#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230828.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_2230828_Fobs loop_ _publ_author_name 'Jia, Jiong' 'Wang, Chenggen' 'Liu, Nazhen' 'Li, Xiaoyan' _publ_section_title ; {2-[(Benzylphenylphosphanyl-\kP)methyl]phenyl-\kC^1^}iodidobis(trimethylphosphane)cobalt(II) ; _journal_coeditor_code PK2321 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m991 _journal_volume 67 _journal_year 2011 _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 109.120 _cell_angle_gamma 90.000 _cell_length_a 16.9282 _cell_length_b 10.6239 _cell_length_c 16.7590 _exptl_crystal_F_000 1268.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file pk2321Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lnc in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.80 _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 2 0 0 63496.76 68721.88 2386.95 o 3 0 0 39269.25 39720.32 1393.33 o 4 0 0 888.21 1059.63 50.25 o 5 0 0 11567.74 12447.99 352.80 o 6 0 0 3379.82 3005.76 108.61 o 7 0 0 26.06 26.99 27.15 o 8 0 0 2281.40 2396.63 102.37 o 9 0 0 7415.28 7288.26 232.19 o 10 0 0 1482.01 1420.65 85.79 o 11 0 0 291.83 204.26 45.53 o 12 0 0 369.63 276.42 51.94 o 13 0 0 480.96 633.01 98.73 o 14 0 0 1026.39 1396.60 140.18 o 15 0 0 369.70 296.39 87.19 o 16 0 0 317.25 354.48 96.48 o 17 0 0 865.97 1213.95 143.45 o 18 0 0 27.95 7.35 74.53 o 19 0 0 432.71 620.65 126.60 o 1 1 0 79962.22 87207.06 2144.60 o 2 1 0 25842.13 26762.85 664.39 o 3 1 0 1311.14 1739.66 64.32 o 4 1 0 4462.34 4659.06 142.48 o 5 1 0 2608.90 2284.65 60.55 o 6 1 0 502.71 671.95 32.42 o 7 1 0 5755.62 5886.91 132.27 o 8 1 0 5949.11 5920.84 136.66 o 9 1 0 5.95 -16.01 22.94 o 10 1 0 5051.38 4989.25 127.58 o 11 1 0 1062.74 1153.23 57.59 o 12 1 0 23.06 18.38 27.65 o 13 1 0 27.37 51.42 31.68 o 14 1 0 24.14 7.94 33.31 o 15 1 0 920.92 1108.05 107.88 o 16 1 0 310.61 416.73 86.22 o 17 1 0 42.43 -60.37 40.25 o 18 1 0 161.21 251.54 63.91 o 0 2 0 6220.74 7823.37 209.54 o 1 2 0 11208.60 11994.28 221.23 o 2 2 0 216.48 151.97 17.37 o 3 2 0 580.00 468.72 25.41 o 4 2 0 323.35 226.65 18.79 o 5 2 0 550.35 567.36 27.33 o 6 2 0 355.53 375.02 36.49 o 7 2 0 4618.40 4402.66 122.91 o 8 2 0 19.03 15.55 17.68 o 9 2 0 4351.31 4013.90 104.33 o 10 2 0 3596.58 3241.95 153.25 o 11 2 0 1507.84 1495.24 64.50 o 12 2 0 298.86 354.49 39.95 o 13 2 0 0.69 -16.65 30.70 o 14 2 0 353.14 424.49 55.69 o 15 2 0 1.91 -4.64 36.43 o 16 2 0 118.15 83.79 47.51 o 17 2 0 1.02 -52.63 44.46 o 18 2 0 37.38 78.19 62.64 o 1 3 0 223.12 313.16 18.58 o 2 3 0 271.85 433.93 21.45 o 3 3 0 2139.23 2014.95 56.97 o 4 3 0 4562.22 4914.01 121.61 o 5 3 0 165.06 173.66 18.15 o 6 3 0 9970.79 9715.67 197.51 o 7 3 0 1243.19 1173.50 45.78 o 8 3 0 4407.33 3918.31 99.26 o 9 3 0 2348.39 2263.08 72.67 o 10 3 0 229.40 203.52 32.93 o 11 3 0 268.34 258.13 34.28 o 12 3 0 201.16 153.52 69.75 o 13 3 0 345.48 398.84 68.18 o 14 3 0 47.96 47.89 43.89 o 15 3 0 163.86 98.13 58.17 o 16 3 0 16.88 48.27 59.12 o 17 3 0 19.24 60.95 66.93 o 18 3 0 50.40 113.91 69.90 o 0 4 0 18277.75 20968.11 548.52 o 1 4 0 3030.83 3199.23 75.40 o 2 4 0 785.77 1050.83 37.50 o 3 4 0 20320.54 22215.99 411.95 o 4 4 0 803.08 933.11 36.28 o 5 4 0 3922.68 3876.11 93.12 o 6 4 0 1264.77 1344.04 48.87 o 7 4 0 11813.05 11267.68 230.36 o 8 4 0 1041.06 996.80 45.36 o 9 4 0 24.16 48.50 21.36 o 10 4 0 117.21 138.55 26.43 o 11 4 0 71.71 46.28 40.06 o 12 4 0 168.93 248.65 58.43 o 13 4 0 6.95 3.36 48.03 o 14 4 0 1070.06 1066.02 101.69 o 15 4 0 60.67 42.96 57.73 o 16 4 0 24.03 66.18 78.62 o 17 4 0 166.02 224.17 77.26 o 18 4 0 30.66 75.02 110.42 o 1 5 0 1073.28 971.63 38.92 o 2 5 0 9372.98 9907.57 199.00 o 3 5 0 5623.36 6227.18 135.10 o 4 5 0 1257.10 1056.76 42.08 o 5 5 0 2118.38 1939.12 60.33 o 6 5 0 1839.09 1864.29 61.39 o 7 5 0 565.38 474.73 33.76 o 8 5 0 210.09 244.27 28.97 o 9 5 0 17.98 3.83 25.98 o 10 5 0 966.36 1038.35 88.92 o 11 5 0 257.39 255.11 61.57 o 12 5 0 528.95 491.27 76.37 o 13 5 0 0.07 11.01 48.97 o 14 5 0 88.24 94.61 59.98 o 15 5 0 1.53 -20.58 54.94 o 16 5 0 39.47 130.16 66.65 o 17 5 0 11.51 3.46 63.59 o 0 6 0 1137.72 948.22 57.97 o 1 6 0 2495.66 2535.11 71.08 o 2 6 0 34.18 5.02 17.06 o 3 6 0 123.97 77.73 18.70 o 4 6 0 2206.83 2409.23 103.05 o 5 6 0 119.74 142.88 21.77 o 6 6 0 3003.34 2998.62 107.84 o 7 6 0 656.14 661.46 54.97 o 8 6 0 1804.89 1732.09 70.56 o 9 6 0 852.64 774.18 63.11 o 10 6 0 696.58 703.56 65.27 o 11 6 0 13.48 61.66 50.30 o 12 6 0 991.47 775.46 214.20 o 13 6 0 807.11 918.77 99.67 o 14 6 0 44.70 16.98 56.92 o 15 6 0 133.61 114.75 68.58 o 16 6 0 11.41 -22.57 66.11 o 1 7 0 177.78 158.09 23.66 o 2 7 0 1085.12 1101.59 51.74 o 3 7 0 865.40 987.08 83.82 o 4 7 0 1.63 -6.47 25.89 o 5 7 0 1587.47 1915.13 141.17 o 6 7 0 1283.96 1197.42 71.67 o 7 7 0 227.69 227.31 44.35 o 8 7 0 2075.71 2307.30 144.65 o 9 7 0 253.18 361.59 54.72 o 10 7 0 234.37 185.16 73.51 o 11 7 0 1667.69 1584.37 95.51 o 12 7 0 33.42 83.22 47.78 o 13 7 0 259.97 171.16 53.30 o 14 7 0 212.24 210.85 56.25 o 15 7 0 60.12 -46.92 60.56 o 0 8 0 1508.70 1244.52 164.22 o 1 8 0 134.87 87.43 29.40 o 2 8 0 159.36 80.01 29.94 o 3 8 0 253.29 274.37 53.00 o 4 8 0 899.61 1036.08 95.41 o 5 8 0 4.41 -24.40 30.82 o 6 8 0 5.26 -10.68 36.59 o 7 8 0 1628.67 1649.08 91.17 o 8 8 0 1050.16 1225.40 83.63 o 9 8 0 941.81 1100.31 81.43 o 10 8 0 909.88 1142.57 85.21 o 11 8 0 0.32 16.14 45.20 o 12 8 0 145.27 199.98 53.68 o 13 8 0 5.83 -32.98 47.15 o 14 8 0 183.60 99.50 68.96 o 1 9 0 217.28 180.97 56.56 o 2 9 0 306.15 198.09 56.24 o 3 9 0 134.04 37.80 31.72 o 4 9 0 214.48 195.91 44.04 o 5 9 0 0.19 9.95 35.92 o 6 9 0 301.70 386.18 53.73 o 7 9 0 31.19 41.25 43.15 o 8 9 0 250.44 465.53 63.85 o 9 9 0 219.87 224.01 56.29 o 10 9 0 12.05 32.04 46.44 o 11 9 0 3.58 5.10 49.74 o 12 9 0 54.29 28.09 58.19 o 13 9 0 22.12 -57.04 62.55 o 0 10 0 150.96 151.51 83.92 o 1 10 0 54.08 -10.70 66.26 o 2 10 0 919.51 869.31 125.68 o 3 10 0 18.89 -12.75 45.76 o 4 10 0 635.24 493.37 79.84 o 5 10 0 13.62 -23.71 46.75 o 6 10 0 192.45 288.00 64.13 o 7 10 0 16.66 87.31 46.16 o 8 10 0 42.27 -8.22 43.94 o 9 10 0 193.99 117.33 47.71 o 10 10 0 25.27 17.33 50.69 o 11 10 0 9.87 95.28 55.48 o 1 11 0 876.16 1066.55 105.70 o 2 11 0 0.77 -22.90 50.91 o 3 11 0 1132.00 1025.26 134.16 o 4 11 0 182.36 281.67 110.42 o 5 11 0 38.67 23.43 59.12 o 6 11 0 59.99 -27.70 56.63 o 7 11 0 17.74 2.31 60.35 o 8 11 0 33.89 63.57 66.24 o 9 11 0 0.79 23.80 113.94 o 0 12 0 135.68 176.02 85.05 o 1 12 0 0.05 19.81 71.32 o 2 12 0 108.93 74.13 61.76 o 3 12 0 31.61 -5.71 57.26 o 4 12 0 68.52 85.58 65.17 o 5 12 0 13.46 46.68 64.04 o -19 1 1 0.25 -6.27 66.21 o -18 1 1 46.04 51.53 51.51 o -17 1 1 149.14 49.30 82.14 o -16 1 1 19.61 -1.84 38.66 o -15 1 1 17.65 5.67 37.39 o -14 1 1 31.25 49.53 40.76 o -13 1 1 266.72 310.25 46.44 o -12 1 1 21.83 -1.86 22.23 o -11 1 1 292.70 324.58 41.64 o -10 1 1 577.00 477.95 43.91 o -9 1 1 5478.51 5369.01 130.79 o -8 1 1 4909.78 4912.18 164.83 o -7 1 1 15415.75 15171.17 298.47 o -6 1 1 3760.74 4625.33 230.52 o -5 1 1 11320.77 11099.38 387.99 o -4 1 1 23292.29 25878.03 430.62 o -3 1 1 1602.97 1927.73 68.56 o -2 1 1 22157.26 26806.54 666.67 o -1 1 1 4318.66 5108.58 191.13 o 0 1 1 5476.56 6350.77 163.16 o 1 1 1 24779.17 25935.07 643.32 o 2 1 1 8455.96 8763.17 190.27 o 3 1 1 14984.00 15250.20 279.73 o 4 1 1 2640.92 2855.66 79.60 o 5 1 1 1201.67 1263.49 42.84 o 6 1 1 2.68 10.45 15.15 o 7 1 1 112.68 120.44 21.62 o 8 1 1 375.38 439.82 32.68 o 9 1 1 14.91 -13.32 20.41 o 10 1 1 411.95 459.64 41.97 o 11 1 1 730.24 654.65 47.52 o 12 1 1 1666.35 1862.26 89.56 o 13 1 1 369.48 387.37 64.91 o 14 1 1 920.82 962.12 72.83 o 15 1 1 576.90 753.05 71.63 o 16 1 1 24.05 87.67 54.35 o 17 1 1 138.70 74.78 53.50 o 18 1 1 28.02 5.79 51.96 o -19 2 1 28.91 -21.73 61.64 o -18 2 1 3.60 49.17 58.98 o -17 2 1 21.37 41.87 57.43 o -16 2 1 1.55 -17.63 37.31 o -15 2 1 76.68 117.10 42.17 o -14 2 1 183.24 214.51 42.49 o -13 2 1 162.10 193.23 37.06 o -12 2 1 38.52 1.03 30.09 o -11 2 1 44.84 -17.81 19.69 o -10 2 1 0.39 17.34 18.42 o -9 2 1 5960.43 5938.75 139.25 o -8 2 1 11443.38 10949.51 224.36 o -7 2 1 1162.05 1205.45 111.70 o -6 2 1 10464.64 9961.30 227.82 o -5 2 1 16551.49 17692.49 378.73 o -4 2 1 1656.28 1535.81 49.24 o -3 2 1 17378.88 18807.73 394.00 o -2 2 1 85.53 96.60 19.01 o -1 2 1 31662.29 38168.02 1269.73 o 0 2 1 52693.21 58994.44 1199.93 o 1 2 1 9635.60 9575.97 180.05 o 2 2 1 27181.05 29120.22 601.88 o 3 2 1 59706.00 60944.68 1246.87 o 4 2 1 17256.69 16909.19 364.02 o 5 2 1 304.60 320.29 36.44 o 6 2 1 1630.90 1540.37 49.34 o 7 2 1 41.42 18.58 17.77 o 8 2 1 317.37 331.10 29.07 o 9 2 1 589.47 573.55 42.37 o 10 2 1 460.29 443.31 38.82 o 11 2 1 56.64 32.20 30.30 o 12 2 1 730.65 624.10 56.28 o 13 2 1 2356.52 2718.80 134.15 o 14 2 1 103.55 268.55 56.16 o 15 2 1 82.54 84.28 42.99 o 16 2 1 681.73 752.74 73.97 o 17 2 1 41.93 99.19 49.13 o 18 2 1 1.28 13.17 77.19 o -18 3 1 0.80 -34.56 59.99 o -17 3 1 79.32 122.11 66.18 o -16 3 1 0.58 -0.33 63.35 o -15 3 1 82.43 48.13 100.62 o -14 3 1 82.11 112.63 40.56 o -13 3 1 0.24 34.06 30.61 o -12 3 1 0.31 -33.83 23.86 o -11 3 1 2030.86 2139.33 75.62 o -10 3 1 6280.60 6056.35 172.70 o -9 3 1 7.48 -9.71 23.89 o -8 3 1 8112.47 7695.86 167.36 o -7 3 1 16784.82 16823.26 326.95 o -6 3 1 374.65 347.08 29.19 o -5 3 1 12125.50 11832.14 262.64 o -4 3 1 18613.91 19224.50 407.92 o -3 3 1 8702.82 9058.03 203.29 o -2 3 1 27794.35 30497.70 551.39 o -1 3 1 5635.38 5649.10 114.31 o 0 3 1 275.87 347.85 25.08 o 1 3 1 48417.59 51933.35 926.38 o 2 3 1 23952.23 23063.13 422.33 o 3 3 1 4824.77 5285.56 128.17 o 4 3 1 19477.00 18837.65 404.45 o 5 3 1 638.33 604.16 33.29 o 6 3 1 293.34 323.24 24.22 o 7 3 1 229.06 224.25 23.16 o 8 3 1 19.73 23.35 18.64 o 9 3 1 17.83 12.14 15.58 o 10 3 1 1256.79 1057.63 82.83 o 11 3 1 1301.72 1235.50 70.04 o 12 3 1 478.11 622.70 56.98 o 13 3 1 4.88 11.60 34.37 o 14 3 1 482.43 732.85 67.84 o 15 3 1 784.09 1076.15 98.82 o 16 3 1 14.72 -10.62 54.50 o 17 3 1 11.70 52.18 65.47 o 18 3 1 67.88 123.45 99.34 o -18 4 1 186.55 -14.18 67.56 o -17 4 1 30.92 -50.58 57.07 o -16 4 1 208.70 270.16 70.55 o -15 4 1 123.17 104.70 57.96 o -14 4 1 20.72 24.65 47.47 o -13 4 1 357.61 405.34 93.16 o -12 4 1 197.09 220.85 57.15 o -11 4 1 19.53 35.59 23.90 o -10 4 1 1007.28 1079.11 51.25 o -9 4 1 7809.20 7608.13 170.71 o -8 4 1 616.03 655.63 36.86 o -7 4 1 4476.63 4456.92 107.21 o -6 4 1 8701.67 8579.56 177.59 o -5 4 1 12.16 -2.42 23.91 o -4 4 1 5819.95 5806.89 123.36 o -3 4 1 2910.11 2595.24 79.31 o -2 4 1 939.85 914.50 33.26 o -1 4 1 199.20 154.07 17.95 o 0 4 1 5335.44 5317.46 113.06 o 1 4 1 12711.84 13522.00 258.03 o 2 4 1 2089.80 2402.96 63.00 o 3 4 1 21480.23 21329.45 398.28 o 4 4 1 1755.46 1427.87 48.36 o 5 4 1 309.92 330.86 54.08 o 6 4 1 939.28 958.89 40.47 o 7 4 1 65.62 58.25 18.79 o 8 4 1 171.14 165.89 24.24 o 9 4 1 731.60 629.93 49.84 o 10 4 1 996.41 1032.14 68.96 o 11 4 1 299.12 186.64 38.57 o 12 4 1 1542.68 1641.12 147.08 o 13 4 1 120.42 120.69 59.67 o 14 4 1 2.37 40.75 55.64 o 15 4 1 66.96 137.81 67.09 o 16 4 1 5.01 -11.81 126.14 o 17 4 1 135.59 283.17 85.20 o -17 5 1 243.21 263.65 81.07 o -16 5 1 189.50 110.27 68.00 o -15 5 1 179.75 266.95 75.50 o -14 5 1 1031.40 1291.16 110.54 o -13 5 1 6.24 -49.82 45.69 o -12 5 1 652.04 749.22 85.70 o -11 5 1 114.35 194.82 56.13 o -10 5 1 17.23 83.76 32.70 o -9 5 1 44.86 6.36 27.86 o -8 5 1 2976.68 2823.68 88.14 o -7 5 1 0.55 11.49 15.61 o -6 5 1 5949.90 5603.65 127.35 o -5 5 1 88.87 80.05 16.05 o -4 5 1 4174.62 4294.07 99.67 o -3 5 1 752.34 785.80 33.89 o -2 5 1 1644.04 1875.24 87.27 o -1 5 1 3028.08 3234.90 79.46 o 0 5 1 1950.17 1959.14 57.04 o 1 5 1 1.75 -7.58 13.67 o 2 5 1 12172.70 12306.76 242.17 o 3 5 1 4086.94 3936.29 95.44 o 4 5 1 1277.56 1309.37 48.62 o 5 5 1 11835.67 11199.48 228.68 o 6 5 1 303.23 307.44 29.09 o 7 5 1 933.86 946.55 81.35 o 8 5 1 1740.10 1869.66 77.27 o 9 5 1 1078.13 1112.73 62.56 o 10 5 1 11.57 2.68 40.10 o 11 5 1 3148.08 3491.87 164.11 o 12 5 1 0.86 14.88 47.44 o 13 5 1 1143.32 1298.60 110.19 o 14 5 1 23.16 136.17 66.23 o 15 5 1 794.20 627.24 94.23 o 16 5 1 20.64 133.70 99.75 o 17 5 1 126.73 52.01 72.57 o -17 6 1 72.87 168.74 98.07 o -16 6 1 345.19 504.06 97.50 o -15 6 1 633.07 862.67 106.95 o -14 6 1 26.40 -13.76 56.16 o -13 6 1 192.51 221.47 67.31 o -12 6 1 12.35 6.15 35.65 o -11 6 1 18.86 -15.39 35.79 o -10 6 1 135.10 239.53 46.30 o -9 6 1 221.08 205.50 34.99 o -8 6 1 170.43 184.19 36.37 o -7 6 1 2320.55 2289.41 103.51 o -6 6 1 1.29 13.85 33.05 o -5 6 1 3093.21 2894.74 102.28 o -4 6 1 40.44 45.09 16.31 o -3 6 1 369.53 343.67 26.37 o -2 6 1 379.25 380.19 42.60 o -1 6 1 8372.75 8231.97 172.67 o 0 6 1 1390.20 1375.08 49.73 o 1 6 1 1236.84 1189.35 46.52 o 2 6 1 4267.11 4369.16 105.60 o 3 6 1 57.94 37.03 21.91 o 4 6 1 1777.58 1910.58 63.30 o 5 6 1 294.53 253.50 44.98 o 6 6 1 1785.12 1780.48 64.91 o 7 6 1 1396.42 1318.60 139.12 o 8 6 1 95.93 59.36 35.10 o 9 6 1 1299.89 1386.54 97.88 o 10 6 1 1590.95 1728.05 114.96 o 11 6 1 173.44 135.96 61.87 o 12 6 1 562.70 592.33 84.62 o 13 6 1 3.56 -6.32 52.66 o 14 6 1 628.28 565.89 89.08 o 15 6 1 5.43 27.59 67.92 o 16 6 1 448.42 392.07 89.48 o -16 7 1 121.79 114.45 75.55 o -15 7 1 151.55 154.35 73.55 o -14 7 1 43.29 108.19 67.33 o -13 7 1 15.54 59.64 59.33 o -12 7 1 1.31 -27.22 40.36 o -11 7 1 41.09 56.48 42.55 o -10 7 1 217.35 146.05 44.18 o -9 7 1 144.85 148.13 42.97 o -8 7 1 350.32 228.66 44.52 o -7 7 1 465.43 476.14 60.77 o -6 7 1 139.93 108.66 36.45 o -5 7 1 726.71 791.27 56.35 o -4 7 1 26.92 11.39 31.32 o -3 7 1 361.24 358.01 40.66 o -2 7 1 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