#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180795 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012695.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_2012695_Fobs loop_ _publ_author_name 'Christendat, Dharamdat' 'Wharf, Ivor' 'Lebuis, Anne-Marie' 'Butler, Ian S.' 'Gilson, Denis F. R.' _publ_section_title ; Pentacarbonyl{tris[4-(methylsulfonyl)phenyl]stannyl}manganese(I): an unexpected tetragonal structure ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m297 _journal_page_last m299 _journal_volume 58 _journal_year 2002 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.4188 _cell_length_b 22.4188 _cell_length_c 11.9764 _exptl_crystal_F_000 3104.00 _reflns_d_resolution_high 0.8047 _cod_data_source_file fg1638Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' butl72 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 629.27 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 0 42113.59 40770.10 1001.79 o 0 2 0 4906.29 5160.43 66.69 o 2 2 0 19673.92 21565.11 309.01 o -1 3 0 82209.48 97203.52 831.69 o 1 3 0 18701.92 20675.40 261.86 o 3 3 0 107401.28 116415.45 1268.73 o -2 4 0 191090.59 198352.58 1783.06 o 0 4 0 83603.34 94059.69 766.03 o 2 4 0 182840.97 199982.73 1445.81 o 4 4 0 248015.97 275892.78 2696.28 o -3 5 0 18703.46 20689.55 280.69 o -1 5 0 162866.94 179650.05 1222.39 o 1 5 0 8531.15 8949.16 99.36 o 3 5 0 19555.02 23575.36 350.95 o 5 5 0 157287.97 170227.53 1919.52 o -4 6 0 27290.05 32168.86 401.42 o -2 6 0 42212.52 40146.95 361.88 o 0 6 0 4792.87 4848.87 81.70 o 2 6 0 135.24 163.37 26.46 o 4 6 0 1631.78 1692.30 63.42 o 6 6 0 2290.69 2132.02 89.82 o -5 7 0 13201.67 12021.40 144.93 o -3 7 0 1437.42 1507.94 53.68 o -1 7 0 3340.46 3314.26 322.89 o 1 7 0 395983.34 394852.91 4276.37 o 3 7 0 8293.04 8132.22 115.34 o 5 7 0 57680.55 63682.68 434.60 o 7 7 0 46724.23 49468.65 865.45 o -6 8 0 205244.70 209802.88 2830.66 o -4 8 0 5044.65 4487.53 107.74 o -2 8 0 12440.67 12924.48 164.53 o 0 8 0 56697.57 60927.71 1284.43 o 2 8 0 1173.40 1148.24 55.79 o 4 8 0 86305.42 98881.40 1177.65 o 6 8 0 17271.05 19148.91 322.70 o 8 8 0 2006.06 1508.59 111.41 o -7 9 0 107107.73 105471.14 1992.17 o -5 9 0 1851.32 2312.07 95.63 o -3 9 0 203287.22 207901.98 2381.46 o -1 9 0 4107.07 3881.34 107.91 o 1 9 0 39271.45 41252.98 1069.36 o 3 9 0 25492.88 26995.38 704.75 o 5 9 0 48228.97 50584.15 918.35 o 7 9 0 9417.07 9877.88 196.92 o 9 9 0 267.09 296.78 65.72 o -8 10 0 3976.04 3750.52 148.54 o -6 10 0 5191.43 5129.79 155.26 o -4 10 0 28028.93 28892.04 585.65 o -2 10 0 23238.53 26509.24 425.32 o 0 10 0 96162.20 105644.11 1631.43 o 2 10 0 9140.89 9521.43 219.29 o 4 10 0 37398.99 40302.37 922.88 o 6 10 0 13775.18 12449.98 313.91 o 8 10 0 3909.61 4226.15 158.26 o 10 10 0 90623.66 93627.04 2944.69 o -9 11 0 4637.16 5012.06 200.17 o -7 11 0 16970.91 15838.25 556.92 o -5 11 0 250.26 274.41 59.61 o -3 11 0 3475.48 3634.65 116.27 o -1 11 0 58057.61 58575.11 930.51 o 1 11 0 1775.55 2018.12 99.28 o 3 11 0 97111.96 103379.63 1797.41 o 5 11 0 13056.50 11775.66 464.69 o 7 11 0 244.06 224.29 62.98 o 9 11 0 24.34 46.62 61.61 o 11 11 0 164.36 253.39 89.85 o -10 12 0 282.37 258.43 97.02 o -8 12 0 39389.84 38936.54 1202.65 o -6 12 0 23063.61 22187.42 862.68 o -4 12 0 48335.70 52364.23 1524.67 o -2 12 0 25917.72 25039.04 1157.69 o 0 12 0 11831.53 12423.42 421.28 o 2 12 0 186.16 360.86 78.47 o 4 12 0 934.98 733.27 81.17 o 6 12 0 11542.26 13345.98 517.04 o 8 12 0 1864.54 1702.14 140.02 o 10 12 0 3847.17 3600.56 224.65 o 12 12 0 25039.51 22388.36 539.39 o -11 13 0 27196.58 25888.90 1529.45 o -9 13 0 363.77 265.35 98.14 o -7 13 0 9914.04 9888.69 339.03 o -5 13 0 21117.40 21843.38 476.36 o -3 13 0 5064.40 3775.03 234.53 o -1 13 0 147184.67 124457.88 7997.54 o 1 13 0 1321.79 1266.93 102.97 o 3 13 0 21.30 85.47 55.66 o 5 13 0 3540.49 3407.28 266.33 o 7 13 0 11101.13 10555.04 300.07 o 9 13 0 23611.69 21522.90 435.30 o 11 13 0 10602.02 9266.20 546.69 o 13 13 0 1902.71 1825.66 163.25 o -12 14 0 14039.50 16296.62 543.54 o -10 14 0 28040.29 27049.89 638.67 o -8 14 0 50340.41 51276.40 1306.31 o -6 14 0 241.96 334.30 102.53 o -4 14 0 455.40 405.28 100.47 o -2 14 0 304.58 495.03 125.22 o 0 14 0 2955.26 2745.01 344.98 o 2 14 0 42308.74 35999.62 2345.03 o 4 14 0 62.63 50.50 63.19 o 6 14 0 2150.87 1904.70 179.44 o 8 14 0 9940.75 9500.76 304.11 o 10 14 0 304.15 301.95 123.58 o 12 14 0 21180.52 18984.81 1384.02 o 14 14 0 6888.28 6613.69 291.86 o -13 15 0 314.29 354.84 126.11 o -11 15 0 2241.49 2710.90 297.91 o -9 15 0 2741.71 2314.46 236.26 o -7 15 0 13887.04 12876.17 371.77 o -5 15 0 45992.23 42352.87 925.66 o -3 15 0 2941.98 2149.35 189.78 o -1 15 0 3984.77 2962.04 292.96 o 1 15 0 29848.06 28833.18 1079.41 o 3 15 0 18938.62 14717.35 1782.88 o 5 15 0 21835.04 18419.08 676.93 o 7 15 0 14331.62 12223.61 470.87 o 9 15 0 11307.99 10546.83 392.48 o 11 15 0 1262.32 1292.44 163.06 o 13 15 0 791.93 816.28 142.61 o 15 15 0 7834.71 7898.92 314.50 o -14 16 0 4.08 16.03 108.01 o -12 16 0 29107.07 33023.84 1055.94 o -10 16 0 254.47 303.07 125.26 o -8 16 0 15870.12 16756.44 657.75 o -6 16 0 775.22 673.84 144.35 o -4 16 0 1097.29 1254.86 163.55 o -2 16 0 47439.39 42682.94 931.88 o 0 16 0 8947.89 7415.44 679.20 o 2 16 0 671.67 494.48 116.26 o 4 16 0 1993.30 1603.35 225.41 o 6 16 0 5727.32 4907.64 267.85 o 8 16 0 20207.73 17899.05 438.50 o 10 16 0 6435.89 6507.62 365.19 o 12 16 0 618.24 514.76 135.41 o 14 16 0 2780.67 2741.44 209.14 o 16 16 0 469.34 375.28 123.72 o -15 17 0 207.49 161.44 117.17 o -13 17 0 5684.12 6028.57 317.35 o -11 17 0 3907.77 3587.57 310.88 o -9 17 0 17114.42 17836.55 448.99 o -7 17 0 2452.11 2381.03 215.83 o -5 17 0 15697.18 15069.81 453.63 o -3 17 0 11718.09 10898.24 594.58 o -1 17 0 11148.34 9669.99 364.24 o 1 17 0 4778.30 4342.35 264.63 o 3 17 0 10486.58 9585.48 803.17 o 5 17 0 2594.93 2204.28 264.34 o 7 17 0 2424.54 2322.11 198.95 o 9 17 0 18377.88 18046.67 544.15 o 11 17 0 20967.89 21371.86 510.13 o 13 17 0 2395.01 2594.01 197.93 o 15 17 0 3099.17 3263.81 226.61 o 17 17 0 356.39 249.48 116.69 o -16 18 0 9886.03 10619.96 410.21 o -14 18 0 3388.73 3455.77 251.84 o -12 18 0 359.90 277.57 141.33 o -10 18 0 3858.53 3849.41 262.40 o -8 18 0 4875.81 4442.85 287.79 o -6 18 0 25139.62 28401.54 754.36 o -4 18 0 2222.73 2341.51 224.15 o -2 18 0 7360.76 7501.13 343.23 o 0 18 0 2323.36 2622.48 226.01 o 2 18 0 2421.26 2595.29 216.11 o 4 18 0 21239.19 22391.80 467.74 o 6 18 0 2310.59 2427.98 212.54 o 8 18 0 236.08 265.75 142.72 o 10 18 0 1016.05 948.85 188.09 o 12 18 0 11165.27 11982.14 390.47 o 14 18 0 2406.19 2478.89 252.96 o 16 18 0 128.19 93.37 99.51 o 18 18 0 177.82 143.96 114.01 o -17 19 0 2334.87 2369.78 250.40 o -15 19 0 2940.46 2854.44 305.11 o -13 19 0 3959.40 4408.41 272.70 o -11 19 0 30.71 81.72 118.55 o -9 19 0 26.11 -84.72 119.37 o -7 19 0 5625.31 5352.98 297.32 o -5 19 0 2895.78 2946.45 249.02 o -3 19 0 47032.86 53992.94 1391.89 o -1 19 0 2148.79 2094.47 203.07 o 1 19 0 364.00 355.03 143.59 o 3 19 0 455.26 549.83 140.71 o 5 19 0 34.14 22.56 123.17 o 7 19 0 32885.02 33983.32 565.49 o 9 19 0 48.78 -9.85 127.09 o 11 19 0 800.34 882.52 177.12 o 13 19 0 73.81 -26.44 119.49 o 15 19 0 735.94 859.94 136.98 o 17 19 0 5794.55 6008.85 237.57 o 19 19 0 722.00 555.79 122.95 o -18 20 0 157.36 245.94 99.40 o -16 20 0 232.56 261.33 118.15 o -14 20 0 190.24 249.11 120.16 o -12 20 0 6005.67 5585.46 698.94 o -10 20 0 2197.26 2157.39 201.27 o -8 20 0 1157.69 1103.09 159.67 o -6 20 0 591.31 707.85 135.17 o -4 20 0 8184.80 8333.78 417.84 o -2 20 0 3842.07 4022.02 272.43 o 0 20 0 19860.17 21061.03 538.44 o 2 20 0 4.33 -9.64 124.40 o 4 20 0 386.80 451.31 131.14 o 6 20 0 6010.72 6319.80 290.06 o 8 20 0 10812.78 10896.52 336.78 o 10 20 0 12412.96 12637.49 449.69 o 12 20 0 15.92 -46.79 113.01 o 14 20 0 3557.26 3722.06 250.37 o 16 20 0 329.64 348.42 112.51 o 18 20 0 481.93 467.64 133.35 o -17 21 0 1881.63 1789.98 165.36 o -15 21 0 126.87 101.59 116.84 o -13 21 0 86.47 97.06 123.09 o -11 21 0 762.95 891.84 147.48 o -9 21 0 201.56 254.57 121.78 o -7 21 0 15944.16 17777.75 464.13 o -5 21 0 2251.05 2057.08 202.86 o -3 21 0 900.15 988.09 166.86 o -1 21 0 2422.63 2523.56 216.21 o 1 21 0 2891.60 2590.84 226.09 o 3 21 0 6815.45 6232.38 310.31 o 5 21 0 732.62 776.24 140.40 o 7 21 0 292.06 256.07 119.00 o 9 21 0 6370.44 7063.79 349.44 o 11 21 0 3446.73 3911.17 270.86 o 13 21 0 8677.43 8180.99 320.01 o 15 21 0 77.59 -14.92 93.01 o 17 21 0 424.53 157.73 115.16 o -16 22 0 3354.09 3507.53 250.32 o -14 22 0 5309.84 5415.89 245.67 o -12 22 0 92.52 148.89 123.71 o -10 22 0 1080.77 1096.14 140.17 o -8 22 0 1271.82 1435.88 169.28 o -6 22 0 1379.75 1224.35 162.09 o -4 22 0 10435.19 11387.86 385.72 o -2 22 0 53.56 67.57 113.10 o 0 22 0 1456.47 1742.20 199.58 o 2 22 0 382.13 390.52 149.17 o 4 22 0 7622.93 6944.93 524.20 o 6 22 0 2962.30 3018.92 200.39 o 8 22 0 409.01 356.26 110.95 o 10 22 0 123.35 209.46 121.94 o 12 22 0 348.92 306.53 118.49 o 14 22 0 551.88 645.04 123.29 o 16 22 0 4993.97 4716.70 249.18 o -15 23 0 1807.03 1767.02 275.13 o -13 23 0 1502.80 1237.06 140.04 o -11 23 0 7749.78 8206.19 317.68 o -9 23 0 2212.14 2222.76 170.81 o -7 23 0 638.83 691.08 137.13 o -5 23 0 4449.51 4577.19 242.24 o -3 23 0 2385.34 2297.02 194.79 o -1 23 0 4727.12 4675.94 266.02 o 1 23 0 3724.91 3979.24 259.82 o 3 23 0 4082.42 4420.27 280.42 o 5 23 0 104.68 117.41 100.98 o 7 23 0 3938.42 4133.00 211.19 o 9 23 0 4239.73 4094.97 253.18 o 11 23 0 53.40 33.55 98.54 o 13 23 0 1826.17 1593.25 150.56 o 15 23 0 877.55 678.71 126.95 o -14 24 0 1265.41 1076.10 230.56 o -12 24 0 525.91 573.89 133.94 o -10 24 0 1366.31 1172.91 132.97 o -8 24 0 8290.71 8003.08 288.43 o -6 24 0 190.45 268.60 110.31 o -4 24 0 26.10 20.69 97.59 o -2 24 0 1010.94 871.67 140.95 o 0 24 0 490.65 441.30 121.91 o 2 24 0 11562.52 12027.41 355.38 o 4 24 0 225.43 128.16 116.42 o 6 24 0 118.70 175.70 95.23 o 8 24 0 16.66 22.16 106.90 o 10 24 0 171.25 53.59 98.52 o 12 24 0 8399.04 8662.97 258.76 o -11 25 0 52.44 36.81 102.96 o -9 25 0 2852.21 3155.35 272.80 o -7 25 0 4741.52 5096.51 263.34 o -5 25 0 1317.33 1073.99 141.60 o -3 25 0 13.00 -33.06 90.74 o -1 25 0 361.03 413.68 114.24 o 1 25 0 1205.79 1257.98 148.70 o 3 25 0 5194.03 5669.32 305.45 o 5 25 0 12074.66 12307.77 459.20 o 7 25 0 1825.46 1748.71 145.93 o 9 25 0 1523.96 1316.50 131.05 o 11 25 0 459.77 493.39 97.82 o -8 26 0 82.64 92.50 77.76 o -6 26 0 701.72 760.65 108.16 o -4 26 0 37.22 84.19 94.51 o -2 26 0 5591.75 5929.93 242.22 o 0 26 0 22.79 5.67 85.98 o 2 26 0 41.75 27.53 99.88 o 4 26 0 21.89 -94.13 94.13 o 6 26 0 2819.92 3038.46 217.70 o 8 26 0 1333.21 1305.03 193.93 o -5 27 0 493.65 284.38 91.12 o -3 27 0 6.32 32.21 85.07 o -1 27 0 59.34 164.36 84.10 o 1 27 0 1860.44 1671.32 149.22 o 3 27 0 291.99 384.19 129.05 o 5 27 0 218.11 108.11 152.68 o 1 0 1 12204.46 12885.08 181.47 o 3 0 1 83339.65 88076.43 849.39 o 5 0 1 18080.82 19526.30 537.10 o 7 0 1 606.03 534.96 37.80 o 9 0 1 52408.80 58371.64 843.87 o 11 0 1 9607.49 9463.85 198.91 o 13 0 1 4524.75 4309.12 205.41 o 15 0 1 22537.09 22391.78 1034.45 o 17 0 1 795.59 609.82 180.77 o 19 0 1 7214.03 7996.74 343.87 o 21 0 1 129.54 135.24 142.35 o 23 0 1 2774.19 2512.98 226.37 o 25 0 1 9994.07 9999.98 329.63 o 27 0 1 193.93 159.65 96.17 o -26 1 1 785.83 667.66 119.45 o -24 1 1 975.20 952.00 144.66 o -22 1 1 16950.91 16729.88 610.83 o -20 1 1 1396.02 1553.07 200.74 o -18 1 1 4326.88 4565.57 268.14 o -16 1 1 9915.96 8765.53 841.04 o -14 1 1 640.11 631.43 97.16 o -12 1 1 93426.25 89208.63 2724.16 o -10 1 1 20770.26 22142.11 797.95 o -8 1 1 18367.37 20140.32 223.64 o -6 1 1 72870.66 82124.59 1180.58 o -4 1 1 109652.22 122398.62 1142.84 o -2 1 1 119508.89 131410.27 1274.86 o 0 1 1 13094.34 13855.91 277.61 o 2 1 1 2343.18 2834.58 40.13 o 4 1 1 13888.26 14847.11 254.36 o 6 1 1 1688.45 1501.57 79.43 o 8 1 1 41079.07 44248.79 415.55 o 10 1 1 8510.42 9212.41 175.32 o 12 1 1 1898.50 2058.37 114.49 o 14 1 1 1731.76 1826.15 157.50 o 16 1 1 16750.37 13843.53 926.14 o 18 1 1 18410.00 19733.68 510.32 o 20 1 1 1769.39 1898.76 208.09 o 22 1 1 5754.60 4986.80 344.87 o 24 1 1 1789.80 2007.19 199.97 o 26 1 1 3203.74 3238.34 191.30 o -27 2 1 1305.68 1261.74 129.88 o -25 2 1 172.69 248.50 106.45 o -23 2 1 3001.43 3102.70 267.57 o -21 2 1 6506.01 6654.87 361.81 o -19 2 1 5663.01 6332.22 304.62 o -17 2 1 3133.71 2536.63 265.34 o -15 2 1 578.35 835.11 137.42 o -13 2 1 74124.96 71066.75 3084.47 o -11 2 1 17617.30 20683.35 413.24 o -9 2 1 75728.75 80695.07 1360.83 o -7 2 1 4238.78 5114.98 86.75 o -5 2 1 2727.50 3353.02 88.64 o -3 2 1 18522.77 21475.77 323.57 o -1 2 1 2625.40 3229.83 42.58 o 1 2 1 118876.98 132444.28 1791.41 o 3 2 1 22009.64 25092.70 570.22 o 5 2 1 45951.27 48059.44 1196.79 o 7 2 1 6300.66 6631.81 165.98 o 9 2 1 26260.90 27771.74 313.78 o 11 2 1 70820.19 74185.82 2205.86 o 13 2 1 3896.27 3716.84 163.94 o 15 2 1 4814.25 4740.07 312.01 o 17 2 1 7380.53 6655.77 315.19 o 19 2 1 3775.76 4090.90 307.66 o 21 2 1 8795.80 8749.96 379.88 o 23 2 1 810.72 860.77 170.45 o 25 2 1 1168.33 1241.03 164.86 o 27 2 1 432.57 448.15 92.64 o -26 3 1 10905.18 11526.41 313.80 o -24 3 1 1183.20 1091.84 164.09 o -22 3 1 143.29 255.48 119.71 o -20 3 1 451.74 494.38 144.20 o -18 3 1 855.34 830.06 164.42 o -16 3 1 18707.22 18134.66 519.33 o -14 3 1 12595.84 13064.76 570.75 o -12 3 1 22752.08 22967.00 512.56 o -10 3 1 44512.60 49966.33 1334.42 o -8 3 1 7255.83 7917.74 141.13 o -6 3 1 96975.41 105296.29 1472.04 o -4 3 1 62201.70 66077.45 787.35 o -2 3 1 26003.56 29384.13 410.09 o 0 3 1 80081.93 89790.66 1029.10 o 2 3 1 15538.63 17789.64 491.92 o 4 3 1 18332.91 19726.76 416.33 o 6 3 1 30001.89 29339.56 1076.54 o 8 3 1 42129.75 45833.02 852.83 o 10 3 1 15244.78 15221.76 451.90 o 12 3 1 450.55 491.66 77.61 o 14 3 1 20302.45 20003.51 725.62 o 16 3 1 16755.77 14645.15 428.49 o 18 3 1 16661.19 16588.70 458.76 o 20 3 1 2998.28 3246.95 255.79 o 22 3 1 6614.41 6277.27 344.06 o 24 3 1 1158.53 1134.78 157.96 o 26 3 1 10.09 51.09 87.25 o -25 4 1 119.59 144.92 113.03 o -23 4 1 11019.00 10216.22 784.36 o -21 4 1 6450.42 6778.06 384.00 o -19 4 1 928.92 856.27 147.89 o -17 4 1 8087.44 7226.47 409.06 o -15 4 1 1033.14 927.31 131.72 o -13 4 1 80363.59 80582.46 1282.52 o -11 4 1 3079.60 2789.72 106.07 o -9 4 1 6478.59 7200.49 255.75 o -7 4 1 12499.97 11225.27 197.49 o -5 4 1 31496.84 31235.31 459.80 o -3 4 1 7146.11 7895.03 130.57 o -1 4 1 15003.41 16293.66 213.88 o 1 4 1 115274.69 127499.72 834.00 o 3 4 1 59872.95 60319.62 1906.91 o 5 4 1 12852.13 14191.99 211.72 o 7 4 1 119237.39 121770.13 1875.91 o 9 4 1 3696.27 4071.10 122.39 o 11 4 1 32401.15 31927.34 834.83 o 13 4 1 23662.16 22854.28 437.70 o 15 4 1 945.66 903.93 150.29 o 17 4 1 17930.66 16443.37 478.94 o 19 4 1 1100.12 1244.31 186.82 o 21 4 1 7371.60 7600.01 329.08 o 23 4 1 677.89 693.16 144.99 o 25 4 1 1269.78 1221.47 133.28 o 27 4 1 3450.22 3329.59 226.09 o -26 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