#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235863.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_2235863_Fobs loop_ _publ_author_name 'Ge, Guo-Ping' 'Li, Chun-Yan' _publ_section_title ; (Acetylacetonato-\k^2^O,O')bis{5-fluoro-2-[3-(4-fluorophenyl)pyrazin-2-yl]phenyl-\k^2^N^1^,C^1^}iridium(III) ; _journal_coeditor_code HY2570 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1079 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.577 _cell_angle_gamma 90.000 _cell_length_a 21.0298 _cell_length_b 10.0102 _cell_length_c 16.1183 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file hy2570Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.99 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 179229.91 190218.25 29121.61 o 6 0 0 121600.70 134705.31 15659.10 o 8 0 0 38815.09 38845.55 1687.78 o 10 0 0 43322.63 43920.73 2182.69 o 12 0 0 45296.27 44713.18 3040.42 o 14 0 0 23032.78 22305.45 956.79 o 16 0 0 2996.33 2801.93 74.00 o 18 0 0 3603.93 3580.48 94.75 o 20 0 0 9930.89 10714.54 487.80 o 22 0 0 7323.11 7338.83 333.00 o 24 0 0 5750.47 6194.80 737.27 o 26 0 0 3049.68 3303.42 313.56 o 3 1 0 13475.94 15166.98 615.87 o 5 1 0 35559.11 37168.41 1385.87 o 7 1 0 25627.75 27574.17 762.39 o 9 1 0 34596.40 36967.82 1251.73 o 11 1 0 44783.85 50203.47 2213.56 o 13 1 0 22173.84 24226.58 632.11 o 15 1 0 11757.31 12034.81 287.63 o 17 1 0 1759.00 1819.92 40.75 o 19 1 0 6826.91 6612.50 136.27 o 21 1 0 5106.61 5145.92 104.55 o 23 1 0 4419.47 4128.84 360.43 o 25 1 0 3389.13 3682.52 232.07 o 0 2 0 2391.81 2129.44 54.37 o 2 2 0 21900.78 18257.94 1805.87 o 4 2 0 18953.22 19655.20 878.74 o 6 2 0 236.27 258.08 15.82 o 8 2 0 4611.92 5108.18 158.10 o 10 2 0 16925.69 18733.90 591.41 o 12 2 0 5964.77 6351.37 138.71 o 14 2 0 2239.43 2175.21 67.42 o 16 2 0 2210.36 2296.88 39.91 o 18 2 0 644.57 666.36 37.39 o 20 2 0 1083.87 1106.81 37.18 o 22 2 0 203.51 187.66 25.47 o 24 2 0 637.40 670.00 98.79 o 1 3 0 24538.96 18950.24 1049.94 o 3 3 0 6057.89 5404.54 325.68 o 5 3 0 4912.66 4658.03 343.62 o 7 3 0 2664.01 2448.81 62.99 o 9 3 0 2842.15 2665.99 84.84 o 11 3 0 3132.78 3159.61 101.05 o 13 3 0 2774.91 2976.87 62.83 o 15 3 0 3174.29 3255.13 80.18 o 17 3 0 3045.77 3101.05 69.38 o 19 3 0 590.25 611.87 25.47 o 21 3 0 1898.69 1824.16 88.37 o 23 3 0 1353.11 1295.80 85.55 o 25 3 0 630.27 618.35 85.85 o 0 4 0 27863.28 22193.40 1038.20 o 2 4 0 22822.29 18195.88 597.19 o 4 4 0 50390.26 46255.55 2555.43 o 6 4 0 17334.19 16985.98 865.34 o 8 4 0 13088.21 12070.92 548.13 o 10 4 0 58857.83 59965.04 3178.62 o 12 4 0 16377.42 17379.17 723.57 o 14 4 0 13328.02 13358.75 592.50 o 16 4 0 19523.22 19873.21 577.76 o 18 4 0 4639.39 4713.10 112.25 o 20 4 0 3349.22 3357.47 123.02 o 22 4 0 4661.57 4493.15 241.97 o 24 4 0 3523.10 3196.22 347.50 o 1 5 0 34722.89 28279.52 1136.83 o 3 5 0 44942.94 39155.84 1911.44 o 5 5 0 41036.16 39011.38 1715.69 o 7 5 0 16364.37 14784.99 709.17 o 9 5 0 33031.08 32558.09 1350.62 o 11 5 0 29308.47 29644.88 1264.63 o 13 5 0 17233.69 17666.68 693.88 o 15 5 0 19568.13 20698.70 757.90 o 17 5 0 9997.31 10701.80 283.50 o 19 5 0 7780.29 7692.27 240.28 o 21 5 0 3361.91 3397.16 262.13 o 23 5 0 5434.44 5064.01 740.88 o 0 6 0 39432.18 34072.04 2297.02 o 2 6 0 23134.72 21654.52 870.06 o 4 6 0 27649.18 27029.92 1151.60 o 6 6 0 19885.57 19751.19 642.53 o 8 6 0 14821.33 14719.52 426.49 o 10 6 0 9039.22 8716.60 254.76 o 12 6 0 11206.03 11354.17 428.40 o 14 6 0 8316.70 8369.90 415.23 o 16 6 0 4553.23 4888.18 201.39 o 18 6 0 3973.47 4023.12 184.53 o 20 6 0 2813.09 2840.51 167.81 o 22 6 0 1283.96 1527.20 292.00 o 1 7 0 3482.03 3102.05 119.03 o 3 7 0 1336.91 1212.57 61.75 o 5 7 0 3671.61 3511.23 113.21 o 7 7 0 60.89 80.88 28.25 o 9 7 0 1103.96 1136.93 50.67 o 11 7 0 337.10 339.14 28.88 o 13 7 0 42.78 67.81 28.70 o 15 7 0 854.27 882.64 54.09 o 17 7 0 168.54 126.40 38.31 o 19 7 0 152.54 96.38 37.61 o 21 7 0 249.24 121.93 69.68 o 0 8 0 3774.33 3878.07 424.29 o 2 8 0 3707.60 3661.71 162.62 o 4 8 0 320.80 341.76 45.49 o 6 8 0 7075.47 7025.30 218.58 o 8 8 0 823.48 915.28 51.87 o 10 8 0 997.25 1112.60 64.46 o 12 8 0 3683.99 3905.74 125.02 o 14 8 0 813.30 824.72 50.56 o 16 8 0 174.40 264.92 45.68 o 18 8 0 928.32 873.52 72.50 o 20 8 0 368.84 234.88 49.07 o 1 9 0 11025.80 11736.67 490.12 o 3 9 0 4940.14 5106.67 259.60 o 5 9 0 7281.70 7273.32 258.27 o 7 9 0 4632.07 4680.61 180.39 o 9 9 0 6506.68 6969.45 252.74 o 11 9 0 7923.88 8257.40 299.10 o 13 9 0 9158.33 9927.61 393.25 o 15 9 0 3657.36 3990.19 230.19 o 17 9 0 3981.29 4117.71 191.40 o 0 10 0 10793.22 11921.57 889.34 o 2 10 0 8563.12 9311.44 474.72 o 4 10 0 5185.77 5530.62 214.40 o 6 10 0 3420.87 3689.85 175.55 o 8 10 0 5985.01 6748.03 371.30 o 10 10 0 9035.28 10217.45 560.73 o 12 10 0 7667.85 8270.44 395.77 o 14 10 0 5973.31 5954.66 408.51 o 16 10 0 3531.81 3796.25 206.40 o 1 11 0 8854.94 9529.79 493.80 o 3 11 0 2425.10 2465.07 134.25 o 5 11 0 2619.78 2711.35 177.96 o 7 11 0 1832.68 1998.63 118.06 o 9 11 0 3652.10 4041.53 289.05 o 11 11 0 4333.39 4796.22 265.79 o 13 11 0 2540.84 2815.33 164.15 o 0 12 0 1103.09 1162.24 166.66 o 2 12 0 69.17 113.98 56.93 o 4 12 0 12.42 -18.68 50.00 o 6 12 0 93.92 114.65 44.90 o 8 12 0 224.96 289.33 49.77 o 10 12 0 504.82 516.96 128.80 o -25 1 1 1265.52 1390.54 109.85 o -23 1 1 3192.34 3344.72 148.86 o -21 1 1 3214.70 3315.96 83.20 o -19 1 1 138.30 162.25 16.06 o -17 1 1 7894.51 8261.97 207.90 o -15 1 1 9699.32 9902.66 251.90 o -13 1 1 1328.74 1183.49 26.15 o -11 1 1 4184.02 4140.80 71.76 o -9 1 1 22907.51 23910.99 692.03 o -7 1 1 869.09 748.91 27.92 o -5 1 1 60543.66 68676.02 3578.72 o -3 1 1 67660.31 73732.34 3558.68 o 3 1 1 3963.00 3361.03 373.19 o 5 1 1 91497.32 89131.45 7245.54 o 7 1 1 24328.79 25907.01 861.33 o 9 1 1 45380.39 50764.62 1990.44 o 11 1 1 10690.71 11511.98 235.70 o 13 1 1 13737.16 14182.76 252.29 o 15 1 1 6734.19 6902.46 129.60 o 17 1 1 6237.51 5917.95 225.37 o 19 1 1 7602.27 7511.34 246.25 o 21 1 1 2333.41 2204.08 78.75 o 23 1 1 1771.70 1639.57 143.92 o 25 1 1 1128.94 1123.67 110.11 o -26 2 1 4108.13 4329.71 287.04 o -24 2 1 4934.60 5003.70 213.25 o -22 2 1 9266.05 9583.39 293.50 o -20 2 1 7379.41 7247.21 207.73 o -18 2 1 10609.02 10852.35 239.40 o -16 2 1 28744.73 30222.03 1072.35 o -14 2 1 24817.83 25287.49 848.81 o -12 2 1 25277.73 26855.14 801.87 o -10 2 1 34246.65 34709.21 1133.71 o -8 2 1 14389.07 14132.92 491.21 o -6 2 1 71168.40 74549.55 3981.68 o -4 2 1 22795.65 23471.23 961.20 o -2 2 1 74464.11 70381.79 5961.45 o 0 2 1 23719.23 19710.28 1758.50 o 2 2 1 4079.32 3346.11 94.97 o 4 2 1 25702.73 23464.99 1831.24 o 6 2 1 42537.80 41429.83 2936.94 o 8 2 1 58519.43 59139.96 3563.65 o 10 2 1 50830.79 53828.27 2395.58 o 12 2 1 22319.56 22589.03 556.50 o 14 2 1 35369.62 36079.25 1359.89 o 16 2 1 15790.85 15756.68 351.96 o 18 2 1 17510.53 17049.46 426.97 o 20 2 1 16203.52 15449.95 360.61 o 22 2 1 6197.44 5849.80 383.26 o 24 2 1 5249.98 5260.04 391.85 o -25 3 1 4917.45 5039.46 435.37 o -23 3 1 4189.22 4351.57 280.05 o -21 3 1 9960.60 9927.58 382.72 o -19 3 1 16711.18 17506.64 530.14 o -17 3 1 14169.58 14940.01 439.74 o -15 3 1 26986.44 28407.50 940.43 o -13 3 1 34568.06 36438.75 1326.48 o -11 3 1 37626.77 39907.48 1682.42 o -9 3 1 16825.30 17667.06 655.44 o -7 3 1 21587.60 21191.12 772.28 o -5 3 1 51452.56 51141.36 2482.23 o -3 3 1 24797.45 20744.31 1720.23 o -1 3 1 40643.09 31724.89 2575.34 o 1 3 1 82402.05 59589.15 3522.70 o 3 3 1 28690.97 21976.02 1507.02 o 5 3 1 50896.31 44126.26 2586.94 o 7 3 1 57630.58 54530.50 3021.38 o 9 3 1 52294.94 53011.45 2416.95 o 11 3 1 29733.08 31278.15 1265.02 o 13 3 1 30008.98 30464.77 1023.42 o 15 3 1 17060.81 17229.85 405.15 o 17 3 1 11896.80 11790.42 259.46 o 19 3 1 13502.03 13431.46 310.54 o 21 3 1 8418.86 8039.37 406.92 o 23 3 1 6146.46 6406.91 437.99 o 25 3 1 2992.35 3179.50 225.37 o -24 4 1 2261.16 2102.68 187.72 o -22 4 1 2523.63 2381.35 141.57 o -20 4 1 5861.33 5791.39 244.74 o -18 4 1 8206.78 8371.04 226.37 o -16 4 1 3533.49 3624.34 97.66 o -14 4 1 10071.12 10805.12 316.51 o -12 4 1 8536.66 9391.25 330.67 o -10 4 1 18527.83 19809.35 648.89 o -8 4 1 1072.69 866.57 34.96 o -6 4 1 13409.10 12549.45 645.22 o -4 4 1 7484.69 6834.01 506.84 o -2 4 1 8989.58 7587.71 396.14 o 0 4 1 3183.17 2529.69 113.99 o 2 4 1 30843.51 24870.63 888.88 o 4 4 1 2322.58 2096.47 112.32 o 6 4 1 12117.77 11241.07 447.00 o 8 4 1 7681.17 7496.44 294.19 o 10 4 1 18460.80 18927.89 635.11 o 12 4 1 8025.75 8117.05 305.68 o 14 4 1 6498.36 6715.47 178.43 o 16 4 1 1821.57 1762.36 41.99 o 18 4 1 3328.69 3414.71 63.17 o 20 4 1 2219.88 2016.74 135.78 o 22 4 1 1778.18 1756.85 97.83 o 24 4 1 1862.98 1863.75 219.43 o -23 5 1 277.94 274.75 43.60 o -21 5 1 94.16 81.32 23.97 o -19 5 1 90.82 87.88 30.76 o -17 5 1 510.94 547.12 31.93 o -15 5 1 0.43 -14.93 21.03 o -13 5 1 39.63 89.65 20.31 o -11 5 1 262.72 372.40 32.64 o -9 5 1 1.07 20.98 15.60 o -7 5 1 550.77 679.23 31.27 o -5 5 1 1144.10 1171.99 36.78 o -3 5 1 518.39 559.84 59.14 o -1 5 1 25.54 66.26 21.40 o 1 5 1 461.55 532.91 62.31 o 3 5 1 2770.04 2753.53 67.59 o 5 5 1 14.88 77.57 17.33 o 7 5 1 2681.01 2718.96 94.93 o 9 5 1 473.65 508.88 26.54 o 11 5 1 237.35 231.94 18.13 o 13 5 1 13.61 6.59 20.24 o 15 5 1 494.96 481.50 26.67 o 17 5 1 12.14 53.92 22.59 o 19 5 1 80.89 90.58 15.60 o 21 5 1 37.16 62.21 27.28 o 23 5 1 3.21 -41.72 41.72 o -22 6 1 1323.51 1078.44 277.99 o -20 6 1 2233.41 2352.30 69.83 o -18 6 1 3627.63 3750.81 204.74 o -16 6 1 3521.12 3880.25 192.64 o -14 6 1 4110.57 4514.10 237.90 o -12 6 1 6995.01 6950.83 281.90 o -10 6 1 5673.58 5957.81 211.41 o -8 6 1 5049.62 4928.73 194.18 o -6 6 1 7909.93 7494.32 271.26 o -4 6 1 16105.52 15123.68 497.90 o -2 6 1 10237.83 9034.56 272.39 o 0 6 1 21914.74 19794.81 731.03 o 2 6 1 26240.93 23274.10 956.42 o 4 6 1 17168.25 16064.03 483.24 o 6 6 1 15996.50 16282.99 513.23 o 8 6 1 14324.67 14607.24 429.86 o 10 6 1 7793.43 8256.36 219.32 o 12 6 1 7887.00 7957.43 265.40 o 14 6 1 4836.97 4923.80 170.43 o 16 6 1 2128.34 2063.27 97.92 o 18 6 1 2933.90 3147.62 150.57 o 20 6 1 3056.24 2950.29 222.91 o 22 6 1 1126.65 1129.63 283.78 o -21 7 1 3191.53 3090.55 113.37 o -19 7 1 4067.76 4200.63 189.02 o -17 7 1 4670.41 5016.14 219.98 o -15 7 1 7914.18 8584.81 308.34 o -13 7 1 5053.47 5185.48 229.09 o -11 7 1 14833.23 15510.58 515.27 o -9 7 1 19130.00 19532.97 726.85 o -7 7 1 13227.02 13193.30 449.73 o -5 7 1 28789.80 26487.99 1306.92 o -3 7 1 39260.69 38236.07 2185.23 o -1 7 1 29558.39 28130.19 1374.74 o 1 7 1 35421.32 33444.71 1789.33 o 3 7 1 41688.59 39520.63 2316.31 o 5 7 1 22242.14 21608.85 822.62 o 7 7 1 27268.87 27479.22 1140.79 o 9 7 1 17408.32 17825.14 632.75 o 11 7 1 23312.89 23888.18 972.09 o 13 7 1 11146.75 11560.69 357.85 o 15 7 1 4635.61 4615.26 191.90 o 17 7 1 4915.60 4865.35 183.47 o 19 7 1 4825.30 4939.11 252.16 o 21 7 1 1976.53 1904.35 290.75 o -20 8 1 3442.15 3639.32 240.62 o -18 8 1 4234.01 4332.72 203.40 o -16 8 1 6265.55 6377.18 250.13 o -14 8 1 10558.87 11053.97 375.76 o -12 8 1 7791.09 8174.79 278.20 o -10 8 1 13038.56 13840.14 485.14 o -8 8 1 15870.14 16790.02 668.42 o -6 8 1 11907.46 12097.49 406.47 o -4 8 1 23874.58 23661.79 1142.39 o -2 8 1 19598.01 19139.85 830.14 o 0 8 1 22067.76 20890.19 933.78 o 2 8 1 14862.51 14394.68 621.16 o 4 8 1 16064.61 15162.68 530.50 o 6 8 1 15689.04 15206.73 578.49 o 8 8 1 9689.23 9623.59 349.34 o 10 8 1 15822.67 16689.95 610.92 o 12 8 1 8991.06 9663.34 312.34 o 14 8 1 6038.70 6328.27 206.61 o 16 8 1 4710.03 5018.33 302.94 o 18 8 1 5376.30 5808.24 248.88 o 20 8 1 2669.10 2762.61 205.11 o -19 9 1 905.36 936.35 97.75 o -17 9 1 1732.02 1897.65 107.56 o -15 9 1 2444.03 2683.14 110.75 o -13 9 1 5126.96 5407.94 203.02 o -11 9 1 2903.26 3122.82 128.68 o -9 9 1 2921.51 3139.47 133.95 o -7 9 1 9183.71 9446.80 358.99 o -5 9 1 4116.62 4382.35 176.32 o -3 9 1 3665.48 3773.89 217.34 o -1 9 1 7555.08 7688.05 390.67 o 1 9 1 861.16 876.70 60.81 o 3 9 1 922.32 902.86 63.14 o 5 9 1 4051.71 4206.81 194.08 o 7 9 1 1704.15 1950.98 100.92 o 9 9 1 5921.49 6470.17 302.63 o 11 9 1 2187.38 2342.21 91.43 o 13 9 1 2460.61 2644.74 101.03 o 15 9 1 2967.06 3061.59 138.13 o 17 9 1 1398.13 1615.37 101.79 o -16 10 1 0.58 47.05 33.77 o -14 10 1 56.77 79.11 34.19 o -12 10 1 184.83 243.68 40.57 o -10 10 1 468.93 532.05 58.98 o -8 10 1 699.71 808.53 83.13 o -6 10 1 17.53 5.95 35.27 o -4 10 1 695.91 712.72 71.91 o -2 10 1 171.10 160.82 46.73 o 0 10 1 49.08 2.63 43.80 o 2 10 1 30.73 85.40 41.94 o 4 10 1 182.91 158.85 42.74 o 6 10 1 300.86 337.23 44.23 o 8 10 1 138.26 143.10 41.14 o 10 10 1 1.74 102.03 40.94 o 12 10 1 66.76 32.95 37.71 o 14 10 1 3.67 -27.97 30.60 o 16 10 1 46.60 85.66 34.21 o -13 11 1 2420.80 2926.60 213.42 o -11 11 1 2397.45 2751.47 187.53 o -9 11 1 2995.77 3335.65 197.97 o -7 11 1 3571.90 3919.41 289.38 o -5 11 1 4190.75 4750.00 230.62 o -3 11 1 3971.86 4412.06 267.90 o -1 11 1 2752.59 3349.00 199.46 o 1 11 1 3163.71 3678.49 187.12 o 3 11 1 1585.96 1989.26 128.62 o 5 11 1 1105.05 1347.32 128.38 o 7 11 1 1818.45 2280.41 158.66 o 9 11 1 1332.68 1565.65 125.87 o 11 11 1 1247.75 1345.03 76.90 o 13 11 1 837.63 910.89 61.28 o -10 12 1 4046.63 4686.77 222.66 o -8 12 1 4468.03 4731.25 429.78 o -6 12 1 6062.63 6513.71 415.48 o -4 12 1 8152.01 9003.80 529.45 o -2 12 1 5580.05 5904.54 334.53 o 0 12 1 6683.89 7838.84 423.85 o 2 12 1 3899.11 4485.35 231.54 o 4 12 1 2842.07 3399.21 167.18 o 6 12 1 4627.11 5187.46 349.60 o 8 12 1 4183.35 4656.95 403.87 o -26 0 2 4299.90 4434.10 366.59 o -24 0 2 4994.04 4890.74 298.03 o -22 0 2 9566.96 9564.89 376.93 o -20 0 2 5464.18 5324.06 185.74 o -18 0 2 12471.02 12262.24 458.75 o -16 0 2 25383.50 24702.72 1225.45 o -14 0 2 20179.85 20774.29 881.26 o -12 0 2 54610.46 54999.57 3480.44 o -10 0 2 20684.99 21399.07 670.18 o -8 0 2 127943.49 136720.75 16803.44 o -6 0 2 7451.08 9271.67 364.26 o -4 0 2 147193.44 162525.42 27232.56 o 2 0 2 218076.80 229682.67 50499.02 o 4 0 2 125686.83 123299.15 12527.00 o 6 0 2 59244.51 56250.39 7597.06 o 8 0 2 152236.14 135991.06 22489.75 o 10 0 2 57701.29 57678.80 4335.93 o 12 0 2 27588.71 25053.76 1209.64 o 14 0 2 44067.65 40763.89 3707.61 o 16 0 2 15563.51 15203.52 1512.04 o 18 0 2 9170.90 9636.90 258.05 o 20 0 2 8482.27 8633.08 482.58 o 22 0 2 7638.71 8118.10 665.58 o 24 0 2 4070.40 3904.31 363.10 o -25 1 2 2187.05 2233.45 130.25 o -23 1 2 5536.71 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100.16 o -9 3 20 444.23 428.51 94.81 o -7 3 20 1216.65 1060.28 133.08 o -5 3 20 1007.02 1018.20 92.90 o -3 3 20 322.31 419.85 71.42 o