#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017812.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_2017812_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Dorta, Romano' _publ_section_title ; An optically pure P--alkene-ligated Ir^I^ complex ; _journal_coeditor_code FG3194 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m290 _journal_page_last m293 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.749 _cell_angle_gamma 90.000 _cell_length_a 22.2716 _cell_length_b 12.6944 _cell_length_c 23.6689 _exptl_crystal_F_000 2824.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file fg31943sup2.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' RD 470B (DT1010)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.00 _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' 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 -15 0 314.00 287.65 86.78 o 2 -15 0 5462.72 5036.17 226.38 o 3 -15 0 1328.38 1096.40 133.32 o 0 -14 0 13921.42 13925.28 479.48 o 1 -14 0 1476.15 1662.91 107.15 o 2 -14 0 8887.52 8654.44 325.27 o 3 -14 0 1619.17 1537.88 99.91 o 4 -14 0 365.62 364.67 93.85 o 5 -14 0 60.20 69.08 82.01 o 6 -14 0 3776.94 3551.94 173.32 o 7 -14 0 634.72 552.34 93.78 o 8 -14 0 5914.51 5867.48 199.50 o 9 -14 0 1168.01 964.00 107.21 o 1 -13 0 1434.18 1257.94 58.48 o 2 -13 0 2349.29 2210.17 80.42 o 3 -13 0 10119.53 10872.92 268.00 o 4 -13 0 5038.66 4916.32 153.06 o 5 -13 0 15519.53 15949.63 456.28 o 6 -13 0 2220.76 2055.69 112.76 o 7 -13 0 3592.47 3480.36 144.34 o 8 -13 0 171.55 177.97 53.44 o 9 -13 0 1.89 -39.96 63.88 o 10 -13 0 974.80 865.22 97.03 o 11 -13 0 3876.92 3969.71 163.57 o 12 -13 0 2070.57 1849.35 273.63 o 0 -12 0 1017.65 892.04 86.85 o 1 -12 0 15111.62 15940.27 330.81 o 2 -12 0 222.12 159.97 55.04 o 3 -12 0 7139.88 7345.88 246.74 o 4 -12 0 1489.45 1410.21 67.04 o 5 -12 0 2086.30 1787.37 70.98 o 6 -12 0 266.52 177.18 42.45 o 7 -12 0 14748.85 15068.93 328.21 o 8 -12 0 1121.80 1150.72 92.19 o 9 -12 0 15248.53 16361.97 342.92 o 10 -12 0 234.70 220.71 55.57 o 11 -12 0 3955.65 3942.22 136.84 o 12 -12 0 909.15 950.57 135.46 o 13 -12 0 16.83 -64.27 116.64 o 14 -12 0 862.08 739.94 212.19 o 15 -12 0 4506.66 4779.97 433.02 o 1 -11 0 861.05 889.08 46.81 o 2 -11 0 6319.36 6700.35 142.36 o 3 -11 0 9473.77 10119.24 240.29 o 4 -11 0 14933.85 15929.99 417.68 o 5 -11 0 9988.65 10394.20 273.08 o 6 -11 0 13493.84 14245.08 290.15 o 7 -11 0 3704.47 3858.18 107.72 o 8 -11 0 2222.07 2039.91 75.57 o 9 -11 0 3443.43 3197.12 121.64 o 10 -11 0 1262.63 1205.85 69.84 o 11 -11 0 7846.63 7831.12 200.38 o 12 -11 0 8297.46 8746.19 283.21 o 13 -11 0 11196.16 11710.27 330.80 o 14 -11 0 7437.99 7831.99 251.99 o 15 -11 0 4177.75 4098.80 386.75 o 16 -11 0 1633.63 1659.01 263.20 o 17 -11 0 641.52 726.77 196.84 o 0 -10 0 17182.17 17811.48 606.66 o 1 -10 0 2201.36 2247.10 75.93 o 2 -10 0 6590.67 6792.98 126.80 o 3 -10 0 970.50 953.69 50.87 o 4 -10 0 259.46 356.16 49.56 o 5 -10 0 1225.75 1388.51 63.52 o 6 -10 0 9294.97 9798.92 231.03 o 7 -10 0 1141.33 1125.70 62.99 o 8 -10 0 27522.35 28699.52 467.96 o 9 -10 0 1740.82 1669.68 61.53 o 10 -10 0 18964.17 20007.77 360.21 o 11 -10 0 1994.85 1861.77 83.38 o 12 -10 0 1099.28 1073.66 73.42 o 13 -10 0 145.31 51.80 62.86 o 14 -10 0 3308.71 3280.19 111.31 o 15 -10 0 2521.11 2354.27 103.13 o 16 -10 0 12730.75 12648.80 349.02 o 17 -10 0 520.29 600.42 93.19 o 18 -10 0 7886.33 8535.71 636.97 o 1 -9 0 3888.27 3853.23 188.84 o 2 -9 0 13046.73 13438.43 294.50 o 3 -9 0 11688.47 11765.27 188.56 o 4 -9 0 24958.09 26495.30 743.84 o 5 -9 0 5144.68 5541.80 115.16 o 6 -9 0 22947.01 24225.03 409.81 o 7 -9 0 276.76 349.42 39.64 o 8 -9 0 1949.13 1904.83 61.89 o 9 -9 0 2903.52 2895.85 81.93 o 10 -9 0 2987.31 2861.73 105.84 o 11 -9 0 7602.88 7562.52 154.58 o 12 -9 0 24602.22 26109.72 488.80 o 13 -9 0 6171.90 6205.50 155.29 o 14 -9 0 16205.70 17241.71 306.39 o 15 -9 0 2394.02 2504.86 91.70 o 16 -9 0 4741.09 5052.41 155.55 o 17 -9 0 254.27 315.30 61.90 o 18 -9 0 1521.57 1750.23 133.97 o 19 -9 0 298.32 233.29 172.71 o 20 -9 0 8387.60 8759.83 680.88 o 0 -8 0 7956.21 8051.93 294.00 o 1 -8 0 39183.92 41194.40 1265.65 o 2 -8 0 2745.91 2885.33 75.63 o 3 -8 0 1861.41 1632.34 91.86 o 4 -8 0 323.06 300.61 40.32 o 5 -8 0 3512.93 3349.48 78.43 o 6 -8 0 451.99 392.42 38.28 o 7 -8 0 15096.64 15675.72 427.38 o 8 -8 0 3683.67 3861.38 96.63 o 9 -8 0 12945.37 13415.23 290.20 o 10 -8 0 1680.18 1781.35 70.06 o 11 -8 0 1488.62 1568.49 89.65 o 12 -8 0 3540.01 3397.50 182.08 o 13 -8 0 2212.49 2057.34 76.66 o 14 -8 0 2188.60 2073.34 130.68 o 15 -8 0 7329.09 7424.03 150.44 o 16 -8 0 2715.68 2759.93 93.28 o 17 -8 0 5196.97 5440.35 168.88 o 18 -8 0 3648.43 3530.93 193.50 o 19 -8 0 3491.78 3289.26 181.48 o 20 -8 0 1181.54 1194.01 120.74 o 21 -8 0 138.77 -55.65 213.83 o 1 -7 0 4114.65 4034.78 109.77 o 2 -7 0 6247.42 6531.32 166.68 o 3 -7 0 54212.19 55612.77 1162.59 o 4 -7 0 1760.74 1899.44 63.81 o 5 -7 0 57762.12 59777.22 1181.62 o 6 -7 0 251.21 311.46 36.51 o 7 -7 0 9214.97 9559.51 182.80 o 8 -7 0 2720.35 2765.88 78.30 o 9 -7 0 1872.12 1999.29 72.34 o 10 -7 0 1021.07 921.23 55.13 o 11 -7 0 9908.04 10469.59 231.71 o 12 -7 0 42.74 -18.38 39.53 o 13 -7 0 11757.16 11612.55 276.48 o 14 -7 0 309.47 304.00 59.89 o 15 -7 0 8623.55 8813.76 196.37 o 16 -7 0 412.76 313.16 47.32 o 17 -7 0 2232.13 1795.25 112.02 o 18 -7 0 1394.52 1286.46 69.98 o 19 -7 0 1456.98 1487.97 90.49 o 20 -7 0 181.54 170.01 83.68 o 21 -7 0 8171.92 8195.37 340.41 o 0 -6 0 18645.55 17317.19 1300.00 o 1 -6 0 9280.35 8920.43 370.71 o 2 -6 0 19710.69 19059.79 395.35 o 3 -6 0 3704.63 3682.62 70.60 o 4 -6 0 713.26 779.30 42.61 o 5 -6 0 2344.63 2756.18 59.45 o 6 -6 0 7964.78 7963.73 141.21 o 7 -6 0 10610.94 11104.64 212.52 o 8 -6 0 15588.06 16255.06 373.62 o 9 -6 0 8168.64 8809.03 184.45 o 10 -6 0 12845.89 12725.63 264.50 o 11 -6 0 3711.12 3663.35 101.32 o 12 -6 0 2462.79 2511.96 64.53 o 13 -6 0 1705.10 1776.18 57.08 o 14 -6 0 166.73 193.16 40.09 o 15 -6 0 2658.96 2640.01 82.51 o 16 -6 0 6541.65 6737.90 152.61 o 17 -6 0 3779.83 3661.84 115.65 o 18 -6 0 8863.69 8857.64 198.35 o 19 -6 0 3413.34 3456.48 161.25 o 20 -6 0 1301.80 1118.56 77.34 o 21 -6 0 1095.80 1023.17 105.92 o 22 -6 0 1155.84 1118.08 106.29 o 1 -5 0 2357.80 2128.68 76.22 o 2 -5 0 11437.50 11700.36 175.62 o 3 -5 0 5281.90 5218.97 136.55 o 4 -5 0 46777.14 47944.94 677.37 o 5 -5 0 885.64 747.81 34.29 o 6 -5 0 49098.00 47644.17 676.57 o 7 -5 0 3378.91 3527.89 97.03 o 8 -5 0 5706.09 6218.82 126.47 o 9 -5 0 5775.70 6306.02 150.39 o 10 -5 0 5370.77 5022.56 121.40 o 11 -5 0 299.25 296.97 28.27 o 12 -5 0 16105.17 14869.08 254.41 o 13 -5 0 540.25 544.21 54.03 o 14 -5 0 32535.13 32962.79 807.75 o 15 -5 0 5236.20 5215.67 117.44 o 16 -5 0 7710.05 7407.27 158.97 o 17 -5 0 1109.71 988.93 66.95 o 18 -5 0 1787.93 1690.03 88.34 o 19 -5 0 1399.16 1278.05 66.60 o 20 -5 0 5402.17 5429.98 149.32 o 21 -5 0 209.70 145.25 67.21 o 22 -5 0 6913.18 6965.44 610.75 o 23 -5 0 369.65 461.39 101.06 o 0 -4 0 4970.57 4929.25 144.47 o 1 -4 0 13385.29 14281.39 403.63 o 2 -4 0 6092.19 5457.05 89.18 o 3 -4 0 5369.34 4534.90 110.25 o 4 -4 0 5329.95 5850.98 113.07 o 5 -4 0 1385.13 1420.77 40.75 o 6 -4 0 6915.80 7243.81 122.87 o 7 -4 0 18305.97 18353.39 311.40 o 8 -4 0 29328.53 29521.78 524.82 o 9 -4 0 15445.72 15540.43 237.91 o 10 -4 0 15340.01 14586.87 315.57 o 11 -4 0 9699.01 8765.91 224.23 o 12 -4 0 2987.47 2934.65 102.74 o 13 -4 0 3457.98 3349.39 81.03 o 14 -4 0 2894.29 2913.08 93.80 o 15 -4 0 5196.95 5197.83 134.98 o 16 -4 0 13058.13 13507.98 235.74 o 17 -4 0 4836.90 4897.48 116.71 o 18 -4 0 13954.32 14862.61 266.06 o 19 -4 0 5475.97 5429.29 132.41 o 20 -4 0 2438.41 2390.94 114.97 o 21 -4 0 1358.38 1200.17 139.93 o 22 -4 0 374.06 194.52 83.24 o 23 -4 0 364.82 271.31 94.66 o 24 -4 0 2002.82 1877.18 137.80 o 1 -3 0 1504.64 1165.84 37.86 o 2 -3 0 440.06 457.09 28.49 o 3 -3 0 25103.56 25085.96 388.87 o 4 -3 0 24026.03 23199.38 351.59 o 5 -3 0 42549.03 41030.73 620.41 o 6 -3 0 16091.59 16586.38 275.70 o 7 -3 0 1819.82 1585.16 44.69 o 8 -3 0 198.90 338.55 24.84 o 9 -3 0 2815.57 2560.91 54.28 o 10 -3 0 3119.01 3278.83 71.36 o 11 -3 0 28557.94 27110.20 484.76 o 12 -3 0 4969.80 5099.69 89.40 o 13 -3 0 30880.18 31384.74 416.12 o 14 -3 0 8221.83 7938.02 135.41 o 15 -3 0 13743.45 13182.17 199.55 o 16 -3 0 4590.18 4295.23 152.35 o 17 -3 0 1057.00 1043.83 64.13 o 18 -3 0 3673.41 3569.98 124.43 o 19 -3 0 8692.29 8618.85 223.02 o 20 -3 0 1519.26 1560.29 83.74 o 21 -3 0 8986.97 9595.61 347.36 o 22 -3 0 1056.02 825.60 87.39 o 23 -3 0 5469.03 5131.69 371.45 o 24 -3 0 434.29 248.93 85.23 o 0 -2 0 40649.65 34221.56 8773.18 o 1 -2 0 32771.80 30961.65 581.81 o 2 -2 0 13492.33 12731.38 276.43 o 3 -2 0 34420.99 34133.22 472.53 o 4 -2 0 9450.52 9070.23 157.56 o 5 -2 0 26761.74 24515.53 381.26 o 6 -2 0 7016.39 6477.44 98.68 o 7 -2 0 45365.96 43519.83 585.32 o 8 -2 0 21545.01 20547.94 280.57 o 9 -2 0 51220.71 49988.36 648.74 o 10 -2 0 10062.95 10388.07 154.81 o 11 -2 0 33103.67 33597.88 447.87 o 12 -2 0 5220.34 5027.74 86.53 o 13 -2 0 854.07 1007.64 39.06 o 14 -2 0 1429.08 1354.14 46.26 o 15 -2 0 18632.24 18931.80 273.14 o 16 -2 0 8.06 38.05 35.11 o 17 -2 0 14712.92 15954.33 266.36 o 18 -2 0 6069.18 6149.48 144.49 o 19 -2 0 7489.16 7661.43 158.03 o 20 -2 0 5937.12 5864.53 124.09 o 21 -2 0 138.60 131.07 45.58 o 22 -2 0 1944.16 1904.98 80.74 o 23 -2 0 2007.80 1848.51 105.28 o 24 -2 0 2021.23 1708.89 277.55 o 2 -1 0 124674.43 112839.09 29236.45 o 3 -1 0 31664.74 33086.30 3723.62 o 4 -1 0 160352.08 142893.42 9320.02 o 5 -1 0 9674.41 9456.19 142.58 o 6 -1 0 7477.79 7205.83 113.81 o 7 -1 0 15654.65 14576.26 213.31 o 8 -1 0 1265.74 999.16 55.51 o 9 -1 0 5474.71 5604.46 97.68 o 10 -1 0 34609.42 35713.07 488.72 o 11 -1 0 472.29 373.72 32.05 o 12 -1 0 23139.20 23404.49 341.48 o 13 -1 0 7768.03 7274.91 233.30 o 14 -1 0 6002.79 6050.74 114.26 o 15 -1 0 3442.78 3514.39 88.21 o 16 -1 0 1838.64 1943.20 68.58 o 17 -1 0 10074.46 10197.93 227.95 o 18 -1 0 3395.86 3453.91 104.34 o 19 -1 0 5693.93 5392.71 112.34 o 20 -1 0 6520.59 6432.47 221.02 o 21 -1 0 7272.09 7096.86 246.69 o 22 -1 0 7169.38 6857.64 344.54 o 23 -1 0 2203.39 2017.64 176.23 o 24 -1 0 1537.03 1382.47 140.92 o 3 0 0 767.64 549.35 227.11 o 4 0 0 18.70 118.20 40.66 o 5 0 0 26171.37 27712.19 467.18 o 6 0 0 21122.64 19633.01 304.26 o 7 0 0 5395.67 5708.92 104.22 o 8 0 0 105001.30 106175.62 1407.31 o 9 0 0 203.99 348.57 39.63 o 10 0 0 57174.11 56862.14 849.59 o 11 0 0 4162.93 4530.60 103.73 o 12 0 0 10870.99 10361.74 180.16 o 13 0 0 6489.35 7179.22 253.79 o 14 0 0 3565.78 3258.28 71.52 o 15 0 0 7220.94 6833.77 229.19 o 16 0 0 18735.41 18793.64 292.50 o 17 0 0 462.82 384.94 47.56 o 18 0 0 25806.90 26836.86 489.08 o 19 0 0 1324.62 1215.54 74.94 o 20 0 0 5320.49 5029.42 138.79 o 21 0 0 3059.88 2767.69 120.45 o 22 0 0 18.83 46.35 44.29 o 23 0 0 1569.62 1428.79 86.68 o 24 0 0 6525.13 7047.31 243.64 o 2 1 0 118406.38 24645.72 34159.84 o 3 1 0 34093.39 38097.65 720.15 o 4 1 0 168923.66 170256.03 3075.66 o 5 1 0 8357.92 7464.33 112.85 o 6 1 0 14784.46 14216.81 295.33 o 7 1 0 14016.63 12800.00 214.35 o 8 1 0 1200.35 1030.61 40.24 o 9 1 0 6787.19 6739.46 134.15 o 10 1 0 32491.92 32567.39 576.47 o 11 1 0 1010.71 890.59 37.26 o 12 1 0 20186.82 19870.25 412.95 o 13 1 0 7558.85 7083.86 119.78 o 14 1 0 4626.15 4382.07 110.80 o 15 1 0 1610.93 1552.21 52.50 o 16 1 0 1663.89 1494.64 74.14 o 17 1 0 8715.67 8481.15 204.22 o 18 1 0 3593.68 3493.88 81.36 o 19 1 0 5674.21 5416.38 200.43 o 20 1 0 7554.47 7397.76 266.72 o 21 1 0 7598.46 7607.55 365.56 o 22 1 0 7520.81 7637.72 243.36 o 23 1 0 1915.68 2122.68 99.80 o 24 1 0 1521.49 1344.29 110.54 o 0 2 0 36864.03 31974.29 8146.55 o 1 2 0 36154.45 29856.83 6253.47 o 2 2 0 13617.42 12488.36 318.39 o 3 2 0 41340.18 41434.23 761.20 o 4 2 0 8679.01 8203.83 129.26 o 5 2 0 24821.63 22800.59 372.39 o 6 2 0 5857.24 5415.51 120.83 o 7 2 0 39873.88 40319.38 611.04 o 8 2 0 20595.60 20972.10 333.59 o 9 2 0 48490.51 48519.32 746.46 o 10 2 0 7749.95 7881.19 225.49 o 11 2 0 33644.57 34310.00 535.86 o 12 2 0 4593.39 4285.52 123.27 o 13 2 0 694.50 780.08 44.49 o 14 2 0 835.58 795.96 62.29 o 15 2 0 18906.96 18980.57 381.30 o 16 2 0 241.42 193.26 39.50 o 17 2 0 13802.17 14700.71 258.72 o 18 2 0 6695.74 6595.95 190.39 o 19 2 0 9464.30 9775.76 302.21 o 20 2 0 4913.69 4980.08 135.56 o 21 2 0 153.23 53.29 65.73 o 22 2 0 1336.75 1313.93 96.87 o 23 2 0 1823.01 1853.57 120.49 o 24 2 0 1524.58 1397.10 109.75 o 1 3 0 1012.58 1282.39 106.92 o 2 3 0 780.67 645.44 27.16 o 3 3 0 23577.34 23065.10 368.91 o 4 3 0 23961.26 23163.85 470.37 o 5 3 0 41769.21 39691.79 511.99 o 6 3 0 19957.71 20450.24 293.79 o 7 3 0 2945.95 2761.60 74.80 o 8 3 0 518.43 751.71 31.28 o 9 3 0 3256.53 3101.44 75.80 o 10 3 0 4141.11 4825.35 102.63 o 11 3 0 31911.43 31939.70 508.67 o 12 3 0 4667.30 4883.64 142.96 o 13 3 0 34017.34 35950.33 565.05 o 14 3 0 8617.27 8453.87 167.52 o 15 3 0 17794.33 17916.35 309.64 o 16 3 0 4654.95 4588.70 118.04 o 17 3 0 1361.63 1309.05 75.85 o 18 3 0 3534.44 3612.32 113.53 o 19 3 0 9247.88 9516.35 223.64 o 20 3 0 1287.64 1268.08 94.48 o 21 3 0 10237.24 11044.72 402.48 o 22 3 0 859.64 813.57 99.58 o 23 3 0 6302.59 6737.02 255.30 o 24 3 0 278.77 275.33 84.23 o 0 4 0 1625.56 1877.46 104.08 o 1 4 0 16608.39 17561.21 477.91 o 2 4 0 8028.51 7703.41 186.62 o 3 4 0 4824.34 4172.56 85.69 o 4 4 0 4748.19 5007.26 101.38 o 5 4 0 818.62 853.96 32.18 o 6 4 0 9067.34 9999.67 250.58 o 7 4 0 17994.68 18404.56 304.46 o 8 4 0 33796.87 33992.96 577.86 o 9 4 0 15651.95 15815.00 341.54 o 10 4 0 16161.55 15368.13 314.59 o 11 4 0 9650.34 8929.80 148.69 o 12 4 0 2232.23 2213.02 61.11 o 13 4 0 2993.06 2954.10 74.17 o 14 4 0 2154.48 2339.40 67.41 o 15 4 0 6502.64 6730.53 203.00 o 16 4 0 12958.87 13655.13 303.45 o 17 4 0 5992.85 6314.32 136.46 o 18 4 0 13216.09 13831.91 302.11 o 19 4 0 6033.44 6077.15 215.79 o 20 4 0 2285.86 2263.42 105.09 o 21 4 0 1439.24 1411.57 103.75 o 22 4 0 263.74 316.76 69.13 o 23 4 0 660.66 563.87 79.69 o 24 4 0 1633.98 1687.57 108.59 o 1 5 0 2172.00 2027.51 53.38 o 2 5 0 15265.19 15665.66 300.71 o 3 5 0 4883.44 4893.92 124.35 o 4 5 0 53167.96 54044.72 764.62 o 5 5 0 1097.60 1032.66 75.89 o 6 5 0 48393.76 47196.53 673.76 o 7 5 0 3794.86 3999.53 127.61 o 8 5 0 5374.22 5668.38 128.65 o 9 5 0 5221.87 5534.30 116.85 o 10 5 0 7465.16 7158.67 241.42 o 11 5 0 391.73 414.15 41.01 o 12 5 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