#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228651.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_2228651_Fobs loop_ _publ_author_name 'Choate, Michelle M.' 'Peters, R. Gregory' 'Baughman, Russell G.' _publ_section_title ; Chlorido(\h^4^-1,5-cyclooctadiene)[(pentafluoroethyl)diphenylphosphane]iridium(I) ; _journal_coeditor_code BQ2260 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m72 _journal_volume 67 _journal_year 2011 _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 94.579 _cell_angle_gamma 90.000 _cell_length_a 10.5498 _cell_length_b 14.9824 _cell_length_c 13.9885 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file bq2260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Rgp017 in P2(1)/n BEST LATTS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.87 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 18270.30 14446.30 644.28 o 4 0 0 10894.77 9367.70 391.62 o 6 0 0 31212.02 26499.94 1025.19 o 8 0 0 2961.89 3042.88 231.53 o 10 0 0 14408.27 14460.14 470.16 o 12 0 0 2175.55 2244.29 327.24 o 1 1 0 4627.57 4985.67 103.73 o 2 1 0 90819.30 89394.80 1890.85 o 3 1 0 1890.92 2005.32 183.21 o 4 1 0 12460.07 12224.53 1087.28 o 5 1 0 8771.26 8754.30 1024.21 o 6 1 0 24558.26 22443.70 2400.61 o 7 1 0 2921.98 2891.10 352.44 o 8 1 0 19295.59 17934.46 531.19 o 9 1 0 2401.20 2429.75 145.01 o 10 1 0 1108.86 1132.11 147.79 o 11 1 0 859.32 746.63 217.72 o 12 1 0 4730.65 5203.00 233.93 o 13 1 0 78.26 520.92 263.59 o 0 2 0 69389.80 74678.36 588.02 o 1 2 0 11687.88 12465.90 524.39 o 2 2 0 6338.79 6692.47 215.77 o 3 2 0 40221.64 40346.63 747.00 o 4 2 0 1679.58 1837.85 115.61 o 5 2 0 1192.02 1466.12 100.09 o 6 2 0 7266.76 7991.77 324.33 o 7 2 0 16049.43 15799.96 632.36 o 8 2 0 3861.68 4247.68 191.73 o 9 2 0 3018.40 3238.59 190.68 o 10 2 0 5171.34 5956.76 215.14 o 11 2 0 3366.45 3426.15 276.29 o 12 2 0 778.93 626.33 272.85 o 13 2 0 3422.73 3903.02 321.05 o 1 3 0 15110.66 16713.21 491.37 o 2 3 0 4503.19 4690.02 185.24 o 3 3 0 10850.15 10891.32 425.93 o 4 3 0 18782.28 19346.78 573.82 o 5 3 0 77660.34 76122.17 1067.20 o 6 3 0 424.95 344.92 103.02 o 7 3 0 6611.49 6549.71 258.19 o 8 3 0 28.32 142.82 146.44 o 9 3 0 11796.68 11662.51 413.54 o 10 3 0 226.13 624.29 156.98 o 11 3 0 3826.07 3862.84 273.02 o 12 3 0 151.53 424.52 264.26 o 13 3 0 367.29 428.49 303.76 o 0 4 0 8529.77 9484.76 355.10 o 1 4 0 14782.12 16384.44 1092.34 o 2 4 0 11849.79 11958.11 409.79 o 3 4 0 77484.65 77649.11 993.38 o 4 4 0 4965.02 6103.52 233.51 o 5 4 0 5.60 -38.50 79.97 o 6 4 0 117.06 109.26 97.74 o 7 4 0 16934.00 16688.83 490.81 o 8 4 0 36.63 115.18 133.61 o 9 4 0 3135.13 3746.11 162.36 o 10 4 0 805.05 955.81 148.44 o 11 4 0 3640.53 3365.05 255.89 o 12 4 0 6.17 94.45 252.40 o 13 4 0 3929.96 4221.47 326.68 o 1 5 0 22017.33 23755.24 756.31 o 2 5 0 27429.97 27332.67 604.77 o 3 5 0 4509.65 4296.09 169.18 o 4 5 0 5847.21 6272.58 226.95 o 5 5 0 18480.78 18238.69 513.15 o 6 5 0 1213.56 1316.49 101.07 o 7 5 0 3128.86 2858.96 132.08 o 8 5 0 10885.13 11505.75 368.62 o 9 5 0 4566.30 4644.70 179.21 o 10 5 0 19.47 56.60 132.29 o 11 5 0 629.12 952.80 214.26 o 12 5 0 1822.24 2370.18 257.43 o 13 5 0 290.76 -279.40 286.97 o 0 6 0 12767.77 12504.43 451.18 o 1 6 0 1750.86 2011.77 56.20 o 2 6 0 10510.39 10618.31 432.56 o 3 6 0 4933.99 6387.31 241.39 o 4 6 0 37728.15 36171.27 680.25 o 5 6 0 117.34 30.93 87.21 o 6 6 0 17573.07 17084.03 451.93 o 7 6 0 952.96 1001.32 115.54 o 8 6 0 843.21 831.43 127.05 o 9 6 0 539.38 530.21 128.69 o 10 6 0 9890.11 10093.16 247.33 o 11 6 0 303.24 292.24 209.96 o 12 6 0 287.38 -238.59 238.59 o 13 6 0 286.14 303.10 276.11 o 1 7 0 1535.40 1731.93 146.21 o 2 7 0 40738.11 41509.54 716.07 o 3 7 0 7.65 -25.34 72.73 o 4 7 0 7811.30 7652.87 380.14 o 5 7 0 441.55 879.42 96.43 o 6 7 0 5055.35 4712.71 191.80 o 7 7 0 997.47 835.09 119.82 o 8 7 0 16904.97 17220.49 347.95 o 9 7 0 81.09 61.87 119.46 o 10 7 0 291.68 279.40 185.28 o 11 7 0 1544.69 1713.37 217.92 o 12 7 0 3297.77 3473.24 259.47 o 0 8 0 10143.36 10233.19 414.31 o 1 8 0 5664.51 5633.63 245.87 o 2 8 0 2855.08 2912.46 133.42 o 3 8 0 5992.07 6587.07 233.47 o 4 8 0 11619.78 11779.67 393.40 o 5 8 0 17.50 124.39 95.10 o 6 8 0 4073.65 4002.77 160.11 o 7 8 0 6845.55 7101.63 291.08 o 8 8 0 1719.59 1869.92 126.75 o 9 8 0 1519.32 1670.29 124.43 o 10 8 0 4455.10 3841.21 215.41 o 11 8 0 120.14 534.10 204.36 o 12 8 0 168.30 701.29 231.02 o 1 9 0 25354.15 26597.38 1003.54 o 2 9 0 4065.86 4392.27 186.84 o 3 9 0 251.62 203.39 88.53 o 4 9 0 76.16 260.96 94.12 o 5 9 0 9128.51 8292.83 341.80 o 6 9 0 514.83 480.52 112.23 o 7 9 0 123.74 227.73 113.86 o 8 9 0 1057.95 1117.16 120.14 o 9 9 0 4176.45 4015.02 193.67 o 10 9 0 232.00 202.72 184.95 o 11 9 0 4812.28 4631.05 247.03 o 12 9 0 181.13 63.51 239.25 o 0 10 0 21.65 162.57 89.84 o 1 10 0 11190.47 11563.78 279.42 o 2 10 0 768.64 785.36 96.11 o 3 10 0 11833.40 11256.97 376.45 o 4 10 0 507.93 521.66 102.69 o 5 10 0 3.04 52.32 107.28 o 6 10 0 2157.37 1948.52 124.13 o 7 10 0 14385.72 13987.29 290.23 o 8 10 0 460.50 589.44 113.87 o 9 10 0 2957.54 2840.35 187.36 o 10 10 0 12.88 -193.50 193.50 o 11 10 0 1075.97 1413.67 220.53 o 1 11 0 10694.07 11144.25 267.79 o 2 11 0 6923.16 6713.45 322.80 o 3 11 0 346.69 374.85 104.33 o 4 11 0 3747.87 3953.78 156.79 o 5 11 0 8934.48 8662.39 285.61 o 6 11 0 493.78 468.33 112.56 o 8 11 0 1293.29 1139.25 172.81 o 9 11 0 1843.14 1495.88 191.92 o 10 11 0 100.17 399.84 193.83 o 11 11 0 2113.71 1803.05 242.62 o 0 12 0 12356.31 11927.39 349.32 o 1 12 0 1047.28 1237.63 79.24 o 2 12 0 89.89 9.54 107.94 o 3 12 0 1183.16 1280.50 115.54 o 4 12 0 11146.94 10698.51 290.38 o 5 12 0 51.25 -24.35 110.57 o 6 12 0 8159.75 7688.11 223.52 o 7 12 0 2348.71 2659.29 174.83 o 8 12 0 11.64 -89.84 167.83 o 9 12 0 35.17 278.40 182.64 o 10 12 0 2757.65 2450.24 230.47 o 1 13 0 380.04 454.77 78.19 o 2 13 0 12515.96 12726.12 300.71 o 3 13 0 253.65 387.02 107.94 o 4 13 0 4597.87 4340.21 217.09 o 5 13 0 106.98 183.96 113.53 o 6 13 0 3140.95 3222.19 181.11 o 7 13 0 188.78 217.20 173.43 o 8 13 0 3494.74 3318.71 204.17 o 9 13 0 46.19 -145.78 194.82 o 10 13 0 2.23 33.24 220.48 o 0 14 0 5216.01 4888.49 219.10 o 1 14 0 82.28 74.90 76.67 o 2 14 0 333.25 341.94 113.21 o 3 14 0 3114.37 2961.80 124.15 o 4 14 0 6638.73 6433.60 204.00 o 5 14 0 17.94 -83.91 159.27 o 6 14 0 4455.59 4329.34 196.64 o 7 14 0 1192.53 1264.61 190.91 o 8 14 0 72.95 142.82 194.16 o 9 14 0 986.94 722.78 222.17 o 1 15 0 4784.34 4974.53 135.22 o 2 15 0 2124.00 2262.13 115.56 o 3 15 0 75.70 33.24 156.64 o 4 15 0 551.13 664.81 165.87 o 5 15 0 4310.81 3886.83 196.96 o 6 15 0 488.11 225.44 179.69 o 7 15 0 465.62 438.37 192.86 o 8 15 0 566.39 683.89 215.24 o 0 16 0 154.23 13.82 163.56 o 1 16 0 1862.78 1874.44 123.72 o 2 16 0 102.85 186.92 164.87 o 3 16 0 6924.33 6605.30 211.24 o 4 16 0 72.29 151.38 170.79 o 5 16 0 77.67 46.73 179.35 o 6 16 0 3.95 -188.23 188.23 o 7 16 0 3142.40 3412.85 225.88 o 1 17 0 5063.11 4970.88 150.23 o 2 17 0 708.93 723.74 181.02 o 3 17 0 276.94 72.73 180.01 o 4 17 0 363.22 245.84 184.30 o 5 17 0 2646.61 2730.06 213.68 o 6 17 0 54.92 -207.98 207.98 o 0 18 0 3071.41 2472.15 215.34 o 1 18 0 519.23 562.45 197.47 o 2 18 0 160.77 -194.16 194.16 o 3 18 0 1767.48 1808.87 205.74 o 4 18 0 902.22 949.22 204.72 o 5 18 0 66.27 23.36 206.66 o 1 19 0 319.51 437.02 148.09 o 2 19 0 2476.87 2748.70 225.19 o -13 0 1 2996.14 3134.24 352.31 o -11 0 1 168.22 358.71 265.90 o -9 0 1 10570.65 10912.12 510.45 o -7 0 1 45164.50 41426.27 1079.53 o -5 0 1 1466.90 1476.54 148.51 o -3 0 1 9019.43 8376.90 362.01 o -1 0 1 1621.20 1642.91 73.27 o 1 0 1 97942.61 97986.22 2708.90 o 3 0 1 2981.16 2426.68 134.21 o 5 0 1 136.36 215.89 138.88 o 7 0 1 25839.71 21678.39 860.55 o 9 0 1 2558.37 2292.84 226.22 o 11 0 1 5065.70 5703.74 351.17 o 13 0 1 3116.75 3283.12 379.64 o -13 1 1 270.99 79.10 252.41 o -12 1 1 1620.97 1747.57 341.20 o -11 1 1 7753.57 7539.83 230.24 o -10 1 1 100.53 68.70 129.40 o -9 1 1 3554.53 3495.19 159.75 o -8 1 1 5677.85 5787.05 364.87 o -7 1 1 3008.54 2895.26 197.80 o -6 1 1 133.22 309.51 104.00 o -5 1 1 20697.15 18067.46 1618.87 o -4 1 1 9225.94 10141.17 1282.16 o -3 1 1 4435.59 4145.04 519.74 o -2 1 1 36579.91 34512.16 2444.86 o -1 1 1 115509.36 116299.82 1965.03 o 0 1 1 12.76 -18.86 18.86 o 1 1 1 43367.93 44816.06 697.22 o 2 1 1 41515.18 42502.73 607.15 o 3 1 1 1760.70 1689.59 114.98 o 4 1 1 2103.26 2014.29 295.18 o 5 1 1 31000.26 28497.31 680.86 o 6 1 1 4981.67 5001.20 258.46 o 7 1 1 2882.42 2687.99 154.64 o 8 1 1 4470.66 4555.36 166.72 o 9 1 1 6662.60 6425.53 214.75 o 10 1 1 237.47 338.28 132.39 o 11 1 1 7534.07 7534.03 241.76 o 12 1 1 1335.59 1567.49 217.39 o 13 1 1 995.27 1015.77 238.09 o -13 2 1 786.72 1474.48 289.96 o -12 2 1 1336.82 1292.63 267.61 o -11 2 1 21.51 76.68 239.90 o -10 2 1 9114.02 9143.40 363.40 o -9 2 1 2625.61 2813.82 193.30 o -8 2 1 100.02 243.19 167.50 o -7 2 1 12922.67 12614.80 592.76 o -6 2 1 24674.20 24794.62 775.55 o -5 2 1 5545.90 6390.56 261.90 o -4 2 1 17972.02 18386.82 622.39 o -3 2 1 22427.96 21992.78 605.98 o -2 2 1 602.54 720.40 51.36 o -1 2 1 246.54 202.08 22.72 o 0 2 1 37837.62 44510.04 2495.37 o 1 2 1 19836.77 20927.97 750.40 o 2 2 1 1403.06 1690.81 73.14 o 3 2 1 11546.36 12296.21 443.85 o 4 2 1 46267.82 45416.67 847.38 o 5 2 1 160.05 1.65 86.55 o 6 2 1 11240.52 10735.28 368.38 o 7 2 1 12325.88 12226.21 556.61 o 8 2 1 2503.48 2462.21 182.11 o 9 2 1 432.94 816.20 167.85 o 10 2 1 6454.17 7117.50 330.88 o 11 2 1 1765.02 1987.38 274.55 o 12 2 1 1.93 8.89 275.11 o 13 2 1 545.34 658.55 306.73 o -13 3 1 159.12 -176.39 294.86 o -12 3 1 5849.12 6029.68 318.58 o -10 3 1 28.11 37.19 162.89 o -9 3 1 392.74 647.69 160.61 o -8 3 1 12046.34 13523.48 490.29 o -7 3 1 403.95 682.92 130.33 o -6 3 1 1050.53 1088.99 109.29 o -5 3 1 24.24 1219.57 92.80 o -4 3 1 26841.44 27533.75 681.68 o -2 3 1 23258.62 23258.79 525.44 o -1 3 1 8216.94 8949.72 441.06 o 0 3 1 2007.66 2408.59 72.51 o 1 3 1 920.59 1132.08 32.67 o 2 3 1 47806.00 49824.45 715.77 o 3 3 1 781.33 798.04 58.27 o 4 3 1 2184.92 2192.94 131.44 o 5 3 1 2384.25 2340.32 111.99 o 6 3 1 19968.75 19679.66 567.58 o 7 3 1 5987.08 5543.47 230.44 o 8 3 1 11247.67 11451.41 441.31 o 9 3 1 17.61 -58.58 149.73 o 10 3 1 888.62 1098.02 159.63 o 11 3 1 904.66 1096.69 236.98 o 12 3 1 5338.51 5697.30 315.91 o 13 3 1 69.07 43.11 303.74 o -13 4 1 694.38 1252.30 298.84 o -12 4 1 1032.08 895.27 268.91 o -11 4 1 87.98 181.65 224.76 o -10 4 1 7458.46 7708.65 289.74 o -9 4 1 2541.34 2811.73 161.02 o -8 4 1 15.25 217.85 139.20 o -7 4 1 1811.90 1675.91 128.41 o -6 4 1 20401.41 19866.42 561.28 o -5 4 1 152.13 253.73 86.88 o -4 4 1 34585.79 35931.70 723.13 o -3 4 1 16531.51 17554.68 562.00 o -2 4 1 15689.96 16293.79 477.84 o -1 4 1 301.74 293.60 35.11 o 0 4 1 11517.07 12458.81 281.46 o 1 4 1 5985.48 6285.03 564.60 o 2 4 1 7.07 33.24 49.03 o 3 4 1 12503.14 13199.09 444.15 o 4 4 1 56406.92 53870.82 845.64 o 5 4 1 2972.84 2830.29 138.37 o 6 4 1 10258.78 9844.80 415.72 o 7 4 1 3777.07 3897.97 169.33 o 8 4 1 1568.57 1579.90 142.55 o 9 4 1 916.73 1014.44 142.52 o 10 4 1 7058.54 6901.99 271.25 o 11 4 1 523.24 648.68 216.89 o 12 4 1 72.63 500.20 244.84 o 13 4 1 846.31 931.10 300.49 o -13 5 1 51.32 88.52 281.69 o -12 5 1 1986.03 2548.03 266.33 o -11 5 1 2882.10 2727.03 243.66 o -10 5 1 77.07 137.23 137.23 o -9 5 1 3007.42 2992.80 150.83 o -8 5 1 5744.26 5959.29 228.06 o -7 5 1 3920.76 3747.48 166.37 o -6 5 1 1217.67 1495.58 106.99 o -5 5 1 27660.01 28394.21 619.54 o -4 5 1 13664.93 14475.16 500.04 o -3 5 1 87.41 61.87 62.20 o -2 5 1 31220.06 31247.04 649.38 o -1 5 1 41914.77 43951.79 961.82 o 0 5 1 1628.22 1665.42 109.20 o 1 5 1 8170.51 8960.97 451.33 o 2 5 1 38794.48 41231.85 719.91 o 3 5 1 12180.18 13028.56 440.15 o 4 5 1 1179.29 1226.40 75.72 o 5 5 1 20074.69 19540.79 521.35 o 6 5 1 4860.08 4671.87 194.13 o 7 5 1 2603.79 2720.19 127.78 o 8 5 1 5760.77 5620.09 209.60 o 9 5 1 11788.52 11515.41 317.45 o 10 5 1 363.01 332.07 131.97 o 11 5 1 913.25 710.94 215.59 o 12 5 1 1738.95 2074.53 249.85 o 13 5 1 453.55 152.70 284.67 o -13 6 1 3242.68 3700.32 302.27 o -12 6 1 24.46 37.51 237.92 o -11 6 1 751.47 989.36 220.52 o -10 6 1 263.87 192.85 187.91 o -9 6 1 8132.74 8375.03 287.17 o -8 6 1 119.40 -19.42 126.04 o -7 6 1 7239.00 7291.15 235.76 o -6 6 1 187.24 419.93 103.34 o -5 6 1 2950.77 3051.64 133.74 o -4 6 1 3619.29 4129.02 177.29 o -3 6 1 72229.83 71769.62 953.03 o -2 6 1 2536.99 2821.24 121.90 o -1 6 1 3107.80 3113.09 96.25 o 0 6 1 86.52 78.47 39.21 o 1 6 1 14336.59 16697.90 1403.07 o 2 6 1 244.33 226.76 62.20 o 3 6 1 47328.16 47982.50 773.79 o 4 6 1 6661.07 5912.15 233.57 o 5 6 1 1912.66 1993.84 97.47 o 6 6 1 968.77 925.31 103.69 o 7 6 1 21993.07 21579.53 449.90 o 8 6 1 12.44 44.75 116.82 o 9 6 1 2740.56 2804.85 140.28 o 10 6 1 157.03 182.31 179.35 o 11 6 1 3459.25 3595.68 228.87 o 12 6 1 425.19 454.82 234.98 o -12 7 1 66.32 -6.58 241.22 o -11 7 1 4508.15 4144.80 244.06 o -10 7 1 412.42 343.59 187.26 o -9 7 1 5266.41 5545.63 237.22 o -8 7 1 2046.94 2356.38 133.34 o -7 7 1 5120.86 5087.54 177.94 o -6 7 1 1878.55 1689.42 112.28 o -5 7 1 25224.73 24724.83 532.41 o -4 7 1 3177.57 4203.04 171.97 o -3 7 1 66.72 111.23 73.39 o -2 7 1 5000.13 5321.96 215.33 o -1 7 1 33086.84 34125.04 476.64 o 0 7 1 1993.76 1938.05 56.16 o 1 7 1 15463.79 15980.87 663.72 o 2 7 1 4777.19 4718.00 195.86 o 3 7 1 9143.58 9323.71 395.60 o 4 7 1 4055.12 4106.40 170.37 o 5 7 1 21718.00 21675.96 487.71 o 6 7 1 28.24 34.55 99.38 o 7 7 1 854.22 780.09 115.86 o 8 7 1 174.51 291.25 118.14 o 9 7 1 13264.67 13380.78 271.31 o 10 7 1 42.72 64.50 177.37 o 11 7 1 1628.44 2128.16 213.31 o 12 7 1 407.57 447.58 234.32 o -12 8 1 1002.54 1181.60 245.54 o -11 8 1 543.81 395.59 217.87 o -10 8 1 3981.15 4214.65 213.09 o -9 8 1 3656.71 3674.46 137.66 o -8 8 1 777.11 682.96 121.78 o -7 8 1 7422.54 6970.81 298.05 o -6 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