#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221123.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_2221123_Fobs loop_ _publ_author_name 'Shawkataly, Omar bin' 'Thangadurai, Daniel T.' 'Pankhi, Mohd. Aslam A.' 'Shahinoor Dulal Islam, S. M.' 'Fun, Hoong-Kun' _publ_section_title ; [1,3-Bis(diphenylphosphino)pentane-\k^2^P,P']tetracarbonylchromium(0) ; _journal_coeditor_code KJ2106 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m250 _journal_page_last m251 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.3013 _cell_length_b 14.2333 _cell_length_c 15.6694 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file kj2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 174.98 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 3666.09 3771.81 86.72 o 4 0 0 8196.74 8138.16 184.70 o 6 0 0 1716.26 1950.36 54.36 o 8 0 0 309.60 349.69 17.85 o 10 0 0 576.82 606.38 26.89 o 12 0 0 17.04 4.87 8.60 o 14 0 0 16.79 14.97 10.75 o 16 0 0 1262.01 1235.46 72.89 o 1 1 0 28723.14 25254.26 463.07 o 2 1 0 14.50 16.53 2.61 o 3 1 0 5355.17 5397.08 87.21 o 4 1 0 6892.27 7127.20 114.70 o 5 1 0 2570.46 2610.64 43.67 o 6 1 0 2.22 5.18 3.27 o 7 1 0 80.91 119.06 6.41 o 8 1 0 2649.78 2619.29 63.00 o 9 1 0 4.55 4.45 5.97 o 10 1 0 1840.44 1930.50 48.39 o 11 1 0 313.33 319.56 13.16 o 12 1 0 11.48 9.63 6.33 o 13 1 0 384.59 372.31 15.30 o 14 1 0 101.97 96.03 10.08 o 15 1 0 537.70 534.12 23.00 o 16 1 0 2.17 -14.85 15.00 o 17 1 0 798.34 733.01 37.14 o 0 2 0 14960.43 14304.55 266.83 o 1 2 0 2362.46 2368.35 39.90 o 2 2 0 2348.36 2436.19 43.73 o 3 2 0 425.31 441.38 9.89 o 4 2 0 1.42 8.36 3.38 o 5 2 0 3.83 14.41 3.44 o 6 2 0 3447.47 3673.63 76.59 o 7 2 0 11005.61 10876.17 220.26 o 8 2 0 515.45 511.08 16.15 o 9 2 0 4757.26 4629.98 108.26 o 10 2 0 478.44 484.92 16.48 o 11 2 0 458.03 495.26 17.09 o 12 2 0 80.04 61.99 8.00 o 13 2 0 78.12 89.32 9.13 o 14 2 0 208.24 198.07 11.91 o 15 2 0 437.09 436.41 24.86 o 16 2 0 11.55 12.31 12.23 o 17 2 0 13.49 39.93 18.34 o 1 3 0 52.23 56.10 2.79 o 2 3 0 4520.79 4736.26 83.43 o 3 3 0 162.47 171.43 5.78 o 4 3 0 969.20 934.72 17.47 o 5 3 0 1100.38 1130.65 26.00 o 6 3 0 1036.05 963.43 25.61 o 7 3 0 522.49 465.45 14.90 o 8 3 0 6391.84 6348.70 146.36 o 9 3 0 766.11 829.87 23.74 o 10 3 0 2135.55 2169.61 53.90 o 11 3 0 145.87 149.52 9.53 o 12 3 0 30.58 36.13 7.17 o 13 3 0 1264.98 1217.09 33.96 o 14 3 0 288.90 303.60 16.77 o 15 3 0 101.81 116.73 13.27 o 16 3 0 26.16 32.98 11.18 o 17 3 0 9.36 30.84 14.84 o 0 4 0 29887.85 30371.41 564.46 o 1 4 0 2795.23 2876.98 39.55 o 2 4 0 251.37 342.09 10.16 o 3 4 0 818.84 799.95 16.48 o 4 4 0 3758.89 3747.33 87.87 o 5 4 0 265.59 268.28 10.16 o 6 4 0 711.57 788.75 21.95 o 7 4 0 1656.76 1714.41 42.87 o 8 4 0 1385.62 1273.04 33.34 o 9 4 0 641.31 641.54 19.68 o 10 4 0 7.17 9.48 5.81 o 11 4 0 46.02 57.97 7.47 o 12 4 0 114.13 106.45 9.25 o 13 4 0 549.21 540.01 19.14 o 14 4 0 182.73 206.97 14.75 o 15 4 0 42.19 36.84 10.66 o 16 4 0 424.98 453.31 22.26 o 17 4 0 29.26 32.04 14.68 o 1 5 0 1370.30 1256.29 18.53 o 2 5 0 818.08 906.63 19.20 o 3 5 0 15.33 4.80 3.50 o 4 5 0 42.73 54.49 5.20 o 5 5 0 898.68 1003.68 31.17 o 6 5 0 955.24 952.56 25.84 o 7 5 0 872.64 854.38 23.91 o 8 5 0 8.08 8.20 5.34 o 9 5 0 347.49 349.80 13.48 o 10 5 0 570.69 592.65 19.17 o 11 5 0 210.50 199.93 10.98 o 12 5 0 1579.24 1618.26 42.79 o 13 5 0 851.59 865.63 31.11 o 14 5 0 15.95 15.72 9.14 o 15 5 0 547.52 585.96 25.33 o 16 5 0 31.29 35.36 11.32 o 17 5 0 66.82 53.20 15.86 o 0 6 0 281.03 264.32 9.32 o 1 6 0 932.86 1040.57 17.44 o 2 6 0 1262.39 1249.12 24.41 o 3 6 0 500.44 535.61 13.13 o 4 6 0 7.98 6.19 4.21 o 5 6 0 2093.25 2066.29 59.11 o 6 6 0 1319.64 1332.56 40.31 o 7 6 0 3607.11 3593.66 85.22 o 8 6 0 13.33 17.52 5.92 o 9 6 0 2278.44 2329.02 57.61 o 10 6 0 101.76 95.25 8.54 o 11 6 0 545.41 550.96 18.81 o 12 6 0 83.81 72.41 8.61 o 13 6 0 18.29 21.11 9.08 o 14 6 0 20.03 26.31 9.83 o 15 6 0 339.74 372.06 20.27 o 16 6 0 85.24 69.71 12.86 o 1 7 0 315.21 280.39 8.11 o 2 7 0 188.15 193.58 7.76 o 3 7 0 480.17 545.41 16.77 o 4 7 0 333.45 343.60 12.26 o 5 7 0 463.48 403.15 15.95 o 6 7 0 2564.73 2462.65 70.02 o 7 7 0 3564.01 3914.15 106.92 o 8 7 0 2640.22 2656.18 64.93 o 9 7 0 0.09 3.37 6.81 o 10 7 0 451.65 475.55 17.06 o 11 7 0 304.58 308.28 13.92 o 12 7 0 248.44 260.97 16.00 o 13 7 0 58.30 65.53 11.12 o 14 7 0 134.00 158.29 14.70 o 15 7 0 39.46 37.50 17.58 o 16 7 0 46.44 84.07 13.76 o 0 8 0 17737.56 17695.68 408.90 o 1 8 0 2027.96 2010.08 40.87 o 2 8 0 651.17 567.02 15.58 o 3 8 0 973.64 1013.43 27.61 o 4 8 0 55.73 62.75 6.31 o 5 8 0 320.97 298.84 11.69 o 6 8 0 349.20 371.52 15.72 o 7 8 0 346.77 363.21 15.82 o 8 8 0 54.89 45.91 6.53 o 9 8 0 68.56 79.94 9.67 o 10 8 0 54.56 42.68 7.63 o 11 8 0 765.25 748.60 23.60 o 12 8 0 73.42 82.30 11.05 o 13 8 0 18.04 29.63 9.75 o 14 8 0 106.49 109.10 13.06 o 15 8 0 20.95 42.24 11.50 o 16 8 0 385.09 433.59 29.22 o 1 9 0 2761.38 2706.09 54.06 o 2 9 0 1320.05 1296.34 33.28 o 3 9 0 348.30 356.08 13.29 o 4 9 0 921.05 1019.73 28.23 o 5 9 0 170.81 175.79 9.46 o 6 9 0 27.07 19.42 5.63 o 7 9 0 256.30 251.61 12.85 o 8 9 0 32.33 38.20 11.35 o 9 9 0 217.92 206.69 17.80 o 10 9 0 40.60 41.57 11.28 o 11 9 0 4.77 22.16 12.31 o 12 9 0 0.49 -0.92 12.21 o 13 9 0 115.92 120.76 17.27 o 14 9 0 1.71 8.65 11.67 o 15 9 0 200.68 237.39 22.55 o 0 10 0 1601.00 1519.93 55.82 o 1 10 0 605.12 519.12 17.42 o 2 10 0 975.42 942.91 31.40 o 3 10 0 1559.08 1541.56 40.26 o 4 10 0 947.63 975.04 31.69 o 5 10 0 21.07 27.82 6.55 o 6 10 0 154.82 153.30 9.08 o 7 10 0 1212.22 1225.15 49.70 o 8 10 0 36.37 27.47 8.70 o 9 10 0 626.76 668.24 25.43 o 10 10 0 3.36 2.44 7.93 o 11 10 0 38.13 51.68 14.53 o 12 10 0 91.07 93.08 16.61 o 13 10 0 17.04 17.08 20.37 o 14 10 0 14.41 -2.24 17.24 o 15 10 0 13.59 27.84 14.57 o 1 11 0 18.47 24.99 8.11 o 2 11 0 22.22 4.26 9.21 o 3 11 0 21.35 12.39 7.12 o 4 11 0 8.79 6.76 6.22 o 5 11 0 976.43 964.35 31.86 o 6 11 0 143.84 142.06 11.79 o 7 11 0 124.15 142.31 11.93 o 8 11 0 2809.61 2786.56 80.49 o 9 11 0 15.64 21.08 9.07 o 10 11 0 529.95 600.15 25.18 o 11 11 0 98.41 112.80 16.69 o 12 11 0 6.36 -4.93 12.03 o 13 11 0 62.42 81.58 17.05 o 14 11 0 122.36 169.00 31.85 o 0 12 0 2794.38 2889.37 100.08 o 1 12 0 31.19 36.05 8.95 o 2 12 0 807.21 850.36 29.64 o 3 12 0 177.60 177.60 12.60 o 4 12 0 361.35 361.94 17.48 o 5 12 0 1418.77 1451.44 45.59 o 6 12 0 5.97 5.36 7.49 o 7 12 0 523.31 527.17 22.59 o 8 12 0 92.32 104.89 12.00 o 9 12 0 230.75 243.37 15.89 o 10 12 0 0.19 1.73 15.43 o 11 12 0 6.70 -3.49 12.57 o 12 12 0 149.18 166.21 19.46 o 13 12 0 63.85 79.85 21.38 o 1 13 0 914.55 864.87 32.68 o 2 13 0 5.45 3.18 7.53 o 3 13 0 765.63 778.56 28.27 o 4 13 0 124.42 119.76 11.74 o 5 13 0 542.71 565.85 23.39 o 6 13 0 335.33 308.17 16.87 o 7 13 0 280.89 263.63 16.08 o 8 13 0 34.71 29.50 9.78 o 9 13 0 1.28 9.73 11.12 o 10 13 0 0.14 -0.68 9.57 o 11 13 0 132.79 144.19 19.26 o 12 13 0 312.22 310.11 40.56 o 0 14 0 40.40 50.31 15.96 o 1 14 0 30.74 16.42 7.93 o 2 14 0 187.32 176.55 13.49 o 3 14 0 8.30 6.73 9.95 o 4 14 0 42.98 29.63 9.21 o 5 14 0 549.39 601.50 24.98 o 6 14 0 19.61 22.12 9.79 o 7 14 0 37.85 44.52 10.36 o 8 14 0 3.59 -4.15 8.75 o 9 14 0 49.49 39.17 10.97 o 10 14 0 0.36 -10.02 11.80 o 11 14 0 214.70 233.22 22.22 o 1 15 0 1.34 4.44 10.70 o 2 15 0 195.25 202.53 18.60 o 3 15 0 10.02 3.34 8.70 o 4 15 0 297.96 278.17 16.88 o 5 15 0 263.70 281.24 22.75 o 6 15 0 578.06 589.25 25.24 o 7 15 0 4.79 7.00 9.53 o 8 15 0 208.19 200.02 15.94 o 9 15 0 34.83 24.40 13.80 o 10 15 0 7.86 -2.16 12.60 o 0 16 0 182.72 187.12 24.58 o 1 16 0 172.32 178.45 17.51 o 2 16 0 265.95 291.41 17.32 o 3 16 0 0.67 -3.24 10.44 o 4 16 0 188.71 193.60 15.25 o 5 16 0 168.40 175.10 15.01 o 6 16 0 7.73 15.54 10.44 o 7 16 0 137.49 131.50 14.42 o 8 16 0 104.33 87.96 17.39 o 9 16 0 22.56 37.36 15.34 o 1 17 0 268.97 249.97 20.30 o 2 17 0 136.53 133.70 14.00 o 3 17 0 63.61 64.90 11.84 o 4 17 0 5.20 0.85 9.08 o 5 17 0 13.64 2.60 11.92 o 6 17 0 58.60 48.47 15.21 o 7 17 0 73.78 78.21 16.61 o 0 18 0 1.22 25.27 20.26 o 1 18 0 209.01 187.71 19.63 o 2 18 0 60.39 66.36 16.04 o 3 18 0 137.58 137.88 14.98 o 4 18 0 50.32 42.00 12.14 o 5 18 0 0.51 14.76 16.39 o 1 0 1 500.77 412.67 31.93 o 2 0 1 7188.04 7043.79 129.86 o 3 0 1 11159.99 10834.29 163.90 o 4 0 1 267.33 256.46 6.10 o 5 0 1 5341.50 5699.50 87.53 o 6 0 1 778.42 711.27 14.98 o 7 0 1 2954.65 3036.56 64.13 o 8 0 1 4629.88 4319.44 100.88 o 9 0 1 5661.33 5504.34 127.63 o 10 0 1 1356.34 1403.00 36.67 o 11 0 1 29.01 35.01 6.90 o 12 0 1 49.26 45.21 7.28 o 13 0 1 84.10 86.03 9.07 o 14 0 1 43.29 35.87 8.16 o 15 0 1 60.67 62.98 10.85 o 16 0 1 0.42 20.58 17.29 o 17 0 1 19.50 28.10 18.36 o -17 1 1 136.07 126.18 21.78 o -16 1 1 132.81 130.32 17.43 o -15 1 1 94.32 87.79 11.54 o -14 1 1 229.62 239.76 12.76 o -13 1 1 44.36 33.55 7.47 o -12 1 1 335.19 335.25 14.02 o -11 1 1 239.57 247.00 11.61 o -10 1 1 1261.62 1299.12 34.34 o -9 1 1 1098.11 1028.08 27.91 o -8 1 1 929.30 866.19 24.01 o -7 1 1 2923.29 2942.26 62.23 o -6 1 1 1666.95 1753.04 34.91 o -5 1 1 2848.17 2916.78 46.00 o -4 1 1 3652.54 3773.90 58.60 o -3 1 1 5764.34 5688.76 87.01 o -2 1 1 4747.23 4865.29 79.20 o -1 1 1 10862.71 10576.75 171.02 o 0 1 1 11086.82 9291.00 477.21 o 1 1 1 10851.64 10609.44 171.54 o 2 1 1 4758.78 4149.77 298.06 o 3 1 1 6063.72 5424.75 253.66 o 4 1 1 3742.31 3830.36 63.69 o 5 1 1 2716.59 2795.14 46.55 o 6 1 1 1745.00 1802.78 35.92 o 7 1 1 2698.95 2719.32 53.22 o 8 1 1 886.01 776.10 19.50 o 9 1 1 1121.38 1067.38 28.84 o 10 1 1 1176.99 1231.32 32.92 o 11 1 1 258.19 280.07 12.38 o 12 1 1 386.93 394.74 15.32 o 13 1 1 35.35 36.18 7.64 o 14 1 1 236.85 244.40 13.02 o 15 1 1 92.05 91.08 21.05 o 16 1 1 112.24 129.33 16.33 o 17 1 1 142.34 134.61 18.72 o -17 2 1 168.69 159.33 19.04 o -16 2 1 156.78 160.54 14.43 o -15 2 1 455.95 484.44 22.07 o -14 2 1 50.46 46.22 10.08 o -13 2 1 301.50 295.89 13.64 o -12 2 1 585.39 585.55 19.46 o -11 2 1 225.37 254.65 11.87 o -10 2 1 99.72 107.49 8.31 o -9 2 1 519.86 527.40 16.84 o -8 2 1 135.10 159.38 8.48 o -7 2 1 1372.52 1520.87 39.00 o -6 2 1 3291.19 3426.07 65.34 o -5 2 1 479.35 502.60 10.70 o -4 2 1 1932.63 2010.80 34.38 o -3 2 1 1069.05 1132.79 20.25 o -2 2 1 1136.31 1136.91 21.65 o -1 2 1 16160.18 14542.61 535.83 o 0 2 1 19993.36 19194.93 275.07 o 1 2 1 16662.95 16032.26 274.24 o 2 2 1 1165.03 1083.47 50.08 o 3 2 1 1163.00 878.26 143.44 o 4 2 1 1968.11 1946.33 67.82 o 5 2 1 543.35 560.21 13.26 o 6 2 1 3300.84 3501.76 66.89 o 7 2 1 1382.31 1487.52 33.37 o 8 2 1 128.60 147.67 7.33 o 9 2 1 498.19 491.75 16.26 o 10 2 1 110.44 110.30 8.45 o 11 2 1 245.72 263.96 12.12 o 12 2 1 557.77 545.10 18.63 o 13 2 1 320.28 331.79 14.29 o 14 2 1 59.04 65.81 8.90 o 15 2 1 444.03 473.31 21.82 o 16 2 1 151.22 159.09 18.37 o 17 2 1 159.91 196.67 20.43 o -17 3 1 109.30 100.40 16.42 o -16 3 1 219.85 246.87 16.83 o -15 3 1 91.39 110.84 16.62 o -14 3 1 199.65 220.00 15.01 o -13 3 1 210.75 213.17 11.80 o -12 3 1 782.45 773.34 23.73 o -11 3 1 757.58 775.57 23.24 o -10 3 1 142.55 132.80 8.69 o -9 3 1 272.63 288.55 11.72 o -8 3 1 223.47 235.53 10.24 o -7 3 1 3083.99 3046.71 72.31 o -6 3 1 1442.67 1395.22 35.12 o -5 3 1 1898.10 1827.87 69.81 o -4 3 1 4099.74 4065.45 67.11 o -3 3 1 2438.89 2523.01 48.94 o -2 3 1 3895.88 3907.77 68.81 o -1 3 1 4561.30 4091.64 257.02 o 0 3 1 1004.97 1013.32 15.62 o 1 3 1 4416.83 4460.30 73.31 o 2 3 1 3572.94 2634.05 457.59 o 3 3 1 2330.35 1549.21 372.59 o 4 3 1 4184.82 3516.72 343.96 o 5 3 1 1872.14 1884.34 41.07 o 6 3 1 1458.67 1471.89 33.13 o 7 3 1 3226.12 3135.79 74.45 o 8 3 1 212.33 227.35 10.17 o 9 3 1 248.98 250.08 11.07 o 10 3 1 122.08 124.08 8.72 o 11 3 1 748.99 747.23 22.75 o 12 3 1 864.02 847.65 25.40 o 13 3 1 201.51 204.73 11.74 o 14 3 1 177.00 177.83 11.61 o 15 3 1 90.47 88.33 11.71 o 16 3 1 199.23 208.59 19.06 o 17 3 1 110.95 150.19 18.66 o -17 4 1 52.93 50.01 14.56 o -16 4 1 85.51 111.02 13.12 o -15 4 1 217.02 231.40 15.99 o -14 4 1 113.26 119.05 12.30 o -13 4 1 29.99 38.71 9.84 o -12 4 1 940.22 933.96 27.24 o -11 4 1 318.88 316.60 13.21 o -10 4 1 802.17 797.49 23.43 o -9 4 1 300.21 317.39 12.48 o -8 4 1 1875.30 1846.90 46.00 o -7 4 1 2226.39 2217.53 53.93 o -6 4 1 3569.06 3394.36 79.90 o -5 4 1 1360.05 1373.77 34.59 o -4 4 1 4497.03 4625.43 107.57 o -3 4 1 2076.66 2184.35 43.10 o -2 4 1 6685.18 3494.59 1278.02 o -1 4 1 7043.97 7338.37 107.19 o 0 4 1 1270.08 1250.49 19.05 o 1 4 1 7173.12 7350.35 107.17 o 2 4 1 6791.40 5715.10 613.05 o 3 4 1 2085.85 1510.15 270.81 o 4 4 1 4748.96 3560.61 821.69 o 5 4 1 1298.29 1284.43 29.28 o 6 4 1 3472.30 3282.15 77.56 o 7 4 1 2332.52 2369.88 57.58 o 8 4 1 1771.00 1791.70 44.99 o 9 4 1 329.22 362.37 13.79 o 10 4 1 851.72 836.31 24.44 o 11 4 1 334.78 337.81 13.97 o 12 4 1 951.61 980.82 28.44 o 13 4 1 30.45 28.71 7.63 o 14 4 1 114.66 134.71 12.80 o 15 4 1 207.64 213.92 15.42 o 16 4 1 85.23 79.07 15.25 o 17 4 1 56.43 69.79 16.51 o -17 5 1 24.56 15.19 13.52 o -16 5 1 48.14 39.97 26.11 o -15 5 1 62.81 57.36 12.39 o -14 5 1 364.77 346.57 18.47 o -13 5 1 92.99 108.11 12.74 o -12 5 1 301.86 311.34 13.82 o -11 5 1 1080.19 1114.72 31.01 o -10 5 1 66.60 68.61 7.58 o -9 5 1 778.88 781.32 22.77 o -8 5 1 209.54 189.28 9.46 o -7 5 1 2774.02 2679.41 64.46 o -6 5 1 2101.51 2144.94 52.27 o -5 5 1 1745.22 1724.95 49.70 o -4 5 1 1213.05 1318.02 38.56 o -3 5 1 3175.86 2775.43 263.18 o -2 5 1 3942.86 3788.32 59.72 o -1 5 1 2840.25 3094.13 46.62 o 0 5 1 745.09 801.50 13.14 o 1 5 1 2954.16 3196.99 48.01 o 2 5 1 3985.72 4025.50 63.30 o 3 5 1 3266.77 3057.19 202.68 o 4 5 1 1265.05 1140.21 140.50 o 5 5 1 1719.26 1618.90 97.66 o 6 5 1 2127.11 2244.14 54.77 o 7 5 1 2733.46 2654.82 64.12 o 8 5 1 231.95 219.15 10.41 o 9 5 1 798.28 794.01 20.85 o 10 5 1 83.23 84.07 8.32 o 11 5 1 1128.90 1176.92 32.54 o 12 5 1 299.85 304.12 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