#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223598.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_2223598_Fobs loop_ _publ_author_name 'Sekioka, Yusuke' 'Suzuki, Takayoshi' _publ_section_title ; Bis[\m-2-(aminosulfanyl)pyridine(1{-})]bis[(\h^5^-pentamethylcyclopentadienyl)iridium(III)] diiodide ; _journal_coeditor_code ZS2007 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1229 _journal_page_last m1230 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.754 _cell_angle_gamma 90.000 _cell_length_a 12.8392 _cell_length_b 12.1687 _cell_length_c 11.2995 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7113 _[local]_cod_data_source_file zs2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sekioka0601' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 56373.84 58835.12 1633.56 o 4 0 0 206.43 229.87 30.29 o 6 0 0 40680.82 44790.50 2083.66 o 8 0 0 79785.52 88669.16 4291.92 o 10 0 0 21971.55 23963.92 965.71 o 12 0 0 41.71 66.30 45.11 o 14 0 0 2263.23 2466.34 173.44 o 16 0 0 3098.59 3940.35 315.80 o 2 1 0 996.74 1128.67 39.64 o 3 1 0 1489.70 1517.34 120.05 o 4 1 0 786.82 927.06 54.27 o 5 1 0 844.93 983.88 64.25 o 6 1 0 52.91 55.60 43.56 o 7 1 0 9973.32 11893.14 852.84 o 8 1 0 48.47 47.48 54.06 o 9 1 0 19869.48 20405.05 1693.89 o 10 1 0 1676.80 1745.81 150.28 o 11 1 0 3443.39 3962.93 163.80 o 12 1 0 118.59 190.77 64.88 o 13 1 0 11.11 -103.12 103.12 o 14 1 0 493.50 568.86 61.87 o 15 1 0 1024.12 996.83 65.26 o 16 1 0 151.86 -128.05 128.05 o 17 1 0 2354.96 2730.42 243.85 o 0 2 0 49101.05 54949.43 282.87 o 1 2 0 18613.34 21531.78 533.85 o 2 2 0 1602.09 1682.80 73.73 o 3 2 0 59897.72 66571.95 3111.30 o 4 2 0 748.13 715.92 177.87 o 5 2 0 64433.10 61491.89 10235.95 o 6 2 0 2436.39 3001.72 348.55 o 7 2 0 1119.08 1194.64 149.85 o 8 2 0 14353.93 13370.56 2515.40 o 9 2 0 3502.45 3347.32 746.61 o 10 2 0 6225.04 5352.53 1261.72 o 11 2 0 4445.49 4337.93 997.16 o 12 2 0 955.60 757.70 142.36 o 13 2 0 5352.27 4284.72 362.98 o 14 2 0 319.41 339.66 50.20 o 15 2 0 840.87 990.80 139.41 o 16 2 0 1438.18 1700.63 171.54 o 17 2 0 53.50 147.32 131.92 o 1 3 0 73152.20 49356.48 5210.38 o 2 3 0 17746.14 13148.51 1159.43 o 3 3 0 24919.18 20951.33 2816.02 o 4 3 0 29537.92 21451.90 2482.96 o 5 3 0 19786.06 14345.94 2491.37 o 6 3 0 15536.12 11555.80 2016.32 o 7 3 0 40189.51 32190.18 3715.25 o 8 3 0 18.48 -49.76 74.25 o 9 3 0 19102.54 13724.71 2302.39 o 10 3 0 2417.45 1595.49 231.44 o 11 3 0 1576.88 1234.33 158.45 o 12 3 0 6219.90 4646.88 766.21 o 13 3 0 540.74 304.95 41.08 o 14 3 0 3039.10 3506.97 191.49 o 15 3 0 2761.59 2768.16 198.33 o 16 3 0 306.92 298.41 60.17 o 17 3 0 1408.56 1625.42 99.82 o 0 4 0 182.76 150.77 18.43 o 1 4 0 465.74 517.02 121.04 o 2 4 0 86.77 73.73 18.84 o 3 4 0 6291.71 5053.42 127.30 o 4 4 0 110.56 -3.47 51.57 o 5 4 0 6938.39 5296.37 470.81 o 6 4 0 658.19 639.32 157.78 o 7 4 0 5667.94 3755.39 406.67 o 8 4 0 222.44 202.07 27.77 o 9 4 0 301.32 169.58 36.92 o 10 4 0 141.67 -7.86 120.05 o 11 4 0 3416.00 2144.30 461.23 o 12 4 0 89.34 85.67 96.91 o 13 4 0 5235.67 5604.80 214.30 o 14 4 0 89.88 78.14 106.80 o 15 4 0 1583.63 1473.22 125.52 o 16 4 0 245.14 224.05 60.04 o 17 4 0 174.03 237.76 88.53 o 1 5 0 5775.10 3251.54 218.79 o 2 5 0 60272.48 34188.02 5252.83 o 3 5 0 169.09 64.46 56.43 o 4 5 0 69708.25 40603.48 8896.75 o 5 5 0 22.16 -56.33 56.33 o 6 5 0 30411.87 19008.41 2050.42 o 7 5 0 2636.61 1460.24 76.00 o 8 5 0 950.35 646.76 101.56 o 9 5 0 412.17 376.81 83.07 o 10 5 0 9438.25 6427.41 1361.62 o 11 5 0 11.29 -78.30 103.17 o 12 5 0 16547.66 12904.89 1224.24 o 13 5 0 1.70 -188.19 188.19 o 14 5 0 3912.32 4050.62 216.36 o 15 5 0 1.19 39.71 152.68 o 16 5 0 561.33 665.13 53.27 o 0 6 0 11022.95 9541.07 217.25 o 1 6 0 7049.24 5743.16 169.88 o 2 6 0 1235.05 949.83 125.77 o 3 6 0 30631.48 20997.27 1694.20 o 4 6 0 1732.43 1063.39 94.13 o 5 6 0 24958.38 15701.90 576.00 o 6 6 0 1156.91 912.84 58.13 o 7 6 0 4684.99 3500.66 174.43 o 8 6 0 736.02 527.65 127.49 o 9 6 0 161.29 101.22 66.97 o 10 6 0 44.35 9.82 75.44 o 11 6 0 7522.22 6525.53 1167.97 o 12 6 0 1389.44 1384.07 87.04 o 13 6 0 5355.28 5443.03 637.87 o 14 6 0 266.80 47.40 98.43 o 15 6 0 1290.69 1535.32 239.25 o 16 6 0 49.76 32.59 133.19 o 1 7 0 15439.68 8393.72 237.89 o 2 7 0 718.01 457.03 31.14 o 3 7 0 5290.26 2630.05 378.90 o 4 7 0 7250.98 3125.13 170.19 o 5 7 0 750.32 342.23 26.64 o 6 7 0 5439.71 2834.86 337.43 o 7 7 0 8156.72 5850.24 1070.22 o 8 7 0 1233.30 596.84 141.43 o 9 7 0 5031.81 2944.51 438.68 o 10 7 0 168.78 86.78 98.97 o 11 7 0 2466.63 1976.28 223.58 o 12 7 0 2273.99 2238.52 118.74 o 13 7 0 67.87 57.26 122.29 o 14 7 0 2138.26 2131.88 185.42 o 15 7 0 592.40 765.24 92.71 o 16 7 0 434.97 255.39 161.11 o 0 8 0 36615.80 20548.57 369.25 o 1 8 0 1788.92 1066.48 57.87 o 2 8 0 12954.66 6810.70 423.50 o 3 8 0 24837.69 12598.87 324.03 o 4 8 0 134.89 108.99 69.86 o 5 8 0 26503.52 13958.02 2710.47 o 6 8 0 7256.34 4353.75 1263.75 o 7 8 0 1908.28 1102.35 199.74 o 8 8 0 10402.72 6618.76 1048.83 o 9 8 0 1290.09 1262.78 184.87 o 10 8 0 5689.91 4625.25 1063.70 o 11 8 0 3582.69 3703.49 191.70 o 12 8 0 265.35 305.79 41.95 o 13 8 0 3437.21 3885.23 208.27 o 14 8 0 467.16 517.68 151.94 o 15 8 0 460.48 580.92 305.05 o 1 9 0 3180.95 1589.67 104.06 o 2 9 0 700.14 428.28 29.71 o 3 9 0 213.37 117.18 33.52 o 4 9 0 4912.81 2917.67 238.26 o 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11 0 7358.15 7925.73 248.71 o 10 11 0 352.80 221.42 195.01 o 11 11 0 683.57 755.94 92.22 o 12 11 0 33.22 86.33 102.72 o 13 11 0 187.19 5.59 135.47 o 0 12 0 945.64 716.02 71.64 o 1 12 0 20.26 -63.41 95.72 o 2 12 0 461.19 385.19 59.96 o 3 12 0 1484.39 1021.29 68.64 o 4 12 0 171.80 151.68 105.37 o 5 12 0 2746.54 2103.10 387.87 o 6 12 0 231.42 267.61 84.23 o 7 12 0 380.08 475.21 39.96 o 8 12 0 1103.76 1343.43 83.58 o 9 12 0 29.02 -28.40 124.02 o 10 12 0 990.61 945.17 168.53 o 11 12 0 69.76 70.50 108.04 o 12 12 0 156.33 276.22 61.73 o 1 13 0 2262.59 1630.76 99.92 o 2 13 0 3643.54 4523.61 192.85 o 3 13 0 1215.95 1635.96 103.52 o 4 13 0 7376.14 8481.52 261.12 o 5 13 0 241.01 238.57 54.68 o 6 13 0 2432.40 3176.70 188.32 o 7 13 0 1800.31 2258.57 142.42 o 8 13 0 18.33 -84.98 133.03 o 9 13 0 1786.15 2100.81 180.14 o 10 13 0 375.10 314.86 64.37 o 11 13 0 361.12 434.77 48.48 o 0 14 0 1391.25 1412.74 122.02 o 1 14 0 197.28 143.96 122.43 o 2 14 0 846.36 1162.43 80.18 o 3 14 0 1131.22 1423.91 85.62 o 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