#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219381.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_2219381_Fobs loop_ _publ_author_name 'Wang, Hao' 'Wang, Yi-Bin' 'Liu, Bo-Nian' 'Tang, Shi-Gui' 'Wei, Ping' _publ_section_title ; Tri-p-tolylphosphine ; _journal_coeditor_code KJ2091 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1783 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.6562 _cell_length_b 12.6562 _cell_length_c 19.6962 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.8344 _[local]_cod_data_source_file kj2091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 234.96 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 392.32 477.22 6.36 o 0 3 0 942.97 867.55 259.30 o -2 4 0 4.69 48.92 20.89 o -4 5 0 267.52 197.75 61.76 o -1 5 0 3269.83 2900.77 54.85 o -3 6 0 648.49 599.49 8.24 o 0 6 0 6625.97 7006.35 140.04 o -5 7 0 3461.80 3214.49 974.72 o -2 7 0 214.72 215.20 6.73 o -7 8 0 203.67 206.59 70.37 o -4 8 0 2296.05 2260.60 420.57 o -1 8 0 37.32 42.31 4.81 o -6 9 0 285.23 275.80 88.07 o -3 9 0 821.24 754.94 28.45 o 0 9 0 132.47 131.51 8.54 o -8 10 0 1037.52 923.32 286.92 o -5 10 0 1154.67 1202.18 220.18 o -2 10 0 3.08 7.89 5.86 o -10 11 0 656.98 663.13 27.81 o -7 11 0 21.91 24.41 12.23 o -4 11 0 12.52 14.91 7.02 o -1 11 0 1.63 2.11 5.80 o -9 12 0 91.22 80.37 29.67 o -6 12 0 188.54 193.11 41.55 o -3 12 0 220.72 214.25 15.30 o 0 12 0 0.12 0.30 7.43 o -11 13 0 0.14 11.45 7.12 o -8 13 0 13.62 9.38 8.92 o -5 13 0 233.22 230.59 12.89 o -2 13 0 17.96 22.17 7.07 o -10 14 0 32.94 28.96 16.35 o -7 14 0 0.73 0.08 6.63 o -4 14 0 169.92 153.10 11.22 o -9 15 0 2.28 7.09 9.01 o -6 15 0 0.61 1.15 9.92 o -1 1 1 12474.66 12536.33 251.73 o -3 2 1 24202.71 23564.10 250.94 o 0 2 1 5297.49 4989.59 1459.58 o -5 3 1 814.43 808.66 151.24 o -2 3 1 17578.86 16685.71 358.92 o 1 3 1 1597.85 1540.24 44.25 o -7 4 1 3896.15 3904.61 705.36 o -4 4 1 7980.98 7922.68 100.13 o -1 4 1 2554.00 2664.25 75.23 o 2 4 1 32.38 14.90 7.07 o -9 5 1 2770.01 2938.49 82.31 o -6 5 1 17.06 9.64 3.97 o -3 5 1 351.51 445.86 84.66 o 0 5 1 454.60 546.61 8.93 o 3 5 1 141.82 165.95 11.06 o -11 6 1 210.13 147.88 29.93 o -8 6 1 255.97 326.25 18.76 o -5 6 1 80.07 33.97 14.28 o -2 6 1 4174.36 4572.19 105.47 o 1 6 1 43.73 16.16 10.67 o 4 6 1 523.02 544.45 15.20 o -13 7 1 39.90 31.00 6.37 o -10 7 1 5.25 4.43 5.23 o -7 7 1 569.13 574.06 15.92 o -4 7 1 219.47 226.78 6.30 o -1 7 1 10.46 4.64 3.22 o 2 7 1 341.71 326.12 101.83 o 5 7 1 188.46 195.45 71.67 o -15 8 1 27.90 12.03 5.45 o -12 8 1 2.90 4.65 5.91 o -9 8 1 32.03 36.30 5.56 o -6 8 1 692.73 654.68 12.79 o -3 8 1 1457.72 1468.93 23.95 o 0 8 1 1076.70 934.13 284.83 o 3 8 1 916.59 933.15 284.40 o 6 8 1 28.47 14.55 11.32 o -14 9 1 77.53 72.18 11.40 o -11 9 1 319.81 289.49 11.79 o -8 9 1 310.14 286.33 16.18 o -5 9 1 1652.37 1538.20 31.44 o -2 9 1 223.54 235.24 9.16 o 1 9 1 213.58 199.16 11.76 o 4 9 1 147.49 128.33 50.11 o -13 10 1 49.23 48.37 10.06 o -10 10 1 0.37 16.11 6.38 o -7 10 1 567.02 473.40 146.99 o -4 10 1 185.63 217.48 16.61 o -1 10 1 13.61 22.60 13.37 o 2 10 1 8.21 6.89 7.82 o -12 11 1 9.99 3.55 12.31 o -9 11 1 130.03 105.37 33.87 o -6 11 1 280.60 287.85 57.71 o -3 11 1 2.74 7.68 7.60 o 0 11 1 0.97 4.49 7.39 o 3 11 1 7.05 6.03 8.28 o -11 12 1 12.33 21.00 9.43 o -8 12 1 2.45 0.84 7.57 o -5 12 1 79.44 80.89 8.53 o -2 12 1 26.70 15.03 7.30 o 1 12 1 16.74 2.09 8.25 o -13 13 1 5.82 9.52 7.90 o -10 13 1 2.33 7.62 8.59 o -7 13 1 56.83 63.66 10.18 o -4 13 1 1.69 1.54 7.51 o -1 13 1 0.00 3.26 6.84 o -9 14 1 30.22 7.30 16.91 o -6 14 1 125.46 134.41 10.72 o -3 14 1 8.05 6.42 9.73 o -8 15 1 0.02 5.43 6.84 o 0 1 2 1446.17 1331.09 13.72 o -2 2 2 48957.38 14766.63 14181.79 o 1 2 2 1024.49 829.13 237.82 o -4 3 2 120.60 179.47 37.14 o -1 3 2 44.67 67.46 12.09 o 2 3 2 61.69 119.87 51.52 o -6 4 2 1562.10 1809.06 26.96 o -3 4 2 9186.83 9691.90 198.57 o 0 4 2 1449.74 1519.65 37.68 o 3 4 2 41.07 113.72 54.09 o -8 5 2 1132.46 1066.38 199.99 o -5 5 2 14864.89 14723.10 184.52 o -2 5 2 276.53 337.42 16.38 o 1 5 2 955.65 893.85 272.82 o 4 5 2 728.24 644.29 203.01 o -10 6 2 4.21 6.96 4.26 o -7 6 2 108.73 85.28 6.31 o -4 6 2 812.84 760.68 146.63 o -1 6 2 1572.62 1507.41 31.87 o 2 6 2 2768.89 2882.43 56.38 o 5 6 2 68.21 83.69 9.32 o -12 7 2 71.63 64.24 23.38 o -9 7 2 34.26 39.10 5.00 o -6 7 2 594.77 717.66 12.42 o -3 7 2 66.83 94.50 7.92 o 0 7 2 238.11 271.14 9.41 o 3 7 2 326.01 284.92 85.66 o 6 7 2 121.16 177.21 16.26 o -14 8 2 59.24 27.06 17.36 o -11 8 2 0.36 0.94 5.15 o -8 8 2 180.18 212.81 11.26 o -5 8 2 214.37 229.34 46.40 o -2 8 2 30.22 49.79 4.81 o 1 8 2 750.93 642.59 200.18 o 4 8 2 141.71 156.08 56.12 o 7 8 2 3.97 4.76 11.44 o -13 9 2 0.41 2.56 6.42 o -10 9 2 47.22 43.27 7.13 o -7 9 2 52.25 131.62 39.58 o -4 9 2 57.87 72.58 7.42 o -1 9 2 758.85 678.37 190.30 o 2 9 2 181.58 167.91 59.41 o 5 9 2 288.07 328.28 17.00 o -12 10 2 35.26 39.47 12.88 o -9 10 2 82.10 87.44 26.49 o -6 10 2 1762.17 1736.54 312.82 o -3 10 2 1481.45 1417.48 29.83 o 0 10 2 73.09 72.12 8.39 o 3 10 2 1.02 7.98 7.93 o -14 11 2 92.75 98.87 10.52 o -11 11 2 73.72 87.45 21.29 o -8 11 2 356.41 327.83 102.51 o -5 11 2 329.84 362.93 12.39 o -2 11 2 1.96 6.05 6.05 o 1 11 2 0.38 13.08 6.95 o -13 12 2 0.82 1.70 6.76 o -10 12 2 1.64 6.44 6.88 o -7 12 2 21.38 16.47 6.54 o -4 12 2 35.51 39.33 7.02 o -1 12 2 91.74 86.55 9.36 o -12 13 2 32.85 15.68 8.45 o -9 13 2 3.65 3.50 8.23 o -6 13 2 170.80 149.69 11.66 o -3 13 2 12.41 21.66 7.25 o 0 13 2 19.85 9.33 21.38 o -11 14 2 257.52 257.79 85.77 o -8 14 2 24.78 18.27 7.20 o -5 14 2 10.27 22.49 13.10 o -7 15 2 0.64 1.06 7.31 o 0 0 3 30868.56 31502.50 300.10 o 1 1 3 24787.13 24380.62 456.49 o -1 2 3 1325.44 1044.29 384.42 o 2 2 3 871.63 966.27 25.29 o -3 3 3 45330.29 43365.11 926.10 o 0 3 3 2105.80 2248.69 94.09 o 3 3 3 3201.06 2954.34 850.25 o -5 4 3 5957.22 6163.75 48.80 o -2 4 3 101.93 199.64 8.30 o 1 4 3 489.33 359.31 109.83 o 4 4 3 566.17 560.55 21.49 o -7 5 3 1199.99 1162.88 27.09 o -4 5 3 4642.46 4896.80 103.46 o -1 5 3 5.83 6.30 2.18 o 2 5 3 673.56 552.77 175.36 o 5 5 3 95.84 69.80 27.72 o -9 6 3 86.40 57.78 4.93 o -6 6 3 435.37 489.41 9.71 o -3 6 3 1118.61 1066.97 43.42 o 0 6 3 2296.16 2375.92 41.18 o 3 6 3 4835.69 5143.51 50.53 o 6 6 3 11.97 19.61 8.38 o -11 7 3 280.02 257.79 9.48 o -8 7 3 289.29 239.82 8.66 o -5 7 3 978.00 1001.95 185.09 o -2 7 3 86.67 31.38 3.64 o 1 7 3 1088.14 1207.95 40.05 o 4 7 3 26.11 43.57 9.60 o 7 7 3 7.51 22.89 12.42 o -13 8 3 20.75 18.13 6.31 o -10 8 3 63.42 53.15 6.65 o -7 8 3 293.16 277.35 9.65 o -4 8 3 2581.93 2710.99 57.93 o -1 8 3 37.76 14.99 6.21 o 2 8 3 819.71 711.53 222.08 o 5 8 3 518.95 572.36 30.15 o -12 9 3 36.82 33.64 7.44 o -9 9 3 1797.02 1797.20 42.66 o -6 9 3 265.25 219.33 45.41 o -3 9 3 940.07 865.74 15.55 o 0 9 3 154.68 109.21 36.77 o 3 9 3 35.06 30.38 8.05 o -14 10 3 54.00 71.43 13.81 o -11 10 3 5.91 2.49 6.81 o -8 10 3 97.53 77.59 21.29 o -5 10 3 3015.42 3118.80 82.82 o -2 10 3 81.34 74.75 7.37 o 1 10 3 13.03 16.19 7.24 o 4 10 3 5.16 5.15 8.79 o -13 11 3 92.42 99.90 10.50 o -10 11 3 9.02 16.73 6.85 o -7 11 3 422.73 404.88 75.74 o -4 11 3 124.87 110.71 9.16 o -1 11 3 101.52 91.02 8.84 o 2 11 3 4.56 25.28 7.09 o -12 12 3 0.63 11.55 7.16 o -9 12 3 66.63 45.15 24.30 o -6 12 3 6.45 14.77 7.29 o -3 12 3 60.83 61.27 8.13 o 0 12 3 2.80 0.10 7.82 o -11 13 3 28.99 26.26 10.59 o -8 13 3 70.77 103.06 15.89 o -5 13 3 255.95 219.92 17.10 o -2 13 3 140.63 153.67 10.46 o -10 14 3 87.18 83.16 32.89 o -7 14 3 35.00 36.70 7.94 o -4 14 3 148.28 131.36 11.21 o -1 1 4 55204.06 16484.17 20207.49 o -3 2 4 10681.38 4498.38 3259.18 o 0 2 4 8715.02 1446.27 2655.72 o -5 3 4 776.65 795.83 225.69 o -2 3 4 14225.14 13437.33 299.75 o 1 3 4 1371.49 1343.96 385.08 o -7 4 4 174.33 156.70 16.75 o -4 4 4 61.63 9.39 4.41 o -1 4 4 4.61 83.07 49.80 o 2 4 4 2.74 6.53 4.24 o -9 5 4 88.10 56.92 19.46 o -6 5 4 186.81 157.91 9.93 o -3 5 4 1791.09 2051.15 76.42 o 0 5 4 1892.39 2167.24 643.93 o 3 5 4 781.68 671.45 211.84 o -11 6 4 6.14 5.10 6.31 o -8 6 4 52.76 54.78 4.93 o -5 6 4 1826.67 1593.62 37.95 o -2 6 4 0.30 0.08 2.41 o 1 6 4 2004.14 1828.37 570.51 o 4 6 4 49.62 23.63 16.53 o -13 7 4 1.22 0.53 10.44 o -10 7 4 99.12 106.94 7.48 o -7 7 4 198.67 249.28 8.77 o -4 7 4 505.64 487.50 10.16 o -1 7 4 44.45 56.81 4.70 o 2 7 4 47.21 18.27 6.39 o 5 7 4 13.52 12.24 10.54 o -12 8 4 23.90 32.44 5.77 o -9 8 4 10.46 5.90 5.71 o -6 8 4 65.74 96.37 5.38 o -3 8 4 1.17 0.60 3.79 o 0 8 4 1.40 7.81 5.19 o 3 8 4 0.02 0.39 6.82 o 6 8 4 34.50 28.29 11.56 o -14 9 4 0.00 9.73 5.89 o -11 9 4 0.17 0.62 5.51 o -8 9 4 64.86 50.57 6.94 o -5 9 4 293.24 282.47 20.99 o -2 9 4 207.72 186.22 8.85 o 1 9 4 407.98 368.97 113.80 o 4 9 4 188.91 145.02 43.53 o -13 10 4 98.29 94.22 10.16 o -10 10 4 75.31 70.05 8.68 o -7 10 4 11.32 18.71 8.73 o -4 10 4 1.99 5.68 6.94 o -1 10 4 1163.14 1275.96 29.29 o 2 10 4 30.18 27.94 10.67 o -12 11 4 123.05 96.73 14.87 o -9 11 4 53.08 45.41 11.13 o -6 11 4 785.66 779.45 26.23 o -3 11 4 439.99 451.71 15.91 o 0 11 4 203.51 225.92 12.01 o 3 11 4 57.10 48.88 14.11 o -11 12 4 0.21 6.76 7.64 o -8 12 4 62.85 66.31 13.36 o -5 12 4 90.84 74.66 9.02 o -2 12 4 47.27 32.28 8.65 o 1 12 4 0.06 4.65 7.43 o -10 13 4 11.84 10.97 8.87 o -7 13 4 3.60 9.44 6.64 o -4 13 4 139.25 124.99 10.30 o -1 13 4 11.14 2.75 7.74 o -9 14 4 21.39 46.45 7.50 o -6 14 4 43.98 46.59 8.44 o -3 14 4 0.30 4.25 7.33 o 0 1 5 4993.36 4685.13 84.95 o -2 2 5 580.65 629.20 10.98 o 1 2 5 10940.59 9634.13 3466.85 o -4 3 5 21794.67 20753.78 504.26 o -1 3 5 779.18 1002.18 26.17 o 2 3 5 5457.48 5829.65 160.10 o -6 4 5 2103.45 2259.09 55.48 o -3 4 5 337.23 318.44 5.72 o 0 4 5 632.48 775.01 22.66 o 3 4 5 0.22 3.49 3.49 o -8 5 5 130.89 118.54 6.18 o -5 5 5 17256.27 17690.31 446.45 o -2 5 5 724.47 745.43 18.02 o 1 5 5 2378.74 2770.64 70.25 o 4 5 5 24.63 22.13 8.42 o -10 6 5 16.25 8.86 5.51 o -7 6 5 700.94 651.84 12.23 o -4 6 5 33.91 10.37 4.68 o -1 6 5 0.10 8.01 4.91 o 2 6 5 839.36 732.91 218.05 o 5 6 5 2177.75 2038.55 651.52 o -12 7 5 99.93 111.10 8.75 o -9 7 5 403.22 402.40 10.52 o -6 7 5 750.79 832.27 26.41 o -3 7 5 12.21 6.46 2.91 o 0 7 5 4.55 4.35 4.35 o 3 7 5 160.17 158.73 9.48 o 6 7 5 185.48 183.04 18.38 o -14 8 5 11.94 6.26 9.49 o -11 8 5 11.50 0.69 5.00 o -8 8 5 151.57 184.52 9.96 o -5 8 5 924.29 998.10 29.02 o -2 8 5 414.47 381.36 11.71 o 1 8 5 249.20 250.44 82.76 o 4 8 5 30.13 53.78 7.92 o -13 9 5 42.31 54.03 6.56 o -10 9 5 0.47 2.05 6.26 o -7 9 5 3.93 1.72 4.99 o -4 9 5 12.90 11.52 5.41 o -1 9 5 529.16 570.69 16.43 o 2 9 5 42.69 178.09 86.21 o 5 9 5 0.04 1.84 9.58 o -12 10 5 0.15 2.47 7.33 o -9 10 5 62.59 73.51 8.60 o -6 10 5 15.61 14.60 10.97 o -3 10 5 1340.48 1236.35 20.78 o 0 10 5 241.80 219.14 69.97 o 3 10 5 16.49 8.62 8.62 o -14 11 5 1.32 10.56 6.79 o -11 11 5 550.38 566.93 17.84 o -8 11 5 73.24 85.06 7.54 o -5 11 5 556.46 564.49 25.55 o -2 11 5 221.45 218.65 11.53 o 1 11 5 0.18 8.27 8.27 o -13 12 5 21.09 31.36 8.10 o -10 12 5 5.22 0.28 7.66 o -7 12 5 26.66 11.65 12.76 o -4 12 5 32.36 28.18 7.50 o -1 12 5 8.75 8.62 8.04 o -12 13 5 21.06 34.83 8.87 o -9 13 5 39.17 39.40 12.44 o -6 13 5 32.30 25.78 7.59 o -3 13 5 82.85 80.18 11.12 o -11 14 5 34.22 15.50 8.84 o -8 14 5 87.18 90.77 10.30 o -5 14 5 28.92 11.08 7.44 o 0 0 6 97.19 0.43 2.24 o 1 1 6 8046.49 8362.17 133.91 o -1 2 6 213.97 212.41 10.28 o 2 2 6 797.20 784.33 14.77 o -3 3 6 6079.29 5912.00 104.61 o 0 3 6 7346.17 6481.35 2341.93 o 3 3 6 1189.32 1245.00 24.66 o -5 4 6 4835.43 4870.84 119.40 o -2 4 6 3665.81 2844.99 520.20 o 1 4 6 5514.03 5352.10 1623.44 o 4 4 6 1575.36 1425.42 29.38 o -7 5 6 31.93 34.43 5.23 o -4 5 6 7703.87 7560.55 163.56 o -1 5 6 999.77 1447.42 53.00 o 2 5 6 173.32 141.31 48.00 o 5 5 6 1437.21 1411.83 30.33 o -9 6 6 125.55 129.60 9.05 o -6 6 6 2739.00 2553.90 47.86 o -3 6 6 59.69 130.75 19.74 o 0 6 6 247.75 250.20 13.62 o 3 6 6 289.06 244.94 76.56 o 6 6 6 118.34 97.92 41.15 o -11 7 6 15.70 0.99 6.80 o -8 7 6 4.72 4.56 4.25 o -5 7 6 27.37 1.31 3.81 o -2 7 6 113.57 120.96 5.93 o 1 7 6 832.44 905.78 20.21 o 4 7 6 151.81 182.55 10.21 o 7 7 6 3.15 21.19 23.15 o -13 8 6 87.26 99.63 9.79 o -10 8 6 11.58 23.92 9.61 o -7 8 6 821.22 860.16 14.73 o -4 8 6 189.18 191.93 11.85 o -1 8 6 195.35 201.54 16.29 o 2 8 6 3.51 10.23 6.03 o 5 8 6 301.90 241.86 77.60 o -12 9 6 4.33 9.85 5.63 o -9 9 6 58.11 48.86 6.92 o -6 9 6 1883.72 1835.87 78.67 o -3 9 6 105.46 114.61 8.65 o 0 9 6 2036.18 1583.84 544.59 o 3 9 6 0.05 7.69 7.69 o -14 10 6 24.54 23.07 7.08 o -11 10 6 167.43 179.18 11.27 o -8 10 6 348.35 347.87 14.56 o -5 10 6 892.51 879.78 44.29 o -2 10 6 927.97 946.57 39.75 o 1 10 6 179.39 149.43 54.76 o 4 10 6 0.19 22.12 7.63 o -13 11 6 48.82 68.69 9.22 o -10 11 6 22.72 33.55 9.82 o -7 11 6 65.56 46.19 7.67 o -4 11 6 954.03 835.93 25.28 o -1 11 6 70.80 72.74 9.21 o 2 11 6 15.36 14.74 8.43 o -12 12 6 79.99 89.58 10.48 o -9 12 6 1.63 5.97 6.53 o -6 12 6 186.48 167.91 10.62 o -3 12 6 25.99 42.81 8.07 o 0 12 6 17.45 10.24 8.32 o -11 13 6 25.45 34.65 9.41 o -8 13 6 183.97 189.80 19.55 o -5 13 6 0.12 4.74 7.55 o -2 13 6 85.51 87.48 10.57 o -10 14 6 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