#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213357.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_2213357_Fobs loop_ _publ_author_name 'Yamagata, Tsuneaki' 'Nagata, Mitsuhiro' 'Mashima, Kazushi' 'Tani, Kazuhide' _publ_section_title ; Di-\m-bromido-bis[(\h^4^-cycloocta-1,5-diene)iridium(I)] ; _journal_coeditor_code HB2369 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1498 _journal_volume 63 _journal_year 2007 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3839 _cell_length_b 8.3839 _cell_length_c 24.1471 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.6793 _[local]_cod_data_source_file hb2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P41212 #92 Ir2Br2(cod)2 Tue Dec 24 21:59:59 2002' _shelx_refln_list_code 4 _shelx_f_calc_maximum 529.16 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' 'y, x, -z' '-y, -x, -z+1/2' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 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 33722.26 32870.39 1224.66 o 0 2 0 72981.50 75115.63 4272.34 o 1 2 0 10549.14 10971.34 295.20 o 2 2 0 150077.97 158610.58 5680.98 o 1 3 0 4075.17 4608.01 158.61 o 2 3 0 12426.56 12566.74 385.61 o 3 3 0 22778.22 22389.30 1033.66 o 0 4 0 138969.63 141229.25 5355.17 o 1 4 0 11747.36 11378.93 391.50 o 2 4 0 2130.79 2213.24 94.51 o 3 4 0 32.49 471.19 122.18 o 4 4 0 41834.36 44005.86 1463.10 o 1 5 0 36726.70 32979.17 1256.30 o 2 5 0 27460.10 27198.82 685.46 o 3 5 0 2110.94 2177.74 125.51 o 4 5 0 10352.70 10267.11 281.79 o 5 5 0 52834.86 50149.25 1345.93 o 0 6 0 8662.50 7504.10 646.77 o 1 6 0 21618.52 21078.70 553.52 o 2 6 0 27610.96 27032.14 694.50 o 3 6 0 2907.88 2858.75 151.51 o 4 6 0 2065.25 1916.53 145.93 o 5 6 0 30232.15 29065.69 677.49 o 6 6 0 233.13 294.68 225.58 o 1 7 0 40743.05 40869.78 1503.61 o 2 7 0 7901.00 8094.15 391.50 o 3 7 0 52978.96 50810.86 2065.60 o 4 7 0 367.16 506.43 156.00 o 5 7 0 66.88 57.34 153.60 o 6 7 0 15201.38 15003.32 649.34 o 7 7 0 11324.94 11604.94 583.03 o 0 8 0 2027.91 2030.64 278.13 o 1 8 0 9128.09 9299.78 689.39 o 2 8 0 34568.80 30392.20 750.11 o 3 8 0 3502.19 3832.61 223.79 o 4 8 0 310.98 569.10 185.51 o 5 8 0 198.91 295.92 248.81 o 6 8 0 224.04 328.95 277.08 o 7 8 0 626.38 813.38 217.98 o 8 8 0 5.76 257.77 590.90 o 1 9 0 2169.94 1745.87 321.84 o 2 9 0 687.21 1114.72 320.47 o 3 9 0 140.84 209.69 225.59 o 4 9 0 3789.50 3447.73 472.63 o 5 9 0 15086.26 14123.60 715.56 o 6 9 0 2161.34 2213.57 359.40 o 7 9 0 1073.93 1058.73 308.20 o 8 9 0 3526.77 3965.35 687.82 o 0 10 0 2249.83 2550.84 716.07 o 1 10 0 5655.11 4462.48 364.00 o 2 10 0 771.73 755.55 321.95 o 3 10 0 1764.23 1934.33 279.59 o 4 10 0 3848.25 4318.82 718.10 o 5 10 0 1969.94 1967.50 334.67 o 6 10 0 2767.45 3070.34 434.37 o 7 10 0 759.22 996.54 502.07 o 1 11 0 6586.23 5199.47 394.82 o 2 11 0 970.63 938.17 628.06 o 3 11 0 7517.54 8316.92 851.40 o 4 11 0 1544.45 2096.33 1016.84 o 5 11 0 20.68 378.42 619.92 o 0 12 0 3502.96 2689.44 945.03 o 1 12 0 1336.14 978.65 768.83 o 2 12 0 8214.93 5691.13 682.14 o 1 1 1 109212.23 107454.97 1634.56 o -1 2 1 42624.73 42357.53 922.91 o 0 2 1 425.26 1307.94 144.71 o 1 2 1 43974.25 45667.29 817.58 o 2 2 1 10835.87 10674.24 237.03 o -2 3 1 10134.61 9949.66 252.33 o -1 3 1 72758.30 68404.80 1818.47 o 0 3 1 10674.13 9593.60 442.09 o 1 3 1 71034.44 71489.49 1566.70 o 2 3 1 8671.47 8489.97 249.26 o 3 3 1 31832.30 33193.78 812.10 o -3 4 1 13511.68 13507.87 377.17 o -2 4 1 18371.26 18041.88 364.06 o -1 4 1 22479.14 21789.55 552.25 o 0 4 1 55617.63 50749.64 2216.43 o 1 4 1 22155.61 22848.85 750.38 o 2 4 1 18448.92 17939.45 457.52 o 3 4 1 13356.84 13458.61 393.95 o 4 4 1 47839.41 45873.15 1122.06 o -4 5 1 12451.19 12424.70 375.33 o -3 5 1 18301.55 17474.73 383.31 o -2 5 1 22425.76 21028.25 549.42 o -1 5 1 12622.96 11080.49 377.63 o 0 5 1 52.23 145.00 105.19 o 1 5 1 11366.98 10705.87 391.50 o 2 5 1 21611.57 21293.80 747.08 o 3 5 1 18403.93 18331.45 658.46 o 4 5 1 12306.10 11058.36 316.23 o 5 5 1 368.91 385.48 142.79 o -5 6 1 647.61 768.62 203.16 o -4 6 1 8334.11 7940.79 224.31 o -3 6 1 23747.93 25354.51 575.23 o -2 6 1 26461.79 24391.56 808.47 o -1 6 1 24086.88 23669.10 761.48 o 0 6 1 2399.12 2578.29 131.03 o 1 6 1 24049.42 24473.41 933.15 o 2 6 1 25149.38 23993.88 820.31 o 3 6 1 23472.91 23352.89 626.51 o 4 6 1 9140.02 8741.11 380.15 o 5 6 1 351.83 550.43 162.32 o 6 6 1 13714.29 12492.54 361.20 o -6 7 1 6524.22 5745.67 304.05 o -5 7 1 7893.60 7671.39 341.24 o -4 7 1 1126.96 1169.88 147.04 o -3 7 1 1462.27 1415.14 177.77 o -2 7 1 10178.55 9218.53 474.85 o -1 7 1 9526.66 8927.68 437.70 o 0 7 1 3024.40 2903.02 139.16 o 1 7 1 8989.77 8238.27 438.52 o 2 7 1 8742.30 7708.63 298.16 o 3 7 1 1349.70 1396.03 194.66 o 4 7 1 1291.28 1406.22 167.87 o 5 7 1 8041.31 7237.04 337.16 o 6 7 1 7087.75 6494.19 358.65 o 7 7 1 3907.59 3533.45 340.08 o -7 8 1 62.19 232.68 262.71 o -6 8 1 6012.01 6518.46 328.31 o -5 8 1 10076.66 9455.71 560.28 o -4 8 1 11847.93 12654.22 561.05 o -3 8 1 2640.90 2648.32 271.42 o -2 8 1 5300.31 5344.21 250.35 o -1 8 1 8753.87 8449.79 499.11 o 0 8 1 23283.26 24282.20 1513.61 o 1 8 1 7984.21 6768.40 403.11 o 2 8 1 5506.86 5151.36 268.05 o 3 8 1 2278.52 2331.81 300.94 o 4 8 1 11501.43 11548.28 552.87 o 5 8 1 10553.04 9806.99 368.79 o 6 8 1 6473.98 6046.89 343.81 o 7 8 1 73.85 115.86 348.11 o 8 8 1 1267.88 1358.38 392.11 o -8 9 1 4277.29 3690.11 888.30 o -7 9 1 258.73 276.92 383.65 o -6 9 1 870.92 979.29 268.93 o -5 9 1 5601.41 5641.86 296.15 o -4 9 1 8055.99 7791.47 455.71 o -3 9 1 1286.91 1339.35 264.05 o -2 9 1 1576.67 1384.99 252.90 o -1 9 1 6665.45 6829.03 559.44 o 0 9 1 9331.57 8315.33 775.54 o 1 9 1 6231.71 5544.19 255.93 o 2 9 1 1367.64 1205.22 272.56 o 3 9 1 1320.76 1045.11 199.96 o 4 9 1 8329.98 7779.58 469.08 o 5 9 1 5889.22 5671.31 405.08 o 6 9 1 900.96 1062.80 372.32 o 7 9 1 284.09 464.08 334.73 o 8 9 1 4254.72 4050.49 563.27 o -7 10 1 4088.89 3072.33 580.74 o -6 10 1 2035.02 2412.88 417.17 o -5 10 1 818.45 1021.19 396.07 o -4 10 1 1102.40 1270.46 306.29 o -3 10 1 7799.58 7511.84 346.37 o -2 10 1 8964.27 9112.87 906.39 o -1 10 1 1527.25 1490.70 299.56 o 0 10 1 735.68 1129.12 413.17 o 1 10 1 1458.32 1250.92 422.69 o 2 10 1 8671.64 7264.48 596.13 o 3 10 1 7406.68 7058.70 357.06 o 4 10 1 1169.76 1362.82 444.53 o 5 10 1 984.56 1007.69 344.41 o 6 10 1 1919.94 1261.30 404.17 o 7 10 1 4442.28 3175.22 579.56 o -5 11 1 814.68 1162.09 1093.54 o -4 11 1 56.71 487.99 851.11 o -3 11 1 6861.96 6448.38 606.24 o -2 11 1 5775.65 6525.90 579.60 o -1 11 1 3062.67 2412.86 613.48 o 0 11 1 449.08 669.81 304.28 o 1 11 1 3077.48 2508.55 415.18 o 2 11 1 5798.61 5100.27 398.55 o 3 11 1 6706.44 6250.13 971.49 o 4 11 1 46.43 115.34 510.29 o 5 11 1 821.63 1101.00 560.78 o -2 12 1 994.06 356.55 537.37 o -1 12 1 888.44 1077.75 479.96 o 0 12 1 907.55 927.88 583.18 o 1 12 1 842.94 933.77 394.86 o 2 12 1 866.45 914.96 536.07 o 1 1 2 6422.86 6718.05 109.49 o -1 2 2 19.43 429.71 92.74 o 0 2 2 10917.37 11083.31 521.65 o 1 2 2 587.96 1179.57 92.25 o 2 2 2 6416.79 6543.03 173.65 o -2 3 2 78346.59 78603.88 1507.83 o -1 3 2 15382.14 15706.59 524.36 o 0 3 2 7736.11 6894.40 221.00 o 1 3 2 15178.82 15722.78 299.81 o 2 3 2 78590.06 79579.90 1707.38 o 3 3 2 62.51 256.58 113.97 o -3 4 2 120.84 309.67 92.32 o -2 4 2 10154.50 10067.73 288.40 o -1 4 2 46294.15 42196.68 1336.43 o 0 4 2 13.22 268.93 119.73 o 1 4 2 44775.76 45542.30 1247.71 o 2 4 2 9337.68 9587.39 198.44 o 3 4 2 162.33 432.43 152.77 o 4 4 2 35.01 219.22 116.23 o -4 5 2 50882.01 50988.73 1197.87 o -3 5 2 7653.49 7605.04 202.65 o -2 5 2 1840.89 1676.82 114.26 o -1 5 2 17370.29 16665.71 441.31 o 0 5 2 114482.65 111285.80 3910.06 o 1 5 2 16726.10 16058.07 517.17 o 2 5 2 2117.48 2373.16 118.36 o 3 5 2 7232.52 7008.52 237.99 o 4 5 2 49287.38 49708.53 1413.67 o 5 5 2 13043.41 12837.17 333.01 o -5 6 2 6454.44 6537.85 245.58 o -4 6 2 5879.77 5928.13 224.47 o -3 6 2 20136.02 19829.58 399.66 o -2 6 2 14544.28 14391.12 379.37 o -1 6 2 3556.41 3632.79 247.17 o 0 6 2 1632.69 1577.20 136.67 o 1 6 2 3381.57 3375.18 270.96 o 2 6 2 13986.31 14175.63 331.37 o 3 6 2 21141.39 21131.75 600.91 o 4 6 2 6060.42 6044.38 240.48 o 5 6 2 6748.01 6232.96 240.60 o 6 6 2 32759.23 31426.85 776.30 o -6 7 2 7102.51 6756.01 328.77 o -5 7 2 7156.51 7351.20 330.87 o -4 7 2 4444.47 4485.36 217.45 o -3 7 2 655.71 797.35 173.51 o -2 7 2 63057.39 61575.11 2249.82 o -1 7 2 14569.67 13890.96 415.92 o 0 7 2 6059.86 5572.53 228.88 o 1 7 2 14168.75 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5408.80 4855.10 355.62 o 2 9 2 406.54 512.68 221.96 o 3 9 2 4360.39 3590.09 215.04 o 4 9 2 7049.93 7028.36 586.39 o 5 9 2 322.84 641.64 278.78 o 6 9 2 3480.11 3106.29 286.55 o 7 9 2 515.03 861.87 382.67 o 8 9 2 1981.18 1706.68 666.94 o -7 10 2 403.34 607.92 476.29 o -6 10 2 5543.47 5764.78 376.52 o -5 10 2 6823.01 7169.56 846.81 o -4 10 2 1225.77 1257.21 414.08 o -3 10 2 305.27 339.79 320.36 o -2 10 2 2250.78 2098.46 428.32 o -1 10 2 1433.66 1516.81 301.59 o 0 10 2 2.99 53.89 398.92 o 1 10 2 1461.74 1124.84 310.07 o 2 10 2 2152.17 2114.71 276.23 o 3 10 2 375.00 968.19 327.56 o 4 10 2 1185.21 1039.83 306.44 o 5 10 2 7012.18 5180.24 619.74 o 6 10 2 5618.27 5319.53 613.45 o 7 10 2 441.98 1254.95 538.74 o -5 11 2 1180.04 883.96 495.64 o -4 11 2 733.33 1104.86 487.46 o -3 11 2 1657.11 1296.72 548.95 o -2 11 2 7666.36 6327.64 760.65 o -1 11 2 3457.41 2953.10 401.07 o 0 11 2 1812.76 1451.98 439.43 o 1 11 2 3511.31 3467.54 477.01 o 2 11 2 7712.06 7143.09 439.61 o 3 11 2 1588.34 2485.19 1051.59 o 4 11 2 666.49 1023.74 850.97 o 5 11 2 1102.03 1357.46 602.40 o -2 12 2 235.27 854.83 608.46 o -1 12 2 4462.84 4042.67 859.88 o 0 12 2 417.34 356.82 447.98 o 1 12 2 4439.56 4396.90 488.74 o 2 12 2 221.57 583.86 731.92 o 0 1 3 54940.36 53020.34 430.29 o 1 1 3 35785.37 35348.68 414.89 o -1 2 3 53573.77 54007.85 904.97 o 0 2 3 10455.04 10567.80 358.40 o 1 2 3 48057.27 49562.24 939.65 o 2 2 3 40321.78 40597.77 823.35 o -2 3 3 55451.91 56237.56 1081.64 o -1 3 3 17335.82 18378.43 355.85 o 0 3 3 99849.51 98514.23 2035.28 o 1 3 3 14948.78 14792.21 426.31 o 2 3 3 52141.34 53197.63 1111.63 o 3 3 3 3636.61 3974.04 102.20 o -3 4 3 55126.59 54942.04 1156.09 o -2 4 3 6425.08 6441.21 255.25 o -1 4 3 104404.25 101867.34 2569.66 o 0 4 3 2108.34 2300.72 160.09 o 1 4 3 102668.06 105884.68 2521.23 o 2 4 3 6440.78 6509.58 207.77 o 3 4 3 55196.64 56811.85 1540.26 o 4 4 3 10236.35 10103.45 238.41 o -4 5 3 14867.20 15222.69 455.23 o -3 5 3 25557.71 25973.42 588.01 o -2 5 3 3663.95 3620.94 136.35 o -1 5 3 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