#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221861.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_2221861_Fobs loop_ _publ_author_name 'Ding, Jun' 'Li, Xiao-Yan' _publ_section_title ; (2,6-Difluorobenzophenone)tris(trimethylphosphine)cobalt(0) ; _journal_coeditor_code XU2497 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m495 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.773 _cell_angle_gamma 90.000 _cell_length_a 14.2141 _cell_length_b 9.8203 _cell_length_c 19.2411 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8124 _[local]_cod_data_source_file xu2497Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 262.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1861.40 1152.27 29.66 o 2 0 0 68765.34 69453.12 1248.82 o 3 0 0 2284.29 2293.89 42.87 o 4 0 0 4488.58 4513.09 92.56 o 5 0 0 9427.66 9888.35 146.99 o 6 0 0 2719.28 2927.19 69.46 o 7 0 0 10789.25 10412.89 206.78 o 8 0 0 16082.15 15872.89 235.92 o 9 0 0 5513.71 5811.32 114.34 o 10 0 0 78.68 131.12 22.55 o 11 0 0 2787.25 2689.46 77.94 o 12 0 0 2816.68 2915.26 85.90 o 13 0 0 920.42 927.99 53.21 o 14 0 0 1191.79 1115.54 120.93 o 15 0 0 79.91 20.91 34.87 o 1 1 0 33889.00 36033.17 463.99 o 2 1 0 681.79 827.57 39.35 o 3 1 0 747.95 792.40 17.10 o 4 1 0 4227.30 4623.00 55.33 o 5 1 0 61.95 86.06 13.33 o 6 1 0 3813.42 3591.15 51.55 o 7 1 0 3111.55 2949.78 47.83 o 8 1 0 8410.38 8115.07 99.45 o 9 1 0 1901.99 1867.86 41.73 o 10 1 0 2798.63 2639.51 52.17 o 11 1 0 838.10 798.69 30.49 o 12 1 0 985.92 1097.94 37.13 o 13 1 0 939.33 1048.27 40.59 o 14 1 0 422.10 490.55 36.78 o 15 1 0 232.81 236.62 39.48 o 0 2 0 2607.09 3109.52 78.07 o 1 2 0 2691.42 2645.95 47.60 o 2 2 0 839.64 879.90 22.70 o 3 2 0 1116.89 1326.90 25.36 o 4 2 0 338.46 376.90 15.10 o 5 2 0 1778.27 1824.19 33.68 o 6 2 0 3.72 -2.44 7.23 o 7 2 0 6441.99 5975.76 78.44 o 8 2 0 169.34 125.26 13.43 o 9 2 0 1572.65 1507.47 37.67 o 10 2 0 19.67 16.58 11.32 o 11 2 0 95.05 70.05 14.80 o 12 2 0 120.71 128.29 18.12 o 13 2 0 444.33 497.95 29.79 o 14 2 0 228.97 305.55 31.29 o 15 2 0 360.34 336.45 43.04 o 1 3 0 15342.27 16301.24 231.43 o 2 3 0 42.93 40.32 9.29 o 3 3 0 4310.52 4292.84 66.66 o 4 3 0 296.41 251.83 14.42 o 5 3 0 3160.33 3249.45 51.12 o 6 3 0 3883.75 3839.76 58.79 o 7 3 0 193.98 217.92 19.15 o 8 3 0 1363.78 1355.98 35.73 o 9 3 0 1.43 -9.16 9.16 o 10 3 0 57.66 72.40 16.50 o 11 3 0 29.56 15.08 12.65 o 12 3 0 282.65 296.20 24.69 o 13 3 0 107.93 125.76 31.84 o 14 3 0 246.14 253.25 34.99 o 15 3 0 385.56 403.26 38.45 o 0 4 0 977.90 972.93 50.29 o 1 4 0 3829.49 4528.73 104.57 o 2 4 0 2046.45 2124.61 45.38 o 3 4 0 31.44 7.16 9.58 o 4 4 0 11106.41 11229.44 126.37 o 5 4 0 2475.28 2632.84 47.93 o 6 4 0 869.08 822.88 34.42 o 7 4 0 1745.70 1721.12 40.94 o 8 4 0 599.36 680.77 41.84 o 9 4 0 29.86 36.45 13.19 o 10 4 0 301.23 294.51 22.95 o 11 4 0 235.71 273.93 23.59 o 12 4 0 31.34 26.01 15.17 o 13 4 0 418.00 432.81 35.60 o 14 4 0 24.98 23.57 20.66 o 15 4 0 96.91 103.21 27.69 o 1 5 0 5.55 -15.70 15.70 o 2 5 0 205.55 177.81 45.22 o 3 5 0 274.11 296.08 26.34 o 4 5 0 2309.84 2230.84 53.27 o 5 5 0 576.24 588.06 30.80 o 6 5 0 1317.14 1351.05 37.55 o 7 5 0 122.14 119.21 16.46 o 8 5 0 479.38 470.16 25.93 o 9 5 0 125.43 122.62 17.85 o 10 5 0 443.56 529.16 29.60 o 11 5 0 314.31 343.78 26.67 o 12 5 0 514.02 523.39 32.38 o 13 5 0 0.61 15.67 19.62 o 14 5 0 47.16 22.57 23.12 o 15 5 0 62.35 51.51 26.83 o 0 6 0 3144.92 3155.85 117.46 o 1 6 0 2700.42 2740.27 92.80 o 2 6 0 435.19 427.80 40.18 o 3 6 0 3344.88 3223.49 85.68 o 4 6 0 668.91 542.22 31.01 o 5 6 0 3.35 6.83 11.97 o 6 6 0 286.28 324.38 23.73 o 7 6 0 13.56 -6.59 17.39 o 8 6 0 129.80 128.85 18.86 o 9 6 0 912.05 888.83 36.94 o 10 6 0 8.06 11.96 15.50 o 11 6 0 921.17 937.13 53.19 o 12 6 0 125.77 86.05 23.93 o 13 6 0 48.11 17.89 22.36 o 14 6 0 30.52 -3.37 21.78 o 1 7 0 1329.06 1344.49 58.14 o 2 7 0 1531.90 1447.81 60.89 o 3 7 0 1410.85 1302.45 57.74 o 4 7 0 699.93 707.59 86.30 o 5 7 0 1222.66 1203.53 57.26 o 6 7 0 27.75 36.10 22.25 o 7 7 0 314.21 303.48 25.83 o 8 7 0 202.39 228.32 24.32 o 9 7 0 1.71 -14.44 14.44 o 10 7 0 1116.49 1184.97 68.85 o 11 7 0 150.23 158.44 25.01 o 12 7 0 389.99 483.16 41.13 o 13 7 0 4.62 -6.40 22.47 o 0 8 0 818.83 1024.47 81.82 o 1 8 0 126.16 151.42 31.20 o 2 8 0 1241.95 1285.29 63.50 o 3 8 0 827.78 869.22 54.61 o 4 8 0 1541.73 1583.04 70.07 o 5 8 0 112.52 84.14 27.57 o 6 8 0 403.93 513.15 51.48 o 7 8 0 82.78 77.45 22.56 o 8 8 0 0.20 -9.09 16.71 o 9 8 0 611.76 612.52 36.56 o 10 8 0 44.35 31.43 22.41 o 11 8 0 509.39 544.78 43.90 o 12 8 0 3.84 11.56 24.25 o 1 9 0 231.44 278.07 40.91 o 2 9 0 163.25 151.62 34.55 o 3 9 0 555.35 550.85 50.49 o 4 9 0 134.61 142.73 47.72 o 5 9 0 468.22 411.06 45.77 o 6 9 0 169.53 145.79 52.72 o 7 9 0 5.55 -16.41 18.99 o 8 9 0 245.84 206.07 31.51 o 9 9 0 17.51 24.68 22.03 o 10 9 0 157.03 140.64 37.01 o 11 9 0 8.62 8.08 20.74 o 0 10 0 10.11 60.50 45.22 o 1 10 0 11.91 13.75 28.56 o 2 10 0 34.72 13.50 44.70 o 3 10 0 8.73 -4.52 42.47 o 4 10 0 217.25 251.82 45.65 o 5 10 0 173.49 172.91 63.56 o 6 10 0 1.21 35.76 24.36 o 7 10 0 154.17 155.19 30.74 o 8 10 0 65.67 28.72 25.70 o 9 10 0 18.63 45.30 25.24 o 1 11 0 12.15 -52.48 52.48 o 2 11 0 0.16 -28.92 30.59 o 3 11 0 86.34 71.09 39.35 o 4 11 0 14.95 25.93 38.69 o 5 11 0 18.69 51.78 38.85 o 6 11 0 39.00 37.48 25.30 o 0 12 0 91.80 110.44 59.39 o 1 12 0 5.12 -25.58 25.58 o -16 1 1 42.82 38.31 35.15 o -15 1 1 0.28 -3.41 23.16 o -14 1 1 0.88 18.16 23.99 o -13 1 1 10.27 13.90 14.49 o -12 1 1 8.02 18.10 13.25 o -11 1 1 305.95 274.28 20.66 o -10 1 1 120.57 108.74 15.66 o -9 1 1 762.20 824.18 27.48 o -8 1 1 378.45 398.97 18.93 o -7 1 1 65.40 47.00 9.24 o -6 1 1 1018.09 1080.80 25.29 o -5 1 1 5565.45 5813.46 68.49 o -4 1 1 564.94 569.38 15.76 o -3 1 1 9436.62 9265.35 92.64 o -2 1 1 724.27 657.94 18.54 o -1 1 1 25.00 29.63 3.91 o 0 1 1 3737.80 3627.29 55.34 o 1 1 1 0.43 -0.30 4.75 o 2 1 1 3589.16 3546.60 73.11 o 3 1 1 2684.55 2886.87 55.10 o 4 1 1 252.85 247.72 11.26 o 5 1 1 342.05 370.97 18.88 o 6 1 1 313.09 294.92 24.29 o 7 1 1 318.91 305.27 20.51 o 8 1 1 197.35 187.67 19.25 o 9 1 1 1042.59 1063.00 31.45 o 10 1 1 94.65 92.31 14.27 o 11 1 1 223.95 223.58 20.04 o 12 1 1 49.76 43.00 14.15 o 13 1 1 27.91 5.74 13.72 o 14 1 1 0.85 9.23 16.45 o 15 1 1 124.56 162.19 47.09 o -16 2 1 29.69 73.83 31.47 o -15 2 1 0.12 -3.37 22.80 o -14 2 1 110.44 130.61 34.42 o -13 2 1 290.97 313.29 29.54 o -12 2 1 217.67 194.24 20.37 o -11 2 1 86.24 65.11 14.37 o -10 2 1 261.71 241.67 18.92 o -9 2 1 1074.82 1007.53 30.71 o -8 2 1 7.29 5.63 8.59 o -7 2 1 1877.76 1811.52 37.01 o -6 2 1 287.44 316.69 15.76 o -5 2 1 280.25 287.58 14.21 o -4 2 1 88.09 88.71 9.33 o -3 2 1 5599.50 5769.85 66.46 o -2 2 1 1341.53 1454.81 28.92 o -1 2 1 13606.35 13282.64 148.30 o 0 2 1 13447.91 13634.15 189.23 o 1 2 1 21994.72 22448.17 301.86 o 2 2 1 112.18 112.53 10.30 o 3 2 1 5321.15 5451.49 64.05 o 4 2 1 3038.57 2864.05 42.42 o 5 2 1 9.76 47.40 8.59 o 6 2 1 2264.13 2166.28 39.68 o 7 2 1 56.52 66.32 10.78 o 8 2 1 5735.18 5387.85 107.50 o 9 2 1 97.93 91.77 13.44 o 10 2 1 201.43 191.03 18.18 o 11 2 1 305.98 313.82 29.76 o 12 2 1 54.54 44.96 14.29 o 13 2 1 17.71 5.37 14.50 o 14 2 1 1.49 -0.61 15.52 o 15 2 1 52.83 -8.47 34.10 o -16 3 1 35.39 54.12 31.29 o -15 3 1 318.19 300.61 56.92 o -14 3 1 25.72 28.69 20.01 o -13 3 1 521.57 446.99 34.71 o -12 3 1 444.35 371.22 25.71 o -11 3 1 45.54 43.74 13.85 o -10 3 1 70.67 74.29 14.47 o -9 3 1 112.47 123.33 15.51 o -8 3 1 2953.03 2793.65 84.55 o -7 3 1 1013.44 845.24 26.73 o -6 3 1 939.03 1034.29 27.88 o -5 3 1 2.37 10.46 8.62 o -4 3 1 1813.63 1925.03 35.84 o -3 3 1 3786.08 3937.11 62.26 o -2 3 1 20732.56 21903.08 211.19 o -1 3 1 2256.58 2329.94 51.96 o 0 3 1 17402.84 17978.77 252.05 o 1 3 1 1237.75 1257.89 38.07 o 2 3 1 2602.85 2845.04 53.40 o 3 3 1 129.98 213.52 15.61 o 4 3 1 915.49 1011.42 25.60 o 5 3 1 1529.34 1657.31 46.42 o 6 3 1 318.73 270.06 16.58 o 7 3 1 4052.21 3859.32 61.73 o 8 3 1 59.97 59.02 13.45 o 9 3 1 1499.43 1324.75 37.19 o 10 3 1 104.34 87.51 15.10 o 11 3 1 19.83 2.89 12.27 o 12 3 1 37.22 14.96 13.91 o 13 3 1 2.36 1.76 14.83 o 14 3 1 432.95 429.24 37.54 o 15 3 1 100.95 90.51 45.77 o -16 4 1 89.17 151.26 39.24 o -15 4 1 40.91 54.96 30.09 o -14 4 1 550.40 578.90 41.70 o -13 4 1 3.45 -10.02 19.49 o -12 4 1 192.03 184.62 29.85 o -11 4 1 231.35 275.16 40.20 o -10 4 1 0.66 2.35 12.01 o -9 4 1 84.70 79.06 14.70 o -8 4 1 543.13 567.58 26.05 o -7 4 1 3726.28 3563.80 61.08 o -6 4 1 3584.71 3599.83 59.44 o -5 4 1 671.60 621.70 23.25 o -4 4 1 3069.48 2978.57 50.03 o -3 4 1 171.00 175.16 15.71 o -2 4 1 4246.30 4506.02 87.95 o -1 4 1 206.30 293.80 30.91 o 0 4 1 1307.99 1380.83 43.03 o 1 4 1 7130.33 7202.60 124.87 o 2 4 1 271.46 253.98 27.33 o 3 4 1 958.40 1089.06 33.15 o 4 4 1 811.42 837.14 30.80 o 5 4 1 1855.34 1835.96 39.57 o 6 4 1 2904.36 2884.09 62.06 o 7 4 1 414.47 386.76 21.80 o 8 4 1 1122.26 982.80 32.70 o 9 4 1 11.68 -1.95 11.67 o 10 4 1 18.42 11.79 12.56 o 11 4 1 21.51 -11.32 12.40 o 12 4 1 6.09 13.20 14.60 o 13 4 1 399.42 439.71 30.48 o 14 4 1 31.24 40.84 22.05 o 15 4 1 323.15 351.81 65.15 o -15 5 1 167.23 177.77 39.02 o -14 5 1 4.22 8.77 21.76 o -13 5 1 158.22 167.66 27.95 o -12 5 1 4.13 -1.14 18.45 o -11 5 1 11.51 34.75 15.64 o -10 5 1 20.35 34.44 14.65 o -9 5 1 47.55 67.99 15.66 o -8 5 1 398.10 435.48 25.42 o -7 5 1 932.56 903.27 42.80 o -6 5 1 1726.95 1667.59 54.23 o -5 5 1 397.14 411.55 22.21 o -4 5 1 1626.69 1714.25 45.56 o -3 5 1 71.97 79.31 14.98 o -2 5 1 3915.88 4341.40 93.47 o -1 5 1 255.65 230.68 23.20 o 0 5 1 1336.31 1223.76 44.61 o 1 5 1 58.18 38.21 14.80 o 2 5 1 1550.89 1599.25 43.52 o 3 5 1 128.94 131.64 21.96 o 4 5 1 810.26 893.41 49.03 o 5 5 1 687.46 693.11 32.73 o 6 5 1 1654.02 1680.04 66.87 o 7 5 1 483.11 415.31 24.09 o 8 5 1 72.59 118.50 17.21 o 9 5 1 25.12 26.12 13.66 o 10 5 1 207.28 185.06 21.46 o 11 5 1 44.15 44.35 16.97 o 12 5 1 111.70 124.68 21.06 o 13 5 1 0.51 17.41 16.96 o 14 5 1 398.10 432.84 39.91 o 15 5 1 13.82 -3.20 40.91 o -14 6 1 73.27 89.36 28.38 o -13 6 1 1.59 -4.97 20.82 o -12 6 1 60.41 48.62 22.45 o -11 6 1 31.10 60.35 18.12 o -10 6 1 43.69 48.41 16.39 o -9 6 1 102.87 105.53 27.67 o -8 6 1 244.76 269.62 25.52 o -7 6 1 208.55 206.12 21.12 o -6 6 1 165.56 134.48 21.91 o -5 6 1 302.82 348.56 20.76 o -4 6 1 210.80 210.22 22.19 o -3 6 1 72.04 61.05 23.03 o -2 6 1 292.02 282.15 29.06 o -1 6 1 1.70 5.18 15.24 o 0 6 1 932.78 883.93 73.21 o 1 6 1 7.24 12.99 16.40 o 2 6 1 998.50 1080.91 48.20 o 3 6 1 174.67 205.82 36.87 o 4 6 1 68.32 72.58 21.49 o 5 6 1 535.62 541.67 32.14 o 6 6 1 3.35 2.19 10.93 o 7 6 1 257.34 215.14 21.30 o 8 6 1 7.57 -1.95 13.54 o 9 6 1 11.60 21.44 14.71 o 10 6 1 91.72 68.86 18.36 o 11 6 1 78.50 72.09 18.78 o 12 6 1 9.68 35.24 18.14 o 13 6 1 249.33 229.10 33.21 o 14 6 1 29.16 11.29 23.30 o -14 7 1 5.57 -10.63 22.77 o -13 7 1 89.34 33.03 24.66 o -12 7 1 4.54 17.12 23.05 o -11 7 1 158.58 148.31 28.07 o -10 7 1 137.04 114.38 23.04 o -9 7 1 1.90 -1.62 17.48 o -8 7 1 241.10 295.24 32.08 o -7 7 1 234.52 224.50 24.29 o -6 7 1 51.60 39.37 15.60 o -5 7 1 0.09 -5.07 19.56 o -4 7 1 662.20 534.93 41.14 o -3 7 1 33.35 5.89 20.78 o -2 7 1 1112.23 956.30 51.39 o -1 7 1 577.25 555.29 40.83 o 0 7 1 152.64 213.25 30.58 o 1 7 1 1595.48 1694.35 85.85 o 2 7 1 66.39 119.41 36.26 o 3 7 1 767.26 806.53 86.34 o 4 7 1 2.46 -10.56 18.69 o 5 7 1 2.15 18.16 22.17 o 6 7 1 2.61 4.76 15.91 o 7 7 1 187.32 204.15 22.66 o 8 7 1 3.80 1.83 14.57 o 9 7 1 565.51 595.21 33.90 o 10 7 1 351.85 341.53 29.37 o 11 7 1 4.31 1.81 17.31 o 12 7 1 178.12 194.78 28.07 o 13 7 1 16.56 3.81 25.16 o -12 8 1 239.37 268.84 37.09 o -11 8 1 67.50 34.80 22.91 o -10 8 1 318.37 298.17 29.73 o -9 8 1 340.16 326.68 26.50 o -8 8 1 152.49 151.07 23.12 o -7 8 1 153.81 171.56 26.99 o -6 8 1 26.97 2.46 23.37 o -5 8 1 77.65 119.60 29.96 o -4 8 1 0.05 -12.11 21.25 o -3 8 1 532.84 533.60 100.86 o -2 8 1 61.90 33.69 31.29 o -1 8 1 1210.45 1199.65 81.96 o 0 8 1 232.41 228.43 35.03 o 1 8 1 87.16 20.47 24.10 o 2 8 1 885.02 1019.96 57.73 o 3 8 1 2.02 -21.25 21.25 o 4 8 1 283.65 297.45 69.08 o 5 8 1 115.44 96.38 28.04 o 6 8 1 246.58 289.86 27.79 o 7 8 1 19.62 28.26 20.75 o 8 8 1 467.48 511.66 39.30 o 9 8 1 147.30 111.93 22.44 o 10 8 1 118.09 132.28 23.82 o 11 8 1 181.71 191.57 28.05 o 12 8 1 4.82 -20.62 20.62 o -11 9 1 425.58 363.41 41.09 o -10 9 1 72.11 125.14 28.58 o -9 9 1 230.19 223.28 33.08 o -8 9 1 166.87 183.86 30.92 o -7 9 1 19.64 19.34 21.67 o -6 9 1 597.21 641.63 43.51 o -5 9 1 32.95 69.10 30.24 o -4 9 1 906.82 877.16 58.35 o -3 9 1 5.74 -6.44 23.94 o -2 9 1 618.48 645.16 53.36 o -1 9 1 91.90 67.78 30.62 o 0 9 1 288.49 258.91 40.00 o 1 9 1 311.04 287.43 41.12 o 2 9 1 6.16 -31.39 37.16 o 3 9 1 338.04 439.47 45.96 o 4 9 1 15.64 0.84 26.19 o 5 9 1 566.97 604.32 52.34 o 6 9 1 65.38 31.03 21.72 o 7 9 1 288.73 284.02 35.46 o 8 9 1 3.92 45.46 21.89 o 9 9 1 48.37 17.35 20.22 o 10 9 1 246.32 211.49 33.10 o 11 9 1 64.53 43.80 24.48 o -9 10 1 9.30 6.31 27.39 o -8 10 1 304.33 353.83 40.68 o -7 10 1 183.71 248.58 40.52 o -6 10 1 9.53 -21.73 21.73 o -5 10 1 1016.15 984.53 66.61 o -4 10 1 43.05 70.33 35.39 o -3 10 1 1484.05 1590.88 200.60 o -2 10 1 31.83 -9.20 28.91 o -1 10 1 476.41 482.49 52.23 o 0 10 1 6.66 -27.66 28.23 o 1 10 1 223.69 281.44 46.29 o 2 10 1 421.36 431.95 51.82 o 3 10 1 443.51 507.83 54.91 o 4 10 1 1434.42 1561.40 82.48 o 5 10 1 268.69 303.32 47.51 o 6 10 1 620.57 708.67 49.14 o 7 10 1 0.96 -24.58 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