#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210526.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_2210526_Fobs loop_ _publ_author_name 'Ma, Li' 'Zhao, Wen-Jie' 'Lu, Kui' _publ_section_title ; Aquadichloro(\h^5^-pentamethylcyclopentadienyl)iridium(III) ; _journal_coeditor_code BV2032 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2524 _journal_page_last m2525 _journal_volume 62 _journal_year 2006 _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 101.662 _cell_angle_gamma 90.000 _cell_length_a 8.7231 _cell_length_b 7.8530 _cell_length_c 19.5913 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file bv2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f50522a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.96 _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 1 0 0 21215.94 23963.39 735.25 o 2 0 0 41109.32 42296.79 910.99 o 3 0 0 12979.85 13853.04 309.36 o 4 0 0 17024.69 18063.64 640.35 o 5 0 0 41823.88 41491.77 1852.57 o 6 0 0 63.82 67.42 47.69 o 7 0 0 12956.15 11490.37 416.63 o 8 0 0 2930.28 2870.09 127.97 o 9 0 0 1415.76 1220.56 159.41 o 10 0 0 5228.11 4999.86 340.46 o 1 1 0 19912.45 20708.73 329.32 o 2 1 0 4925.59 5311.62 91.24 o 3 1 0 18170.15 19221.09 349.58 o 4 1 0 3030.21 3077.93 103.02 o 5 1 0 433.89 559.94 47.74 o 6 1 0 1582.71 1549.76 63.92 o 7 1 0 1133.61 1115.53 74.38 o 8 1 0 2146.20 2228.52 115.35 o 9 1 0 746.64 863.89 80.96 o 10 1 0 36.79 254.92 85.32 o 0 2 0 10772.87 10857.67 357.86 o 1 2 0 837.55 1152.30 66.57 o 2 2 0 46505.95 46189.27 726.50 o 3 2 0 20518.68 20277.32 294.29 o 4 2 0 4611.91 4404.23 184.67 o 5 2 0 11806.51 11698.48 182.02 o 6 2 0 95.77 76.15 49.53 o 7 2 0 4698.60 4250.67 162.76 o 8 2 0 2029.38 1894.19 108.87 o 9 2 0 959.23 1035.55 162.05 o 1 3 0 42822.04 42240.41 786.55 o 2 3 0 9521.68 9865.50 206.98 o 3 3 0 21521.54 21501.06 316.22 o 4 3 0 25249.24 25321.19 370.53 o 5 3 0 249.00 276.85 29.84 o 6 3 0 12445.69 11729.51 333.96 o 7 3 0 1134.91 1155.45 85.44 o 8 3 0 3553.22 3562.81 159.51 o 9 3 0 2352.77 2449.03 136.17 o 0 4 0 286.99 537.75 62.35 o 1 4 0 11.97 1028.12 85.03 o 2 4 0 2012.01 1888.85 129.39 o 3 4 0 708.85 814.37 89.37 o 4 4 0 18.57 68.49 55.68 o 5 4 0 287.47 329.13 59.17 o 6 4 0 5.64 80.90 51.48 o 7 4 0 239.28 250.07 58.76 o 8 4 0 184.43 170.50 60.88 o 9 4 0 1.63 45.44 64.16 o 1 5 0 35555.56 34980.98 798.41 o 2 5 0 4695.78 4321.32 129.27 o 3 5 0 5018.10 4634.50 111.65 o 4 5 0 13277.87 12660.60 239.46 o 5 5 0 613.57 594.41 61.30 o 6 5 0 13070.69 12111.74 448.34 o 7 5 0 919.05 918.50 126.23 o 8 5 0 1587.50 1650.04 119.54 o 0 6 0 2016.66 2023.54 139.58 o 1 6 0 338.63 652.54 65.15 o 2 6 0 9791.05 9859.45 275.13 o 3 6 0 6379.25 6046.33 141.39 o 4 6 0 769.92 625.63 48.59 o 5 6 0 1339.07 1381.79 76.87 o 6 6 0 83.73 139.57 45.49 o 7 6 0 2185.26 2212.70 274.20 o 1 7 0 3684.26 3880.20 165.11 o 2 7 0 2615.03 2418.69 152.71 o 3 7 0 3058.79 3207.73 274.10 o 4 7 0 3140.75 3110.59 100.20 o 5 7 0 116.34 178.84 52.01 o 6 7 0 1333.94 1177.18 79.56 o 0 8 0 15181.19 15242.35 587.75 o 1 8 0 1131.96 1043.06 70.47 o 2 8 0 7379.54 7066.69 396.48 o 3 8 0 5334.38 5125.63 342.36 o 4 8 0 1393.82 1386.51 79.51 o 5 8 0 6931.61 7009.98 315.11 o 1 9 0 521.60 453.36 114.05 o 2 9 0 113.25 62.40 68.87 o -10 1 1 1480.60 1478.62 189.90 o -9 1 1 4650.56 4694.13 186.90 o -8 1 1 33.53 131.98 51.67 o -7 1 1 9240.08 8844.22 209.03 o -6 1 1 5205.98 5136.95 205.41 o -5 1 1 19982.73 19257.01 321.19 o -4 1 1 31334.75 30981.19 488.31 o -3 1 1 430.80 550.18 25.85 o -2 1 1 42592.30 42481.55 594.09 o 1 1 1 56384.42 56189.40 1020.44 o 2 1 1 8875.50 9091.36 211.14 o 3 1 1 31982.57 33027.76 466.04 o 4 1 1 1420.51 1644.50 89.98 o 5 1 1 27886.66 28314.01 408.80 o 6 1 1 10432.87 9990.06 255.26 o 7 1 1 2295.31 2255.08 108.51 o 8 1 1 5445.73 5401.06 195.93 o 9 1 1 25.17 81.48 77.49 o 10 1 1 3432.23 3725.36 206.10 o -10 2 1 504.93 529.99 78.14 o -9 2 1 416.17 478.14 71.33 o -8 2 1 7725.74 7733.30 255.55 o -7 2 1 448.65 504.41 59.29 o -6 2 1 3661.01 3437.68 120.33 o -5 2 1 2216.72 2319.83 70.09 o -4 2 1 2880.21 2811.20 57.18 o -3 2 1 32158.27 31341.80 445.59 o -2 2 1 318.96 322.09 72.88 o -1 2 1 20946.93 21559.04 367.75 o 0 2 1 6071.44 6433.61 159.86 o 1 2 1 2155.46 2387.87 177.51 o 2 2 1 52266.49 54160.49 849.57 o 3 2 1 139.91 163.91 24.43 o 4 2 1 13317.72 13676.63 238.59 o 5 2 1 987.31 1143.15 36.06 o 6 2 1 3636.47 3609.23 139.26 o 7 2 1 6551.53 6464.04 233.58 o 8 2 1 222.83 305.58 61.60 o 9 2 1 2748.76 2858.98 144.45 o -9 3 1 966.54 1011.02 93.07 o -8 3 1 34.53 187.91 80.23 o -7 3 1 5060.33 4611.64 176.06 o -6 3 1 389.38 457.81 58.08 o -5 3 1 222.74 314.45 72.90 o -4 3 1 6434.81 6153.92 106.60 o -2 3 1 26683.42 25994.34 376.09 o 0 3 1 3969.32 3879.83 115.06 o 1 3 1 2302.62 2671.32 194.98 o 2 3 1 4486.51 4362.18 108.13 o 3 3 1 21592.42 21872.28 357.74 o 4 3 1 84.63 205.68 32.36 o 5 3 1 220.68 352.33 66.38 o 6 3 1 414.39 424.37 42.75 o 7 3 1 924.03 928.15 78.98 o 8 3 1 3699.49 3556.78 160.95 o 9 3 1 5.12 123.14 64.20 o -9 4 1 540.58 474.28 104.29 o -8 4 1 4611.21 4142.74 180.66 o -7 4 1 259.91 268.58 59.60 o -6 4 1 16267.90 14652.81 325.26 o -5 4 1 12895.59 11738.28 259.95 o -4 4 1 7353.56 6915.78 171.11 o -3 4 1 20559.20 20180.96 302.88 o -2 4 1 155.45 180.42 34.32 o -1 4 1 43247.72 42253.76 941.05 o 0 4 1 26940.02 27918.49 637.51 o 1 4 1 20636.07 21493.59 501.95 o 2 4 1 19652.79 20098.05 400.79 o 3 4 1 234.62 312.02 39.07 o 4 4 1 26214.88 25283.22 428.32 o 5 4 1 5972.06 5650.89 253.04 o 6 4 1 9316.79 8311.49 297.49 o 7 4 1 6880.23 6524.80 316.77 o 8 4 1 280.23 294.29 66.65 o 9 4 1 3615.77 3720.27 182.73 o -8 5 1 64.81 108.71 60.37 o -7 5 1 1173.24 1095.62 160.94 o -6 5 1 9.02 22.50 48.76 o -5 5 1 349.20 418.00 48.64 o -4 5 1 1148.59 1139.00 53.05 o -2 5 1 1253.57 1296.45 53.72 o -1 5 1 87.35 766.16 85.77 o 0 5 1 702.75 730.50 64.83 o 1 5 1 1392.02 1558.46 94.42 o 2 5 1 336.17 340.14 46.48 o 3 5 1 5110.24 4929.86 134.05 o 4 5 1 230.01 302.36 39.52 o 5 5 1 306.29 303.99 47.76 o 6 5 1 168.72 221.08 43.82 o 7 5 1 188.18 307.95 66.79 o 8 5 1 774.35 707.79 89.26 o -7 6 1 216.30 290.75 72.61 o -6 6 1 4136.12 3748.78 129.03 o -5 6 1 5341.84 4940.81 149.79 o -4 6 1 2692.07 2433.80 81.87 o -3 6 1 11254.66 11188.00 222.60 o -2 6 1 21.76 5.55 39.09 o -1 6 1 13191.31 13745.57 358.37 o 0 6 1 4688.36 4812.47 170.65 o 1 6 1 5517.76 5350.56 177.06 o 2 6 1 11201.42 11416.53 309.00 o 3 6 1 22.60 278.51 169.52 o 4 6 1 10756.76 10004.72 205.53 o 5 6 1 2558.03 2317.64 97.92 o 6 6 1 2687.75 2533.43 139.23 o 7 6 1 2126.96 2198.71 319.57 o -6 7 1 945.42 1009.33 74.54 o -5 7 1 2498.53 2485.55 107.92 o -4 7 1 5602.25 5262.38 135.72 o -3 7 1 924.06 1013.53 67.58 o -2 7 1 15492.81 15217.61 350.64 o -1 7 1 1341.78 1234.61 83.61 o 0 7 1 3749.49 4195.01 159.42 o 1 7 1 6408.69 6485.12 212.90 o 2 7 1 1354.35 1348.44 91.87 o 3 7 1 14275.66 13243.43 577.26 o 4 7 1 556.99 591.03 65.75 o 5 7 1 3967.36 3671.72 133.71 o 6 7 1 2207.75 2268.13 107.84 o -5 8 1 10.87 -19.15 58.84 o -4 8 1 2.87 17.84 46.38 o -3 8 1 919.62 1025.46 96.38 o -2 8 1 0.09 -65.92 43.95 o -1 8 1 172.92 174.02 62.81 o 0 8 1 11.84 -39.97 55.27 o 1 8 1 62.35 388.73 70.92 o 2 8 1 956.98 865.58 69.71 o 3 8 1 10.83 84.48 49.51 o 4 8 1 21.95 11.07 48.95 o 5 8 1 48.95 162.71 58.28 o -2 9 1 4592.87 4753.97 238.12 o -1 9 1 1066.41 1024.75 99.90 o 0 9 1 7170.05 7352.50 255.32 o 1 9 1 5934.72 6048.96 224.78 o 2 9 1 359.99 366.66 62.47 o -10 0 2 0.51 17.62 94.32 o -9 0 2 5965.20 6119.24 221.13 o -8 0 2 2674.94 2644.63 123.86 o -7 0 2 5146.16 4558.65 208.26 o -6 0 2 28912.11 28650.23 926.94 o -5 0 2 855.45 872.19 73.64 o -4 0 2 53236.11 50188.86 1550.36 o -3 0 2 6478.82 6728.73 238.33 o -2 0 2 30039.68 28407.04 878.41 o 0 0 2 13430.69 14701.55 322.42 o 2 0 2 120.70 628.16 38.72 o 3 0 2 23398.30 23501.64 516.93 o 4 0 2 17969.77 18550.66 416.38 o 5 0 2 12784.90 13130.90 646.41 o 6 0 2 31728.30 30856.71 983.70 o 7 0 2 703.66 672.26 61.93 o 8 0 2 4259.17 4153.73 279.26 o 9 0 2 2239.62 2326.86 214.80 o -10 1 2 164.15 236.14 64.11 o -9 1 2 72.45 162.42 58.32 o -8 1 2 3209.92 3287.25 110.61 o -7 1 2 3900.19 3733.29 223.45 o -6 1 2 94.58 177.38 32.98 o -5 1 2 66.81 129.89 51.53 o -4 1 2 250.31 352.47 24.28 o -3 1 2 20584.01 21063.65 302.01 o -2 1 2 7711.68 7953.62 119.48 o 0 1 2 18390.67 19608.54 302.55 o 2 1 2 18592.34 19996.10 319.28 o 3 1 2 7555.36 7852.79 121.71 o 4 1 2 4578.93 4845.23 82.82 o 5 1 2 112.51 183.11 18.73 o 6 1 2 83.46 203.35 33.57 o 7 1 2 4643.71 4613.75 167.08 o 8 1 2 885.02 921.63 75.48 o 9 1 2 519.15 675.74 134.62 o -10 2 2 0.05 43.86 69.16 o -9 2 2 2943.01 2971.61 146.90 o -8 2 2 1679.12 2012.88 156.14 o -7 2 2 3049.68 2927.73 127.90 o -6 2 2 7251.30 7067.22 267.61 o -5 2 2 351.86 403.45 36.43 o -4 2 2 28917.04 29073.61 417.70 o -3 2 2 6622.37 7538.89 430.73 o -2 2 2 38366.63 37720.41 531.86 o -1 2 2 13857.22 13756.51 201.65 o 0 2 2 8378.62 8439.96 163.02 o 1 2 2 19218.36 18744.61 357.88 o 2 2 2 396.00 495.86 35.56 o 3 2 2 23813.36 24784.22 398.28 o 4 2 2 9896.23 10596.23 209.93 o 5 2 2 968.15 1080.95 64.50 o 6 2 2 5684.88 5321.69 181.39 o 7 2 2 29.05 112.17 48.48 o 8 2 2 4652.30 4677.22 183.97 o 9 2 2 1326.20 1546.00 106.91 o -9 3 2 308.32 322.32 91.84 o -8 3 2 4514.23 4467.65 180.93 o -7 3 2 5621.72 5003.22 184.04 o -6 3 2 2994.21 2782.13 121.76 o -5 3 2 22412.32 20807.23 357.38 o -4 3 2 543.21 627.38 35.65 o -3 3 2 30961.93 30741.41 442.48 o -2 3 2 16387.36 16767.13 249.28 o -1 3 2 16086.39 16960.96 385.22 o 0 3 2 25658.27 26509.57 598.29 o 1 3 2 980.01 1291.37 51.96 o 2 3 2 43811.48 45364.91 846.41 o 3 3 2 11045.18 11225.88 234.62 o 4 3 2 9075.80 8750.78 167.73 o 5 3 2 13877.78 13409.92 241.63 o 6 3 2 530.29 579.77 49.68 o 7 3 2 8660.90 7935.79 259.79 o 8 3 2 615.50 672.77 76.62 o 9 3 2 2237.49 2384.67 136.30 o -9 4 2 12.67 59.33 56.91 o -8 4 2 56.22 132.27 57.92 o -7 4 2 297.83 296.66 61.34 o -6 4 2 70.51 87.67 37.78 o -5 4 2 141.21 221.80 101.02 o -4 4 2 21.92 54.63 55.72 o -3 4 2 176.59 339.94 82.98 o -2 4 2 2108.75 1823.14 58.20 o -1 4 2 50.43 623.11 156.41 o 0 4 2 136.33 46.33 39.98 o 1 4 2 126.91 240.67 44.11 o 2 4 2 4.09 15.71 31.14 o 3 4 2 539.21 799.29 182.35 o 4 4 2 150.04 121.57 32.83 o 5 4 2 102.34 166.23 37.46 o 6 4 2 19.50 75.63 51.10 o 7 4 2 78.55 206.22 58.45 o 8 4 2 250.86 200.41 61.08 o -8 5 2 2239.01 2153.12 132.37 o -7 5 2 2686.11 2531.09 136.65 o -6 5 2 2760.85 2485.65 95.33 o -5 5 2 22423.63 21152.66 722.20 o -4 5 2 291.94 295.34 35.60 o -3 5 2 10880.04 10329.17 215.14 o -2 5 2 6842.72 6608.14 221.45 o -1 5 2 12125.84 11978.61 282.43 o 0 5 2 45362.48 46068.41 1035.69 o 1 5 2 163.44 306.01 61.56 o 2 5 2 15199.09 14969.87 318.21 o 3 5 2 1924.45 1729.50 73.45 o 4 5 2 7598.96 6909.45 151.15 o 5 5 2 15522.19 14239.27 521.30 o 6 5 2 220.29 254.28 45.17 o 7 5 2 4605.54 4584.91 467.74 o 8 5 2 555.71 617.22 87.57 o -7 6 2 1821.68 1813.20 123.83 o -6 6 2 1401.39 1336.59 77.33 o -5 6 2 56.38 93.04 45.96 o -4 6 2 3569.38 3404.92 98.86 o -3 6 2 1565.29 1530.12 155.62 o -2 6 2 7894.69 7528.67 205.78 o -1 6 2 4189.92 4085.64 139.26 o 0 6 2 217.39 186.88 51.13 o 1 6 2 5734.28 5731.56 214.59 o 2 6 2 823.74 737.19 68.24 o 3 6 2 8852.40 8930.85 334.53 o 4 6 2 1991.62 1949.37 74.85 o 5 6 2 392.89 470.02 61.12 o 6 6 2 1391.35 1279.62 77.23 o 7 6 2 48.71 125.30 70.18 o -6 7 2 55.67 37.84 47.63 o -5 7 2 1001.83 989.02 72.88 o -4 7 2 65.96 53.59 49.44 o -3 7 2 7514.96 7171.08 408.24 o -2 7 2 3371.53 3292.65 144.33 o -1 7 2 1333.04 1473.81 73.84 o 0 7 2 2474.27 2551.08 138.37 o 1 7 2 21.92 332.58 63.32 o 2 7 2 4877.92 5148.02 181.69 o 3 7 2 1675.09 1881.41 105.70 o 4 7 2 1860.78 1832.81 77.77 o 5 7 2 1149.61 996.49 76.13 o 6 7 2 21.04 59.63 51.27 o -5 8 2 62.80 108.29 61.17 o -4 8 2 7450.17 7259.30 328.90 o -3 8 2 1590.76 1525.18 83.61 o -2 8 2 6107.56 5843.48 166.50 o -1 8 2 9277.28 8821.71 276.24 o 0 8 2 1261.75 1466.27 101.95 o 1 8 2 12798.97 12860.30 363.60 o 2 8 2 701.02 826.98 83.78 o 3 8 2 5950.22 5680.93 184.95 o 4 8 2 4289.45 4104.18 137.69 o -2 9 2 112.71 179.40 75.63 o -1 9 2 162.46 314.51 76.35 o 0 9 2 835.60 799.07 92.89 o 1 9 2 23.39 238.76 75.77 o 2 9 2 76.05 63.49 66.59 o -10 1 3 1317.02 1406.67 106.62 o -9 1 3 2150.34 2090.29 118.68 o -8 1 3 5808.80 6405.57 171.44 o -7 1 3 60.54 107.74 35.77 o -6 1 3 21677.66 21351.95 429.38 o -5 1 3 7722.01 8042.23 179.76 o -4 1 3 22500.14 21562.55 355.03 o -3 1 3 14841.73 15056.40 220.06 o -2 1 3 5930.14 5939.74 174.53 o -1 1 3 62513.08 62147.49 970.61 o 0 1 3 8388.11 9930.55 201.24 o 1 1 3 32703.68 32987.73 605.46 o 2 1 3 28905.27 31459.57 496.01 o 3 1 3 1153.39 1316.34 66.78 o 4 1 3 28937.11 29113.94 417.99 o 5 1 3 1859.84 1838.42 44.71 o 6 1 3 16992.95 16408.13 505.57 o 7 1 3 4937.54 4834.56 173.70 o 8 1 3 1397.48 1459.76 94.29 o 9 1 3 4562.02 5010.85 235.60 o -10 2 3 464.29 459.72 76.84 o -9 2 3 1770.93 1892.99 116.96 o -8 2 3 891.34 951.54 116.74 o -7 2 3 7379.62 7021.74 213.11 o -6 2 3 129.37 139.60 33.60 o -5 2 3 4519.05 4171.62 91.09 o -4 2 3 4999.01 4540.13 80.79 o -3 2 3 10162.39 10265.65 164.58 o -2 2 3 50225.95 50604.54 709.16 o -1 2 3 1931.15 2493.85 216.84 o 0 2 3 778.48 974.06 32.92 o 1 2 3 3978.55 4821.99 106.06 o 2 2 3 13706.64 14398.59 293.94 o 3 2 3 36311.21 36292.73 576.66 o 4 2 3 9.41 59.66 18.23 o 5 2 3 6548.86 6581.18 150.86 o 6 2 3 1856.93 1923.08 107.82 o 7 2 3 3283.04 3371.48 143.57 o 8 2 3 4431.82 4347.88 176.89 o 9 2 3 189.94 294.52 65.33 o -9 3 3 444.19 307.89 70.02 o -8 3 3 3579.73 3301.84 150.85 o -7 3 3 182.80 312.70 55.07 o -6 3 3 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