#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219604.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_2219604_Fobs loop_ _publ_author_name 'Li, Zhongshui' 'Zhu, Meipin' 'Li, Aike' 'Chen, Jianxin' 'Zhang, Li' _publ_section_title ; (2-Aminophenyl)methyldiphenylphosphonium iodide ; _journal_coeditor_code HK2515 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2016 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.385 _cell_angle_gamma 90.000 _cell_length_a 13.2149 _cell_length_b 17.8537 _cell_length_c 15.3248 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hk2515Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 664.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 59388.47 58459.02 1526.30 o 6 0 0 12536.76 11976.92 259.51 o 8 0 0 12431.91 12865.35 336.22 o 10 0 0 3944.19 4062.85 152.22 o 12 0 0 330.46 287.72 25.65 o 14 0 0 303.64 342.13 42.10 o 16 0 0 93.82 82.44 33.06 o 3 1 0 512.21 689.84 46.34 o 5 1 0 1170.84 1398.16 33.65 o 7 1 0 2271.20 2418.45 41.32 o 8 1 0 4740.09 5009.09 103.78 o 9 1 0 501.74 531.83 23.34 o 10 1 0 2400.90 2520.72 52.64 o 11 1 0 79.22 81.68 24.28 o 12 1 0 667.49 784.38 32.72 o 13 1 0 124.94 152.59 16.17 o 14 1 0 354.06 373.54 30.15 o 15 1 0 69.61 49.59 12.85 o 16 1 0 58.29 31.20 13.01 o 17 1 0 18.12 51.28 17.94 o 2 2 0 92.67 160.45 10.29 o 4 2 0 164.58 209.88 24.32 o 5 2 0 3981.03 4158.15 81.42 o 7 2 0 367.09 451.39 15.22 o 8 2 0 7461.92 7727.97 144.61 o 9 2 0 1224.50 1332.67 30.87 o 10 2 0 3601.31 3944.14 90.70 o 11 2 0 1277.84 1259.91 40.30 o 12 2 0 3754.06 3869.31 86.78 o 13 2 0 209.44 238.85 16.24 o 14 2 0 1616.78 1678.86 60.76 o 15 2 0 304.78 328.22 22.15 o 16 2 0 537.42 602.11 65.77 o 17 2 0 165.10 166.90 21.71 o 1 3 0 3172.56 3290.35 32.76 o 2 3 0 3201.06 3322.45 59.19 o 4 3 0 289.39 323.70 25.65 o 5 3 0 4872.77 5364.66 95.99 o 6 3 0 12.60 49.15 20.43 o 7 3 0 4044.48 4026.23 97.55 o 8 3 0 16.67 36.10 12.72 o 9 3 0 6580.02 6898.60 127.94 o 10 3 0 62.33 44.42 17.05 o 11 3 0 2579.90 2646.96 93.79 o 12 3 0 379.70 372.95 26.90 o 13 3 0 369.61 374.36 16.79 o 14 3 0 302.28 243.16 26.31 o 15 3 0 437.16 335.50 43.19 o 16 3 0 1.47 -6.34 21.18 o 0 4 0 20946.07 22023.43 382.60 o 1 4 0 196716.56 185468.52 4251.42 o 2 4 0 43.53 89.76 14.00 o 3 4 0 49049.95 48852.79 851.11 o 4 4 0 1788.11 1834.59 47.01 o 5 4 0 26400.72 26575.66 507.06 o 6 4 0 1344.93 1348.09 37.25 o 7 4 0 9436.38 9455.13 228.78 o 8 4 0 622.67 674.66 21.57 o 9 4 0 5785.55 5828.51 102.97 o 10 4 0 92.71 116.04 16.14 o 11 4 0 961.09 916.44 33.55 o 12 4 0 183.02 189.04 19.66 o 13 4 0 138.76 132.68 27.12 o 14 4 0 72.40 81.92 10.85 o 15 4 0 346.47 332.41 27.78 o 16 4 0 6.57 16.05 26.92 o 1 5 0 7063.21 7448.45 80.86 o 2 5 0 856.31 951.69 14.80 o 3 5 0 885.48 858.39 25.58 o 4 5 0 2055.35 1876.91 26.19 o 6 5 0 5586.51 5585.41 106.60 o 8 5 0 6529.81 6572.15 197.07 o 9 5 0 3.19 15.51 22.22 o 10 5 0 3538.26 3710.61 99.16 o 11 5 0 865.78 864.22 20.05 o 12 5 0 43.69 62.38 17.58 o 13 5 0 80.95 74.66 18.08 o 14 5 0 3.18 -3.51 46.22 o 15 5 0 28.20 52.19 17.19 o 16 5 0 25.08 18.84 28.61 o 0 6 0 94742.45 94692.51 2476.74 o 1 6 0 10489.74 10693.38 120.33 o 2 6 0 12388.64 12684.24 151.85 o 4 6 0 10293.14 10025.21 140.95 o 5 6 0 7767.93 7849.97 111.72 o 6 6 0 5286.04 5067.13 75.29 o 7 6 0 11670.98 12151.01 294.18 o 8 6 0 112.66 175.34 18.26 o 9 6 0 2076.69 2115.85 54.86 o 10 6 0 0.05 11.41 18.80 o 11 6 0 2371.96 2405.77 133.86 o 12 6 0 5.94 9.17 5.63 o 13 6 0 2588.18 2553.47 145.04 o 14 6 0 160.70 150.67 32.13 o 15 6 0 1117.13 1226.77 72.99 o 16 6 0 85.47 65.17 17.82 o 1 7 0 3480.15 3666.76 43.29 o 3 7 0 5303.45 5388.40 90.57 o 4 7 0 2487.69 2486.73 42.09 o 5 7 0 463.15 444.83 19.96 o 6 7 0 9664.42 9287.81 219.30 o 7 7 0 92.78 97.83 6.29 o 8 7 0 16770.28 17155.45 441.26 o 9 7 0 60.01 63.07 3.67 o 10 7 0 5656.14 5621.49 341.89 o 11 7 0 738.58 755.84 41.95 o 12 7 0 1011.91 958.42 28.78 o 13 7 0 883.21 756.97 32.81 o 14 7 0 276.17 254.27 41.52 o 15 7 0 8.24 -8.96 17.59 o 16 7 0 186.52 124.60 73.79 o 0 8 0 55611.75 58182.74 1337.19 o 1 8 0 4042.67 4371.45 49.43 o 2 8 0 19227.68 19867.04 261.81 o 3 8 0 7511.08 7577.89 109.24 o 4 8 0 9210.63 9262.40 144.37 o 5 8 0 2569.99 2461.34 46.99 o 6 8 0 4465.25 4570.70 148.99 o 7 8 0 2784.02 2732.43 147.53 o 8 8 0 856.89 723.46 38.64 o 9 8 0 1288.31 1333.51 56.70 o 10 8 0 192.43 157.13 15.53 o 11 8 0 30.44 39.15 12.87 o 12 8 0 70.06 55.63 14.73 o 13 8 0 678.03 648.45 50.06 o 14 8 0 49.95 32.44 17.79 o 15 8 0 231.91 247.22 51.89 o 16 8 0 4.38 4.32 32.25 o 1 9 0 11.06 19.49 8.49 o 2 9 0 3190.96 3184.54 42.48 o 3 9 0 2321.23 2258.32 36.84 o 4 9 0 2612.57 2611.41 43.33 o 5 9 0 6090.93 6254.08 139.35 o 6 9 0 6.76 5.66 15.77 o 7 9 0 5348.01 5248.57 167.36 o 8 9 0 51.29 62.97 8.74 o 9 9 0 4917.38 4269.59 250.51 o 10 9 0 358.43 352.56 73.28 o 11 9 0 456.82 411.99 38.02 o 12 9 0 285.00 222.32 35.50 o 13 9 0 174.80 170.51 15.96 o 14 9 0 25.04 -29.19 40.36 o 15 9 0 1.94 -4.59 61.81 o 0 10 0 9219.46 9533.65 152.06 o 1 10 0 22642.27 23296.78 336.22 o 2 10 0 9742.78 9879.12 129.02 o 3 10 0 9355.37 8709.66 122.02 o 4 10 0 11631.97 12239.78 209.94 o 5 10 0 13477.65 14174.60 267.08 o 6 10 0 6836.54 7035.56 206.95 o 7 10 0 3852.78 3951.06 217.83 o 8 10 0 6070.92 6266.77 785.00 o 9 10 0 694.26 837.30 158.48 o 10 10 0 123.88 96.20 44.90 o 11 10 0 758.19 709.95 147.49 o 12 10 0 697.05 538.78 45.61 o 13 10 0 35.05 39.82 44.96 o 14 10 0 246.47 342.59 57.29 o 15 10 0 51.49 104.06 89.19 o 1 11 0 17.01 25.82 9.66 o 2 11 0 3.73 13.78 10.13 o 3 11 0 302.72 291.84 8.13 o 4 11 0 242.99 303.94 37.56 o 5 11 0 2887.94 2805.10 75.02 o 6 11 0 5.09 1.74 14.23 o 7 11 0 9837.54 10073.19 307.73 o 8 11 0 48.55 54.90 21.76 o 9 11 0 3528.57 4137.95 452.73 o 10 11 0 143.47 154.72 77.39 o 11 11 0 696.15 812.57 88.65 o 12 11 0 971.75 1091.23 99.10 o 13 11 0 199.48 224.43 61.26 o 14 11 0 20.74 43.88 85.23 o 15 11 0 62.56 105.68 53.97 o 0 12 0 299.42 335.50 21.09 o 1 12 0 468.21 541.50 19.10 o 2 12 0 93.39 112.85 12.55 o 3 12 0 199.80 205.00 10.15 o 4 12 0 553.61 533.00 21.19 o 5 12 0 5.78 15.47 10.85 o 6 12 0 1602.86 1711.69 48.83 o 7 12 0 0.72 1.57 17.46 o 8 12 0 1249.08 1260.79 93.35 o 9 12 0 108.53 123.94 50.50 o 10 12 0 391.76 515.61 78.74 o 11 12 0 0.47 -11.44 45.32 o 12 12 0 330.58 350.92 75.14 o 13 12 0 63.78 95.94 74.12 o 14 12 0 387.89 541.65 81.45 o 1 13 0 0.34 17.47 11.03 o 2 13 0 587.38 606.34 26.10 o 3 13 0 334.26 297.70 15.16 o 4 13 0 1627.92 1674.44 46.98 o 5 13 0 202.46 197.82 25.74 o 6 13 0 1576.03 1651.21 116.41 o 7 13 0 9.93 15.74 13.94 o 8 13 0 1731.02 2126.16 135.50 o 9 13 0 53.20 37.57 50.90 o 10 13 0 1361.42 1720.46 127.39 o 11 13 0 58.10 108.29 61.26 o 12 13 0 558.88 956.13 136.45 o 13 13 0 0.30 -6.40 46.22 o 14 13 0 53.73 74.33 59.37 o 0 14 0 11222.13 11294.71 242.55 o 1 14 0 3940.82 4096.57 66.16 o 2 14 0 12231.96 12233.17 185.70 o 3 14 0 3726.80 3680.33 74.62 o 4 14 0 11189.33 11422.89 389.93 o 5 14 0 3673.00 3686.37 437.86 o 6 14 0 5743.84 5810.13 402.55 o 7 14 0 974.63 900.94 120.55 o 8 14 0 1768.15 2025.43 139.47 o 9 14 0 12.19 39.73 53.61 o 10 14 0 226.63 287.67 135.68 o 11 14 0 1.01 -36.94 68.96 o 12 14 0 57.66 62.08 60.90 o 13 14 0 1.54 -32.07 54.60 o 1 15 0 800.87 798.41 33.72 o 2 15 0 294.71 237.59 17.88 o 3 15 0 0.64 10.65 6.43 o 4 15 0 357.67 315.53 33.89 o 5 15 0 35.10 24.08 20.99 o 6 15 0 760.76 720.66 63.09 o 7 15 0 63.39 77.87 65.63 o 8 15 0 1526.03 1718.50 145.48 o 9 15 0 140.01 204.51 84.10 o 10 15 0 374.07 390.13 72.04 o 11 15 0 44.76 49.10 60.09 o 12 15 0 20.64 15.95 53.97 o 13 15 0 8.41 -30.18 58.92 o 0 16 0 1417.80 1519.61 47.04 o 1 16 0 1375.34 1379.37 32.50 o 2 16 0 515.19 578.40 17.09 o 3 16 0 75.98 72.83 10.35 o 4 16 0 547.13 645.79 48.83 o 5 16 0 56.88 51.72 15.84 o 6 16 0 1075.28 1093.33 91.56 o 7 16 0 829.13 995.11 85.26 o 8 16 0 1484.47 1817.67 141.72 o 9 16 0 98.18 112.44 67.39 o 10 16 0 411.66 526.61 97.66 o 11 16 0 200.40 362.09 86.58 o 12 16 0 321.09 508.32 103.43 o 1 17 0 245.67 259.77 20.27 o 2 17 0 121.73 135.78 13.64 o 3 17 0 606.61 588.20 41.99 o 4 17 0 0.20 1.04 13.15 o 5 17 0 480.62 723.82 159.20 o 6 17 0 4.57 -41.53 55.59 o 7 17 0 371.02 486.42 90.64 o 8 17 0 172.36 129.02 72.89 o 9 17 0 30.35 26.58 60.99 o 10 17 0 113.04 112.17 75.50 o 11 17 0 119.76 116.40 76.31 o 0 18 0 528.71 546.96 46.16 o 1 18 0 3895.43 3933.68 146.76 o 2 18 0 285.25 296.44 17.99 o 3 18 0 4744.82 3954.42 122.30 o 4 18 0 624.09 813.02 91.99 o 5 18 0 3778.53 4259.77 201.14 o 6 18 0 240.73 265.18 75.75 o 7 18 0 1145.90 1229.53 120.35 o 8 18 0 34.26 36.40 111.45 o 9 18 0 129.80 93.43 128.12 o 10 18 0 11.74 -10.27 104.24 o 1 19 0 65.62 85.92 13.89 o 2 19 0 16.42 9.49 8.55 o 3 19 0 2.77 4.40 35.69 o 4 19 0 4.00 -14.96 43.43 o 5 19 0 4.49 -0.63 41.53 o 6 19 0 54.98 121.36 63.97 o 7 19 0 63.26 75.77 65.86 o 8 19 0 11.73 16.94 56.40 o 9 19 0 2.27 -61.26 66.94 o 0 20 0 1554.28 1531.60 144.11 o 1 20 0 912.36 942.15 60.84 o 2 20 0 626.08 641.57 50.53 o 3 20 0 573.26 765.99 85.86 o 4 20 0 67.48 55.44 46.14 o 5 20 0 349.71 463.94 74.34 o 6 20 0 18.00 0.00 43.88 o 7 20 0 796.94 1175.83 125.05 o 8 20 0 3.95 -23.51 60.36 o 1 21 0 0.01 -1.92 21.63 o 2 21 0 200.62 245.51 109.74 o 3 21 0 66.73 34.64 32.03 o 4 21 0 57.61 64.42 55.23 o 5 21 0 151.97 121.00 65.68 o 6 21 0 6.35 1.07 43.50 o 7 21 0 190.71 474.14 182.13 o 0 22 0 1188.74 1339.27 93.88 o 1 22 0 102.02 81.38 15.46 o 2 22 0 794.21 780.54 59.01 o 3 22 0 2.29 -19.82 86.13 o 4 22 0 438.27 540.28 57.92 o 5 22 0 3.13 -25.32 54.96 o 1 23 0 0.32 9.28 69.64 o 2 23 0 29.51 -1.69 15.81 o -17 0 1 22.34 43.97 60.00 o -15 0 1 9.34 8.59 16.64 o -13 0 1 70.91 64.96 39.82 o -11 0 1 2990.80 2830.86 127.30 o -9 0 1 1329.19 1303.45 61.00 o -7 0 1 1290.71 1304.20 88.22 o -5 0 1 7521.53 7657.32 200.08 o -3 0 1 25623.86 26359.10 769.19 o 3 0 1 441835.00 418964.22 21161.90 o 5 0 1 75753.70 76031.75 2647.27 o 7 0 1 56384.77 57586.43 1865.06 o 9 0 1 9497.03 9461.14 401.78 o 11 0 1 3996.04 4169.60 120.28 o 13 0 1 1050.91 1054.65 43.61 o 15 0 1 245.04 221.63 38.56 o -17 1 1 137.87 186.80 51.44 o -16 1 1 102.93 143.02 27.47 o -15 1 1 460.98 427.07 22.06 o -14 1 1 45.24 49.57 13.99 o -13 1 1 891.05 909.38 35.51 o -12 1 1 1230.35 1229.25 39.96 o -11 1 1 1727.06 1761.34 52.93 o -10 1 1 1561.86 1563.81 42.92 o -9 1 1 8126.44 8471.21 138.17 o -8 1 1 997.07 935.76 42.17 o -7 1 1 12909.01 13560.95 234.58 o -6 1 1 8692.07 9500.72 182.10 o -5 1 1 32200.54 34496.38 735.25 o -4 1 1 1233.93 1260.04 57.81 o 2 1 1 30638.64 29871.23 512.36 o 3 1 1 1595.71 1799.51 104.84 o 4 1 1 26633.54 27569.67 466.11 o 5 1 1 124.69 124.75 13.28 o 7 1 1 1439.64 1399.63 35.30 o 8 1 1 3756.53 3888.99 66.70 o 9 1 1 279.35 218.72 28.12 o 10 1 1 3064.17 3274.55 87.75 o 11 1 1 234.41 215.94 20.98 o 12 1 1 2203.05 2365.38 56.20 o 13 1 1 468.97 449.98 26.19 o 14 1 1 298.56 347.50 20.64 o 15 1 1 1.51 -4.72 20.57 o 16 1 1 5.57 1.38 12.31 o -17 2 1 164.87 192.26 29.82 o -16 2 1 574.19 582.85 44.46 o -15 2 1 560.69 615.80 24.68 o -14 2 1 1292.68 1284.27 35.58 o -13 2 1 393.90 446.65 23.44 o -12 2 1 1303.04 1362.12 46.53 o -11 2 1 2112.51 2156.90 66.06 o -10 2 1 471.43 453.31 26.29 o -9 2 1 3768.39 3641.11 88.30 o -8 2 1 1033.03 984.55 36.27 o -7 2 1 7182.75 7329.03 138.79 o -6 2 1 11588.87 12279.48 216.52 o -5 2 1 31255.01 33159.80 695.57 o -4 2 1 1680.13 1751.47 57.86 o -3 2 1 4352.28 4481.79 111.98 o -2 2 1 6381.20 6521.97 104.85 o -1 2 1 1167.59 1245.93 20.95 o 1 2 1 4216.72 4198.22 50.10 o 3 2 1 7054.73 7152.13 107.27 o 5 2 1 2098.40 2314.38 34.60 o 6 2 1 3223.91 3454.60 79.65 o 7 2 1 864.51 979.06 42.94 o 8 2 1 2492.16 2593.62 45.10 o 9 2 1 309.82 351.25 25.47 o 10 2 1 311.29 310.25 15.92 o 11 2 1 1.92 12.57 13.48 o 12 2 1 96.60 89.87 13.87 o 13 2 1 324.30 333.40 17.07 o 14 2 1 219.95 252.99 22.85 o 15 2 1 669.59 667.05 20.26 o 16 2 1 75.00 66.67 39.10 o -17 3 1 2.83 4.35 18.45 o -16 3 1 62.61 78.65 49.55 o -15 3 1 70.65 124.46 41.14 o -14 3 1 661.99 619.85 24.24 o -13 3 1 1.08 18.25 10.75 o -12 3 1 2945.92 2961.07 59.08 o -11 3 1 1884.44 1708.88 42.10 o -10 3 1 5721.86 5824.38 103.71 o -9 3 1 1999.33 1929.81 57.24 o -8 3 1 18216.08 18082.86 314.72 o -7 3 1 4426.81 4436.70 79.90 o -6 3 1 63312.95 66050.93 1437.59 o -5 3 1 6692.00 7059.59 114.85 o -4 3 1 48125.64 49236.65 987.66 o -2 3 1 66749.38 68315.79 1460.63 o -1 3 1 28262.12 27645.58 392.07 o 1 3 1 6204.24 6512.87 71.91 o 2 3 1 24673.32 24563.80 339.58 o 3 3 1 30821.03 31209.67 609.56 o 4 3 1 7499.69 7676.46 106.08 o 5 3 1 5022.76 4904.70 81.99 o 6 3 1 1323.81 1330.24 45.34 o 8 3 1 312.59 409.45 19.94 o 9 3 1 578.11 591.26 33.20 o 10 3 1 672.38 677.49 26.05 o 11 3 1 782.45 836.09 38.46 o 12 3 1 182.57 204.31 21.54 o 13 3 1 170.58 168.66 15.92 o 14 3 1 17.28 5.36 7.74 o 15 3 1 84.68 64.58 22.93 o 16 3 1 0.90 -3.38 20.97 o -16 4 1 8.22 8.35 17.57 o -15 4 1 9.76 13.77 14.04 o -14 4 1 61.14 36.47 16.82 o -13 4 1 13.92 18.33 10.16 o -12 4 1 1549.52 1412.19 38.43 o -11 4 1 243.56 254.08 15.72 o -10 4 1 537.51 559.23 34.42 o -9 4 1 18.03 41.08 24.73 o -8 4 1 10.70 27.39 22.14 o -6 4 1 1794.87 1689.82 38.63 o -4 4 1 10773.90 11043.82 176.59 o -3 4 1 22.11 48.25 9.10 o -1 4 1 1347.70 1342.00 34.50 o 1 4 1 2550.77 2672.39 35.94 o 2 4 1 123896.73 121777.34 2583.64 o 3 4 1 52.48 70.66 15.83 o 4 4 1 21173.15 20793.08 634.84 o 5 4 1 16.04 37.30 13.99 o 6 4 1 35131.73 36003.29 755.05 o 7 4 1 596.06 579.23 24.46 o 8 4 1 10826.22 11073.39 206.76 o 9 4 1 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