#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208792.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_2208792_Fobs loop_ _publ_author_name 'Janse van Rensburg, J. Marthinus' 'Roodt, Andreas' 'Muller, Alfred' _publ_section_title ; Carbonyl(cyclohexyldiphenylphosphine)(8-hydroxyquinolinato)rhodium(I) ; _journal_coeditor_code BI2004 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1040 _journal_page_last m1042 _journal_volume 62 _journal_year 2006 _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 90.995 _cell_angle_gamma 90.000 _cell_length_a 10.5590 _cell_length_b 13.2960 _cell_length_c 17.6580 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file bi2004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.45 _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 3262.69 3950.11 83.49 o 4 0 0 111.20 104.22 11.59 o 6 0 0 1871.98 2141.73 50.28 o 8 0 0 10954.55 11014.49 240.31 o 10 0 0 52.38 57.57 48.66 o 12 0 0 1686.47 1576.65 117.85 o 1 1 0 706.30 812.11 14.23 o 2 1 0 7448.60 7904.37 100.79 o 3 1 0 5191.42 5730.18 88.10 o 4 1 0 5944.45 6131.77 75.05 o 5 1 0 13.12 -0.20 7.45 o 6 1 0 18938.14 20190.24 237.49 o 7 1 0 126.31 147.16 15.18 o 8 1 0 1292.64 1325.27 35.42 o 9 1 0 602.54 636.70 37.06 o 10 1 0 132.48 152.25 46.02 o 11 1 0 164.10 124.64 41.76 o 12 1 0 8.51 29.39 45.15 o 13 1 0 0.23 59.13 52.81 o 0 2 0 4269.90 4882.21 142.98 o 1 2 0 5972.84 5902.60 105.52 o 2 2 0 69936.12 70436.17 1128.39 o 3 2 0 1493.12 1714.48 29.30 o 4 2 0 14.10 -0.43 7.66 o 5 2 0 662.46 667.45 22.04 o 6 2 0 373.89 366.59 21.36 o 7 2 0 200.12 220.62 16.30 o 8 2 0 631.21 634.31 32.20 o 9 2 0 978.58 915.72 46.98 o 10 2 0 2486.90 2577.90 75.25 o 11 2 0 273.68 219.72 44.61 o 12 2 0 512.84 540.08 58.08 o 13 2 0 0.03 11.22 51.43 o 1 3 0 12457.98 12786.74 160.89 o 2 3 0 18080.92 18170.54 206.49 o 3 3 0 13121.89 13726.67 174.46 o 4 3 0 22698.04 23645.38 296.21 o 5 3 0 7764.77 8149.89 110.44 o 6 3 0 1269.65 1194.46 30.35 o 7 3 0 178.58 181.83 16.16 o 8 3 0 1307.42 1335.40 42.27 o 9 3 0 1191.27 1177.44 57.03 o 10 3 0 94.08 97.57 28.26 o 11 3 0 437.65 452.35 51.35 o 12 3 0 124.46 157.59 47.48 o 13 3 0 110.77 100.86 52.49 o 0 4 0 45183.52 45192.75 877.23 o 1 4 0 0.10 9.02 12.50 o 2 4 0 18905.54 19251.75 240.93 o 3 4 0 5501.31 5808.26 78.77 o 4 4 0 1295.74 1311.03 27.93 o 5 4 0 2959.52 2921.40 48.72 o 6 4 0 712.24 779.23 29.31 o 7 4 0 489.97 525.82 27.31 o 8 4 0 843.09 815.31 36.79 o 9 4 0 171.82 173.56 24.14 o 10 4 0 1896.03 1823.64 64.74 o 11 4 0 11.88 35.56 32.46 o 12 4 0 349.47 327.64 53.35 o 13 4 0 74.73 80.05 59.30 o 1 5 0 6592.98 6582.28 102.32 o 2 5 0 5082.84 5052.99 70.63 o 3 5 0 1573.62 1555.98 26.83 o 4 5 0 12771.53 12332.70 146.15 o 5 5 0 576.11 660.20 23.83 o 6 5 0 1638.94 1744.83 39.51 o 7 5 0 196.16 187.20 20.60 o 8 5 0 1601.46 1700.18 48.91 o 9 5 0 676.24 659.43 34.65 o 10 5 0 5.04 -19.82 28.63 o 11 5 0 394.95 342.71 52.88 o 12 5 0 332.48 324.48 83.63 o 13 5 0 127.82 71.11 78.99 o 0 6 0 6009.40 6131.18 136.15 o 1 6 0 732.04 707.19 24.72 o 2 6 0 13153.50 13534.80 197.39 o 3 6 0 1977.40 2026.68 34.53 o 4 6 0 149.38 160.34 11.97 o 5 6 0 1989.88 1976.73 46.65 o 6 6 0 736.73 726.39 33.83 o 7 6 0 1640.27 1639.23 46.81 o 8 6 0 97.50 94.53 22.12 o 9 6 0 63.09 58.57 23.91 o 10 6 0 1095.62 1171.23 51.72 o 11 6 0 25.44 -34.85 34.04 o 12 6 0 160.30 202.43 42.48 o 13 6 0 90.83 91.49 57.22 o 1 7 0 11657.09 11691.25 173.28 o 2 7 0 557.99 459.44 22.59 o 3 7 0 200.89 213.10 12.83 o 4 7 0 822.50 826.42 21.28 o 5 7 0 977.28 959.97 29.33 o 6 7 0 206.21 216.71 21.54 o 7 7 0 683.26 718.67 36.88 o 8 7 0 326.07 324.31 43.03 o 9 7 0 575.56 558.19 47.14 o 10 7 0 111.14 81.42 28.11 o 11 7 0 440.16 518.37 46.31 o 12 7 0 41.42 30.06 41.68 o 0 8 0 2963.13 2889.22 81.97 o 1 8 0 2350.69 2249.43 48.82 o 2 8 0 751.41 706.38 47.62 o 3 8 0 3137.59 3087.85 52.64 o 4 8 0 174.01 201.93 13.13 o 5 8 0 5468.52 5276.83 92.73 o 6 8 0 40.74 70.00 19.45 o 7 8 0 1961.25 1922.41 52.77 o 8 8 0 300.18 329.21 28.99 o 9 8 0 38.95 30.26 25.46 o 10 8 0 85.30 56.43 29.50 o 11 8 0 26.43 -74.59 37.30 o 12 8 0 46.24 93.22 46.35 o 1 9 0 6971.71 6709.85 111.22 o 2 9 0 1128.66 1125.34 38.01 o 3 9 0 1667.09 1675.22 44.47 o 4 9 0 75.42 53.25 20.60 o 5 9 0 291.17 275.19 32.82 o 6 9 0 727.76 713.91 40.29 o 7 9 0 528.37 611.98 38.68 o 8 9 0 0.57 3.58 28.31 o 9 9 0 924.55 947.00 53.75 o 10 9 0 0.33 -4.60 35.55 o 11 9 0 529.53 498.16 59.72 o 0 10 0 1537.77 1412.09 60.39 o 1 10 0 822.97 833.96 40.81 o 2 10 0 239.59 252.18 23.40 o 3 10 0 1998.00 1952.23 50.17 o 4 10 0 73.02 54.18 31.89 o 5 10 0 1797.13 1647.30 74.50 o 6 10 0 39.11 -7.09 32.86 o 7 10 0 1004.10 866.29 59.58 o 8 10 0 294.76 322.13 49.17 o 9 10 0 141.49 97.26 44.80 o 10 10 0 32.64 52.93 47.18 o 11 10 0 19.23 68.63 54.36 o 1 11 0 3745.44 3732.38 117.26 o 2 11 0 0.53 -15.78 20.46 o 3 11 0 1495.43 1416.59 56.93 o 4 11 0 119.66 151.09 36.82 o 5 11 0 7.31 15.69 53.61 o 6 11 0 3.66 -16.64 35.69 o 7 11 0 191.28 215.35 44.59 o 8 11 0 0.07 43.40 56.06 o 9 11 0 412.85 340.66 55.20 o 10 11 0 4.91 20.81 51.18 o 0 12 0 165.14 138.89 35.45 o 1 12 0 83.38 78.67 25.41 o 2 12 0 0.05 -21.94 21.55 o 3 12 0 2472.11 2478.55 92.57 o 4 12 0 11.75 -3.39 35.88 o 5 12 0 1695.49 1693.94 82.29 o 6 12 0 20.15 14.52 38.82 o 7 12 0 464.14 422.71 53.87 o 8 12 0 0.09 -39.79 46.82 o 9 12 0 162.60 164.51 85.26 o 10 12 0 12.44 -0.84 57.52 o 1 13 0 1349.77 1417.16 50.42 o 2 13 0 37.10 21.51 24.28 o 3 13 0 1359.85 1296.92 73.13 o 4 13 0 418.19 346.40 63.45 o 5 13 0 16.68 -32.08 41.21 o 6 13 0 72.34 8.30 79.94 o 7 13 0 9.63 -33.09 46.94 o 8 13 0 0.25 62.99 52.84 o 9 13 0 359.79 391.50 65.11 o 0 14 0 295.06 283.09 43.72 o 1 14 0 121.23 117.89 37.94 o 2 14 0 99.54 92.28 32.43 o 3 14 0 995.18 984.01 69.60 o 4 14 0 5.74 -8.54 42.06 o 5 14 0 637.96 678.59 63.19 o 6 14 0 0.23 -12.69 47.31 o 7 14 0 265.76 224.22 55.62 o 8 14 0 5.33 -45.20 53.39 o 1 15 0 697.10 713.59 52.58 o 2 15 0 105.09 136.02 46.49 o 3 15 0 526.61 605.69 60.47 o 4 15 0 83.85 43.18 47.26 o 5 15 0 14.20 6.66 49.67 o 6 15 0 284.89 291.89 58.43 o 7 15 0 96.24 119.26 59.32 o 0 16 0 719.86 798.80 94.20 o 1 16 0 18.52 -12.55 48.65 o 2 16 0 55.25 125.39 51.25 o 3 16 0 358.53 381.82 60.94 o 4 16 0 27.61 27.35 67.60 o 5 16 0 155.99 163.14 59.48 o 1 17 0 249.04 382.98 62.55 o 2 17 0 168.10 187.92 60.51 o 3 17 0 25.19 32.57 59.04 o -13 0 1 236.29 170.51 79.37 o -11 0 1 2.91 21.20 54.32 o -9 0 1 52.83 40.90 29.07 o -7 0 1 17324.73 17637.98 294.27 o -5 0 1 7083.15 7055.54 122.72 o -3 0 1 4704.06 4948.93 85.74 o -1 0 1 1571.41 1471.14 27.55 o 1 0 1 30475.94 31878.55 629.87 o 3 0 1 5126.91 5626.17 96.21 o 5 0 1 5557.21 5765.52 130.72 o 7 0 1 4533.18 4707.68 91.59 o 9 0 1 1137.37 1147.12 86.69 o 11 0 1 63.54 6.64 57.34 o 13 0 1 1387.94 1405.99 121.77 o -13 1 1 1050.99 974.21 75.91 o -12 1 1 39.41 -28.24 64.55 o -11 1 1 617.73 624.56 55.12 o -10 1 1 307.44 305.01 32.65 o -9 1 1 583.95 590.36 32.13 o -8 1 1 615.35 736.68 34.15 o -7 1 1 622.57 669.69 26.07 o -6 1 1 433.79 470.46 20.02 o -5 1 1 5171.97 5195.60 66.47 o -4 1 1 1208.63 1313.29 22.98 o -3 1 1 16730.84 17556.95 219.86 o -2 1 1 24695.92 25663.28 354.84 o -1 1 1 36513.25 37049.32 461.73 o 0 1 1 3.24 1.83 3.69 o 1 1 1 11757.70 12409.69 200.04 o 2 1 1 8032.20 8834.15 195.41 o 3 1 1 111.32 121.23 7.07 o 4 1 1 68.29 87.15 7.81 o 5 1 1 440.17 569.67 17.23 o 6 1 1 138.53 134.08 11.13 o 7 1 1 4163.81 4405.55 77.92 o 8 1 1 583.15 650.07 27.03 o 9 1 1 1799.54 1894.43 60.07 o 10 1 1 0.02 24.14 33.54 o 11 1 1 516.50 633.13 56.58 o 12 1 1 43.38 73.56 99.18 o 13 1 1 194.18 75.14 117.21 o -13 2 1 68.90 53.85 51.77 o -12 2 1 6.68 -58.57 63.94 o -11 2 1 259.82 192.69 73.83 o -10 2 1 665.89 662.03 55.33 o -9 2 1 1589.51 1732.34 58.15 o -8 2 1 885.46 840.68 30.49 o -7 2 1 2163.40 2281.27 53.06 o -6 2 1 1220.58 1333.36 31.48 o -5 2 1 3070.96 2842.36 46.74 o -4 2 1 9.60 13.82 7.99 o -3 2 1 1514.25 1590.02 28.52 o -2 2 1 28687.65 29029.07 358.44 o -1 2 1 1272.91 1318.13 17.74 o 0 2 1 629.09 630.38 19.71 o 1 2 1 11254.86 11516.19 145.83 o 2 2 1 5030.99 5256.54 77.65 o 3 2 1 5708.85 5847.42 107.04 o 4 2 1 5276.46 5632.14 69.78 o 5 2 1 6095.71 5971.10 76.49 o 6 2 1 785.76 855.36 21.94 o 7 2 1 668.50 677.68 26.81 o 8 2 1 6.85 17.72 17.55 o 9 2 1 60.82 68.21 25.17 o 10 2 1 399.59 535.37 38.50 o 11 2 1 648.13 678.20 83.79 o 12 2 1 65.56 41.33 48.63 o 13 2 1 682.15 627.27 117.02 o -13 3 1 335.47 289.49 57.36 o -12 3 1 114.60 197.52 47.66 o -11 3 1 1343.01 1281.38 75.31 o -10 3 1 123.52 157.62 30.36 o -9 3 1 1292.24 1338.91 52.81 o -8 3 1 772.75 828.67 42.49 o -7 3 1 22.66 5.10 13.32 o -6 3 1 1523.95 1591.26 48.74 o -5 3 1 10188.28 10310.30 147.15 o -4 3 1 3272.43 3069.60 47.92 o -3 3 1 29923.53 30083.20 372.97 o -2 3 1 357.19 384.65 11.63 o -1 3 1 7115.36 7094.07 128.10 o 0 3 1 2625.66 2476.01 41.09 o 1 3 1 729.82 736.81 22.01 o 2 3 1 5580.96 5664.45 118.24 o 3 3 1 118.02 136.56 10.73 o 4 3 1 10556.44 10912.17 141.90 o 5 3 1 165.88 176.24 13.63 o 6 3 1 22.98 18.98 11.31 o 7 3 1 622.16 626.33 30.92 o 8 3 1 430.01 474.85 32.57 o 9 3 1 1609.32 1645.93 48.81 o 10 3 1 1.59 7.59 28.54 o 11 3 1 719.16 683.50 57.71 o 12 3 1 219.30 146.12 47.16 o 13 3 1 3.91 -31.64 52.04 o -13 4 1 53.62 105.19 53.53 o -12 4 1 36.48 52.01 76.20 o -11 4 1 76.91 78.30 32.63 o -10 4 1 439.27 430.75 38.35 o -9 4 1 852.79 927.82 40.09 o -8 4 1 540.67 521.69 28.45 o -7 4 1 917.23 905.73 30.49 o -6 4 1 83.14 68.56 14.99 o -5 4 1 8430.12 8436.42 115.06 o -4 4 1 5104.11 5019.30 72.04 o -3 4 1 17288.19 18052.87 215.19 o -2 4 1 17788.37 17733.74 187.86 o -1 4 1 854.86 830.92 22.86 o 0 4 1 11409.21 11728.56 173.10 o 1 4 1 3403.70 3449.86 53.56 o 2 4 1 19.57 50.13 12.36 o 3 4 1 20939.03 21583.31 269.69 o 4 4 1 1022.11 1204.84 29.22 o 5 4 1 2668.31 2597.06 44.65 o 6 4 1 104.18 95.15 16.61 o 7 4 1 85.32 53.66 17.75 o 8 4 1 745.48 762.49 35.75 o 9 4 1 113.40 89.75 22.63 o 10 4 1 609.65 648.38 43.55 o 11 4 1 1141.89 1145.32 59.14 o 12 4 1 24.22 -20.99 48.70 o 13 4 1 322.65 308.09 86.73 o -13 5 1 103.13 14.06 56.47 o -12 5 1 1.67 -17.86 38.75 o -11 5 1 1174.23 1102.65 63.50 o -10 5 1 350.35 259.87 34.89 o -9 5 1 551.96 549.12 31.57 o -8 5 1 662.63 659.95 33.50 o -7 5 1 656.68 697.27 33.14 o -6 5 1 1199.11 1199.70 57.84 o -5 5 1 221.72 252.88 15.43 o -4 5 1 4795.42 4613.33 61.21 o -3 5 1 13047.64 12876.38 139.72 o -2 5 1 2324.98 2444.51 39.49 o -1 5 1 8755.18 8893.81 151.11 o 0 5 1 1496.94 1461.74 48.92 o 1 5 1 3054.47 2946.31 51.60 o 2 5 1 11810.19 11936.29 153.51 o 3 5 1 7229.15 7478.41 90.78 o 4 5 1 4807.58 4965.25 80.40 o 5 5 1 882.69 801.16 32.29 o 6 5 1 782.64 831.63 33.67 o 7 5 1 382.71 395.69 25.60 o 8 5 1 136.92 149.32 26.36 o 9 5 1 1823.84 1882.31 54.80 o 10 5 1 50.61 69.93 30.37 o 11 5 1 455.05 561.92 45.12 o 12 5 1 371.22 341.16 53.41 o 13 5 1 35.62 75.74 56.87 o -13 6 1 9.49 -9.05 54.92 o -12 6 1 698.99 687.47 53.05 o -11 6 1 17.75 -43.02 34.39 o -10 6 1 166.72 182.13 34.45 o -9 6 1 772.91 845.43 40.06 o -8 6 1 170.80 215.79 34.23 o -7 6 1 988.95 948.23 38.19 o -6 6 1 701.87 747.02 28.50 o -5 6 1 4711.89 4593.90 70.86 o -4 6 1 6127.49 6189.01 79.55 o -3 6 1 1675.08 1572.53 26.70 o -2 6 1 9388.98 9280.27 123.07 o -1 6 1 4306.93 4401.02 83.90 o 0 6 1 3739.59 3448.44 60.48 o 1 6 1 1581.38 1561.12 35.74 o 2 6 1 1718.81 1613.49 35.46 o 3 6 1 4533.46 4128.43 61.51 o 4 6 1 254.33 261.43 14.16 o 5 6 1 1039.59 976.30 27.96 o 6 6 1 549.92 600.04 30.18 o 7 6 1 195.82 216.09 22.42 o 8 6 1 870.84 839.42 39.84 o 9 6 1 0.35 -21.52 22.79 o 10 6 1 162.03 132.08 28.08 o 11 6 1 640.01 662.22 47.40 o 12 6 1 208.35 250.75 51.46 o 13 6 1 22.51 14.22 56.20 o -12 7 1 66.06 21.80 41.77 o -11 7 1 240.50 257.38 40.72 o -10 7 1 0.57 -10.27 27.52 o -9 7 1 44.00 63.06 24.77 o -8 7 1 1271.53 1272.65 51.51 o -7 7 1 1.04 -2.73 19.11 o -6 7 1 4848.14 4501.43 105.11 o -5 7 1 742.12 769.98 27.52 o -4 7 1 1480.14 1483.89 30.46 o -3 7 1 2047.97 1948.68 41.36 o -2 7 1 3585.53 3552.10 55.58 o -1 7 1 2489.02 2457.48 49.67 o 0 7 1 6373.90 6465.10 103.02 o 1 7 1 2616.97 2605.55 51.52 o 2 7 1 6388.83 6172.81 99.17 o 3 7 1 25.50 17.78 15.27 o 4 7 1 991.19 894.24 23.08 o 5 7 1 175.53 139.42 18.19 o 6 7 1 2212.91 2227.15 70.77 o 7 7 1 60.53 44.98 19.84 o 8 7 1 0.12 -18.76 20.92 o 9 7 1 895.24 881.12 41.75 o 10 7 1 43.51 43.33 27.72 o 11 7 1 292.67 249.09 39.95 o 12 7 1 60.03 59.83 42.58 o -12 8 1 391.42 409.52 87.60 o -11 8 1 32.05 -0.43 37.64 o -10 8 1 81.23 53.59 29.32 o -9 8 1 114.83 95.82 26.67 o -8 8 1 1665.81 1569.87 50.34 o -7 8 1 436.77 480.11 43.20 o -6 8 1 148.39 173.44 25.39 o -5 8 1 1606.23 1658.58 39.37 o -4 8 1 2647.93 2612.96 43.39 o -3 8 1 21.33 22.13 16.01 o -2 8 1 9732.06 9797.24 132.59 o -1 8 1 0.81 -6.82 13.58 o 0 8 1 15137.90 14914.35 219.32 o 1 8 1 1617.91 1521.67 39.69 o 2 8 1 116.16 113.59 16.20 o 3 8 1 859.69 926.90 44.05 o 4 8 1 411.31 446.97 17.50 o 5 8 1 160.93 179.07 20.64 o 6 8 1 1334.16 1309.62 43.88 o 7 8 1 53.35 48.37 20.76 o 8 8 1 1524.89 1466.91 49.82 o 9 8 1 45.94 56.10 25.76 o 10 8 1 308.21 275.65 33.31 o 11 8 1 7.25 -7.79 37.29 o 12 8 1 386.53 323.15 49.66 o -11 9 1 69.20 90.14 49.85 o -10 9 1 217.33 211.24 39.32 o -9 9 1 100.63 26.93 32.44 o -8 9 1 1004.60 872.01 50.70 o -7 9 1 137.22 146.72 30.19 o -6 9 1 2600.50 2654.90 74.24 o -5 9 1 254.14 286.33 37.91 o -4 9 1 1379.75 1364.61 40.45 o -3 9 1 297.61 318.33 44.39 o -2 9 1 658.91 634.87 32.77 o -1 9 1 2021.87 1972.02 48.78 o 0 9 1 1523.93 1512.37 41.96 o 1 9 1 1232.44 1189.47 38.05 o 2 9 1 4827.74 4644.93 83.72 o 3 9 1 305.93 312.31 22.66 o 4 9 1 1789.61 1846.63 46.60 o 5 9 1 133.59 129.05 21.28 o 6 9 1 1485.09 1518.57 85.70 o 7 9 1 715.96 738.30 42.33 o 8 9 1 3.48 35.61 24.87 o 9 9 1 11.09 31.04 31.80 o 10 9 1 3.54 14.79 44.60 o 11 9 1 22.52 33.31 50.50 o -11 10 1 12.75 3.00 59.34 o -10 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