#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217876.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_2217876_Fobs loop_ _publ_author_name 'Yamagata, Tsuneaki' 'Nakajima, Koji' 'Arimitsu, Kenji' 'Iseki, Aika' 'Tani, Kazuhide' _publ_section_title ; Di-\m-chlorido-bis[bis(\h^2^-cyclooctene)iridium(I)] ; _journal_coeditor_code CF2181 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m579 _journal_page_last m580 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.787 _cell_angle_gamma 90.000 _cell_length_a 12.3410 _cell_length_b 10.7713 _cell_length_c 23.6450 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file cf2181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ir2Cl2(coe)4 P21/c ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 764.87 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 448.98 524.98 85.91 o 3 0 0 181958.13 167220.20 3631.12 o 4 0 0 148937.36 147691.20 533.58 o 5 0 0 4444.30 4300.32 131.68 o 6 0 0 3821.45 3407.74 111.73 o 7 0 0 149596.14 144797.53 3102.75 o 8 0 0 54715.92 54027.08 1008.08 o 9 0 0 14.90 -45.16 151.14 o 10 0 0 12785.80 13256.40 1674.66 o 11 0 0 107935.55 107072.02 1684.54 o 12 0 0 34954.88 35142.47 375.05 o 13 0 0 149.32 -55.31 411.96 o 14 0 0 12081.33 12319.83 240.22 o 15 0 0 24532.46 25754.41 442.97 o 16 0 0 113.39 268.74 442.97 o 1 1 0 22356.61 19475.69 2483.97 o 2 1 0 1436.20 1349.24 69.99 o 3 1 0 893.13 1292.12 83.90 o 4 1 0 23607.95 26332.94 516.99 o 5 1 0 32711.50 34461.82 828.91 o 6 1 0 2473.84 3568.82 173.35 o 7 1 0 5243.22 6395.84 652.00 o 8 1 0 2262.08 4117.19 459.82 o 9 1 0 2098.69 2560.56 196.74 o 10 1 0 1529.26 2135.56 291.81 o 11 1 0 11.58 819.21 486.35 o 12 1 0 11365.63 11423.67 192.43 o 13 1 0 820.23 842.73 208.90 o 14 1 0 264.47 790.19 254.47 o 15 1 0 5785.98 13383.54 3370.80 o 0 2 0 145119.53 131749.69 7177.61 o 1 2 0 42703.63 40745.27 2641.18 o 2 2 0 4883.67 4884.72 163.09 o 3 2 0 36760.70 36674.32 412.81 o 4 2 0 67164.52 68361.69 1053.49 o 5 2 0 19826.42 28634.15 654.85 o 6 2 0 6118.12 6755.68 550.28 o 7 2 0 62799.78 61538.56 713.94 o 8 2 0 53023.39 57615.04 3180.27 o 9 2 0 290.58 1757.94 244.38 o 10 2 0 4226.31 4938.06 226.94 o 11 2 0 27582.67 28105.83 409.67 o 12 2 0 6437.87 5653.26 220.64 o 13 2 0 756.01 1895.30 468.48 o 14 2 0 4200.43 4518.40 486.57 o 15 2 0 12765.23 12992.71 507.30 o 1 3 0 48631.05 48447.94 601.98 o 2 3 0 1927.35 2026.86 52.01 o 3 3 0 41534.38 40589.50 1029.52 o 4 3 0 52044.97 53404.18 823.62 o 5 3 0 79812.39 79551.91 1054.35 o 6 3 0 7274.33 6970.62 157.14 o 7 3 0 16839.23 17436.18 237.18 o 8 3 0 48093.95 46272.25 352.77 o 9 3 0 15646.31 15743.06 578.21 o 10 3 0 3272.68 4001.77 230.06 o 11 3 0 4523.22 4800.52 343.65 o 12 3 0 45586.76 43754.82 430.51 o 13 3 0 3930.54 3957.52 231.97 o 14 3 0 2531.13 2868.46 209.72 o 15 3 0 15042.21 16412.68 949.75 o 0 4 0 164.92 179.57 82.70 o 1 4 0 70.18 1136.90 387.17 o 2 4 0 17171.93 20224.55 309.48 o 3 4 0 17453.89 19960.51 131.38 o 4 4 0 210.08 758.97 93.34 o 5 4 0 2809.29 6046.84 902.76 o 6 4 0 11256.97 11624.42 468.96 o 7 4 0 1077.77 994.89 86.88 o 8 4 0 64.55 1632.14 403.20 o 9 4 0 5186.34 8775.97 895.45 o 10 4 0 1400.31 1851.34 247.15 o 11 4 0 4289.17 4600.54 264.80 o 12 4 0 1597.01 2307.98 370.84 o 13 4 0 2947.10 3479.91 219.82 o 14 4 0 1047.84 1276.09 215.66 o 15 4 0 42.58 621.42 165.81 o 1 5 0 40735.41 41051.54 451.90 o 2 5 0 441.70 852.33 82.23 o 3 5 0 11919.16 11663.02 229.48 o 4 5 0 8600.75 9965.57 221.18 o 5 5 0 27908.75 26808.65 439.13 o 6 5 0 806.96 1253.03 285.85 o 7 5 0 975.51 989.55 149.17 o 8 5 0 42537.90 41261.59 519.12 o 9 5 0 16482.53 17497.77 222.64 o 10 5 0 21.89 912.25 244.55 o 11 5 0 3469.64 4134.07 367.04 o 12 5 0 30617.64 31079.27 1461.66 o 13 5 0 5862.46 6221.18 333.00 o 14 5 0 145.24 320.92 208.01 o 0 6 0 74409.84 73183.47 898.27 o 1 6 0 4149.87 5491.76 160.47 o 2 6 0 8282.57 9144.43 313.00 o 3 6 0 27281.05 27656.38 531.58 o 4 6 0 73709.77 76479.96 719.28 o 5 6 0 1249.13 1149.86 120.38 o 6 6 0 823.90 1011.92 100.01 o 7 6 0 38856.39 40545.78 465.76 o 8 6 0 19936.99 19416.23 437.68 o 9 6 0 7985.01 8227.42 182.03 o 10 6 0 330.08 2340.21 549.99 o 11 6 0 36880.70 36704.70 512.65 o 12 6 0 3679.59 4350.17 165.10 o 13 6 0 4307.10 6278.69 1020.34 o 14 6 0 2757.26 2358.32 277.33 o 1 7 0 1596.68 2975.80 107.28 o 2 7 0 3349.63 3269.36 111.02 o 3 7 0 1034.33 1405.02 173.28 o 4 7 0 1400.13 2033.39 185.89 o 5 7 0 205.96 621.71 165.75 o 6 7 0 3211.17 3445.43 189.61 o 7 7 0 6914.19 7375.71 211.77 o 8 7 0 3433.14 3794.10 264.38 o 9 7 0 2502.15 2442.61 115.59 o 10 7 0 3447.76 3822.02 180.37 o 11 7 0 4685.73 7372.59 1491.47 o 12 7 0 1148.49 1421.81 191.23 o 13 7 0 3193.64 3213.41 159.74 o 0 8 0 40325.23 40740.87 397.92 o 1 8 0 13303.36 13583.68 128.89 o 2 8 0 2849.13 2870.52 98.83 o 3 8 0 56273.51 55055.31 594.20 o 4 8 0 98873.88 99101.55 1318.96 o 5 8 0 9099.80 9258.69 241.25 o 6 8 0 2944.53 2915.97 121.00 o 7 8 0 46562.50 47894.75 393.65 o 8 8 0 45310.80 46313.90 738.71 o 9 8 0 195.08 156.44 148.26 o 10 8 0 4142.08 3989.03 254.33 o 11 8 0 26823.38 27529.00 841.08 o 12 8 0 3236.87 3280.25 242.76 o 13 8 0 188.21 865.42 332.95 o 1 9 0 17033.43 17171.33 198.58 o 2 9 0 1653.56 2087.17 199.41 o 3 9 0 22865.49 22693.32 450.16 o 4 9 0 546.19 955.94 172.48 o 5 9 0 8133.61 8734.43 142.85 o 6 9 0 6633.72 6958.50 158.06 o 7 9 0 3396.47 4138.05 195.86 o 8 9 0 14590.57 15457.80 231.78 o 9 9 0 4044.38 4404.02 179.82 o 10 9 0 10932.96 11421.12 318.84 o 11 9 0 1415.70 1807.55 182.78 o 12 9 0 9449.85 10191.77 247.01 o 0 10 0 15470.11 16430.59 611.30 o 1 10 0 19284.21 19833.03 170.94 o 2 10 0 21941.89 21574.86 407.56 o 3 10 0 22224.03 21854.28 131.42 o 4 10 0 18537.27 19701.73 296.91 o 5 10 0 16665.21 17266.59 332.37 o 6 10 0 11350.47 11647.55 276.29 o 7 10 0 7719.90 8775.55 231.12 o 8 10 0 11209.98 11402.33 194.91 o 9 10 0 13252.06 13023.93 339.72 o 10 10 0 10585.59 10728.79 243.17 o 11 10 0 3906.08 4698.18 526.81 o 1 11 0 17646.55 18038.51 279.19 o 2 11 0 13.87 477.87 251.07 o 3 11 0 13342.43 14080.55 214.83 o 4 11 0 2291.20 2351.35 117.56 o 5 11 0 6684.67 7084.08 207.13 o 6 11 0 2484.54 2790.94 231.80 o 7 11 0 107.15 406.70 242.29 o 8 11 0 21097.87 21847.15 849.45 o 9 11 0 5920.43 6235.63 447.99 o 0 12 0 47.42 21.29 239.04 o 1 12 0 10107.86 10716.97 201.45 o 2 12 0 29023.17 29341.02 432.65 o 3 12 0 85.33 -100.63 203.32 o 4 12 0 2682.55 2405.88 109.68 o 5 12 0 12129.04 12025.26 276.12 o 6 12 0 10596.65 10917.71 153.37 o 7 12 0 1035.71 1305.06 192.24 o 8 12 0 59.20 72.14 396.84 o 1 13 0 1049.53 1308.80 257.88 o 2 13 0 670.89 1440.19 337.74 o 3 13 0 841.23 794.75 238.38 o 4 13 0 1267.99 944.36 237.98 o 5 13 0 1419.45 1418.59 244.24 o -15 1 1 20902.10 22255.42 480.36 o -14 1 1 39613.71 40083.95 757.45 o -13 1 1 1143.46 1592.70 184.71 o -12 1 1 5664.92 6758.74 150.78 o -11 1 1 78672.67 77466.55 495.26 o -10 1 1 67509.97 64536.17 727.04 o -9 1 1 361.27 937.06 283.46 o -8 1 1 14929.36 14447.39 291.31 o -7 1 1 154542.53 143751.59 2135.90 o -6 1 1 23285.13 23879.93 360.34 o -5 1 1 482.10 2504.77 402.95 o -4 1 1 37193.81 35750.37 657.26 o -3 1 1 36780.02 37631.45 272.85 o -2 1 1 2181.34 2435.19 44.51 o -1 1 1 8.58 257.59 26.09 o 1 1 1 146916.33 142478.34 4817.61 o 2 1 1 176.23 -65.57 65.57 o 3 1 1 329.69 1136.19 117.98 o 4 1 1 78722.73 76339.63 499.00 o 5 1 1 27674.11 29220.54 654.36 o 6 1 1 14203.75 14337.43 211.68 o 7 1 1 12464.27 11975.31 409.48 o 8 1 1 47836.93 44165.57 671.37 o 9 1 1 290.63 607.04 160.44 o 10 1 1 12892.34 12719.72 347.34 o 11 1 1 15717.50 15877.86 590.75 o 12 1 1 22797.61 23233.99 368.27 o 13 1 1 2769.01 3092.56 195.65 o 14 1 1 4047.43 4889.11 229.88 o 15 1 1 5128.87 5390.11 315.67 o -15 2 1 16792.79 17996.40 494.45 o -14 2 1 1488.88 2061.95 231.30 o -13 2 1 6576.61 6739.69 412.02 o -12 2 1 7204.03 7404.37 239.70 o -11 2 1 6633.46 6459.31 421.93 o -10 2 1 19661.20 19928.20 382.33 o -9 2 1 6612.56 7107.47 315.04 o -8 2 1 10186.86 12388.87 981.62 o -7 2 1 8794.67 10944.86 324.74 o -6 2 1 77167.11 76249.94 754.65 o -5 2 1 3361.79 4336.86 392.58 o -4 2 1 23069.71 25979.86 368.16 o -3 2 1 4399.08 4903.75 147.34 o -2 2 1 77455.34 81971.73 812.28 o -1 2 1 703.59 969.47 62.72 o 0 2 1 42.79 155.17 44.87 o 1 2 1 12597.71 14673.05 239.44 o 2 2 1 54822.50 57581.46 1065.21 o 3 2 1 2933.90 3603.23 87.86 o 4 2 1 21832.16 22974.34 275.98 o 5 2 1 176587.91 181718.13 1894.77 o 6 2 1 22767.24 23495.23 315.35 o 7 2 1 4896.98 6190.34 333.91 o 8 2 1 11614.93 12221.95 506.47 o 9 2 1 44704.75 45662.97 1574.42 o 10 2 1 65.23 737.33 428.42 o 11 2 1 28.09 336.22 240.85 o 12 2 1 32157.62 30865.20 313.83 o 13 2 1 24882.42 24815.40 372.68 o 14 2 1 2.05 7796.45 3437.80 o 15 2 1 1289.13 1842.98 345.99 o -15 3 1 8277.06 8938.53 345.09 o -14 3 1 11346.93 11438.88 177.76 o -13 3 1 4484.83 7489.57 1141.44 o -12 3 1 3803.84 4057.55 171.49 o -11 3 1 4090.35 4563.87 335.89 o -10 3 1 3730.66 4477.19 132.41 o -9 3 1 2679.17 3696.89 301.34 o -8 3 1 11554.75 12826.17 203.79 o -7 3 1 27580.23 27445.32 335.29 o -6 3 1 13281.25 13642.70 198.71 o -5 3 1 7592.83 11108.11 552.61 o -4 3 1 25155.65 26827.80 316.13 o -3 3 1 10740.84 11884.99 329.56 o -2 3 1 16281.80 17031.06 180.26 o -1 3 1 1867.37 1988.67 119.63 o 0 3 1 418.61 399.82 89.66 o 1 3 1 10512.24 11693.43 161.94 o 2 3 1 1001.25 1642.35 289.89 o 3 3 1 5610.99 7499.21 226.48 o 4 3 1 13939.21 14018.16 331.35 o 5 3 1 19964.71 22748.84 1122.47 o 6 3 1 2259.64 11706.53 2688.94 o 7 3 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