#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227989.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_2227989_Fobs loop_ _publ_author_name 'Burgoyne, Andrew R.' 'Meijboom, Reinout' 'Muller, Alfred' 'Omondi, Bernard O.' _publ_section_title ; trans-Carbonylchloridobis[tris(4-chlorophenyl)phosphane]rhodium(I) acetone monosolvate ; _journal_coeditor_code SI2294 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1380 _journal_page_last m1381 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.631 _cell_angle_beta 81.742 _cell_angle_gamma 68.537 _cell_length_a 10.6130 _cell_length_b 12.7970 _cell_length_c 16.7470 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7477 _[local]_cod_data_source_file si2294Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_10bo_ab1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.99 _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 1539.28 1699.33 33.23 o 2 0 0 6602.11 7264.14 109.29 o 3 0 0 42430.56 44694.79 773.57 o 4 0 0 15.52 6.17 2.07 o 5 0 0 1341.88 1484.89 21.02 o 6 0 0 1329.91 1205.79 20.05 o 7 0 0 2082.77 2045.64 34.02 o 8 0 0 150.61 141.86 5.52 o 9 0 0 1446.13 1424.11 31.39 o 10 0 0 313.81 335.31 12.32 o 11 0 0 12.38 4.36 4.71 o 12 0 0 19.62 10.54 5.59 o 13 0 0 221.81 300.59 15.21 o -12 1 0 139.38 132.64 12.92 o -11 1 0 112.23 125.18 9.05 o -10 1 0 3.21 10.29 5.05 o -9 1 0 495.82 494.10 11.60 o -8 1 0 219.46 240.57 7.36 o -7 1 0 341.69 312.64 7.91 o -6 1 0 1589.99 1619.62 31.37 o -5 1 0 4211.17 4208.94 75.62 o -4 1 0 700.31 768.32 13.01 o -3 1 0 516.17 500.44 8.87 o -2 1 0 4902.50 4981.51 65.55 o -1 1 0 6233.73 6528.83 96.45 o 0 1 0 5573.90 5760.43 96.25 o 1 1 0 17952.81 19250.76 232.52 o 2 1 0 1306.61 1435.12 30.30 o 3 1 0 1180.67 1224.33 19.71 o 4 1 0 767.43 777.61 13.60 o 5 1 0 9061.50 9186.03 139.20 o 6 1 0 62.51 41.34 3.55 o 7 1 0 207.60 224.00 5.99 o 8 1 0 540.49 498.36 10.78 o 9 1 0 579.31 588.26 16.20 o 10 1 0 0.77 3.16 4.50 o 11 1 0 297.36 302.57 12.03 o 12 1 0 7.62 4.18 6.42 o 13 1 0 192.73 209.54 14.25 o -12 2 0 669.40 703.54 21.09 o -11 2 0 246.17 222.61 11.55 o -10 2 0 98.45 95.45 7.78 o -9 2 0 28.22 23.62 7.08 o -8 2 0 118.28 104.00 5.30 o -7 2 0 1321.56 1318.87 23.52 o -6 2 0 1334.86 1284.57 25.85 o -5 2 0 3181.32 3337.53 60.81 o -4 2 0 5943.14 6079.79 128.32 o -3 2 0 5.16 4.29 1.46 o -2 2 0 9886.82 10838.63 336.19 o -1 2 0 20968.01 22285.19 380.31 o 0 2 0 795.37 868.38 18.94 o 1 2 0 13.25 13.94 1.13 o 2 2 0 21222.23 22796.54 301.44 o 3 2 0 12393.06 13565.80 178.70 o 4 2 0 6170.87 6497.07 96.47 o 5 2 0 5094.35 5184.82 90.15 o 6 2 0 4.65 0.29 1.92 o 7 2 0 309.95 307.01 7.20 o 8 2 0 1738.00 1664.50 25.18 o 9 2 0 1521.89 1512.80 27.28 o 10 2 0 379.70 349.40 26.48 o 11 2 0 365.03 373.30 16.16 o 12 2 0 402.79 405.00 17.96 o 13 2 0 0.39 6.45 6.69 o -12 3 0 2089.89 2253.07 60.58 o -11 3 0 221.90 237.56 11.76 o -10 3 0 1075.58 1086.31 26.72 o -9 3 0 1039.31 1073.28 22.51 o -8 3 0 47.74 51.41 4.31 o -7 3 0 99.06 93.84 5.23 o -6 3 0 1027.57 1008.00 21.35 o -5 3 0 154.01 132.22 6.28 o -4 3 0 561.85 558.93 11.59 o -3 3 0 101.45 54.71 3.18 o -2 3 0 544.61 685.32 13.45 o -1 3 0 16043.95 18034.66 264.42 o 0 3 0 615.87 731.06 13.70 o 1 3 0 14380.36 15183.26 322.58 o 2 3 0 5692.08 5652.00 73.24 o 3 3 0 1686.32 1746.77 24.29 o 4 3 0 282.79 199.52 4.04 o 5 3 0 10542.37 11268.16 137.48 o 6 3 0 330.79 296.67 5.21 o 7 3 0 1788.35 1703.09 25.03 o 8 3 0 4542.92 4608.99 63.89 o 9 3 0 2855.28 2945.10 80.99 o 10 3 0 30.60 26.89 5.09 o 11 3 0 105.35 121.05 10.40 o 12 3 0 373.62 383.53 23.22 o 13 3 0 116.85 118.92 11.78 o -11 4 0 1101.19 1157.15 51.01 o -10 4 0 50.46 35.79 8.00 o -9 4 0 22.56 18.38 4.10 o -8 4 0 864.35 831.67 21.05 o -7 4 0 47.31 44.93 4.10 o -6 4 0 153.97 144.80 8.01 o -5 4 0 211.28 203.84 8.47 o -4 4 0 48.61 55.59 3.44 o -3 4 0 6088.11 6171.26 91.41 o -2 4 0 1545.69 1728.54 32.80 o -1 4 0 3285.36 3583.06 58.90 o 0 4 0 12127.68 13095.24 221.15 o 1 4 0 3339.64 3462.32 59.76 o 2 4 0 4171.28 4112.50 60.60 o 3 4 0 29674.95 30194.91 388.63 o 4 4 0 2752.11 2592.45 34.79 o 5 4 0 1733.51 1817.41 29.28 o 6 4 0 2058.90 1892.74 30.64 o 7 4 0 4999.36 4762.30 73.65 o 8 4 0 958.51 934.77 15.36 o 9 4 0 146.10 137.58 5.02 o 10 4 0 3479.04 3692.62 70.39 o 11 4 0 21.79 15.64 4.99 o 12 4 0 62.89 70.60 15.04 o 13 4 0 823.61 845.91 28.62 o -11 5 0 204.03 232.34 15.44 o -10 5 0 2395.31 2416.81 64.16 o -9 5 0 37.17 35.08 5.31 o -8 5 0 1162.48 1162.03 26.23 o -7 5 0 814.87 824.25 17.45 o -6 5 0 110.04 99.28 5.73 o -5 5 0 31.10 30.26 3.90 o -4 5 0 1814.14 1702.47 31.94 o -3 5 0 349.65 403.42 11.52 o -2 5 0 45.22 23.86 3.11 o -1 5 0 46.31 36.13 2.32 o 0 5 0 1263.67 1362.36 49.44 o 1 5 0 3536.58 3981.41 116.72 o 2 5 0 12943.21 13550.79 232.44 o 3 5 0 799.06 746.64 11.13 o 4 5 0 3110.08 3291.83 40.20 o 5 5 0 11300.17 11704.69 152.05 o 6 5 0 2020.05 2190.87 35.31 o 7 5 0 2731.40 2917.65 46.41 o 8 5 0 8892.54 8618.18 131.52 o 9 5 0 4888.17 4608.67 72.32 o 10 5 0 807.59 886.73 21.73 o 11 5 0 1087.77 999.95 30.41 o 12 5 0 721.18 679.27 22.90 o 13 5 0 232.12 300.16 24.20 o 14 5 0 14.81 1.96 10.46 o -10 6 0 25.56 24.05 6.35 o -9 6 0 964.71 938.48 23.43 o -8 6 0 67.99 58.81 6.42 o -7 6 0 300.68 299.18 10.74 o -6 6 0 24.11 14.76 4.71 o -5 6 0 1030.98 1007.27 36.27 o -4 6 0 476.00 463.90 9.69 o -3 6 0 551.63 515.19 10.67 o -2 6 0 238.44 267.81 7.36 o -1 6 0 9914.98 10602.21 175.38 o 0 6 0 233.68 250.28 8.59 o 1 6 0 217.11 319.73 8.17 o 2 6 0 5503.93 5617.83 80.95 o 3 6 0 89.79 56.72 2.42 o 4 6 0 699.81 771.78 11.71 o 5 6 0 7246.46 7224.70 86.82 o 6 6 0 895.40 880.94 13.44 o 7 6 0 700.79 771.94 12.24 o 8 6 0 1073.79 1021.53 19.16 o 9 6 0 2362.86 2329.65 58.33 o 10 6 0 0.41 1.81 4.90 o 11 6 0 1207.68 1197.76 56.20 o 12 6 0 1551.55 1598.85 42.55 o 13 6 0 7.23 10.61 6.13 o 14 6 0 15.72 1.31 11.12 o -9 7 0 480.61 501.04 16.33 o -8 7 0 1972.28 1848.52 39.31 o -7 7 0 2.58 5.68 7.19 o -6 7 0 1313.52 1225.39 32.33 o -5 7 0 534.52 463.35 15.91 o -4 7 0 1070.58 1051.39 27.73 o -3 7 0 1049.25 981.16 20.61 o -2 7 0 901.36 949.11 20.01 o -1 7 0 52.86 35.74 2.79 o 0 7 0 742.60 834.48 14.85 o 1 7 0 3434.80 3467.83 79.83 o 2 7 0 461.29 445.41 10.57 o 3 7 0 1794.75 1741.57 24.31 o 4 7 0 14417.74 14421.52 186.86 o 5 7 0 21.67 23.74 1.93 o 6 7 0 1108.94 1139.08 17.11 o 7 7 0 12006.13 11692.91 152.90 o 8 7 0 279.52 270.75 7.52 o 9 7 0 2102.32 2045.44 35.11 o 10 7 0 573.78 601.68 13.33 o 11 7 0 1.17 6.21 4.50 o 12 7 0 2504.56 2493.24 61.71 o 13 7 0 224.12 237.31 13.78 o -9 8 0 2047.29 2209.86 47.20 o -8 8 0 410.23 423.58 14.86 o -7 8 0 2307.50 2305.83 67.03 o -6 8 0 1687.16 1658.52 42.05 o -5 8 0 537.19 545.96 18.23 o -4 8 0 733.32 710.45 21.21 o -3 8 0 1433.39 1344.62 27.42 o -2 8 0 412.51 399.03 11.07 o -1 8 0 4134.30 4057.28 115.63 o 0 8 0 84.06 73.91 4.04 o 1 8 0 8.36 8.35 2.59 o 2 8 0 36.68 25.87 5.33 o 3 8 0 47.52 32.46 3.51 o 4 8 0 127.83 153.69 4.39 o 5 8 0 1515.44 1457.07 21.14 o 6 8 0 3.06 4.77 1.95 o 7 8 0 1220.80 1234.36 18.84 o 8 8 0 925.88 954.07 18.44 o 9 8 0 465.52 460.76 13.88 o 10 8 0 2017.87 2020.21 37.85 o 11 8 0 144.79 148.59 8.67 o 12 8 0 47.32 55.87 12.10 o 13 8 0 1601.06 1773.55 55.26 o -8 9 0 258.46 231.42 11.54 o -7 9 0 1052.11 1038.78 32.04 o -6 9 0 1427.04 1397.01 37.42 o -5 9 0 38.23 35.23 6.47 o -4 9 0 3.23 5.61 4.71 o -3 9 0 1677.38 1578.26 39.53 o -2 9 0 671.19 670.02 29.84 o -1 9 0 271.19 267.79 9.63 o 0 9 0 4382.35 4470.15 68.53 o 1 9 0 382.68 373.29 10.18 o 2 9 0 1542.57 1628.12 44.90 o 3 9 0 27.98 33.46 3.64 o 4 9 0 239.65 236.64 6.89 o 5 9 0 2344.70 2471.34 34.48 o 6 9 0 1639.92 1612.34 23.78 o 7 9 0 374.60 371.88 10.51 o 8 9 0 1507.96 1489.15 22.44 o 9 9 0 1993.44 2001.46 29.31 o 10 9 0 554.74 543.63 15.77 o 11 9 0 1267.82 1345.96 29.37 o 12 9 0 2396.52 2522.11 63.17 o 13 9 0 159.00 171.07 14.71 o -7 10 0 162.56 154.15 14.39 o -6 10 0 1059.46 1041.53 53.62 o -5 10 0 1988.59 1998.42 50.16 o -4 10 0 3.08 -4.64 5.02 o -3 10 0 1871.48 1738.50 58.53 o -2 10 0 2462.77 2360.84 45.55 o -1 10 0 51.04 49.52 5.02 o 0 10 0 1293.71 1284.75 30.20 o 1 10 0 3421.26 3446.10 98.14 o 2 10 0 2352.04 2306.91 43.26 o 3 10 0 84.47 99.79 5.95 o 4 10 0 36.33 27.01 3.64 o 5 10 0 14.77 17.59 2.85 o 6 10 0 105.70 124.04 5.39 o 7 10 0 198.23 200.13 5.92 o 8 10 0 6.60 4.94 3.22 o 9 10 0 702.38 694.62 14.12 o 10 10 0 234.93 209.21 7.36 o 11 10 0 361.54 378.87 20.09 o 12 10 0 1019.89 1059.95 32.28 o 13 10 0 649.69 684.82 24.77 o -6 11 0 9.31 6.69 5.96 o -5 11 0 756.88 721.46 24.25 o -4 11 0 2201.52 2119.41 69.65 o -3 11 0 31.48 34.37 6.60 o -2 11 0 366.95 366.39 15.24 o -1 11 0 2246.51 2299.43 44.80 o 0 11 0 12.65 16.98 4.01 o 1 11 0 3116.15 3136.30 59.45 o 2 11 0 1717.07 1752.59 47.17 o 3 11 0 679.57 714.39 18.10 o 4 11 0 3383.89 3428.59 62.53 o 5 11 0 1.95 0.00 3.26 o 6 11 0 69.16 54.52 4.79 o 7 11 0 1336.12 1392.09 24.06 o 8 11 0 736.18 701.18 14.43 o 9 11 0 34.81 30.92 3.90 o 10 11 0 184.71 187.88 7.26 o 11 11 0 1331.28 1362.66 45.89 o 12 11 0 185.56 168.92 11.30 o -5 12 0 32.86 31.10 7.52 o -4 12 0 1355.46 1274.25 36.28 o -3 12 0 2153.12 2073.73 104.63 o -2 12 0 3.89 22.04 6.23 o -1 12 0 1697.86 1616.78 45.06 o 0 12 0 3447.60 3462.46 65.19 o 1 12 0 165.64 172.89 8.67 o 2 12 0 470.23 487.93 14.66 o 3 12 0 1675.28 1768.06 35.22 o 4 12 0 14.79 2.08 4.29 o 5 12 0 34.02 26.88 5.55 o 6 12 0 315.98 332.21 13.87 o 7 12 0 500.20 479.86 12.99 o 8 12 0 20.14 21.49 5.22 o 9 12 0 915.66 880.83 17.61 o 10 12 0 18.95 15.13 3.76 o 11 12 0 55.87 39.28 4.60 o 12 12 0 194.63 195.08 11.61 o -4 13 0 712.35 675.24 29.43 o -3 13 0 383.23 383.92 17.11 o -2 13 0 515.15 504.47 28.77 o -1 13 0 369.50 410.76 22.23 o 0 13 0 464.20 483.11 20.00 o 1 13 0 1512.83 1424.07 30.96 o 2 13 0 214.60 204.19 9.56 o 3 13 0 218.16 222.71 9.31 o 4 13 0 722.32 704.99 21.43 o 5 13 0 614.25 597.96 19.87 o 6 13 0 648.40 667.52 42.51 o 7 13 0 0.56 -4.58 4.62 o 8 13 0 212.44 210.91 8.94 o 9 13 0 412.02 446.02 13.08 o 10 13 0 315.70 310.39 11.04 o 11 13 0 240.79 257.99 10.16 o -2 14 0 1443.75 1371.46 38.83 o -1 14 0 1030.35 1060.83 31.90 o 0 14 0 4.16 16.07 5.35 o 1 14 0 1413.31 1443.23 31.83 o 2 14 0 2185.77 2250.61 45.55 o 3 14 0 120.60 110.64 8.01 o 4 14 0 1741.73 1884.60 38.37 o 5 14 0 1031.81 1059.06 30.26 o 6 14 0 60.21 50.96 7.62 o 7 14 0 137.49 123.94 10.17 o 8 14 0 109.09 103.52 9.68 o 9 14 0 84.89 85.33 6.81 o 10 14 0 16.80 11.29 5.13 o 0 15 0 7.73 -1.99 5.80 o 1 15 0 0.02 1.37 4.90 o 2 15 0 583.50 639.59 18.49 o 3 15 0 680.99 704.33 19.50 o 4 15 0 388.84 372.75 24.20 o 5 15 0 1373.55 1362.35 72.92 o 6 15 0 486.23 491.73 19.19 o 7 15 0 137.83 150.39 28.12 o 8 15 0 173.43 197.77 12.71 o 9 15 0 0.19 -5.96 6.87 o 3 16 0 1425.99 1454.25 41.15 o 4 16 0 1346.34 1532.99 43.00 o 5 16 0 96.48 124.25 17.00 o 6 16 0 3087.40 3246.15 80.11 o -8 -15 1 380.01 417.23 18.26 o -7 -15 1 12.43 5.99 7.19 o -6 -15 1 1471.93 1490.87 40.20 o -5 -15 1 159.29 149.00 11.07 o -4 -15 1 61.07 57.55 11.77 o -3 -15 1 669.14 699.24 19.63 o -2 -15 1 334.41 358.49 16.46 o -1 -15 1 701.24 740.33 20.63 o 0 -15 1 735.46 809.35 27.27 o -10 -14 1 4.44 -2.74 4.51 o -9 -14 1 498.37 512.22 14.91 o -8 -14 1 139.72 115.69 13.41 o -7 -14 1 167.45 157.45 17.00 o -6 -14 1 1754.38 1833.38 46.92 o -5 -14 1 107.26 106.43 9.25 o -4 -14 1 6.03 8.94 4.53 o -3 -14 1 679.71 667.82 34.33 o -2 -14 1 595.07 566.17 17.38 o -1 -14 1 414.49 416.86 14.08 o 0 -14 1 2799.46 2871.14 111.17 o 1 -14 1 428.03 404.21 17.76 o 2 -14 1 571.84 550.44 21.27 o -11 -13 1 248.38 281.86 10.96 o -10 -13 1 103.45 82.84 6.41 o -9 -13 1 666.45 688.07 17.22 o -8 -13 1 1.19 3.35 3.72 o -7 -13 1 706.74 707.24 17.41 o -6 -13 1 481.45 447.63 16.87 o -5 -13 1 240.59 266.68 12.95 o -4 -13 1 986.00 1052.02 23.78 o -3 -13 1 72.14 71.51 6.02 o -2 -13 1 32.16 33.03 5.26 o -1 -13 1 802.59 791.92 20.13 o 0 -13 1 664.09 655.35 18.10 o 1 -13 1 2862.43 2921.72 70.29 o 2 -13 1 4.16 2.79 6.23 o 3 -13 1 1096.15 1045.19 31.90 o -12 -12 1 878.16 960.35 24.17 o -11 -12 1 189.22 198.86 11.14 o -10 -12 1 4.13 -2.68 3.79 o -9 -12 1 293.75 299.22 10.18 o -8 -12 1 159.28 170.08 7.70 o -7 -12 1 2.75 0.80 3.55 o -6 -12 1 0.56 -6.71 3.36 o -5 -12 1 1096.79 1014.59 28.20 o -4 -12 1 1021.94 1020.94 22.65 o -3 -12 1 9.01 8.94 3.78 o -2 -12 1 1467.62 1473.55 50.45 o -1 -12 1 804.53 783.44 19.50 o 0 -12 1 151.69 144.50 8.43 o 1 -12 1 624.32 633.21 17.23 o 2 -12 1 3599.43 3543.10 82.54 o 3 -12 1 37.20 31.65 6.89 o 4 -12 1 223.42 249.59 14.31 o 5 -12 1 499.92 469.14 19.36 o -12 -11 1 2449.11 2579.19 63.04 o -11 -11 1 3.61 2.28 3.62 o -10 -11 1 23.49 21.75 3.85 o -9 -11 1 1224.25 1190.07 21.87 o -8 -11 1 990.60 945.56 18.15 o -7 -11 1 944.95 924.17 19.90 o -6 -11 1 798.22 745.41 16.92 o -5 -11 1 536.45 574.72 14.47 o -4 -11 1 421.70 414.03 11.95 o -3 -11 1 654.89 633.88 15.60 o -2 -11 1 833.50 817.86 25.22 o -1 -11 1 13.91 14.96 3.46 o 0 -11 1 288.57 277.50 12.54 o 1 -11 1 1422.07 1423.80 30.79 o 2 -11 1 211.73 185.57 21.58 o 3 -11 1 3195.78 3046.81 71.90 o 4 -11 1 567.29 535.58 19.62 o 5 -11 1 4.49 11.30 16.02 o 6 -11 1 310.38 321.30 16.68 o -13 -10 1 509.40 588.16 27.79 o -12 -10 1 24.90 12.02 7.36 o -11 -10 1 1001.17 1003.97 24.02 o -10 -10 1 776.84 797.19 16.13 o -9 -10 1 1135.70 1195.67 21.59 o -8 -10 1 239.13 239.85 7.43 o -7 -10 1 2086.29 2087.14 35.00 o -6 -10 1 3026.77 2920.62 45.61 o -5 -10 1 15.15 23.59 4.06 o -4 -10 1 460.35 484.44 12.58 o -3 -10 1 981.72 976.78 21.00 o -2 -10 1 806.19 755.44 20.01 o -1 -10 1 446.28 464.36 12.31 o 0 -10 1 1057.87 1029.38 19.14 o 1 -10 1 1093.44 1052.46 23.27 o 2 -10 1 1069.06 996.18 29.18 o 3 -10 1 587.84 485.50 17.34 o 4 -10 1 1505.77 1353.83 36.30 o 5 -10 1 13.37 13.56 7.52 o 6 -10 1 389.39 356.72 25.50 o 7 -10 1 408.93 397.23 26.48 o -13 -9 1 854.63 864.26 29.10 o -12 -9 1 567.58 579.24 22.14 o -11 -9 1 103.44 112.64 7.57 o -10 -9 1 2767.98 2812.75 54.24 o -9 -9 1 562.10 593.95 12.60 o -8 -9 1 75.14 69.60 6.98 o -7 -9 1 3006.49 3032.73 42.33 o 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