.78 3018.79 568.16 o -33 39 0 226.43 -261.17 607.92 o -30 39 0 1369.54 1734.61 531.34 o -27 39 0 1525.98 1266.40 568.69 o -24 39 0 20132.39 17310.95 3431.21 o -21 39 0 23099.86 18673.90 2893.33 o -18 39 0 171.66 -162.01 521.43 o -15 39 0 1517.53 1919.38 617.53 o -12 39 0 44.42 -434.62 573.79 o -9 39 0 27467.41 26544.21 840.71 o -6 39 0 8556.49 10087.99 1019.82 o -32 40 0 1243.05 2007.19 588.25 o -29 40 0 12905.33 12962.28 716.27 o -26 40 0 4115.37 3704.11 1069.54 o -23 40 0 174.42 280.61 736.15 o -20 40 0 2859.68 2485.59 596.97 o -17 40 0 4631.17 3779.95 993.32 o -14 40 0 48990.47 48754.23 1741.88 o -11 40 0 4588.02 4702.74 630.89 o -8 40 0 1172.56 2299.96 591.53 o -31 41 0 4574.48 6105.25 687.56 o -28 41 0 84.86 366.41 543.30 o -25 41 0 6880.68 5666.14 1195.40 o -22 41 0 157.77 -0.03 645.74 o -19 41 0 46834.60 40139.02 9729.52 o -16 41 0 122.81 228.17 1037.95 o -13 41 0 284.65 -414.79 675.22 o -10 41 0 55.78 -569.91 569.91 o -30 42 0 18813.47 20966.01 4349.62 o -27 42 0 1699.18 1187.75 546.05 o -24 42 0 23306.57 19397.29 3414.95 o -21 42 0 816.07 844.13 699.27 o -18 42 0 4605.40 3833.74 1543.22 o -15 42 0 297.49 1377.10 725.55 o -12 42 0 2047.35 1990.00 1061.00 o -26 43 0 238.14 913.59 884.01 o -23 43 0 1908.54 1647.76 748.95 o -20 43 0 3902.88 3780.87 1379.05 o -17 43 0 7.65 763.59 1043.45 o -1 1 1 316182.13 271663.97 3601.95 o -3 2 1 163007.83 139165.83 2362.62 o 0 2 1 104929.23 86220.43 3345.25 o -5 3 1 68305.63 70757.19 1374.59 o -2 3 1 63669.00 55829.20 1062.76 o 1 3 1 13409.04 12215.66 588.29 o -7 4 1 246480.33 279535.56 1878.34 o -4 4 1 80851.11 70690.36 1493.73 o -1 4 1 115415.36 103281.40 1446.69 o 2 4 1 260718.19 280682.16 10527.89 o -9 5 1 344806.06 364275.03 11571.38 o -6 5 1 51941.88 55938.88 1239.53 o -3 5 1 202874.27 214976.36 2878.47 o 0 5 1 43801.79 43424.93 914.11 o 3 5 1 8299.26 8086.87 568.41 o -11 6 1 60919.69 64198.61 927.35 o -8 6 1 58102.90 67688.53 791.45 o -5 6 1 197286.45 203003.16 2550.68 o -2 6 1 514934.31 575519.19 7479.12 o 1 6 1 76024.49 82621.82 1135.43 o 4 6 1 145347.17 165518.67 1069.53 o -13 7 1 32095.27 33272.65 650.91 o -10 7 1 174969.11 169853.41 3926.65 o -7 7 1 11970.68 12568.76 473.55 o -4 7 1 474874.13 559054.56 3677.90 o -1 7 1 228345.33 255343.05 3501.06 o 2 7 1 534.15 682.67 416.63 o 5 7 1 90902.33 90286.68 2610.07 o -15 8 1 101814.09 100831.82 1100.92 o -12 8 1 32379.30 33816.89 643.26 o -9 8 1 2670.44 2849.84 352.09 o -6 8 1 5175.04 6492.30 458.02 o -3 8 1 152800.13 171066.55 3539.81 o 0 8 1 408664.06 447527.41 8939.70 o 3 8 1 53577.41 53125.86 1091.92 o 6 8 1 40983.89 42597.88 537.30 o -17 9 1 2227.93 2192.97 302.85 o -14 9 1 90.16 121.05 272.32 o -11 9 1 197269.34 213628.63 6247.52 o -8 9 1 6044.44 7041.96 403.96 o -5 9 1 229315.47 254022.44 2987.98 o -2 9 1 235203.97 248440.50 2709.97 o 1 9 1 29806.74 28315.55 756.79 o 4 9 1 10024.46 10006.18 392.46 o 7 9 1 211394.27 223010.41 4798.12 o -19 10 1 40252.02 45089.39 1308.95 o -16 10 1 162212.14 162096.61 2359.78 o -13 10 1 16135.04 15531.55 429.53 o -10 10 1 7506.96 7207.18 414.07 o -7 10 1 2337.77 2091.58 340.00 o -4 10 1 535953.69 595695.88 11092.02 o -1 10 1 26478.13 26985.32 584.33 o 2 10 1 115475.75 119737.74 1526.10 o 5 10 1 23062.83 24314.88 749.75 o 8 10 1 64864.13 72800.63 917.75 o -21 11 1 52219.80 54563.14 775.30 o -18 11 1 19935.82 22802.09 456.96 o -15 11 1 52948.50 53532.47 1243.83 o -12 11 1 45929.26 50379.27 1505.32 o -9 11 1 468998.56 486087.09 12134.73 o -6 11 1 1985.59 2085.41 311.25 o -3 11 1 53829.29 52998.62 1545.27 o 0 11 1 75395.06 79182.20 1581.66 o 3 11 1 60059.25 59046.08 1670.89 o 6 11 1 136140.59 136263.31 4002.38 o 9 11 1 95482.66 99822.84 1486.27 o -23 12 1 27336.67 29398.97 1119.02 o -20 12 1 98743.42 97426.15 2946.93 o -17 12 1 76027.32 80404.87 1258.40 o -14 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