#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017414.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_2017414_Fobs loop_ _publ_author_name 'Romanov, Alexander S.' 'Mulroy, Joseph M.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Insight into the structures of [M(C~5~H~4~I)(CO)~3~] and [M~2~(C~12~H~8~)(CO)~6~] (M = Mn and Re) containing strong I···O and \p(CO)--\p(CO) interactions ; _journal_coeditor_code SQ3211 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m431 _journal_page_last m435 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4117 _cell_length_b 10.9219 _cell_length_c 11.9868 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file sq3211IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 85763.13 80770.98 2826.19 o 4 0 0 13713.27 13283.93 492.14 o 6 0 0 1967.05 2061.56 154.10 o 8 0 0 920.16 994.24 144.47 o 1 1 0 24675.99 22976.03 741.82 o 2 1 0 583.17 645.43 36.11 o 3 1 0 412.80 424.18 43.38 o 4 1 0 26.35 60.99 30.36 o 5 1 0 29280.82 28396.46 791.04 o 6 1 0 656.52 734.47 72.88 o 7 1 0 38605.21 37824.00 1174.27 o 8 1 0 1022.39 1039.21 104.40 o 9 1 0 7478.13 7617.36 302.86 o 0 2 0 72851.38 67918.44 2854.44 o 1 2 0 3227.10 3294.80 121.50 o 2 2 0 4793.22 4785.43 147.83 o 3 2 0 1632.29 1521.35 67.74 o 4 2 0 13644.75 13456.92 390.78 o 5 2 0 4026.13 4054.38 144.01 o 6 2 0 29648.63 28658.64 807.44 o 7 2 0 549.24 641.63 79.41 o 8 2 0 15298.89 15109.42 514.12 o 9 2 0 266.83 264.07 84.67 o 1 3 0 124410.96 112298.64 3010.54 o 2 3 0 514.80 512.62 33.56 o 3 3 0 32705.08 32388.04 892.84 o 4 3 0 3673.12 3602.58 128.58 o 5 3 0 173.38 329.74 47.21 o 6 3 0 69.05 122.71 46.49 o 7 3 0 4308.07 4527.65 191.50 o 8 3 0 571.82 581.76 87.11 o 9 3 0 226.82 151.61 92.41 o 0 4 0 10427.06 9977.30 372.86 o 1 4 0 1308.21 1296.35 50.30 o 2 4 0 1007.43 1132.60 49.44 o 3 4 0 4725.02 4796.81 156.26 o 4 4 0 19052.99 19666.60 558.85 o 5 4 0 1329.27 1445.86 78.38 o 6 4 0 34600.26 35943.81 1006.33 o 7 4 0 7.22 13.59 55.21 o 8 4 0 16448.31 17118.42 694.95 o 9 4 0 1742.41 1718.11 267.21 o 1 5 0 30663.80 28403.23 718.24 o 2 5 0 12539.72 12087.50 321.97 o 3 5 0 2944.32 2956.45 98.70 o 4 5 0 10467.81 10900.92 368.22 o 5 5 0 5027.97 5287.29 181.87 o 6 5 0 5176.64 5394.76 216.61 o 7 5 0 10719.11 10957.02 388.87 o 8 5 0 37.12 72.35 76.51 o 9 5 0 2418.24 2307.19 176.00 o 0 6 0 83126.17 76325.63 2688.13 o 1 6 0 3997.52 3767.70 116.71 o 2 6 0 27450.93 26350.47 674.72 o 3 6 0 8018.23 7959.47 224.77 o 4 6 0 1997.42 2064.73 91.89 o 5 6 0 4147.15 4434.08 185.37 o 6 6 0 1922.93 2055.87 117.62 o 7 6 0 100.66 149.72 64.32 o 8 6 0 896.94 938.63 117.79 o 1 7 0 317.24 315.15 37.68 o 2 7 0 12243.83 11953.94 323.87 o 3 7 0 3997.99 4095.34 149.81 o 4 7 0 8405.64 8920.01 319.61 o 5 7 0 16119.73 16644.02 555.67 o 6 7 0 1583.92 1816.98 118.80 o 7 7 0 19299.37 19666.04 657.11 o 8 7 0 1030.33 1054.60 192.17 o 0 8 0 38058.66 35235.86 1271.81 o 1 8 0 4548.35 4465.35 142.11 o 2 8 0 9334.98 9306.04 294.02 o 3 8 0 15928.19 15715.43 467.89 o 4 8 0 101.45 174.44 57.79 o 5 8 0 9729.95 10162.62 366.83 o 6 8 0 1262.62 1464.05 113.48 o 7 8 0 176.83 193.28 70.64 o 8 8 0 1274.01 1219.93 139.42 o 1 9 0 15996.71 15771.19 470.90 o 2 9 0 8193.32 8286.29 271.70 o 3 9 0 4717.35 4838.35 180.31 o 4 9 0 9353.98 9579.07 349.88 o 5 9 0 84.02 104.84 60.38 o 6 9 0 360.13 426.99 80.11 o 7 9 0 1173.22 1117.24 110.62 o 0 10 0 167.41 155.34 81.40 o 1 10 0 3447.68 3416.32 158.89 o 2 10 0 1611.73 1667.28 97.34 o 3 10 0 12704.52 12868.02 447.98 o 4 10 0 7075.96 7325.30 286.18 o 5 10 0 5959.86 6205.22 257.90 o 6 10 0 8449.57 8710.42 337.34 o 7 10 0 2.44 -64.93 69.73 o 1 11 0 5476.32 5495.31 227.35 o 2 11 0 8334.20 8566.09 320.59 o 3 11 0 2030.10 2021.80 140.27 o 4 11 0 12635.07 13204.00 467.96 o 5 11 0 66.61 72.94 68.11 o 6 11 0 2239.70 2211.83 149.48 o 0 12 0 2538.35 2615.98 206.66 o 1 12 0 3197.96 3382.38 168.43 o 2 12 0 1421.52 1474.29 112.72 o 3 12 0 7148.60 7444.19 438.45 o 4 12 0 70.67 72.10 72.09 o 5 12 0 3690.36 3722.08 192.94 o 1 13 0 228.86 211.79 76.19 o 2 13 0 5835.88 6421.27 306.81 o 3 13 0 674.73 762.22 107.86 o 4 13 0 7670.17 8092.72 368.28 o 0 14 0 1875.29 2400.21 220.64 o 1 14 0 1538.40 1696.67 136.68 o 2 14 0 1433.77 1805.38 153.64 o 1 0 1 1158.06 1245.88 37.06 o 2 0 1 17531.15 16914.96 427.08 o 3 0 1 3953.63 3871.65 113.12 o 4 0 1 54562.45 52719.47 1318.44 o 5 0 1 986.81 1112.48 73.68 o 6 0 1 10679.44 10424.01 355.58 o 7 0 1 492.33 517.32 77.31 o 8 0 1 359.41 324.37 76.94 o 9 0 1 1578.14 1546.75 134.19 o -9 1 1 6996.77 6899.59 271.52 o -8 1 1 1991.64 1894.58 123.39 o -7 1 1 1087.76 1209.14 100.82 o -6 1 1 7119.15 7185.38 266.23 o -5 1 1 15939.74 15516.68 484.34 o -4 1 1 12573.55 12257.26 336.96 o -3 1 1 43801.35 42404.27 1182.91 o -2 1 1 17311.55 17401.75 473.48 o -1 1 1 27074.96 26791.46 628.44 o 1 1 1 28975.60 27828.73 741.70 o 2 1 1 20937.82 20498.06 518.55 o 3 1 1 46981.61 44375.04 1182.09 o 4 1 1 13974.57 13524.60 370.59 o 5 1 1 18616.07 18379.08 487.99 o 6 1 1 7676.25 7641.39 267.51 o 7 1 1 1098.53 1159.47 99.51 o 8 1 1 1667.10 1632.66 124.04 o 9 1 1 5953.06 6036.58 264.22 o -9 2 1 484.25 420.83 90.63 o -8 2 1 5460.01 5384.56 238.62 o -7 2 1 247.13 306.66 67.34 o -6 2 1 12005.88 12269.65 381.14 o -5 2 1 4727.00 4709.73 153.22 o -4 2 1 51969.20 51688.61 1314.03 o -3 2 1 15463.51 15192.50 400.35 o -2 2 1 41137.00 38843.29 1197.96 o -1 2 1 23285.14 23347.94 569.26 o 0 2 1 6656.08 6354.08 165.91 o 1 2 1 22990.25 21752.15 700.85 o 2 2 1 31392.52 30674.20 1233.34 o 3 2 1 13440.46 12784.36 395.53 o 4 2 1 45347.89 44183.51 1308.38 o 5 2 1 3918.84 3909.19 147.90 o 6 2 1 10389.75 10226.31 334.64 o 7 2 1 178.39 204.57 63.41 o 8 2 1 6476.00 6497.24 246.81 o 9 2 1 811.88 794.69 104.80 o -9 3 1 3570.95 3544.39 203.81 o -8 3 1 3312.21 3464.44 171.93 o -7 3 1 982.03 1182.04 98.69 o -6 3 1 2681.27 2800.87 121.10 o -5 3 1 14015.16 14373.61 438.81 o -4 3 1 1405.76 1495.80 79.48 o -3 3 1 52835.76 51694.34 1413.38 o -2 3 1 4776.09 4792.11 128.60 o -1 3 1 12901.99 12774.73 351.14 o 0 3 1 4286.19 4304.99 118.60 o 1 3 1 15722.58 15137.85 427.15 o 2 3 1 5355.74 5312.35 172.45 o 3 3 1 55248.63 51939.01 1412.19 o 4 3 1 2206.22 2195.72 84.44 o 5 3 1 15707.64 15689.78 440.76 o 6 3 1 2918.69 3009.07 122.15 o 7 3 1 1158.51 1154.94 99.00 o 8 3 1 3614.14 3662.04 173.13 o 9 3 1 2891.25 2747.42 160.47 o -9 4 1 1760.89 1734.81 190.36 o -8 4 1 3257.73 3391.94 187.46 o -7 4 1 5239.04 5554.67 266.46 o -6 4 1 2579.61 2683.88 123.09 o -5 4 1 10072.02 10257.34 315.96 o -4 4 1 21422.13 21848.40 646.70 o -3 4 1 4307.44 4257.67 129.24 o -2 4 1 20507.09 19742.96 490.97 o -1 4 1 5960.78 6019.89 185.01 o 0 4 1 17824.62 16874.85 431.54 o 1 4 1 7449.70 6928.81 211.84 o 2 4 1 24425.57 22344.04 582.89 o 3 4 1 4894.30 4620.45 161.14 o 4 4 1 24148.18 24047.75 649.24 o 5 4 1 10256.15 10417.88 316.57 o 6 4 1 3371.18 3403.98 129.72 o 7 4 1 5319.97 5592.92 222.21 o 8 4 1 2691.24 2673.71 149.08 o 9 4 1 1468.04 1369.82 146.27 o -9 5 1 4615.82 4731.88 265.63 o -8 5 1 545.02 580.37 103.27 o -7 5 1 5807.34 5990.42 270.49 o -6 5 1 825.45 911.30 141.28 o -5 5 1 21043.42 21716.35 576.43 o -4 5 1 3451.71 3506.63 118.35 o -3 5 1 36310.88 36249.91 1028.72 o -2 5 1 31119.10 31111.04 760.01 o -1 5 1 12707.25 12106.20 296.92 o 0 5 1 28431.67 25952.81 659.85 o 1 5 1 10065.14 9664.67 411.06 o 2 5 1 30401.87 28415.34 827.07 o 3 5 1 31590.16 30486.86 911.02 o 4 5 1 2554.17 2455.38 124.44 o 5 5 1 17689.54 18085.52 570.13 o 6 5 1 332.68 339.23 57.37 o 7 5 1 5676.61 5583.37 232.39 o 8 5 1 775.97 789.60 107.49 o 9 5 1 5515.67 5706.06 428.82 o -8 6 1 568.33 468.25 96.58 o -7 6 1 7591.42 7943.76 310.87 o -6 6 1 4021.59 4180.45 186.19 o -5 6 1 6974.91 7378.24 280.75 o -4 6 1 20554.09 21311.08 720.24 o -3 6 1 2005.99 2053.45 93.04 o -2 6 1 17173.30 16520.41 454.47 o -1 6 1 3879.75 3677.07 109.92 o 0 6 1 8889.24 8344.03 230.08 o 1 6 1 4528.68 4270.53 135.27 o 2 6 1 19708.64 18262.20 498.27 o 3 6 1 2584.23 2456.67 102.48 o 4 6 1 22869.14 23459.64 643.25 o 5 6 1 7409.37 7732.55 277.17 o 6 6 1 4520.04 4424.52 218.92 o 7 6 1 8476.42 8647.68 314.43 o 8 6 1 251.55 280.98 90.17 o -8 7 1 4179.80 4182.32 227.68 o -7 7 1 192.97 173.72 70.58 o -6 7 1 7138.54 7241.20 279.35 o -5 7 1 3514.71 3656.44 173.11 o -4 7 1 4670.05 4849.66 196.55 o -3 7 1 12747.53 12832.86 387.80 o -2 7 1 6437.16 6531.80 193.12 o -1 7 1 7761.36 7765.78 223.48 o 0 7 1 8732.50 8444.74 236.81 o 1 7 1 8279.18 7848.06 243.76 o 2 7 1 6666.31 6373.62 207.59 o 3 7 1 13772.09 13028.30 381.69 o 4 7 1 4486.17 4571.69 191.58 o 5 7 1 4132.04 4174.89 176.05 o 6 7 1 6748.64 7092.62 276.12 o 7 7 1 111.88 107.19 65.25 o 8 7 1 3659.95 3779.40 217.57 o -8 8 1 2604.17 2545.84 234.70 o -7 8 1 1721.63 1706.02 129.76 o -6 8 1 6855.24 7055.77 278.09 o -5 8 1 582.58 579.46 79.58 o -4 8 1 13598.35 14005.48 463.32 o -3 8 1 7790.26 7978.11 254.80 o -2 8 1 6907.42 7028.48 213.14 o -1 8 1 25923.72 24778.35 639.46 o 0 8 1 539.68 614.39 50.36 o 1 8 1 25380.82 24154.16 697.20 o 2 8 1 4940.81 4937.04 254.59 o 3 8 1 7409.62 7585.59 254.47 o 4 8 1 12433.96 12806.14 455.62 o 5 8 1 347.92 407.25 71.84 o 6 8 1 6515.26 6860.47 274.00 o 7 8 1 1968.13 2030.98 131.64 o 8 8 1 2945.52 3134.19 190.66 o -7 9 1 86.03 146.66 72.40 o -6 9 1 9012.26 9453.75 365.90 o -5 9 1 2557.53 2501.47 149.75 o -4 9 1 3708.98 3692.39 178.28 o -3 9 1 7950.60 8032.12 309.69 o -2 9 1 995.89 991.50 77.23 o -1 9 1 9216.74 8972.73 264.79 o 0 9 1 3687.15 3602.34 153.15 o 1 9 1 9547.90 9346.37 328.21 o 2 9 1 1137.95 1130.17 80.98 o 3 9 1 8730.99 8894.67 281.38 o 4 9 1 4099.87 4214.36 182.53 o 5 9 1 3532.22 3584.02 162.18 o 6 9 1 9352.18 10248.18 367.74 o 7 9 1 219.20 286.01 81.95 o -7 10 1 5455.83 5676.25 246.48 o -6 10 1 1065.06 1020.93 109.41 o -5 10 1 3360.59 3376.48 173.09 o -4 10 1 2425.46 2424.33 140.13 o -3 10 1 1539.23 1528.04 110.14 o -2 10 1 955.80 1006.44 85.89 o -1 10 1 9446.15 8997.99 299.95 o 0 10 1 1440.49 1594.07 104.57 o 1 10 1 9937.65 9973.24 343.09 o 2 10 1 780.22 830.74 79.01 o 3 10 1 1523.46 1452.65 108.78 o 4 10 1 2270.73 2323.93 135.02 o 5 10 1 3260.67 3434.93 173.08 o 6 10 1 1022.32 1012.42 108.14 o 7 10 1 5121.93 5045.97 238.93 o -6 11 1 2037.02 2008.03 144.40 o -5 11 1 2708.83 2608.87 151.36 o -4 11 1 164.31 180.67 69.27 o -3 11 1 2322.68 2460.34 147.82 o -2 11 1 8703.94 8897.44 326.39 o -1 11 1 829.11 819.60 85.72 o 0 11 1 20098.39 20442.19 678.33 o 1 11 1 502.15 603.14 81.17 o 2 11 1 8368.56 8631.56 327.00 o 3 11 1 1813.18 1949.92 131.79 o 4 11 1 68.22 74.81 66.37 o 5 11 1 2425.25 2494.80 150.16 o 6 11 1 2070.88 2140.61 146.74 o -5 12 1 4717.69 4568.96 245.60 o -4 12 1 1377.04 1425.94 131.42 o -3 12 1 50.38 -1.99 62.78 o -2 12 1 3922.28 4089.42 196.06 o -1 12 1 3857.09 3932.88 188.49 o 0 12 1 7737.00 8193.07 315.30 o 1 12 1 4060.74 4234.36 191.55 o 2 12 1 4592.41 4834.05 205.53 o 3 12 1 54.66 74.60 72.64 o 4 12 1 1853.65 1878.56 139.92 o 5 12 1 4808.28 4969.43 227.09 o -4 13 1 120.27 148.87 82.19 o -3 13 1 272.73 390.39 89.66 o -2 13 1 4723.19 4889.44 256.46 o -1 13 1 355.46 317.69 82.02 o 0 13 1 10534.56 11267.48 414.53 o 1 13 1 417.97 410.82 84.71 o 2 13 1 4771.55 5611.84 265.06 o 3 13 1 213.19 242.39 88.25 o 4 13 1 102.70 56.65 81.18 o -2 14 1 52.01 73.34 83.14 o -1 14 1 7114.21 8212.17 324.25 o 0 14 1 281.38 236.69 83.67 o 1 14 1 6893.39 7828.10 322.36 o 2 14 1 43.24 12.46 78.24 o 0 0 2 41518.41 44885.02 1575.54 o 2 0 2 2813.93 2962.10 85.26 o 3 0 2 4198.83 3898.75 112.92 o 4 0 2 4812.69 4760.44 139.64 o 5 0 2 28270.63 27339.38 699.18 o 6 0 2 19458.03 19451.56 623.32 o 7 0 2 25499.37 24912.35 793.68 o 8 0 2 7591.82 7474.82 286.37 o 9 0 2 8713.38 8335.73 323.49 o -9 1 2 1653.87 1798.35 166.63 o -8 1 2 1395.50 1450.87 117.75 o -7 1 2 8266.24 8082.57 312.15 o -6 1 2 1440.01 1645.16 93.95 o -5 1 2 5794.99 5746.88 170.28 o -4 1 2 1310.32 1270.23 52.31 o -3 1 2 7929.43 7769.95 213.11 o -2 1 2 58343.51 57912.84 1445.03 o -1 1 2 37658.56 38588.79 958.49 o 0 1 2 91562.29 93742.57 2559.99 o 1 1 2 37833.75 38644.48 958.53 o 2 1 2 58686.54 58559.24 1578.80 o 3 1 2 8114.95 8178.05 213.40 o 4 1 2 1028.35 1054.41 57.26 o 5 1 2 6032.24 5888.98 187.86 o 6 1 2 965.90 1122.80 92.34 o 7 1 2 9310.94 9412.89 318.05 o 8 1 2 1406.33 1380.11 115.28 o 9 1 2 2039.06 1998.55 138.72 o -9 2 2 1780.29 1659.52 167.79 o -8 2 2 6738.14 6926.50 257.85 o -7 2 2 4914.75 4890.38 207.87 o -6 2 2 8544.72 8560.10 281.12 o -5 2 2 3225.75 3294.64 122.27 o -4 2 2 1317.98 1456.60 68.18 o -3 2 2 5216.81 5243.12 139.23 o -2 2 2 17847.80 17892.17 440.26 o -1 2 2 30590.28 30768.65 819.58 o 0 2 2 63169.75 64791.64 1599.06 o 1 2 2 34089.36 35426.58 905.67 o 2 2 2 20514.79 20003.92 521.73 o 3 2 2 4368.71 4211.45 145.88 o 4 2 2 1108.89 1200.59 53.69 o 5 2 2 2991.42 3035.58 118.82 o 6 2 2 7056.76 7091.00 244.47 o 7 2 2 5316.79 5418.34 211.39 o 8 2 2 5650.01 5612.56 245.13 o 9 2 2 1819.65 1786.18 132.70 o -9 3 2 2890.86 2995.68 193.86 o -8 3 2 14544.09 15162.77 592.91 o -7 3 2 13424.44 13805.21 478.77 o -6 3 2 29225.53 29426.05 841.80 o -5 3 2 9401.81 9679.65 287.23 o -4 3 2 23469.30 22940.33 670.07 o -3 3 2 3358.36 3423.27 102.40 o -2 3 2 3542.03 3409.15 87.50 o -1 3 2 15437.59 15776.04 411.20 o 0 3 2 3129.67 3164.63 89.13 o 1 3 2 16511.13 16616.82 448.85 o 3 3 2 2804.12 2869.86 106.23 o 4 3 2 25601.08 24784.06 670.55 o 5 3 2 8830.92 8799.15 282.47 o 6 3 2 29709.92 30247.57 841.69 o 7 3 2 14388.69 14615.37 479.53 o 8 3 2 14432.38 14981.24 511.57 o 9 3 2 3020.07 2976.16 163.44 o -9 4 2 455.08 348.89 107.29 o -8 4 2 3304.91 3446.35 206.27 o -7 4 2 439.94 491.35 86.39 o -6 4 2 5371.41 5744.77 207.03 o -4 4 2 4865.59 5016.61 165.20 o -3 4 2 25593.57 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