#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231637.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_2231637_Fobs loop_ _publ_author_name 'Norlidah, M. N.' 'Hamdya, F. M. Y.' 'Bin Shawkataly, Omar' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' _publ_section_title ; trans-Tetracarbonylbis[tris(4-fluorophenyl)phosphane-\kP]chromium(0) ; _journal_coeditor_code NG5213 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1314 _journal_page_last m1315 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.740 _cell_angle_gamma 90.000 _cell_length_a 11.9318 _cell_length_b 18.0956 _cell_length_c 15.8195 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7088 _[local]_cod_data_source_file ng5213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_h2bm in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.16 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 29601.68 29906.74 334.27 o 4 0 0 1359.65 1460.35 15.04 o 6 0 0 16234.30 15327.57 115.12 o 8 0 0 4991.43 5172.41 43.31 o 10 0 0 11248.86 11452.38 105.77 o 12 0 0 2835.09 2678.18 43.45 o 14 0 0 425.62 428.27 19.65 o 16 0 0 5453.04 5445.16 91.46 o 1 1 0 18393.00 18833.70 371.27 o 3 1 0 30557.50 32160.79 227.77 o 5 1 0 12972.99 12925.46 87.36 o 7 1 0 1361.53 1205.69 11.77 o 9 1 0 351.73 360.73 7.37 o 11 1 0 7317.34 7192.58 55.34 o 13 1 0 627.74 625.08 14.83 o 15 1 0 1866.49 1825.99 29.36 o 0 2 0 17401.04 17557.98 242.61 o 2 2 0 288.91 265.83 5.52 o 4 2 0 3082.09 2992.16 21.24 o 6 2 0 7170.13 6327.15 40.58 o 8 2 0 7274.67 7373.11 45.67 o 10 2 0 4856.60 4882.58 37.74 o 12 2 0 3243.02 3164.76 30.89 o 14 2 0 25.92 14.67 6.26 o 16 2 0 3037.62 3135.12 53.68 o 1 3 0 58785.63 59739.61 738.42 o 3 3 0 558.08 626.13 7.56 o 5 3 0 1712.91 1370.70 13.09 o 7 3 0 1135.68 1320.55 13.42 o 9 3 0 40.31 36.26 3.85 o 11 3 0 7075.21 6866.08 50.55 o 13 3 0 51.07 41.33 6.74 o 15 3 0 110.65 97.38 9.37 o 0 4 0 4172.17 4844.09 50.03 o 2 4 0 15234.19 16780.21 113.56 o 4 4 0 110.87 87.04 3.95 o 6 4 0 206.71 116.55 4.41 o 8 4 0 103.00 137.34 5.17 o 10 4 0 261.55 206.48 7.22 o 12 4 0 679.73 690.08 13.00 o 14 4 0 14.62 15.42 6.88 o 16 4 0 876.61 872.97 29.71 o 1 5 0 4531.82 4845.99 40.74 o 3 5 0 383.14 521.63 5.76 o 5 5 0 678.00 831.35 13.62 o 7 5 0 713.03 587.20 8.97 o 9 5 0 48.05 38.08 4.53 o 11 5 0 1832.42 1831.73 24.75 o 13 5 0 1064.16 1036.14 19.43 o 15 5 0 33.68 38.02 9.42 o 0 6 0 17386.06 17505.72 170.84 o 2 6 0 8385.23 8666.37 72.03 o 4 6 0 8067.92 7758.30 43.22 o 6 6 0 357.17 400.01 6.91 o 8 6 0 253.42 246.03 8.85 o 10 6 0 17.84 13.12 4.36 o 12 6 0 4440.41 4439.85 45.98 o 14 6 0 138.92 118.21 10.52 o 16 6 0 0.73 -7.06 14.40 o 1 7 0 14573.69 14726.13 128.62 o 3 7 0 246.43 313.87 6.22 o 5 7 0 687.65 690.60 10.01 o 7 7 0 1184.96 1129.58 14.71 o 9 7 0 270.46 270.61 7.97 o 11 7 0 1667.26 1705.70 22.33 o 13 7 0 302.28 293.47 13.99 o 15 7 0 168.22 161.59 15.57 o 0 8 0 23443.62 25723.41 250.27 o 2 8 0 15703.79 16637.89 632.32 o 4 8 0 9965.96 10269.03 65.58 o 6 8 0 1263.90 1310.24 21.24 o 8 8 0 0.91 -0.50 3.67 o 10 8 0 833.67 846.26 13.40 o 12 8 0 1.67 0.01 6.46 o 14 8 0 86.99 86.54 11.45 o 1 9 0 2653.52 2895.54 25.88 o 3 9 0 294.08 391.94 7.49 o 5 9 0 1027.27 928.80 10.40 o 7 9 0 611.00 603.66 9.91 o 9 9 0 439.70 387.67 9.61 o 11 9 0 200.14 186.53 9.33 o 13 9 0 473.82 502.07 27.14 o 15 9 0 222.78 240.27 14.25 o 0 10 0 2635.84 2891.90 31.90 o 2 10 0 417.38 488.74 9.36 o 4 10 0 938.43 1015.45 12.39 o 6 10 0 13.96 15.82 2.70 o 8 10 0 230.82 242.22 8.67 o 10 10 0 548.05 565.09 14.85 o 12 10 0 2033.98 1953.22 37.57 o 14 10 0 1282.02 1268.27 31.91 o 1 11 0 8309.36 8465.59 62.67 o 3 11 0 174.58 268.15 9.02 o 5 11 0 3183.88 3233.56 25.93 o 7 11 0 4454.44 4555.14 43.59 o 9 11 0 206.94 194.28 9.31 o 11 11 0 1.78 -3.81 5.77 o 13 11 0 4.91 9.42 8.14 o 15 11 0 107.60 95.59 13.15 o 0 12 0 86.38 9.26 3.55 o 2 12 0 4079.17 4478.05 39.86 o 4 12 0 3482.00 3404.58 32.01 o 6 12 0 8047.59 8169.91 63.04 o 8 12 0 676.60 641.24 13.84 o 10 12 0 268.03 279.97 11.46 o 12 12 0 2403.85 2343.14 35.44 o 14 12 0 647.65 639.38 23.58 o 1 13 0 1775.76 1789.83 17.90 o 3 13 0 335.70 305.77 11.73 o 5 13 0 2148.90 2079.50 26.34 o 7 13 0 5.00 4.07 3.74 o 9 13 0 23.38 19.36 5.14 o 11 13 0 5290.59 5237.93 56.41 o 13 13 0 100.57 100.20 11.94 o 0 14 0 8456.60 8640.68 73.94 o 2 14 0 484.13 390.34 8.95 o 4 14 0 84.43 56.19 5.58 o 6 14 0 5143.28 5193.95 45.41 o 8 14 0 619.18 647.23 14.28 o 10 14 0 163.75 163.74 9.81 o 12 14 0 1319.42 1325.75 26.64 o 14 14 0 595.08 557.06 23.38 o 1 15 0 5792.76 5762.01 44.16 o 3 15 0 4185.41 4142.07 41.77 o 5 15 0 6022.48 6155.08 57.68 o 7 15 0 15.07 13.23 6.65 o 9 15 0 104.14 102.36 8.21 o 11 15 0 430.99 452.04 15.26 o 13 15 0 14.82 14.47 8.81 o 0 16 0 4213.34 3893.79 49.03 o 2 16 0 360.45 269.50 10.42 o 4 16 0 1814.78 1770.43 23.21 o 6 16 0 1296.60 1309.42 19.11 o 8 16 0 2167.44 2166.92 31.49 o 10 16 0 3081.98 3087.78 41.47 o 12 16 0 752.04 857.49 21.71 o 1 17 0 2042.44 2181.05 24.74 o 3 17 0 758.05 673.60 14.68 o 5 17 0 8501.64 8668.45 72.96 o 7 17 0 518.55 571.71 14.23 o 9 17 0 145.38 115.75 9.36 o 11 17 0 4194.48 4238.78 49.20 o 0 18 0 22492.54 21826.80 301.13 o 2 18 0 3192.05 3145.82 42.18 o 4 18 0 249.93 266.10 10.73 o 6 18 0 4559.46 4727.05 56.01 o 8 18 0 684.45 713.71 17.23 o 10 18 0 4154.82 4328.78 48.95 o 1 19 0 3730.64 3735.65 48.12 o 3 19 0 945.20 879.90 18.77 o 5 19 0 1206.74 1203.25 20.64 o 7 19 0 540.92 569.25 13.88 o 9 19 0 277.42 300.58 13.06 o 11 19 0 2710.34 2809.84 38.64 o 0 20 0 78.30 77.72 11.48 o 2 20 0 1002.39 919.92 17.96 o 4 20 0 210.12 202.23 11.67 o 6 20 0 1793.86 1749.97 31.10 o 8 20 0 140.36 174.50 9.84 o 10 20 0 15.81 23.39 7.23 o 1 21 0 1342.00 1199.40 22.28 o 3 21 0 544.68 643.79 26.34 o 5 21 0 92.94 112.50 12.42 o 7 21 0 89.85 93.85 10.25 o 9 21 0 279.62 280.23 16.96 o 0 22 0 305.05 324.53 20.01 o 2 22 0 843.08 839.67 31.22 o 4 22 0 138.48 137.66 13.45 o 6 22 0 34.96 19.52 12.31 o 8 22 0 280.77 289.96 12.71 o 1 23 0 53.81 60.85 7.95 o 3 23 0 1681.34 1715.48 37.01 o 5 23 0 59.46 71.89 16.44 o 7 23 0 23.82 30.34 16.76 o 0 24 0 940.23 1038.00 30.27 o 2 24 0 2224.81 2274.47 34.81 o 4 24 0 33.10 27.90 29.50 o 1 25 0 211.94 239.17 12.35 o 3 25 0 6.89 6.55 9.21 o -15 1 1 5.74 3.53 6.62 o -13 1 1 47.22 48.70 6.51 o -11 1 1 267.56 261.97 8.75 o -9 1 1 165.04 171.11 5.85 o -7 1 1 1959.46 2241.78 16.89 o -5 1 1 216.20 267.40 6.02 o -3 1 1 16628.90 16572.35 128.24 o -1 1 1 272.22 276.99 6.17 o 1 1 1 281.57 263.60 6.45 o 3 1 1 18376.19 19784.91 117.68 o 5 1 1 62.33 49.61 2.81 o 7 1 1 234.94 222.77 5.02 o 9 1 1 384.55 367.30 7.01 o 11 1 1 1145.06 1161.15 15.99 o 13 1 1 1098.77 1052.11 18.96 o 15 1 1 9.18 4.38 7.42 o -16 2 1 1111.74 1180.69 37.35 o -14 2 1 0.94 -0.40 5.78 o -12 2 1 45.31 20.58 5.00 o -10 2 1 8178.60 8118.40 60.36 o -8 2 1 158.15 158.14 5.04 o -6 2 1 14.61 -1.74 1.74 o -4 2 1 2482.67 2234.26 18.82 o -2 2 1 25242.37 26212.67 220.28 o 0 2 1 12985.78 12968.08 125.43 o 2 2 1 5413.49 5805.34 51.02 o 4 2 1 5058.97 5374.28 36.96 o 6 2 1 14519.78 15624.13 92.23 o 8 2 1 3839.83 4219.32 28.10 o 10 2 1 1208.80 1176.65 15.18 o 12 2 1 658.85 643.34 12.52 o 14 2 1 30.01 29.68 6.73 o 16 2 1 287.69 238.40 17.25 o -15 3 1 5.56 6.31 7.86 o -13 3 1 127.23 136.84 7.95 o -11 3 1 2380.03 2254.76 24.27 o -9 3 1 800.79 809.16 11.55 o -7 3 1 7014.10 7551.34 50.17 o -5 3 1 2852.91 3226.98 28.30 o -3 3 1 1763.39 1618.77 18.21 o -1 3 1 12057.72 12087.79 88.21 o 1 3 1 231.88 212.74 5.32 o 3 3 1 177.14 239.70 6.62 o 5 3 1 2532.62 2286.46 18.34 o 7 3 1 115.89 162.18 5.21 o 9 3 1 981.14 1029.19 12.73 o 11 3 1 89.56 102.17 8.38 o 13 3 1 43.36 34.05 5.59 o 15 3 1 160.57 176.15 11.51 o -16 4 1 126.13 114.28 12.42 o -14 4 1 242.20 241.33 13.01 o -12 4 1 149.82 156.58 8.23 o -10 4 1 3007.30 2857.82 25.79 o -8 4 1 8549.52 8510.38 65.06 o -6 4 1 1967.39 1706.41 16.70 o -4 4 1 179.61 171.60 4.23 o -2 4 1 38609.89 39908.84 266.16 o 0 4 1 20168.66 20617.64 148.57 o 2 4 1 947.70 1049.08 12.96 o 4 4 1 20515.02 20834.27 160.93 o 6 4 1 358.12 311.00 6.82 o 8 4 1 2.60 1.78 2.71 o 10 4 1 926.20 866.53 12.28 o 12 4 1 1238.39 1169.83 16.88 o 14 4 1 30.98 27.50 6.80 o 16 4 1 552.91 541.33 21.22 o -15 5 1 632.57 683.12 21.09 o -13 5 1 607.23 582.06 16.18 o -11 5 1 4599.44 4675.41 46.40 o -9 5 1 2815.13 2873.65 29.08 o -7 5 1 7920.69 6954.77 46.96 o -5 5 1 9347.20 9068.92 60.40 o -3 5 1 5225.79 5804.90 40.98 o -1 5 1 2157.53 2080.93 18.37 o 1 5 1 42332.70 44092.50 340.45 o 3 5 1 1818.92 1805.76 16.17 o 5 5 1 3044.34 2731.80 22.07 o 7 5 1 495.40 558.11 8.35 o 9 5 1 2302.56 2299.58 22.36 o 11 5 1 2023.48 2013.69 24.34 o 13 5 1 276.74 288.26 15.54 o 15 5 1 150.71 177.31 12.99 o -16 6 1 1214.01 1215.62 33.00 o -14 6 1 47.52 49.03 8.51 o -12 6 1 2955.07 2866.07 36.72 o -10 6 1 2280.03 2266.26 25.37 o -8 6 1 1543.17 1485.85 24.88 o -6 6 1 29173.88 29391.28 175.89 o -4 6 1 1489.47 1946.71 14.17 o -2 6 1 15872.25 15665.06 361.61 o 0 6 1 42762.38 42810.15 285.06 o 2 6 1 10248.36 10692.12 95.50 o 4 6 1 8302.77 8242.51 55.91 o 6 6 1 7287.63 6485.25 52.56 o 8 6 1 6989.44 6688.75 51.67 o 10 6 1 10851.21 10724.08 78.17 o 12 6 1 5.28 9.15 5.64 o 14 6 1 248.89 262.86 13.87 o 16 6 1 2661.83 2687.64 50.88 o -15 7 1 11.33 1.96 7.56 o -13 7 1 151.14 158.38 11.26 o -11 7 1 6359.84 6336.73 63.06 o -9 7 1 5.01 19.15 3.78 o -7 7 1 10.37 57.05 4.90 o -5 7 1 5183.67 5017.49 42.10 o -3 7 1 9.57 7.78 2.26 o -1 7 1 8881.60 8149.40 126.01 o 1 7 1 7469.50 7277.56 186.91 o 3 7 1 4902.82 4616.16 38.89 o 5 7 1 31750.31 30990.25 191.12 o 7 7 1 1613.23 1568.09 18.24 o 9 7 1 25.25 44.17 6.51 o 11 7 1 3060.78 3004.26 32.16 o 13 7 1 1133.65 1056.10 22.98 o 15 7 1 1010.61 1058.30 26.99 o -14 8 1 64.40 51.06 10.81 o -12 8 1 8257.60 8298.15 102.59 o -10 8 1 857.87 844.09 16.75 o -8 8 1 2246.51 2259.70 23.81 o -6 8 1 13591.60 13396.57 81.19 o -4 8 1 3297.48 4171.20 29.04 o -2 8 1 6812.83 7309.74 82.84 o 0 8 1 18372.60 17036.05 103.35 o 2 8 1 390.52 446.50 15.04 o 4 8 1 8523.04 7934.50 54.59 o 6 8 1 16834.26 16651.25 104.34 o 8 8 1 6074.14 6036.40 52.48 o 10 8 1 9257.02 9294.02 69.50 o 12 8 1 612.10 608.25 15.99 o 14 8 1 3.88 4.60 7.21 o -15 9 1 115.29 142.92 11.97 o -13 9 1 18.75 2.78 6.60 o -11 9 1 2413.69 2491.72 41.99 o -9 9 1 7102.17 7125.07 54.84 o -7 9 1 7425.17 7623.64 56.60 o -5 9 1 51.65 133.93 4.09 o -3 9 1 96.02 64.80 4.13 o -1 9 1 17259.38 16777.84 115.80 o 1 9 1 26629.63 25597.51 420.14 o 3 9 1 64.49 32.41 3.17 o 5 9 1 4909.53 4764.86 33.06 o 7 9 1 325.15 293.89 7.30 o 9 9 1 3.44 -2.54 3.35 o 11 9 1 2778.61 2779.34 32.71 o 13 9 1 372.13 342.00 15.11 o 15 9 1 1127.89 1092.01 30.10 o -14 10 1 2.32 -1.12 8.17 o -12 10 1 5818.12 5737.03 85.51 o -10 10 1 10.50 14.94 5.16 o -8 10 1 3.13 4.61 3.74 o -6 10 1 12220.69 11453.67 70.86 o -4 10 1 14.71 41.92 3.27 o -2 10 1 396.00 555.57 15.51 o 0 10 1 17545.93 16088.36 120.56 o 2 10 1 8161.37 8743.12 69.28 o 4 10 1 5443.55 5019.42 38.26 o 6 10 1 2928.29 3114.90 25.60 o 8 10 1 1161.17 1100.44 16.44 o 10 10 1 250.66 269.82 11.37 o 12 10 1 1498.38 1480.50 26.50 o 14 10 1 469.08 490.86 21.92 o -15 11 1 79.49 68.88 11.78 o -13 11 1 1433.01 1430.48 32.92 o -11 11 1 5457.80 5413.54 59.22 o -9 11 1 577.89 558.15 14.13 o -7 11 1 1762.70 1594.57 19.75 o -5 11 1 6343.84 5847.54 38.99 o -3 11 1 350.53 356.58 8.42 o -1 11 1 14649.16 14607.32 97.33 o 1 11 1 4269.81 4238.30 34.82 o 3 11 1 552.92 519.29 10.87 o 5 11 1 22293.38 22446.40 138.84 o 7 11 1 1182.67 1220.01 15.69 o 9 11 1 320.26 312.26 11.35 o 11 11 1 4791.47 4718.33 53.96 o 13 11 1 203.03 232.65 16.00 o 15 11 1 518.84 508.56 29.28 o -14 12 1 59.86 58.41 11.03 o -12 12 1 1077.41 1114.14 28.16 o -10 12 1 1180.33 1151.51 20.42 o -8 12 1 7680.74 7594.16 67.01 o -6 12 1 1292.30 1296.94 13.46 o -4 12 1 796.78 767.58 12.55 o -2 12 1 5419.16 5383.68 46.94 o 0 12 1 7809.75 7769.78 48.55 o 2 12 1 13177.32 13875.52 115.85 o 4 12 1 3847.64 3633.54 38.60 o 6 12 1 1058.71 1085.33 15.80 o 8 12 1 142.23 153.39 8.09 o 10 12 1 115.78 117.35 8.80 o 12 12 1 537.16 585.84 17.59 o 14 12 1 125.50 136.04 13.67 o -13 13 1 259.07 284.86 17.64 o -11 13 1 145.10 126.64 9.41 o -9 13 1 25.39 15.69 5.12 o -7 13 1 2543.77 2626.42 29.83 o -5 13 1 1447.26 1419.81 22.19 o -3 13 1 208.87 209.38 9.74 o -1 13 1 808.28 823.29 11.09 o 1 13 1 4686.21 4689.81 41.00 o 3 13 1 5807.94 6288.88 77.39 o 5 13 1 853.04 846.00 14.05 o 7 13 1 4.01 -0.10 3.74 o 9 13 1 24.68 20.02 5.38 o 11 13 1 1418.05 1415.52 24.42 o 13 13 1 1.35 7.10 7.39 o -14 14 1 292.00 298.95 27.03 o -12 14 1 52.98 27.27 8.31 o -10 14 1 231.53 213.40 10.77 o -8 14 1 177.07 203.15 9.25 o -6 14 1 938.44 946.91 16.50 o -4 14 1 19.06 18.53 3.77 o -2 14 1 1815.30 1636.71 22.35 o 0 14 1 3289.00 3086.24 22.94 o 2 14 1 47.13 87.26 5.37 o 4 14 1 1940.09 1875.76 26.36 o 6 14 1 39.93 32.05 5.36 o 8 14 1 161.33 170.06 9.14 o 10 14 1 223.10 208.21 10.77 o 12 14 1 539.62 573.79 17.92 o 14 14 1 18.85 39.02 23.12 o -13 15 1 15.19 6.74 8.39 o -11 15 1 178.20 197.33 11.01 o -9 15 1 89.47 85.14 7.34 o -7 15 1 446.32 461.60 12.92 o -5 15 1 40.41 58.44 6.65 o -3 15 1 5.82 3.23 3.49 o -1 15 1 410.83 468.40 8.73 o 1 15 1 16.78 23.46 2.71 o 3 15 1 4758.17 4961.43 47.94 o 5 15 1 363.40 421.98 14.96 o 7 15 1 17.42 23.35 5.82 o 9 15 1 96.34 108.02 7.94 o 11 15 1 142.62 149.78 10.08 o 13 15 1 24.21 15.35 7.94 o -12 16 1 233.86 224.25 18.36 o -10 16 1 463.56 444.43 14.86 o -8 16 1 789.79 901.59 23.91 o -6 16 1 2039.65 2078.37 26.17 o -4 16 1 1680.15 1732.95 28.75 o -2 16 1 533.06 481.17 10.84 o 0 16 1 154.49 131.31 10.42 o 2 16 1 5.15 -2.60 3.60 o 4 16 1 648.38 619.94 14.16 o 6 16 1 78.68 76.15 7.06 o 8 16 1 505.79 555.73 15.06 o 10 16 1 1661.14 1740.03 27.48 o 12 16 1 4.56 -6.33 6.33 o -11 17 1 39.76 44.83 8.08 o -9 17 1 211.35 222.14 11.55 o -7 17 1 226.95 264.06 10.36 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