#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211988.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_2211988_Fobs loop_ _publ_author_name 'Kirsten, Leo' 'Steyl, Elizabeth' 'Van der Westhuizen, Jan H.' 'Steyl, Gideon' _publ_section_title ; trans-Carbonylchlorobis[(2-naphthyloxy)diphenylphosphine-\kP]rhodium(I) ; _journal_coeditor_code YM2041 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m20 _journal_page_last m22 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.246 _cell_angle_beta 107.972 _cell_angle_gamma 99.024 _cell_length_a 9.4304 _cell_length_b 10.2266 _cell_length_c 11.0438 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ym2041Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6Llk11_t in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.07 _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' 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 0 0 7059.34 7336.69 86.81 o 3 0 0 4163.14 4271.24 42.54 o 4 0 0 3424.33 3360.97 34.42 o 5 0 0 5907.88 5977.95 71.93 o 6 0 0 705.15 684.76 17.26 o 7 0 0 605.28 592.49 16.36 o 8 0 0 1611.11 1583.60 30.46 o 9 0 0 519.89 513.38 17.29 o 10 0 0 3.42 1.47 3.47 o -11 1 0 1.34 2.73 4.31 o -10 1 0 327.11 310.48 13.03 o -9 1 0 135.50 119.57 8.26 o -8 1 0 2.07 13.88 5.64 o -7 1 0 143.94 146.54 4.31 o -6 1 0 33.25 33.76 2.54 o -5 1 0 87.22 80.14 2.83 o -4 1 0 591.70 597.76 6.66 o -3 1 0 55.16 50.13 1.74 o -2 1 0 4132.94 4258.02 34.33 o -1 1 0 3120.91 3307.26 42.45 o 1 1 0 329.19 359.61 4.68 o 2 1 0 49.96 31.00 1.74 o 3 1 0 2851.81 2906.49 34.57 o 4 1 0 3728.52 3654.58 49.99 o 5 1 0 2976.85 2993.32 42.38 o 6 1 0 1648.97 1592.15 29.15 o 7 1 0 1437.98 1364.05 40.82 o 8 1 0 402.55 389.69 26.72 o 9 1 0 323.34 319.95 12.26 o 10 1 0 385.84 388.19 13.74 o -11 2 0 33.15 41.37 6.12 o -10 2 0 73.43 66.64 6.59 o -9 2 0 670.61 628.28 17.38 o -8 2 0 254.46 253.04 9.14 o -7 2 0 40.17 39.48 2.69 o -6 2 0 724.44 752.56 12.70 o -5 2 0 0.75 2.01 1.06 o -4 2 0 63.74 82.75 2.19 o -3 2 0 134.70 135.73 2.74 o -2 2 0 5975.52 6223.74 70.50 o -1 2 0 1222.72 1333.12 14.31 o 0 2 0 240.45 240.64 5.22 o 1 2 0 9581.23 10143.65 115.60 o 2 2 0 2.33 -0.71 1.45 o 3 2 0 367.24 381.68 9.76 o 4 2 0 542.97 555.75 10.29 o 5 2 0 4.02 9.48 2.02 o 6 2 0 394.07 411.86 12.58 o 7 2 0 10.28 20.49 4.52 o 8 2 0 1255.48 1267.51 27.13 o 9 2 0 138.03 131.70 9.07 o 10 2 0 48.92 50.47 6.32 o -11 3 0 279.99 276.04 23.19 o -10 3 0 956.86 887.06 31.45 o -9 3 0 736.19 764.47 18.74 o -8 3 0 507.57 508.33 13.77 o -7 3 0 828.81 799.37 13.73 o -6 3 0 935.99 923.40 16.28 o -5 3 0 1659.84 1629.44 21.21 o -4 3 0 586.43 585.07 9.01 o -3 3 0 989.55 925.02 21.60 o -2 3 0 9235.35 9923.31 140.92 o -1 3 0 5415.83 5684.86 60.63 o 1 3 0 20.03 11.61 1.78 o 2 3 0 1435.81 1420.66 25.31 o 3 3 0 296.18 266.09 6.74 o 4 3 0 285.75 322.48 7.88 o 5 3 0 98.37 100.77 6.56 o 6 3 0 267.08 259.13 9.69 o 7 3 0 124.52 127.52 7.59 o 8 3 0 0.78 1.98 3.32 o 9 3 0 214.01 194.68 10.27 o -11 4 0 274.75 299.69 19.11 o -10 4 0 253.93 262.67 17.88 o -9 4 0 306.80 344.62 17.83 o -8 4 0 114.51 126.62 10.92 o -7 4 0 397.57 403.52 13.60 o -6 4 0 2535.14 2569.57 36.37 o -5 4 0 1873.12 1850.62 33.38 o -4 4 0 7191.08 7585.18 80.54 o -3 4 0 2611.22 2571.98 65.98 o -2 4 0 1082.23 1045.47 23.32 o -1 4 0 10155.51 10398.19 131.16 o 0 4 0 713.79 681.28 14.93 o 1 4 0 4376.75 4324.29 68.73 o 2 4 0 8255.16 8163.99 125.64 o 3 4 0 1797.97 1752.91 27.93 o 4 4 0 1881.04 1834.71 29.71 o 5 4 0 1367.96 1351.49 24.20 o 6 4 0 369.86 361.86 12.36 o 7 4 0 799.45 811.04 34.80 o 8 4 0 110.21 91.00 8.87 o 9 4 0 38.23 36.05 6.12 o -11 5 0 11.43 17.56 7.80 o -10 5 0 204.95 216.30 15.72 o -9 5 0 61.37 84.21 10.44 o -8 5 0 1092.35 1017.73 32.67 o -7 5 0 90.07 86.91 6.55 o -6 5 0 533.71 546.24 11.05 o -5 5 0 2109.34 2150.77 34.03 o -4 5 0 2.68 1.67 1.42 o -3 5 0 49.79 40.50 2.89 o -2 5 0 699.81 598.37 14.05 o -1 5 0 1872.09 1754.19 31.90 o 0 5 0 1271.59 1247.92 24.65 o 1 5 0 2373.31 2337.63 41.35 o 2 5 0 1707.46 1697.58 34.59 o 3 5 0 1967.57 1927.04 31.10 o 4 5 0 142.96 153.99 8.17 o 5 5 0 213.09 212.41 9.37 o 6 5 0 1724.58 1719.33 34.84 o 7 5 0 777.39 758.67 20.88 o 8 5 0 657.18 674.67 20.27 o -11 6 0 72.10 56.35 11.10 o -10 6 0 319.43 296.57 18.87 o -9 6 0 118.21 96.18 11.47 o -8 6 0 244.31 203.84 14.86 o -7 6 0 1036.08 1009.23 25.03 o -6 6 0 20.05 23.58 3.74 o -5 6 0 1.44 6.24 2.10 o -4 6 0 231.73 213.05 7.05 o -3 6 0 44.18 48.01 4.41 o -2 6 0 1253.00 1333.85 21.81 o -1 6 0 119.91 105.43 7.30 o 0 6 0 56.40 63.71 6.79 o 1 6 0 95.41 101.35 6.61 o 2 6 0 21.66 30.77 4.53 o 3 6 0 1.72 0.31 2.58 o 4 6 0 402.57 422.25 12.11 o 5 6 0 165.45 185.15 9.46 o 6 6 0 203.99 188.67 10.21 o 7 6 0 279.49 277.24 12.87 o -10 7 0 190.29 214.38 27.78 o -9 7 0 352.73 331.94 29.64 o -8 7 0 54.60 47.51 12.65 o -7 7 0 127.62 184.06 19.14 o -6 7 0 1649.03 1633.48 76.86 o -5 7 0 460.13 475.73 10.82 o -4 7 0 7.55 9.04 2.37 o -3 7 0 221.81 235.60 9.38 o -2 7 0 1232.22 1276.53 26.96 o -1 7 0 133.77 145.01 7.89 o 0 7 0 113.94 114.81 7.39 o 1 7 0 5.59 4.01 3.16 o 2 7 0 113.67 109.64 6.21 o 3 7 0 959.55 952.95 20.14 o 4 7 0 1.36 -1.41 2.99 o 5 7 0 45.52 48.99 6.38 o 6 7 0 4.21 6.33 4.58 o 7 7 0 3.77 0.61 5.96 o -10 8 0 737.02 740.46 32.34 o -9 8 0 289.32 274.66 25.94 o -8 8 0 384.47 386.41 29.18 o -7 8 0 654.93 655.71 37.58 o -6 8 0 675.26 714.06 21.69 o -5 8 0 406.79 424.06 15.89 o -4 8 0 666.87 639.07 17.34 o -3 8 0 1218.27 1260.96 27.55 o -2 8 0 2043.66 2042.37 52.16 o -1 8 0 415.79 424.69 14.36 o 0 8 0 678.24 656.09 18.81 o 1 8 0 2536.35 2420.06 47.03 o 2 8 0 221.42 208.20 8.71 o 3 8 0 235.76 231.81 20.81 o 4 8 0 380.59 366.37 13.95 o 5 8 0 227.27 227.78 11.87 o 6 8 0 335.52 363.29 15.51 o -9 9 0 430.19 414.37 32.70 o -8 9 0 43.79 28.34 12.39 o -7 9 0 352.11 351.64 28.93 o -6 9 0 1279.89 1267.76 33.54 o -5 9 0 276.43 301.87 14.10 o -4 9 0 567.78 574.67 41.04 o -3 9 0 2347.58 2159.01 59.96 o -2 9 0 837.82 765.05 21.19 o -1 9 0 377.11 355.12 15.81 o 0 9 0 201.73 225.35 13.34 o 1 9 0 472.07 470.06 13.98 o 2 9 0 2048.71 2070.12 36.61 o 3 9 0 373.78 378.37 14.13 o 4 9 0 249.30 256.78 12.34 o 5 9 0 563.77 594.56 19.95 o -9 10 0 3.07 -5.96 9.81 o -8 10 0 247.29 256.42 27.63 o -7 10 0 426.83 356.89 31.65 o -6 10 0 139.22 138.66 21.14 o -5 10 0 101.01 77.38 17.72 o -4 10 0 6.72 14.87 6.85 o -3 10 0 215.23 232.59 13.64 o -2 10 0 195.53 184.11 13.38 o -1 10 0 13.27 9.13 4.77 o 0 10 0 344.12 346.91 15.01 o 1 10 0 270.02 292.65 15.34 o 2 10 0 254.87 274.85 16.53 o 3 10 0 196.48 177.25 11.56 o -7 11 0 307.20 301.27 31.10 o -6 11 0 5.21 4.21 10.87 o -5 11 0 14.95 7.76 5.46 o -4 11 0 241.88 238.11 14.97 o -3 11 0 74.70 87.60 14.22 o -2 11 0 5.43 15.69 6.88 o -1 11 0 117.55 133.90 12.40 o 0 11 0 63.31 59.74 8.19 o 1 11 0 34.15 49.60 14.67 o 2 11 0 9.11 13.16 7.73 o -5 12 0 559.69 603.56 45.27 o -4 12 0 559.65 518.02 35.47 o -3 12 0 637.83 640.13 25.84 o -2 12 0 74.88 89.73 11.50 o -1 12 0 79.62 82.96 11.36 o 0 -12 1 1.00 14.15 6.50 o 1 -12 1 206.70 219.29 15.72 o 2 -12 1 534.27 541.56 23.44 o 3 -12 1 456.14 440.00 21.06 o 4 -12 1 425.41 404.07 19.95 o 5 -12 1 423.87 501.44 40.66 o 6 -12 1 364.92 430.60 38.97 o -2 -11 1 28.16 22.53 7.14 o -1 -11 1 163.95 171.79 22.03 o 0 -11 1 134.29 113.93 10.17 o 1 -11 1 52.96 57.73 7.67 o 2 -11 1 126.31 116.48 9.78 o 3 -11 1 38.43 47.46 14.79 o 4 -11 1 0.73 3.88 6.56 o 5 -11 1 3.79 -0.41 11.00 o 6 -11 1 1.57 -3.56 8.30 o 7 -11 1 37.89 35.93 15.46 o 8 -11 1 304.43 319.91 32.42 o -4 -10 1 413.81 442.98 16.66 o -3 -10 1 122.26 134.32 9.53 o -2 -10 1 979.71 938.91 23.79 o -1 -10 1 163.10 171.35 11.51 o 0 -10 1 2.22 10.62 4.59 o 1 -10 1 396.84 391.38 34.57 o 2 -10 1 527.97 521.94 17.60 o 3 -10 1 325.29 315.92 13.43 o 4 -10 1 21.76 19.54 5.48 o 5 -10 1 30.26 23.69 6.35 o 6 -10 1 250.11 252.77 26.71 o 7 -10 1 74.24 81.48 18.13 o 8 -10 1 15.22 -1.69 11.02 o 9 -10 1 42.63 81.95 19.22 o -5 -9 1 240.62 261.62 12.79 o -4 -9 1 202.72 191.12 20.87 o -3 -9 1 0.80 1.24 4.68 o -2 -9 1 446.41 427.14 31.67 o -1 -9 1 1165.40 1126.74 36.13 o 0 -9 1 340.00 339.48 13.50 o 1 -9 1 821.47 785.74 21.38 o 2 -9 1 877.38 865.91 22.47 o 3 -9 1 1188.10 1083.12 25.90 o 4 -9 1 539.91 512.12 23.75 o 5 -9 1 400.18 402.80 35.35 o 6 -9 1 624.37 649.59 23.62 o 7 -9 1 1113.59 973.59 50.58 o 8 -9 1 648.29 588.43 38.73 o 9 -9 1 412.68 422.80 33.20 o -6 -8 1 67.70 64.12 7.50 o -5 -8 1 132.31 135.73 10.27 o -4 -8 1 3.11 8.23 3.71 o -3 -8 1 296.88 279.94 24.82 o -2 -8 1 1694.78 1579.40 34.14 o -1 -8 1 799.73 795.52 24.73 o 0 -8 1 326.90 323.20 12.17 o 1 -8 1 458.80 451.52 14.34 o 2 -8 1 445.00 434.95 15.28 o 3 -8 1 670.22 667.93 21.72 o 4 -8 1 435.44 409.69 13.36 o 5 -8 1 695.38 670.09 22.00 o 6 -8 1 2901.69 2839.77 60.77 o 7 -8 1 1041.81 972.15 48.00 o 8 -8 1 168.92 217.65 23.13 o 9 -8 1 640.09 681.42 30.39 o 10 -8 1 534.34 563.56 27.81 o -7 -7 1 293.44 290.18 13.22 o -6 -7 1 7.25 14.00 4.44 o -5 -7 1 42.25 47.55 5.90 o -4 -7 1 476.59 487.85 24.71 o -3 -7 1 1858.98 1833.92 37.15 o -2 -7 1 872.23 868.62 21.44 o -1 -7 1 110.61 115.31 7.21 o 0 -7 1 292.82 292.54 10.70 o 1 -7 1 605.72 609.36 16.27 o 2 -7 1 1587.79 1587.14 33.51 o 3 -7 1 370.66 386.01 12.21 o 4 -7 1 401.05 431.11 12.87 o 5 -7 1 647.57 644.77 16.50 o 6 -7 1 92.08 104.68 8.07 o 7 -7 1 200.19 230.25 19.33 o 8 -7 1 30.86 15.63 9.69 o 9 -7 1 173.35 183.75 15.71 o 10 -7 1 268.95 264.11 19.14 o -8 -6 1 493.46 498.22 17.22 o -7 -6 1 298.00 293.92 17.98 o -6 -6 1 204.83 206.41 11.33 o -5 -6 1 186.97 180.14 8.97 o -4 -6 1 25.58 34.20 5.02 o -3 -6 1 1343.97 1343.70 28.11 o -2 -6 1 718.14 682.53 17.26 o -1 -6 1 277.69 301.31 10.29 o 0 -6 1 681.08 634.41 15.86 o 1 -6 1 1008.92 976.26 16.79 o 2 -6 1 1412.50 1411.93 31.83 o 3 -6 1 919.44 977.23 20.85 o 4 -6 1 294.81 318.96 10.17 o 5 -6 1 233.94 227.52 7.73 o 6 -6 1 113.85 122.32 7.60 o 7 -6 1 53.62 57.01 10.02 o 8 -6 1 339.18 349.92 19.01 o 9 -6 1 101.00 112.03 12.39 o 10 -6 1 41.30 29.93 8.70 o -9 -5 1 253.06 296.14 13.34 o -8 -5 1 392.60 454.55 15.57 o -7 -5 1 380.74 383.13 13.44 o -6 -5 1 148.09 144.17 10.29 o -5 -5 1 512.18 505.77 14.33 o -4 -5 1 1425.93 1391.66 28.23 o -3 -5 1 2493.06 2435.90 64.03 o -2 -5 1 77.51 82.62 6.16 o -1 -5 1 63.82 89.28 5.36 o 0 -5 1 1753.99 1660.93 30.42 o 1 -5 1 2907.30 2891.48 48.44 o 2 -5 1 7.70 2.18 2.33 o 3 -5 1 242.95 323.55 22.64 o 4 -5 1 1727.73 1769.12 35.99 o 5 -5 1 2605.99 2618.68 38.41 o 6 -5 1 601.18 598.59 11.13 o 7 -5 1 1.77 2.71 2.87 o 8 -5 1 641.62 589.64 23.70 o 9 -5 1 817.09 754.81 28.66 o 10 -5 1 82.87 76.53 11.21 o 11 -5 1 17.26 17.19 8.16 o -9 -4 1 209.57 199.24 10.38 o -8 -4 1 30.68 39.33 5.40 o -7 -4 1 145.56 135.60 7.85 o -6 -4 1 1674.82 1672.05 32.39 o -5 -4 1 1961.23 2032.35 29.34 o -4 -4 1 927.55 910.29 17.51 o -3 -4 1 701.27 615.07 13.79 o -2 -4 1 13.13 7.44 3.53 o -1 -4 1 2979.83 2994.00 41.92 o 0 -4 1 6673.33 6773.12 123.55 o 1 -4 1 2849.73 2974.53 56.38 o 2 -4 1 4992.17 5145.56 61.09 o 3 -4 1 414.59 359.22 8.74 o 4 -4 1 1047.57 1044.27 14.04 o 5 -4 1 2047.87 2033.52 26.92 o 6 -4 1 1110.48 1101.42 18.59 o 7 -4 1 535.81 524.71 13.67 o 8 -4 1 724.25 689.23 40.60 o 9 -4 1 748.36 721.96 28.70 o 10 -4 1 471.65 556.67 34.11 o 11 -4 1 710.69 704.48 30.06 o -10 -3 1 0.41 -6.46 3.23 o -9 -3 1 246.66 245.95 10.86 o -8 -3 1 340.54 319.55 11.93 o -7 -3 1 59.91 68.50 5.55 o -6 -3 1 62.79 74.99 4.82 o -5 -3 1 16.42 22.00 2.65 o -4 -3 1 1566.76 1606.39 25.56 o -3 -3 1 427.78 416.29 9.30 o -2 -3 1 147.80 138.03 4.28 o -1 -3 1 14178.74 14545.59 169.41 o 0 -3 1 9149.00 9762.30 120.02 o 1 -3 1 4064.40 4317.05 63.00 o 2 -3 1 9.96 18.41 2.27 o 3 -3 1 127.79 109.97 4.40 o 4 -3 1 4481.20 4634.00 56.44 o 5 -3 1 1793.23 1773.59 23.56 o 6 -3 1 714.79 705.80 11.61 o 7 -3 1 724.95 743.49 16.87 o 8 -3 1 835.52 813.15 19.37 o 9 -3 1 699.50 693.22 18.28 o 10 -3 1 37.45 45.07 5.86 o 11 -3 1 52.89 60.98 7.48 o -10 -2 1 316.60 319.26 12.39 o -9 -2 1 239.34 236.52 13.52 o -8 -2 1 429.31 441.84 13.04 o -7 -2 1 138.76 139.25 12.65 o -6 -2 1 297.66 303.59 8.49 o -5 -2 1 38.06 32.63 2.63 o -4 -2 1 491.62 503.69 11.04 o -3 -2 1 595.53 644.16 14.91 o -2 -2 1 0.45 0.35 1.12 o -1 -2 1 6912.67 7307.22 71.61 o 0 -2 1 3042.48 2859.35 31.31 o 1 -2 1 2366.16 2578.09 29.45 o 2 -2 1 747.43 741.07 9.38 o 3 -2 1 2012.68 2087.83 21.55 o 4 -2 1 2364.80 2388.64 29.86 o 5 -2 1 35.39 44.05 2.57 o 6 -2 1 33.09 35.46 2.57 o 7 -2 1 256.77 258.24 7.23 o 8 -2 1 91.71 106.84 10.79 o 9 -2 1 0.55 3.07 3.75 o 10 -2 1 220.15 202.40 11.13 o 11 -2 1 88.77 79.83 8.25 o -11 -1 1 472.28 453.15 14.96 o -10 -1 1 909.37 900.19 25.35 o -9 -1 1 411.25 401.75 12.54 o -8 -1 1 1114.71 1095.97 24.16 o -7 -1 1 2072.69 2060.04 34.81 o -6 -1 1 609.48 610.80 12.21 o -5 -1 1 1612.92 1591.75 24.08 o -4 -1 1 1950.11 1883.04 21.33 o -3 -1 1 104.76 91.72 2.39 o -2 -1 1 471.97 425.51 5.23 o -1 -1 1 678.81 772.41 9.24 o 0 -1 1 1430.41 1650.70 22.70 o 1 -1 1 80.61 54.75 2.23 o 2 -1 1 0.70 -0.57 0.96 o 3 -1 1 1618.65 1697.25 19.63 o 4 -1 1 1037.68 1002.30 14.86 o 5 -1 1 21.65 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