#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205493.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_2205493_Fobs loop_ _publ_author_name 'Wang, Yuanmin' 'Teng, Feng' 'Tang, Aiwei' 'Wang, Yongsheng' 'Xu, Xurong' _publ_section_title ; Chlorobis[2-(2-pyridyl)phenyl-\k^2^N,C^1^](triphenylphosphine-\kP)iridium(III) dichloromethane sesquisolvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m778 _journal_page_last m780 _journal_volume 61 _journal_year 2005 _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 99.698 _cell_angle_gamma 90.000 _cell_length_a 10.1281 _cell_length_b 15.0379 _cell_length_c 24.5858 _exptl_crystal_F_000 1828.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file hb6165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.25 _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 66088.75 65691.41 832.08 o 3 0 0 4689.73 4833.07 141.11 o 4 0 0 45103.72 44363.73 593.20 o 5 0 0 348.96 290.55 127.84 o 6 0 0 14808.70 14653.25 331.68 o 7 0 0 2693.14 2586.72 186.43 o 8 0 0 32592.62 32845.34 336.01 o 9 0 0 323.66 325.33 453.13 o 10 0 0 16203.02 16577.78 682.89 o 11 0 0 250.66 267.21 487.94 o 1 1 0 77643.85 73758.59 4241.79 o 2 1 0 20479.58 21129.58 524.20 o 3 1 0 48420.60 51279.51 366.15 o 4 1 0 8838.15 9791.16 187.32 o 5 1 0 29536.35 32353.13 1075.39 o 6 1 0 275.85 249.82 213.62 o 7 1 0 17551.16 18401.77 339.29 o 8 1 0 64.30 57.79 158.80 o 9 1 0 6667.56 7783.54 502.54 o 10 1 0 58.97 326.37 254.23 o 11 1 0 2353.32 2536.80 674.93 o 0 2 0 465.21 512.49 69.89 o 1 2 0 36.31 235.59 92.94 o 2 2 0 20884.23 22414.10 197.04 o 3 2 0 654.81 1001.35 226.86 o 4 2 0 190.52 366.73 89.26 o 5 2 0 1269.32 1720.36 126.81 o 6 2 0 120.97 -33.46 182.25 o 7 2 0 44.05 179.22 226.51 o 8 2 0 43.15 -164.66 164.66 o 9 2 0 166.57 -38.64 200.13 o 10 2 0 234.37 185.88 336.91 o 11 2 0 63.41 350.59 298.61 o 1 3 0 10806.50 10188.81 470.15 o 2 3 0 626.45 739.71 69.82 o 3 3 0 25444.14 25007.79 2144.47 o 4 3 0 4287.09 5048.97 245.80 o 5 3 0 32949.57 37420.74 1357.67 o 6 3 0 102.37 -78.32 127.12 o 7 3 0 13130.61 13346.89 542.16 o 8 3 0 602.33 485.56 325.43 o 9 3 0 6916.02 7353.11 244.25 o 10 3 0 6.47 97.57 323.64 o 0 4 0 24952.06 22692.18 635.18 o 1 4 0 70612.20 73231.27 3205.38 o 2 4 0 10869.47 10986.04 625.53 o 3 4 0 845.78 834.83 69.57 o 4 4 0 31213.53 33545.23 2490.45 o 5 4 0 2.79 118.04 147.83 o 6 4 0 14193.46 15761.35 951.39 o 7 4 0 2269.60 2495.19 167.51 o 8 4 0 7924.47 8545.01 579.44 o 9 4 0 94.18 -183.86 231.48 o 10 4 0 5952.57 5700.02 297.64 o 11 4 0 44.17 -124.79 315.31 o 1 5 0 67.25 653.67 139.41 o 2 5 0 597.79 684.00 66.54 o 3 5 0 233.05 393.60 156.31 o 4 5 0 1459.89 1440.01 92.27 o 5 5 0 2645.02 2416.50 180.78 o 6 5 0 644.94 795.65 186.92 o 7 5 0 393.32 406.71 157.82 o 8 5 0 170.61 217.01 200.97 o 9 5 0 1262.83 1453.53 223.33 o 10 5 0 332.83 272.15 253.28 o 11 5 0 138.53 -92.93 476.42 o 0 6 0 6179.18 6055.80 258.69 o 1 6 0 1083.60 1129.19 57.61 o 2 6 0 22392.21 23636.53 1310.14 o 3 6 0 101.07 320.04 104.89 o 4 6 0 17422.80 18654.04 267.74 o 5 6 0 133.93 72.29 133.60 o 6 6 0 19947.43 21568.71 1128.26 o 7 6 0 326.89 581.26 156.10 o 8 6 0 4692.16 4593.16 248.18 o 9 6 0 99.53 46.47 225.47 o 10 6 0 4752.51 4721.45 307.11 o 11 6 0 10.05 12.94 287.12 o 1 7 0 52938.11 51691.35 249.26 o 2 7 0 0.83 297.59 109.02 o 3 7 0 55389.65 58925.75 477.85 o 4 7 0 147.57 144.77 141.91 o 5 7 0 28860.64 30023.52 1068.90 o 6 7 0 692.81 530.43 140.60 o 7 7 0 33215.51 35837.56 316.56 o 8 7 0 947.37 906.78 192.82 o 9 7 0 9259.33 9475.35 326.86 o 10 7 0 32.77 -7.00 250.36 o 0 8 0 80284.48 81014.64 1036.49 o 1 8 0 1426.78 1487.82 143.86 o 2 8 0 25766.02 26770.67 734.13 o 3 8 0 258.06 383.82 91.14 o 4 8 0 14437.01 14691.84 189.72 o 5 8 0 2.28 10.03 171.90 o 6 8 0 11953.06 12225.86 529.10 o 7 8 0 36.01 9.14 189.76 o 8 8 0 7526.87 8037.73 590.44 o 9 8 0 521.09 649.91 209.17 o 10 8 0 3517.59 3421.13 488.29 o 1 9 0 1889.92 1924.85 211.23 o 2 9 0 0.45 -83.63 83.63 o 3 9 0 173.14 -100.49 100.49 o 4 9 0 2.00 39.34 117.85 o 5 9 0 14.68 -67.79 135.39 o 6 9 0 820.09 565.05 162.85 o 7 9 0 30.91 -14.47 233.98 o 8 9 0 214.32 185.88 187.04 o 9 9 0 43.46 0.30 354.28 o 10 9 0 339.97 805.11 214.49 o 0 10 0 13613.22 13449.49 507.75 o 1 10 0 4517.64 4877.61 139.67 o 2 10 0 18609.88 18774.52 896.02 o 3 10 0 113.05 189.19 167.28 o 4 10 0 15165.50 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