#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224011.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_2224011_Fobs loop_ _publ_author_name 'bin Shawkataly, Omar' 'Pankhi, Mohd. Aslam A.' 'Khan, Imthyaz Ahmed' 'Yeap, Chin Sing' 'Fun, Hoong-Kun' _publ_section_title ; A redetermination of (2-methoxyphenyl)diphenylphosphine ; _journal_coeditor_code SJ2649 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2660 _journal_page_last o2661 _journal_volume 65 _journal_year 2009 _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 90.380 _cell_angle_gamma 90.000 _cell_length_a 31.1813 _cell_length_b 7.1474 _cell_length_c 28.3025 _exptl_crystal_F_000 2464.00 _reflns_d_resolution_high 0.6533 _[local]_cod_data_source_file sj2649Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AP6m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.10 _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 4 0 0 43134.94 43785.39 726.64 o 6 0 0 6831.27 6031.52 273.98 o 8 0 0 347.04 533.65 15.68 o 10 0 0 4598.64 4792.37 76.80 o 12 0 0 1900.75 1736.29 28.75 o 14 0 0 24433.27 23956.04 241.15 o 16 0 0 2717.13 3102.27 45.97 o 18 0 0 3507.62 2933.66 46.09 o 20 0 0 1164.93 1345.49 30.07 o 22 0 0 407.56 518.13 19.30 o 24 0 0 585.05 727.37 30.83 o 26 0 0 864.80 798.12 37.37 o 28 0 0 2269.81 2325.75 66.09 o 30 0 0 7572.59 7845.77 241.40 o 32 0 0 1069.04 1050.29 53.90 o 34 0 0 6062.27 6328.05 147.56 o 36 0 0 2934.98 3100.64 83.14 o 38 0 0 14.86 4.69 26.61 o 40 0 0 9.39 5.24 41.57 o 42 0 0 277.42 217.82 63.41 o 44 0 0 0.35 35.46 49.61 o 46 0 0 1419.12 1837.04 131.18 o 1 1 0 8001.57 7735.69 122.79 o 3 1 0 23077.05 22820.80 406.94 o 5 1 0 14127.55 14349.50 163.32 o 7 1 0 27349.94 28454.48 302.11 o 9 1 0 430.01 489.91 11.67 o 11 1 0 16732.74 18204.53 180.33 o 13 1 0 4282.12 4382.45 45.32 o 15 1 0 702.95 776.64 16.72 o 17 1 0 820.01 811.40 13.94 o 19 1 0 3229.23 3582.03 35.64 o 21 1 0 5690.36 5460.82 61.41 o 23 1 0 2600.11 2726.19 34.73 o 25 1 0 4427.42 4274.25 50.99 o 27 1 0 505.64 534.33 25.21 o 29 1 0 2538.60 2451.93 74.19 o 31 1 0 126.80 91.99 21.35 o 33 1 0 86.82 52.06 21.00 o 35 1 0 6.81 -1.96 17.31 o 37 1 0 29.20 42.16 22.25 o 39 1 0 96.95 112.57 26.44 o 41 1 0 245.11 303.22 43.33 o 43 1 0 140.32 188.85 33.46 o 45 1 0 68.58 50.31 28.36 o 47 1 0 0.01 13.67 34.83 o 0 2 0 7651.40 7296.03 155.38 o 2 2 0 59.90 46.88 12.60 o 4 2 0 31239.15 32092.50 363.12 o 6 2 0 14584.35 15185.17 188.34 o 8 2 0 1604.26 2005.86 44.53 o 10 2 0 11993.06 12594.49 200.18 o 12 2 0 283.48 306.47 13.62 o 14 2 0 9257.83 9712.27 109.58 o 16 2 0 1376.99 1359.18 23.96 o 18 2 0 235.84 266.10 14.18 o 20 2 0 1849.36 1849.71 30.65 o 22 2 0 151.86 129.98 12.66 o 24 2 0 8563.50 8235.95 107.18 o 26 2 0 2638.20 2559.99 57.94 o 28 2 0 68.93 25.36 12.24 o 30 2 0 22.47 12.05 11.96 o 32 2 0 892.54 1008.46 37.68 o 34 2 0 665.19 686.41 57.33 o 36 2 0 1056.22 1099.63 45.13 o 38 2 0 222.06 177.70 27.37 o 40 2 0 4.38 41.46 28.76 o 42 2 0 640.26 756.16 89.08 o 44 2 0 62.94 41.37 38.44 o 46 2 0 672.47 577.26 63.35 o 1 3 0 0.41 14.35 7.18 o 3 3 0 4988.33 4836.45 72.10 o 5 3 0 1277.24 1275.32 42.71 o 7 3 0 7268.65 6997.76 87.75 o 9 3 0 10770.09 11076.01 127.66 o 11 3 0 25746.02 26447.47 235.11 o 13 3 0 2572.16 2917.45 66.18 o 15 3 0 17707.01 18045.09 216.56 o 17 3 0 131.05 166.72 17.08 o 19 3 0 807.28 763.52 29.57 o 21 3 0 12296.99 11778.07 145.80 o 23 3 0 4216.07 4151.02 72.34 o 25 3 0 2534.98 2447.30 54.74 o 27 3 0 11.84 -0.99 12.99 o 29 3 0 99.58 74.68 18.46 o 31 3 0 75.55 110.89 20.21 o 33 3 0 56.98 48.69 20.01 o 35 3 0 2856.68 2980.48 95.32 o 37 3 0 308.11 325.14 41.13 o 39 3 0 2879.76 3167.61 134.75 o 41 3 0 199.81 180.79 62.88 o 43 3 0 218.25 228.65 64.98 o 45 3 0 1.14 -11.00 43.49 o 0 4 0 34396.51 37913.49 577.94 o 2 4 0 1889.57 2291.33 56.07 o 4 4 0 241.08 365.59 25.67 o 6 4 0 1405.87 1420.84 28.49 o 8 4 0 27.04 62.83 10.35 o 10 4 0 96.45 52.52 9.51 o 12 4 0 3801.57 3814.17 57.40 o 14 4 0 3286.53 3097.53 88.84 o 16 4 0 680.35 765.65 42.02 o 18 4 0 1233.86 1334.68 102.23 o 20 4 0 5555.15 5749.88 104.89 o 22 4 0 23.19 36.46 13.56 o 24 4 0 70.02 53.21 16.96 o 26 4 0 84.35 73.04 19.02 o 28 4 0 179.78 145.45 20.98 o 30 4 0 179.02 147.04 22.50 o 32 4 0 0.20 62.55 20.08 o 34 4 0 223.60 278.43 32.20 o 36 4 0 36.18 37.25 21.76 o 38 4 0 13.85 35.28 41.81 o 40 4 0 76.37 49.92 56.51 o 42 4 0 453.54 574.85 89.61 o 44 4 0 301.15 416.07 85.07 o 1 5 0 131.05 104.75 17.99 o 3 5 0 1139.27 1101.71 43.59 o 5 5 0 145.37 182.63 21.02 o 7 5 0 9500.31 9057.25 105.12 o 9 5 0 999.36 955.33 30.10 o 11 5 0 3088.73 3122.85 54.09 o 13 5 0 17011.55 16482.32 326.47 o 15 5 0 819.53 1329.08 70.66 o 17 5 0 11.19 -19.87 24.01 o 19 5 0 22.56 -23.24 24.45 o 21 5 0 9008.98 8994.02 192.61 o 23 5 0 524.31 454.49 46.44 o 25 5 0 4734.24 4769.85 96.76 o 27 5 0 732.82 666.86 50.71 o 29 5 0 143.81 58.95 24.78 o 31 5 0 80.98 73.71 23.16 o 33 5 0 257.27 318.98 34.60 o 35 5 0 0.37 -27.84 27.84 o 37 5 0 1652.79 1671.65 77.59 o 39 5 0 281.29 193.40 45.87 o 41 5 0 1.81 43.18 45.37 o 0 6 0 3497.10 3223.18 125.77 o 2 6 0 765.27 730.26 44.81 o 4 6 0 7481.88 7365.91 119.53 o 6 6 0 488.36 494.39 23.54 o 8 6 0 1461.61 1479.74 36.81 o 10 6 0 251.74 268.90 31.24 o 12 6 0 1.99 21.36 18.92 o 14 6 0 181.22 149.19 29.86 o 16 6 0 1480.65 1459.51 104.14 o 18 6 0 785.76 853.43 58.54 o 20 6 0 5.78 -14.08 20.44 o 22 6 0 479.63 425.09 44.90 o 24 6 0 3124.12 3156.27 99.79 o 26 6 0 224.45 169.08 65.10 o 28 6 0 1278.43 1344.53 55.94 o 30 6 0 50.73 16.40 28.77 o 32 6 0 26.22 55.87 24.48 o 34 6 0 25.68 42.61 33.50 o 36 6 0 197.98 271.94 49.21 o 38 6 0 25.98 -14.61 34.65 o 1 7 0 720.48 732.58 41.11 o 3 7 0 32.91 61.35 27.47 o 5 7 0 758.79 761.00 38.05 o 7 7 0 1068.50 1120.38 50.68 o 9 7 0 2.04 -17.34 17.34 o 11 7 0 4967.15 5064.26 125.94 o 13 7 0 1759.69 1652.26 71.32 o 15 7 0 331.17 330.45 55.08 o 17 7 0 58.12 137.84 32.30 o 19 7 0 245.97 223.60 35.23 o 21 7 0 57.96 63.77 27.06 o 23 7 0 244.73 191.53 37.14 o 25 7 0 57.27 45.14 29.39 o 27 7 0 166.03 119.73 36.29 o 29 7 0 41.83 62.78 53.25 o 31 7 0 252.25 203.26 44.26 o 33 7 0 0.59 9.59 35.67 o 35 7 0 393.83 416.66 83.67 o 0 8 0 1009.66 1263.38 93.53 o 2 8 0 49.66 207.77 43.16 o 4 8 0 1396.45 1425.14 45.29 o 6 8 0 2.51 57.09 21.09 o 8 8 0 2081.95 2038.22 89.58 o 10 8 0 901.60 800.99 51.38 o 12 8 0 136.72 112.18 52.01 o 14 8 0 2998.31 2753.00 88.07 o 16 8 0 44.75 18.80 36.68 o 18 8 0 1265.00 1287.49 69.02 o 20 8 0 845.48 842.55 61.52 o 22 8 0 10.89 8.37 26.93 o 24 8 0 248.44 269.03 43.51 o 26 8 0 109.55 48.09 32.81 o 28 8 0 301.65 353.16 53.27 o 30 8 0 238.98 285.33 56.70 o 32 8 0 508.80 593.15 83.51 o 1 9 0 1.33 -4.79 27.92 o 3 9 0 60.57 -2.94 42.12 o 5 9 0 409.32 355.52 65.49 o 7 9 0 705.09 742.40 53.40 o 9 9 0 31.16 3.99 21.59 o 11 9 0 47.80 9.62 23.17 o 13 9 0 26.70 50.97 26.24 o 15 9 0 277.18 240.81 37.92 o 17 9 0 0.93 55.07 28.07 o 19 9 0 15.04 11.09 28.21 o 21 9 0 91.21 96.47 37.31 o 23 9 0 23.44 2.36 31.64 o 25 9 0 56.16 76.52 45.99 o 27 9 0 38.37 36.16 51.70 o 4 10 0 18.43 6.52 52.92 o 6 10 0 367.16 271.05 73.09 o 8 10 0 333.64 307.62 60.57 o 10 10 0 51.12 114.34 30.22 o 12 10 0 302.67 297.10 43.39 o 14 10 0 33.58 21.80 36.57 o 16 10 0 48.98 1.19 29.05 o 18 10 0 16.06 28.68 37.15 o -47 1 1 1.37 -52.40 52.40 o -45 1 1 60.52 26.67 27.29 o -43 1 1 36.00 70.72 28.48 o -41 1 1 22.20 42.72 21.79 o -39 1 1 701.90 689.36 44.20 o -37 1 1 143.82 149.60 33.78 o -35 1 1 3286.27 3221.37 85.31 o -33 1 1 660.44 638.83 38.37 o -31 1 1 3005.39 3118.41 72.91 o -29 1 1 1498.43 1326.92 57.86 o -27 1 1 1478.78 1461.32 29.65 o -25 1 1 1547.26 1396.37 37.74 o -23 1 1 2068.97 2021.77 28.88 o -21 1 1 7674.14 7587.18 69.35 o -19 1 1 668.55 683.13 15.88 o -17 1 1 7584.55 7203.90 65.52 o -15 1 1 73.71 37.61 5.08 o -13 1 1 6027.98 6320.69 58.22 o -11 1 1 6040.85 6105.11 66.44 o -9 1 1 63155.80 64448.53 659.25 o -7 1 1 77337.38 80556.86 935.64 o -5 1 1 58030.44 59765.04 832.73 o -3 1 1 5124.20 4998.63 88.23 o -1 1 1 211.81 493.78 13.22 o 1 1 1 190.95 212.11 9.86 o 3 1 1 382.97 246.31 10.12 o 5 1 1 3004.52 2928.77 42.03 o 7 1 1 28024.12 28146.02 262.86 o 9 1 1 7536.47 7539.62 69.71 o 11 1 1 596.15 539.28 10.41 o 13 1 1 123.15 188.46 9.55 o 15 1 1 12896.65 12300.60 96.14 o 17 1 1 13.16 31.79 8.35 o 19 1 1 1902.54 2030.64 24.60 o 21 1 1 97.46 129.67 7.83 o 23 1 1 1721.55 1532.28 24.09 o 25 1 1 6978.53 6597.90 73.58 o 27 1 1 3192.92 3096.13 48.58 o 29 1 1 2607.53 2571.42 53.35 o 31 1 1 250.17 214.70 23.71 o 33 1 1 401.01 451.18 43.94 o 35 1 1 54.62 63.07 21.70 o 37 1 1 256.27 267.91 31.60 o 39 1 1 70.76 57.10 21.55 o 41 1 1 82.72 47.10 22.45 o 43 1 1 1171.89 1185.22 58.73 o 45 1 1 293.56 347.03 81.05 o 47 1 1 321.31 338.69 82.27 o -46 2 1 732.78 760.82 70.46 o -44 2 1 1.75 -10.13 44.37 o -42 2 1 43.54 27.95 43.67 o -40 2 1 1641.30 1594.40 122.27 o -38 2 1 3.99 55.13 22.50 o -36 2 1 383.84 393.51 30.19 o -34 2 1 24.99 13.76 16.69 o -32 2 1 522.78 506.49 31.26 o -30 2 1 520.42 528.16 25.32 o -28 2 1 1451.57 1349.06 35.58 o -26 2 1 57.24 62.78 15.39 o -24 2 1 2189.04 2160.86 44.56 o -22 2 1 1623.92 1628.16 34.88 o -20 2 1 1811.87 2018.33 39.04 o -18 2 1 100.16 141.32 11.99 o -16 2 1 1190.54 1299.78 22.87 o -14 2 1 4507.14 4598.99 68.27 o -12 2 1 966.72 1092.74 28.83 o -10 2 1 37022.82 37330.28 521.94 o -8 2 1 342.65 421.81 23.10 o -6 2 1 2685.31 2752.93 58.58 o -4 2 1 706.91 780.77 28.51 o -2 2 1 1954.50 1965.53 85.11 o 0 2 1 20106.40 20730.45 247.32 o 2 2 1 17666.19 17954.52 242.44 o 4 2 1 72946.66 71847.05 937.38 o 6 2 1 20.95 88.48 9.28 o 8 2 1 15157.71 16019.59 168.16 o 10 2 1 16494.36 16823.94 218.72 o 12 2 1 2614.00 2816.65 45.11 o 14 2 1 8041.47 8267.07 131.71 o 16 2 1 4818.66 5044.92 55.25 o 18 2 1 4481.31 4109.58 49.45 o 20 2 1 1142.82 1136.71 24.70 o 22 2 1 8210.22 7811.25 90.29 o 24 2 1 494.79 478.83 32.87 o 26 2 1 567.67 607.05 25.99 o 28 2 1 446.79 432.35 22.70 o 30 2 1 305.81 270.85 28.61 o 32 2 1 1052.66 1107.81 52.21 o 34 2 1 937.05 856.87 39.65 o 36 2 1 831.26 864.89 41.03 o 38 2 1 372.99 401.42 33.64 o 40 2 1 498.68 501.67 51.94 o 42 2 1 748.89 692.76 86.11 o 44 2 1 1.49 -12.67 34.88 o 46 2 1 7.06 12.99 35.51 o -45 3 1 3.77 -11.70 44.89 o -43 3 1 88.23 41.05 49.26 o -41 3 1 118.89 102.18 55.90 o -39 3 1 40.29 98.47 42.39 o -37 3 1 37.27 44.90 25.94 o -35 3 1 1152.91 1226.97 71.45 o -33 3 1 1109.00 1035.63 83.13 o -31 3 1 52.99 34.46 17.08 o -29 3 1 4.25 4.48 14.31 o -27 3 1 1840.98 1691.45 53.11 o -25 3 1 15.24 38.70 14.34 o -23 3 1 254.46 354.05 22.82 o -21 3 1 0.13 44.06 13.84 o -19 3 1 0.03 -8.07 8.78 o -17 3 1 4798.16 4530.58 77.85 o -15 3 1 1997.66 2115.25 47.37 o -13 3 1 66.41 173.91 18.91 o -11 3 1 14409.53 15728.37 157.58 o -9 3 1 511.92 489.07 16.01 o -7 3 1 1205.28 1283.72 29.09 o -5 3 1 1960.45 1965.71 41.99 o -3 3 1 3399.29 3502.80 65.01 o -1 3 1 0.60 30.39 8.86 o 1 3 1 172.69 223.25 16.55 o 3 3 1 1621.04 1497.59 38.10 o 5 3 1 880.48 839.37 24.39 o 7 3 1 1.06 0.02 6.48 o 9 3 1 346.63 424.36 17.15 o 11 3 1 3021.92 3562.06 47.95 o 13 3 1 13245.54 13309.07 150.40 o 15 3 1 16411.03 16396.65 199.18 o 17 3 1 8224.69 8297.16 106.16 o 19 3 1 661.55 557.28 23.71 o 21 3 1 81.02 77.64 15.71 o 23 3 1 6824.18 6423.67 96.43 o 25 3 1 272.53 326.45 32.14 o 27 3 1 402.44 388.06 26.19 o 29 3 1 410.11 368.56 39.77 o 31 3 1 566.73 601.84 33.42 o 33 3 1 13.35 49.80 18.18 o 35 3 1 0.02 13.51 22.65 o 37 3 1 2.04 21.61 24.81 o 39 3 1 25.77 48.62 80.79 o 41 3 1 49.38 71.79 52.05 o 43 3 1 108.48 103.41 54.32 o 45 3 1 64.71 104.63 56.94 o -44 4 1 16.49 76.33 58.17 o -42 4 1 79.87 108.47 59.74 o -40 4 1 572.15 680.55 75.40 o -38 4 1 505.15 492.34 67.32 o -36 4 1 143.37 212.18 27.82 o -34 4 1 23.40 36.96 19.31 o -32 4 1 3079.89 3098.09 83.00 o -30 4 1 414.60 416.68 31.61 o -28 4 1 3517.51 3426.67 71.74 o -26 4 1 53.05 39.33 16.03 o -24 4 1 899.94 900.65 39.24 o -22 4 1 140.86 106.90 20.55 o -20 4 1 7.50 -3.20 13.37 o -18 4 1 5267.64 5397.60 104.33 o -16 4 1 107.54 71.27 19.93 o -14 4 1 19935.11 19234.75 260.68 o -12 4 1 4651.53 4863.36 75.75 o -10 4 1 5232.47 4924.65 66.47 o -8 4 1 774.53 761.47 26.29 o -6 4 1 5061.56 5234.14 64.81 o -4 4 1 182.91 131.45 14.62 o -2 4 1 61.44 30.11 9.37 o 0 4 1 486.30 769.95 29.75 o 2 4 1 4773.62 5607.17 97.85 o 4 4 1 8143.85 7784.13 110.55 o 6 4 1 24813.50 26251.68 238.67 o 8 4 1 697.84 674.23 22.50 o 10 4 1 1819.58 1848.03 39.52 o 12 4 1 39.66 128.52 12.17 o 14 4 1 194.48 195.72 19.71 o 16 4 1 676.32 627.28 49.85 o 18 4 1 8996.39 9046.80 141.16 o 20 4 1 2051.78 2033.37 51.68 o 22 4 1 511.48 441.16 46.84 o 24 4 1 24.46 16.74 15.37 o 26 4 1 29.12 37.82 16.28 o 28 4 1 98.30 85.48 18.56 o 30 4 1 246.98 232.05 25.14 o 32 4 1 4009.70 4117.28 85.03 o 34 4 1 0.00 19.62 18.89 o 36 4 1 2685.41 2810.49 72.56 o 38 4 1 516.12 526.74 68.85 o 40 4 1 10.30 14.18 38.84 o 42 4 1 349.50 286.41 61.34 o 44 4 1 16.14 82.27 59.21 o -41 5 1 72.08 100.81 51.44 o -39 5 1 128.56 186.29 43.97 o -37 5 1 7.36 12.87 26.26 o -35 5 1 3.77 13.53 40.64 o -33 5 1 100.23 90.43 25.16 o -31 5 1 604.48 717.86 44.37 o -29 5 1 1578.69 1490.09 57.01 o -27 5 1 232.15 198.41 26.41 o -25 5 1 0.14 12.12 15.92 o -23 5 1 67.26 72.20 33.61 o -21 5 1 7.07 -4.32 27.29 o -19 5 1 8204.94 8024.44 233.19 o -17 5 1 4376.33 4370.31 224.11 o -15 5 1 12601.64 12526.67 268.20 o -13 5 1 89.28 171.14 55.08 o -11 5 1 167.57 205.30 16.79 o -9 5 1 5952.07 5870.02 72.63 o -7 5 1 57.15 125.84 13.18 o -5 5 1 2132.15 2069.51 50.87 o -3 5 1 81.92 56.43 12.93 o -1 5 1 102.12 58.16 13.51 o 1 5 1 440.09 411.72 26.23 o 3 5 1 7.48 4.54 10.03 o 5 5 1 1388.72 1373.93 39.42 o 7 5 1 333.29 367.28 26.16 o 9 5 1 338.70 405.79 19.70 o 11 5 1 11638.64 11610.57 198.18 o 13 5 1 340.25 464.61 41.02 o 15 5 1 315.90 416.16 38.17 o 17 5 1 2610.37 2399.80 96.25 o 19 5 1 90.57 91.51 25.47 o 21 5 1 711.56 766.03 53.80 o 23 5 1 549.34 514.37 46.90 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