#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227825.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227825_Fobs loop_ _publ_author_name 'Nichol, Gary S.' 'Stasiw, Daniel' 'Anna, Laura J.' 'Rajaseelan, Edward' _publ_section_title ; [(1,2,5,6-\h)-1,5-Cyclooctadiene](1-isopropyl-3-methylimidazolin-2-ylidene)(triphenylphosphine)iridium(I) tetrafluoridoborate dichloromethane solvate ; _journal_coeditor_code NG5007 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1114 _journal_volume 66 _journal_year 2010 _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 103.452 _cell_angle_gamma 90.000 _cell_length_a 36.3039 _cell_length_b 10.4913 _cell_length_c 18.3924 _exptl_crystal_F_000 3408.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ng5007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1079.48 _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 185058.06 195402.14 1633.28 o 6 0 0 205340.34 214581.20 1849.37 o 8 0 0 1165268.75 1150478.00 16084.07 o 10 0 0 151487.52 154111.95 1423.15 o 12 0 0 591075.44 597684.69 5643.13 o 14 0 0 392518.03 398869.28 4024.64 o 16 0 0 90127.02 100698.92 1028.36 o 18 0 0 275048.72 278389.66 2849.47 o 20 0 0 231333.55 238895.08 2470.16 o 22 0 0 22105.41 25487.98 379.34 o 24 0 0 225848.22 232932.73 2432.97 o 26 0 0 61572.54 60719.51 785.68 o 28 0 0 239.24 368.49 110.62 o 30 0 0 93421.04 91601.70 1362.49 o 32 0 0 118529.38 115706.95 1882.20 o 34 0 0 18087.30 20036.98 539.10 o 36 0 0 62434.02 62294.46 1169.37 o 38 0 0 33272.92 33649.05 774.00 o 40 0 0 1839.17 2088.35 248.07 o 42 0 0 32301.15 33621.74 807.08 o 44 0 0 54509.08 54853.17 1315.78 o 1 1 0 148135.44 154854.88 1148.49 o 3 1 0 437709.22 447791.56 2945.93 o 5 1 0 60214.48 62787.80 452.13 o 7 1 0 7776.21 7478.56 103.48 o 9 1 0 124240.40 131255.44 859.90 o 11 1 0 144635.75 148223.98 994.42 o 13 1 0 86135.95 93802.58 670.26 o 15 1 0 425746.22 440657.25 3049.00 o 17 1 0 125513.83 123450.51 878.31 o 19 1 0 38026.71 39271.58 327.77 o 21 1 0 150216.73 152855.80 1148.29 o 23 1 0 57924.79 60546.57 508.94 o 25 1 0 850.05 1190.13 70.42 o 27 1 0 149085.83 150268.72 1327.18 o 29 1 0 74044.08 71815.91 789.88 o 31 1 0 4410.24 5120.26 175.63 o 33 1 0 101031.43 99222.11 1176.41 o 35 1 0 59247.28 57911.58 776.33 o 37 1 0 5636.59 5975.85 258.76 o 39 1 0 27558.74 27918.83 521.38 o 41 1 0 41763.37 40636.50 679.65 o 43 1 0 1328.73 1043.80 180.38 o 45 1 0 46972.36 46655.44 778.81 o 0 2 0 547979.50 542606.00 5441.70 o 2 2 0 57208.70 56551.30 407.08 o 4 2 0 65432.97 69698.36 513.73 o 6 2 0 126004.27 126829.57 948.76 o 8 2 0 53704.91 52739.13 395.06 o 10 2 0 102894.20 106873.51 821.21 o 12 2 0 250081.06 253060.39 2021.71 o 14 2 0 75417.83 74865.11 566.97 o 16 2 0 146501.48 154017.81 1079.43 o 18 2 0 306233.72 309254.84 2110.24 o 20 2 0 34922.79 34230.93 306.45 o 22 2 0 16084.18 15293.01 188.95 o 24 2 0 166224.95 162103.69 1526.84 o 26 2 0 44081.88 42600.18 471.27 o 28 2 0 2456.61 2703.43 127.98 o 30 2 0 101960.27 99536.41 1046.02 o 32 2 0 75579.77 74165.23 830.26 o 34 2 0 16567.67 16445.44 320.01 o 36 2 0 51529.26 50055.51 702.92 o 38 2 0 36100.23 36144.76 612.18 o 40 2 0 224.51 442.18 151.71 o 42 2 0 45927.69 45768.77 744.88 o 44 2 0 37667.97 38126.32 675.95 o 1 3 0 116359.23 120219.59 970.41 o 3 3 0 406082.25 417545.53 3055.51 o 5 3 0 102079.73 106502.37 801.66 o 7 3 0 18507.56 18854.62 174.16 o 9 3 0 166400.53 171292.53 1334.90 o 11 3 0 77248.23 77375.65 611.62 o 13 3 0 2383.89 2191.95 68.58 o 15 3 0 160573.59 163297.00 1208.92 o 17 3 0 105684.26 109047.61 866.32 o 19 3 0 8664.85 8547.62 136.47 o 21 3 0 92676.69 90593.31 748.24 o 23 3 0 55620.18 53049.57 521.92 o 25 3 0 179.74 181.08 52.99 o 27 3 0 74566.65 74778.78 705.51 o 29 3 0 63325.39 62327.11 679.41 o 31 3 0 5898.62 6107.28 177.49 o 33 3 0 59462.39 58652.84 737.42 o 35 3 0 21977.51 20870.10 427.99 o 37 3 0 3186.63 3621.97 204.82 o 39 3 0 26203.79 25506.52 496.65 o 41 3 0 23894.46 24096.91 494.88 o 43 3 0 315.92 510.93 170.93 o 0 4 0 250079.61 249297.52 2849.95 o 2 4 0 85954.83 89251.27 768.40 o 4 4 0 50555.16 49290.71 474.54 o 6 4 0 208174.73 207223.47 1499.57 o 8 4 0 53912.92 52611.08 439.51 o 10 4 0 22658.71 23721.50 222.08 o 12 4 0 133050.86 131432.08 980.37 o 14 4 0 109562.80 106544.03 880.33 o 16 4 0 18843.45 19049.73 208.43 o 18 4 0 212343.41 202998.14 1672.79 o 20 4 0 15769.29 14208.35 209.55 o 22 4 0 7906.68 8295.52 195.45 o 24 4 0 47053.66 46279.64 475.28 o 26 4 0 65318.16 65466.86 635.05 o 28 4 0 6301.59 6439.99 179.55 o 30 4 0 88364.16 85752.54 985.09 o 32 4 0 40493.65 37848.32 531.14 o 34 4 0 4401.09 4289.01 175.04 o 36 4 0 44043.66 43344.60 641.78 o 38 4 0 18902.28 19530.16 396.80 o 40 4 0 23.13 -46.49 144.08 o 42 4 0 25901.07 27438.46 537.98 o 1 5 0 37970.46 36725.93 319.79 o 3 5 0 158887.92 159545.08 1294.64 o 5 5 0 21082.38 21815.96 199.78 o 7 5 0 18372.34 19432.83 183.80 o 9 5 0 55273.50 48086.38 441.28 o 11 5 0 70505.51 67435.88 591.27 o 13 5 0 37896.15 36875.93 425.90 o 15 5 0 136355.97 134848.64 1095.80 o 17 5 0 34687.64 33394.19 460.09 o 19 5 0 22800.70 22539.79 278.62 o 21 5 0 108127.05 105353.52 967.63 o 23 5 0 16944.33 15982.94 235.67 o 25 5 0 289.80 530.49 85.41 o 27 5 0 51970.67 53070.98 597.59 o 29 5 0 38776.43 38784.07 532.22 o 31 5 0 2797.81 2934.71 177.73 o 33 5 0 59055.41 58228.75 743.21 o 35 5 0 22274.70 22730.53 405.56 o 37 5 0 3701.32 3666.93 175.86 o 39 5 0 15554.81 15777.38 361.32 o 41 5 0 29513.94 29462.51 553.89 o 0 6 0 134624.02 124295.20 1412.55 o 2 6 0 24614.45 22430.77 256.57 o 4 6 0 57625.43 55598.53 510.15 o 6 6 0 146574.88 142772.19 1136.38 o 8 6 0 13047.16 11537.49 167.29 o 10 6 0 7753.46 8319.44 137.18 o 12 6 0 119006.38 116379.70 1272.85 o 14 6 0 71546.52 70332.93 788.94 o 16 6 0 31858.36 31498.69 431.19 o 18 6 0 81040.51 78032.27 876.62 o 20 6 0 35575.96 33826.67 465.43 o 22 6 0 7287.54 7411.72 170.81 o 24 6 0 85222.34 81140.04 872.73 o 26 6 0 40240.57 39946.62 448.10 o 28 6 0 5977.67 6706.20 178.59 o 30 6 0 61334.57 61106.19 797.76 o 32 6 0 31924.37 30935.42 608.70 o 34 6 0 2783.62 2877.76 157.25 o 36 6 0 40502.74 40144.07 695.71 o 38 6 0 8888.15 9824.45 315.19 o 40 6 0 715.60 325.75 195.40 o 1 7 0 30690.59 29386.23 366.72 o 3 7 0 103203.62 99236.70 1005.22 o 5 7 0 10795.47 10518.11 183.87 o 7 7 0 12618.71 13132.89 229.11 o 9 7 0 98016.66 96001.23 1010.36 o 11 7 0 47392.59 45010.43 540.37 o 13 7 0 17832.54 17382.13 406.55 o 15 7 0 44223.98 44242.13 897.44 o 17 7 0 23229.53 23479.18 359.73 o 19 7 0 10015.88 8970.67 227.55 o 21 7 0 60899.62 58841.43 761.10 o 23 7 0 16286.02 16258.05 355.12 o 25 7 0 2508.89 2413.54 171.89 o 27 7 0 35596.93 35999.86 559.28 o 29 7 0 27062.37 26614.70 544.86 o 31 7 0 416.49 749.78 172.31 o 33 7 0 38538.54 39592.25 733.86 o 35 7 0 14170.46 14539.43 426.27 o 37 7 0 1481.83 1154.87 209.07 o 39 7 0 18269.42 19236.68 562.42 o 0 8 0 72324.43 72315.21 1358.17 o 2 8 0 21857.08 21700.97 270.66 o 4 8 0 25120.00 24720.52 382.69 o 6 8 0 74212.53 72406.00 929.97 o 8 8 0 35232.61 32729.30 793.27 o 10 8 0 4005.98 3513.03 134.06 o 12 8 0 75157.84 72841.98 830.03 o 14 8 0 32287.75 31795.58 513.75 o 16 8 0 9341.39 9003.84 233.70 o 18 8 0 69259.03 66178.68 841.31 o 20 8 0 16077.27 15253.93 340.16 o 22 8 0 5908.49 5278.96 199.89 o 24 8 0 48567.04 46319.90 782.96 o 26 8 0 21817.31 21809.43 464.51 o 28 8 0 2283.98 2329.54 175.35 o 30 8 0 32028.93 33058.70 641.99 o 32 8 0 18338.88 19392.13 485.34 o 34 8 0 3231.84 3054.49 243.54 o 36 8 0 27213.03 28870.52 629.07 o 1 9 0 21995.86 20752.19 275.22 o 3 9 0 43894.87 40685.64 549.76 o 5 9 0 8502.14 8288.57 216.58 o 7 9 0 12016.38 10991.44 252.40 o 9 9 0 45649.05 43806.55 602.43 o 11 9 0 10303.18 9121.99 234.35 o 13 9 0 1571.08 1461.41 141.11 o 15 9 0 53297.27 50920.79 741.82 o 17 9 0 13230.08 13507.83 328.54 o 19 9 0 8261.05 8462.62 267.14 o 21 9 0 23504.81 23331.31 455.86 o 23 9 0 19462.69 19092.43 463.43 o 25 9 0 1274.91 1197.75 165.25 o 27 9 0 25602.08 25417.02 511.48 o 29 9 0 17287.88 16967.71 445.76 o 31 9 0 1191.94 1039.89 182.99 o 33 9 0 20784.56 20461.96 521.21 o 0 10 0 68921.60 66734.69 1214.68 o 2 10 0 4418.50 3756.78 189.71 o 4 10 0 10369.81 10397.91 260.70 o 6 10 0 18677.78 17166.14 368.85 o 8 10 0 15833.94 15280.73 314.18 o 10 10 0 3278.09 3302.60 179.67 o 12 10 0 37665.97 37592.74 601.53 o 14 10 0 8061.29 7282.14 252.00 o 16 10 0 8984.71 8251.55 268.71 o 18 10 0 24524.11 24435.23 473.02 o 20 10 0 14497.00 14422.76 364.05 o 22 10 0 1047.46 978.61 162.24 o 24 10 0 26139.81 25527.43 510.94 o 26 10 0 10282.53 10113.87 328.17 o 28 10 0 760.38 1086.50 195.71 o 30 10 0 12049.12 11482.98 390.08 o 1 11 0 9924.84 9480.99 273.81 o 3 11 0 17462.18 18965.93 449.49 o 5 11 0 7200.26 7791.58 223.10 o 7 11 0 2840.61 3184.63 176.19 o 9 11 0 28207.40 27814.40 497.20 o 11 11 0 7852.17 8295.63 401.08 o 13 11 0 1782.84 1903.55 172.69 o 15 11 0 21186.94 22167.69 451.47 o 17 11 0 5634.99 6156.53 251.03 o 19 11 0 1636.32 1409.44 176.60 o 21 11 0 15396.64 15355.19 390.02 o 23 11 0 9804.05 9456.57 319.77 o 25 11 0 2157.59 2138.32 206.68 o 27 11 0 11039.73 12238.19 373.60 o 0 12 0 24172.13 25084.36 848.81 o 2 12 0 2190.94 2051.47 191.97 o 4 12 0 3550.46 3879.97 222.02 o 6 12 0 16067.73 15701.29 421.84 o 8 12 0 10017.58 10289.04 288.67 o 10 12 0 4567.54 4571.73 215.93 o 12 12 0 13087.61 13051.03 345.95 o 14 12 0 3419.71 3421.10 211.34 o 16 12 0 950.52 791.49 164.12 o 18 12 0 9657.46 8876.45 310.13 o 20 12 0 6346.76 6292.20 352.89 o 1 13 0 1835.05 1860.63 200.83 o 3 13 0 9630.56 10207.74 474.18 o 5 13 0 2483.98 2306.47 276.91 o 7 13 0 846.94 785.93 194.81 o 9 13 0 9524.75 10010.26 432.28 o 11 13 0 2964.93 3075.16 258.25 o 13 13 0 2191.66 2381.65 195.04 o -45 1 1 577.47 374.76 178.75 o -43 1 1 226.23 135.14 159.15 o -41 1 1 63.12 -204.20 139.32 o -39 1 1 224.51 101.69 132.35 o -37 1 1 8.17 55.77 120.94 o -35 1 1 5797.53 5832.94 213.52 o -33 1 1 2099.75 1920.14 150.75 o -31 1 1 151.37 76.80 92.37 o -29 1 1 1387.66 1392.12 90.57 o -27 1 1 2331.95 1827.04 83.12 o -25 1 1 3789.81 3203.58 107.18 o -23 1 1 554.28 480.25 52.58 o -21 1 1 7494.88 8037.31 124.53 o -19 1 1 13027.51 14647.53 168.46 o -17 1 1 1203.88 941.36 50.05 o -15 1 1 9537.21 9593.45 122.18 o -13 1 1 27053.41 26543.26 242.94 o -11 1 1 9613.69 10987.17 124.23 o -9 1 1 7504.87 7451.41 90.45 o -7 1 1 7924.47 8309.70 91.73 o -5 1 1 5813.69 6118.39 67.70 o -3 1 1 832.74 1396.62 26.51 o -1 1 1 1314.00 867.72 17.45 o 1 1 1 18445.19 18599.58 172.00 o 3 1 1 2871.65 2843.50 49.49 o 5 1 1 17277.50 16630.40 152.01 o 7 1 1 56618.12 56542.93 460.25 o 9 1 1 1514.82 1769.67 47.09 o 11 1 1 13313.27 15659.57 151.45 o 13 1 1 381.20 538.44 43.57 o 15 1 1 3934.53 3872.20 67.92 o 17 1 1 5780.02 6589.65 94.57 o 19 1 1 2268.70 2796.50 67.92 o 21 1 1 373.72 387.41 44.72 o 23 1 1 110.96 104.31 40.41 o 25 1 1 5134.00 5392.71 122.50 o 27 1 1 8765.77 8659.45 192.16 o 29 1 1 149.68 188.45 94.00 o 31 1 1 592.26 734.55 111.27 o 33 1 1 3445.41 3388.50 172.99 o 35 1 1 93.56 129.00 120.30 o 37 1 1 2039.59 2123.52 167.13 o 39 1 1 81.76 155.81 131.73 o 41 1 1 807.52 512.56 153.18 o 43 1 1 802.66 540.42 170.74 o 45 1 1 826.23 516.62 179.20 o -44 2 1 1087.25 1184.36 189.56 o -42 2 1 9.52 -219.51 146.34 o -40 2 1 202.75 203.58 146.48 o -38 2 1 35.27 4.66 130.58 o -36 2 1 1.09 -41.05 122.63 o -34 2 1 5380.73 5620.57 198.58 o -32 2 1 969.64 960.13 113.34 o -30 2 1 138.48 132.03 92.64 o -28 2 1 5759.31 5593.01 182.60 o -26 2 1 753.52 614.18 73.85 o -24 2 1 45.81 42.94 47.12 o -22 2 1 2352.04 2361.09 77.51 o -20 2 1 357.07 359.23 46.26 o -18 2 1 35568.00 37559.62 336.12 o -16 2 1 2124.09 2310.29 64.85 o -14 2 1 54.75 -2.77 35.31 o -12 2 1 3262.97 2702.66 63.96 o -10 2 1 135506.78 147042.53 1145.94 o -8 2 1 31924.47 33450.64 293.02 o -6 2 1 6232.30 6513.83 77.62 o -4 2 1 1536.30 2203.68 40.22 o -2 2 1 1945.52 1762.91 47.15 o 0 2 1 18146.60 17954.31 163.03 o 2 2 1 56146.38 56814.72 426.45 o 4 2 1 67.51 96.98 27.15 o 6 2 1 140407.78 149533.92 1201.69 o 8 2 1 3691.43 3089.99 60.36 o 10 2 1 62534.52 62790.96 521.72 o 12 2 1 30273.29 32079.11 308.76 o 14 2 1 30552.21 32887.05 283.50 o 16 2 1 1029.48 1097.02 55.25 o 18 2 1 1789.09 1779.16 60.99 o 20 2 1 1107.15 1006.95 57.04 o 22 2 1 20045.81 19654.24 212.91 o 24 2 1 567.06 946.89 72.75 o 26 2 1 8857.79 9884.79 188.03 o 28 2 1 4940.81 4681.01 155.18 o 30 2 1 4012.14 3755.17 150.41 o 32 2 1 326.91 292.75 106.21 o 34 2 1 2329.00 2303.06 147.21 o 36 2 1 22.91 -44.69 118.01 o 38 2 1 331.32 378.50 144.36 o 40 2 1 225.92 87.49 148.45 o 42 2 1 1586.47 1404.46 183.97 o 44 2 1 635.91 494.16 174.16 o -45 3 1 681.50 338.95 176.22 o -43 3 1 1998.00 1930.69 197.39 o -41 3 1 3559.51 3434.85 218.14 o -39 3 1 55.96 -130.17 132.21 o -37 3 1 2705.25 2530.56 173.50 o -35 3 1 1341.10 1155.24 135.21 o -33 3 1 798.25 688.11 121.07 o -31 3 1 6141.74 6292.33 187.44 o -29 3 1 8626.12 8912.08 190.86 o -27 3 1 182.82 208.80 71.40 o -25 3 1 462.41 404.48 58.84 o -23 3 1 869.76 1136.43 79.03 o -21 3 1 848.45 1000.07 62.31 o -19 3 1 889.48 897.70 65.43 o -17 3 1 31128.05 29837.96 303.68 o -15 3 1 13351.60 13832.30 180.53 o -13 3 1 7593.41 6670.18 119.39 o -11 3 1 1367.55 1196.62 49.71 o -9 3 1 14975.07 15431.25 158.45 o -7 3 1 4962.83 4887.99 75.93 o -5 3 1 36821.16 37730.05 319.23 o -3 3 1 24.53 19.72 28.64 o -1 3 1 5239.30 5942.64 79.15 o 1 3 1 16399.14 19868.56 185.60 o 3 3 1 49546.37 51167.13 407.22 o 5 3 1 15732.54 16292.36 183.29 o 7 3 1 8776.01 9352.05 123.03 o 9 3 1 6793.99 6487.53 94.64 o 11 3 1 12407.63 12662.01 139.99 o 13 3 1 28557.85 29931.91 277.07 o 15 3 1 1756.19 1351.28 62.64 o 17 3 1 9541.37 9643.09 200.77 o 19 3 1 133.33 189.87 44.46 o 21 3 1 1578.51 1496.58 70.44 o 23 3 1 25.58 66.37 45.53 o 25 3 1 5075.70 5364.44 132.95 o 27 3 1 3166.74 3393.53 131.81 o 29 3 1 2880.55 2917.00 159.29 o 31 3 1 4675.80 4762.69 160.79 o 33 3 1 501.35 605.73 118.47 o 35 3 1 1250.19 1021.67 140.57 o 37 3 1 696.61 423.74 139.38 o 39 3 1 2778.53 3175.19 204.26 o 41 3 1 156.65 155.33 149.18 o 43 3 1 6170.28 6136.66 335.49 o -44 4 1 3921.50 4287.13 247.10 o -42 4 1 9.19 54.50 154.15 o -40 4 1 627.50 785.40 163.16 o -38 4 1 146.45 200.32 136.80 o -36 4 1 7.39 -22.61 115.38 o -34 4 1 419.89 413.64 113.94 o -32 4 1 12259.82 12368.27 263.13 o -30 4 1 865.65 631.99 113.66 o -28 4 1 17327.42 17498.85 266.33 o -26 4 1 389.37 353.93 73.71 o -24 4 1 1689.84 1708.56 100.16 o -22 4 1 361.34 358.58 54.08 o -20 4 1 26035.64 27162.84 311.73 o -18 4 1 13346.71 13128.97 214.52 o -16 4 1 31631.16 30798.18 298.87 o -14 4 1 8785.15 9034.52 132.58 o -12 4 1 701.40 780.68 45.72 o -10 4 1 13897.69 13886.78 158.23 o -8 4 1 1500.48 1831.71 51.35 o -6 4 1 201.33 47.17 27.90 o -4 4 1 98.24 82.20 22.40 o -2 4 1 35610.90 36236.77 357.36 o 0 4 1 19973.04 20271.77 213.35 o 2 4 1 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