#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231048.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_2231048_Fobs loop_ _publ_author_name 'Zhang, Xiangdong' 'Zhang, Rui' 'Ge, Chunhua' 'Zhang, Xiaoyan' _publ_section_title ; Ethyl [(benzylazaniumyl)(2-hydroxyphenyl)methyl]phosphonate ; _journal_coeditor_code CV5124 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2006 _journal_volume 67 _journal_year 2011 _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 124.464 _cell_angle_gamma 90.000 _cell_length_a 28.0695 _cell_length_b 6.0927 _cell_length_c 22.3327 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file cv5124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.91 _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 2 0 0 52540.50 51595.32 879.91 o 4 0 0 18035.79 18287.92 354.38 o 6 0 0 5103.74 4560.37 109.17 o 8 0 0 124.31 200.37 35.82 o 10 0 0 268.89 360.95 48.58 o 12 0 0 61.33 139.92 60.55 o 14 0 0 12667.04 12274.48 404.21 o 16 0 0 41.51 0.00 64.38 o 18 0 0 10386.59 10502.83 421.91 o 20 0 0 16326.40 16399.23 571.42 o 22 0 0 253.34 325.40 124.48 o 24 0 0 59.64 214.45 113.99 o 26 0 0 2.83 75.09 109.26 o 28 0 0 519.59 563.75 169.46 o 1 1 0 3445.55 3346.77 102.94 o 3 1 0 8743.88 8552.07 166.70 o 5 1 0 4416.84 4091.95 84.15 o 7 1 0 3418.71 3719.44 89.54 o 9 1 0 2530.06 2550.96 81.70 o 11 1 0 4355.75 4074.39 208.85 o 13 1 0 965.49 1089.60 73.05 o 15 1 0 954.18 1123.75 81.16 o 17 1 0 6220.86 6340.58 272.17 o 19 1 0 2681.16 3029.13 141.78 o 21 1 0 398.12 452.14 90.75 o 23 1 0 5.70 0.00 76.28 o 25 1 0 685.09 695.60 144.26 o 27 1 0 52.68 74.68 92.75 o 0 2 0 26961.21 27365.98 384.39 o 2 2 0 12302.08 12801.28 180.97 o 4 2 0 329.34 287.63 35.37 o 6 2 0 280.23 251.44 32.23 o 8 2 0 1245.18 1332.06 165.56 o 10 2 0 1082.04 1103.35 66.82 o 12 2 0 0.67 0.00 24.71 o 14 2 0 156.79 106.40 66.27 o 16 2 0 502.52 546.25 66.24 o 18 2 0 382.52 344.24 61.30 o 20 2 0 1913.62 1869.94 159.95 o 22 2 0 289.66 242.55 62.71 o 24 2 0 9.41 8.79 76.56 o 26 2 0 327.85 418.54 106.16 o 1 3 0 4286.34 4288.03 104.81 o 3 3 0 31323.62 32040.39 396.79 o 5 3 0 2200.33 2496.54 94.49 o 7 3 0 749.89 893.93 78.49 o 9 3 0 622.01 627.02 72.55 o 11 3 0 197.23 96.85 35.37 o 13 3 0 138.86 123.83 85.27 o 15 3 0 708.98 716.72 74.46 o 17 3 0 4919.87 4721.66 235.96 o 19 3 0 278.91 275.25 126.31 o 21 3 0 194.93 253.58 65.43 o 23 3 0 348.41 277.18 127.36 o 25 3 0 99.58 48.44 62.28 o 0 4 0 890.23 901.43 74.78 o 2 4 0 3.83 0.00 19.92 o 4 4 0 2811.13 2895.31 101.39 o 6 4 0 1816.99 1796.26 95.96 o 8 4 0 3416.37 3593.40 122.55 o 10 4 0 212.54 173.23 46.97 o 12 4 0 1799.05 1806.52 104.06 o 14 4 0 3455.28 3227.59 135.43 o 16 4 0 3095.36 2816.32 148.66 o 18 4 0 137.02 235.85 59.54 o 20 4 0 416.50 558.97 82.01 o 22 4 0 443.89 473.60 97.25 o 24 4 0 10.97 6.10 58.36 o 1 5 0 0.26 0.00 24.26 o 3 5 0 7.51 17.30 26.49 o 5 5 0 1822.54 1967.51 131.31 o 7 5 0 1201.32 1202.42 79.64 o 9 5 0 1621.93 1567.82 150.70 o 11 5 0 1389.76 1514.99 153.88 o 13 5 0 1.00 11.14 38.84 o 15 5 0 103.64 49.73 50.21 o 17 5 0 0.28 0.00 40.88 o 19 5 0 271.21 330.90 74.86 o 21 5 0 38.07 0.00 85.51 o 0 6 0 33.52 0.00 62.46 o 2 6 0 39.14 56.92 50.97 o 4 6 0 45.46 55.37 43.08 o 6 6 0 118.23 87.17 46.23 o 8 6 0 138.69 80.20 45.61 o 10 6 0 40.85 10.36 44.64 o 12 6 0 53.29 46.85 50.81 o 14 6 0 88.11 101.09 59.09 o 16 6 0 3.05 18.24 53.45 o 1 7 0 5.88 16.62 60.31 o 3 7 0 85.45 13.34 61.92 o 5 7 0 77.92 147.44 71.20 o 7 7 0 8.58 107.06 78.87 o 9 7 0 114.29 176.86 87.16 o -27 1 1 132.43 170.58 81.97 o -25 1 1 206.97 211.43 83.60 o -23 1 1 1072.77 971.20 123.27 o -21 1 1 1878.57 1847.29 121.66 o -19 1 1 3032.13 3178.77 200.03 o -17 1 1 3998.82 4034.96 287.82 o -15 1 1 1547.01 1544.08 87.61 o -13 1 1 515.97 529.97 53.15 o -11 1 1 10120.78 10581.42 320.44 o -9 1 1 1825.22 2026.94 57.07 o -7 1 1 3002.03 2887.46 74.26 o -5 1 1 1168.47 1085.83 41.38 o -3 1 1 6465.88 6566.67 117.44 o -1 1 1 4738.14 4408.13 96.97 o 1 1 1 48229.72 44461.25 532.49 o 3 1 1 2373.29 2155.19 55.93 o 5 1 1 7560.35 6892.99 120.04 o 7 1 1 13825.14 13345.79 200.56 o 9 1 1 3840.94 4169.83 130.49 o 11 1 1 3284.87 3236.88 105.37 o 13 1 1 490.94 561.30 59.43 o 15 1 1 4246.45 4274.64 292.79 o 17 1 1 5687.50 6159.90 243.64 o 19 1 1 60.71 69.83 60.95 o 21 1 1 1389.50 1538.58 148.10 o 23 1 1 2.72 0.00 61.13 o 25 1 1 131.49 113.87 119.06 o 27 1 1 143.25 179.17 93.87 o -28 2 1 322.06 254.44 102.39 o -26 2 1 98.00 69.04 163.32 o -24 2 1 171.97 88.81 56.75 o -22 2 1 390.73 452.88 72.70 o -20 2 1 1460.71 1509.95 133.99 o -18 2 1 40.00 83.53 43.70 o -16 2 1 2292.24 2097.37 108.43 o -14 2 1 682.11 757.32 68.22 o -12 2 1 1464.63 1434.07 77.68 o -10 2 1 18.94 6.08 21.28 o -8 2 1 269.93 258.73 33.33 o -6 2 1 0.29 0.00 14.68 o -4 2 1 7318.59 6903.26 98.52 o -2 2 1 2797.47 2511.76 67.67 o 0 2 1 408.03 445.10 32.79 o 2 2 1 8289.80 6926.76 122.14 o 4 2 1 3344.83 3347.57 85.18 o 6 2 1 535.42 896.01 53.04 o 8 2 1 2897.99 3103.86 94.63 o 10 2 1 1497.98 1705.64 117.00 o 12 2 1 524.04 418.40 51.66 o 14 2 1 118.34 142.19 42.85 o 16 2 1 100.59 64.72 40.04 o 18 2 1 1340.59 1174.00 98.81 o 20 2 1 2349.90 2484.06 143.58 o 22 2 1 84.42 107.68 73.97 o 24 2 1 38.52 0.00 71.47 o 26 2 1 25.84 141.62 84.71 o -25 3 1 209.96 272.72 87.64 o -23 3 1 3.97 0.00 50.84 o -21 3 1 8.10 0.00 41.49 o -19 3 1 581.96 431.00 118.62 o -17 3 1 68.77 55.08 39.62 o -15 3 1 143.36 180.76 44.67 o -13 3 1 249.38 280.20 46.51 o -11 3 1 634.45 570.99 57.49 o -9 3 1 4368.18 4123.35 132.28 o -7 3 1 347.05 351.61 29.23 o -5 3 1 475.59 435.76 42.25 o -3 3 1 25.74 0.00 20.74 o -1 3 1 2080.55 2218.37 81.39 o 1 3 1 123.13 209.34 31.38 o 3 3 1 83.47 33.86 22.60 o 5 3 1 1718.74 1901.71 126.62 o 7 3 1 725.13 863.29 62.54 o 9 3 1 1237.77 1256.78 76.63 o 11 3 1 416.26 435.90 53.95 o 13 3 1 165.99 134.57 69.78 o 15 3 1 86.54 138.04 46.36 o 17 3 1 1.85 26.04 39.89 o 19 3 1 50.06 34.15 45.08 o 21 3 1 108.00 106.30 55.85 o 23 3 1 231.66 223.37 88.25 o 25 3 1 2.63 0.00 73.04 o -24 4 1 60.78 62.95 67.23 o -22 4 1 11.06 0.00 65.91 o -20 4 1 276.85 237.15 62.12 o -18 4 1 5.20 0.00 41.64 o -16 4 1 713.66 653.35 75.18 o -14 4 1 518.96 585.04 68.45 o -12 4 1 1285.56 1196.91 88.36 o -10 4 1 2.14 0.00 30.28 o -8 4 1 2132.39 2072.15 100.69 o -6 4 1 90.16 154.03 38.64 o -4 4 1 11.58 38.02 21.12 o -2 4 1 929.31 1051.37 56.56 o 0 4 1 2939.22 3248.55 87.74 o 2 4 1 4.42 22.01 25.92 o 4 4 1 250.50 327.41 45.97 o 6 4 1 3641.63 3667.97 136.98 o 8 4 1 5.34 0.00 29.98 o 10 4 1 1231.25 1105.60 83.99 o 12 4 1 62.98 125.44 41.94 o 14 4 1 2294.27 2259.15 166.51 o 16 4 1 859.70 854.76 109.31 o 18 4 1 1577.40 1538.03 120.57 o 20 4 1 5.29 52.43 64.07 o 22 4 1 4.20 19.33 75.46 o -21 5 1 41.74 0.00 49.45 o -19 5 1 315.86 425.95 79.40 o -17 5 1 194.68 221.48 62.17 o -15 5 1 115.10 80.97 50.66 o -13 5 1 55.38 26.67 40.04 o -11 5 1 111.40 107.24 43.27 o -9 5 1 55.44 117.26 42.05 o -7 5 1 819.48 919.55 103.55 o -5 5 1 194.77 207.07 45.33 o -3 5 1 212.55 246.19 46.66 o -1 5 1 63.06 41.28 27.94 o 1 5 1 1238.32 1139.14 73.17 o 3 5 1 63.81 20.39 26.57 o 5 5 1 1131.88 1034.20 84.32 o 7 5 1 52.20 0.00 32.96 o 9 5 1 1.20 0.00 34.53 o 11 5 1 7.78 0.00 33.17 o 13 5 1 534.05 482.05 71.18 o 15 5 1 81.63 61.25 47.03 o 17 5 1 0.80 0.00 43.94 o 19 5 1 0.42 25.40 70.51 o -16 6 1 83.03 53.84 72.48 o -14 6 1 151.30 147.38 59.73 o -12 6 1 280.32 323.05 68.22 o -10 6 1 75.30 45.70 48.50 o -8 6 1 45.92 132.27 45.75 o -6 6 1 609.23 802.01 84.06 o -4 6 1 45.79 16.03 42.31 o -2 6 1 112.26 165.10 63.16 o 0 6 1 81.50 58.02 61.79 o 2 6 1 78.80 85.87 53.29 o 4 6 1 323.14 215.69 54.57 o 6 6 1 340.61 373.32 100.80 o 8 6 1 254.42 260.11 72.76 o 10 6 1 0.09 41.62 49.08 o 12 6 1 64.19 47.65 52.04 o 14 6 1 33.02 0.00 46.00 o 16 6 1 38.76 49.94 59.22 o -11 7 1 93.59 34.67 73.48 o -9 7 1 296.23 394.97 156.84 o -7 7 1 68.16 22.92 53.60 o -5 7 1 597.49 582.43 107.96 o -3 7 1 52.66 7.31 60.76 o -1 7 1 46.57 133.05 68.68 o 1 7 1 1.52 0.00 61.15 o 3 7 1 227.47 155.48 73.96 o 5 7 1 23.55 64.41 74.33 o 7 7 1 22.06 14.71 81.63 o 9 7 1 146.84 293.89 201.26 o -28 0 2 121.24 214.45 135.98 o -26 0 2 442.10 418.19 139.47 o -24 0 2 39.44 104.29 95.84 o -22 0 2 3514.92 3570.25 279.28 o -20 0 2 2.22 0.00 71.37 o -18 0 2 976.59 1056.25 151.88 o -16 0 2 12164.25 11991.93 277.82 o -14 0 2 23753.58 23797.69 409.90 o -12 0 2 1311.43 1341.09 94.81 o -10 0 2 7502.31 7955.52 136.39 o -8 0 2 5536.84 5227.60 99.19 o -6 0 2 15624.86 16450.41 192.57 o -4 0 2 395.18 409.28 34.16 o -2 0 2 58635.22 62002.66 1084.43 o 0 0 2 1548.69 1590.35 54.01 o 2 0 2 11963.08 12665.38 273.08 o 4 0 2 1468.73 1358.76 89.86 o 6 0 2 375.72 309.16 67.42 o 10 0 2 181.75 166.19 65.73 o 12 0 2 1132.34 899.19 125.83 o 14 0 2 7660.69 7097.53 316.38 o 16 0 2 327.60 276.58 107.45 o 18 0 2 6390.59 6941.49 354.71 o 20 0 2 1926.20 1506.23 205.77 o 22 0 2 6573.92 6792.09 384.03 o 24 0 2 110.10 58.40 105.65 o 26 0 2 282.39 612.12 179.27 o -29 1 2 0.85 0.00 72.51 o -27 1 2 26.28 10.59 70.15 o -25 1 2 192.36 72.61 71.40 o -23 1 2 2534.16 2485.80 140.80 o -21 1 2 25.75 156.03 51.61 o -19 1 2 4016.69 3752.12 139.73 o -17 1 2 2836.06 2701.59 114.09 o -15 1 2 51.45 23.46 31.83 o -13 1 2 1050.11 1171.64 52.55 o -11 1 2 2671.07 2450.57 112.86 o -9 1 2 2536.97 2670.99 54.42 o -7 1 2 717.39 723.34 35.02 o -5 1 2 48359.89 45994.28 411.71 o -3 1 2 18304.91 17133.86 195.00 o -1 1 2 29156.19 26623.74 282.62 o 1 1 2 6250.59 6417.61 96.36 o 3 1 2 40428.46 38740.66 417.99 o 5 1 2 2686.01 2442.84 103.40 o 7 1 2 2021.08 2097.02 90.01 o 9 1 2 1632.56 1581.12 75.05 o 11 1 2 5840.40 5894.09 146.25 o 13 1 2 4.96 0.00 30.31 o 15 1 2 1417.10 1440.79 120.90 o 17 1 2 413.24 324.37 151.54 o 19 1 2 113.04 0.00 56.67 o 21 1 2 66.70 91.55 66.73 o 23 1 2 688.69 841.85 129.79 o 25 1 2 122.76 128.01 88.28 o -28 2 2 0.56 36.59 78.83 o -26 2 2 27.92 38.77 55.75 o -24 2 2 6.10 0.00 47.11 o -22 2 2 50.54 46.55 44.69 o -20 2 2 80.33 119.89 46.86 o -18 2 2 650.55 599.91 85.46 o -16 2 2 66.40 122.93 40.03 o -14 2 2 1012.84 1098.70 75.32 o -12 2 2 16.07 24.97 17.72 o -10 2 2 2821.10 2905.07 202.20 o -8 2 2 14.30 0.00 18.33 o -6 2 2 373.93 278.66 30.22 o -4 2 2 5811.86 5650.56 90.19 o -2 2 2 16524.90 16496.13 207.71 o 0 2 2 1502.15 1806.21 56.09 o 2 2 2 174.01 130.52 20.65 o 4 2 2 2077.34 2312.11 72.16 o 6 2 2 482.06 466.58 80.53 o 8 2 2 3546.52 3735.74 107.60 o 10 2 2 12.16 28.34 28.60 o 12 2 2 931.96 876.14 85.88 o 14 2 2 472.03 475.95 62.37 o 16 2 2 0.37 7.06 40.63 o 18 2 2 1505.00 1388.12 108.51 o 20 2 2 129.29 94.77 64.13 o 22 2 2 0.04 0.00 54.74 o 24 2 2 116.11 149.98 81.86 o 26 2 2 23.73 0.00 75.39 o -27 3 2 226.54 194.24 81.06 o -25 3 2 37.71 19.21 55.75 o -23 3 2 70.89 68.83 56.49 o -21 3 2 19.59 16.29 44.15 o -19 3 2 2532.47 2599.42 132.56 o -17 3 2 3390.76 3035.13 129.76 o -15 3 2 499.86 514.52 59.72 o -13 3 2 816.47 818.25 70.24 o -11 3 2 1004.64 991.10 103.99 o -9 3 2 371.96 377.13 44.38 o -7 3 2 39.05 34.36 18.28 o -5 3 2 1770.74 1843.92 57.18 o -3 3 2 2313.57 2316.91 63.17 o -1 3 2 122.90 108.09 24.50 o 1 3 2 8391.61 8650.50 157.65 o 3 3 2 3453.96 3395.22 120.22 o 5 3 2 157.85 282.51 38.39 o 7 3 2 97.85 122.93 31.85 o 9 3 2 138.64 103.22 33.84 o 11 3 2 2092.25 1855.43 98.85 o 13 3 2 73.87 75.51 39.40 o 15 3 2 1798.44 1926.24 117.65 o 17 3 2 1116.44 1118.49 100.34 o 19 3 2 186.53 245.15 96.95 o 21 3 2 306.26 378.65 78.68 o 23 3 2 235.61 395.03 100.56 o -24 4 2 60.69 34.60 55.19 o -22 4 2 959.04 918.58 99.03 o -20 4 2 393.75 383.26 67.27 o -18 4 2 8.00 72.49 45.50 o -16 4 2 4.93 37.40 39.27 o -14 4 2 2977.19 3003.23 128.62 o -12 4 2 365.52 301.46 64.45 o -10 4 2 44.31 35.23 30.70 o -8 4 2 1090.11 1262.27 82.71 o -6 4 2 2045.77 1712.01 87.53 o -4 4 2 89.00 89.49 21.26 o -2 4 2 1156.99 1055.11 55.93 o 0 4 2 6177.47 6353.67 211.29 o 2 4 2 582.25 611.27 57.18 o 4 4 2 464.40 481.79 46.53 o 6 4 2 7815.63 8138.86 184.48 o 8 4 2 3485.13 3613.68 125.58 o 10 4 2 721.74 813.83 75.76 o 12 4 2 971.28 1007.55 101.65 o 14 4 2 3564.41 3765.61 149.02 o 16 4 2 17.11 8.27 43.13 o 18 4 2 2.85 0.00 42.79 o 20 4 2 336.24 330.02 75.38 o 22 4 2 62.05 0.00 54.33 o -21 5 2 248.84 127.80 77.73 o -19 5 2 235.88 254.36 66.16 o -17 5 2 0.18 0.00 41.38 o -15 5 2 28.02 123.36 48.79 o -13 5 2 614.70 498.07 67.84 o -11 5 2 1848.61 2038.19 117.98 o -9 5 2 1388.14 1477.45 101.20 o -7 5 2 905.68 953.43 113.61 o -5 5 2 1440.78 1495.75 107.45 o -3 5 2 1684.43 1614.00 100.57 o -1 5 2 91.23 65.57 29.44 o 1 5 2 1039.86 1209.85 71.46 o 3 5 2 754.15 840.03 76.10 o 5 5 2 931.78 1247.42 91.59 o 7 5 2 840.64 991.48 135.07 o 9 5 2 1957.48 2270.54 238.35 o 11 5 2 840.48 738.22 82.10 o 13 5 2 4.76 121.71 51.03 o 15 5 2 476.39 471.93 75.78 o 17 5 2 687.31 830.59 113.68 o 19 5 2 158.51 88.34 60.68 o -18 6 2 74.18 129.97 103.39 o -16 6 2 3.15 29.80 61.55 o -14 6 2 5.61 0.00 62.20 o -12 6 2 0.40 3.36 45.57 o -10 6 2 585.26 628.40 86.44 o -8 6 2 296.99 191.68 55.18 o -6 6 2 27.47 22.65 44.70 o -4 6 2 193.38 78.42 44.88 o -2 6 2 119.42 60.97 42.16 o 0 6 2 3.42 28.05 46.57 o 2 6 2 122.07 106.43 60.93 o 4 6 2 298.01 234.47 58.85 o 6 6 2 53.66 0.00 40.16 o 8 6 2 0.60 35.94 46.93 o 10 6 2 68.44 44.05 52.57 o 12 6 2 29.72 1.87 51.56 o 14 6 2 20.12 12.71 55.68 o -11 7 2 41.43 169.33 161.57 o -9 7 2 158.47 271.93 92.86 o -7 7 2 128.87 112.30 98.77 o -5 7 2 1.15 0.00 84.79 o -3 7 2 123.10 131.74 72.93 o -1 7 2 95.70 53.31 65.61 o 1 7 2 28.11 0.00 59.63 o 3 7 2 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108.30 o -21 1 26 367.51 439.24 166.25 o -19 1 26 541.51 617.95 109.73 o -17 1 26 474.31 632.06 110.96 o -15 1 26 15.20 69.94 62.60 o -13 1 26 177.84 77.94 97.92 o -11 1 26 169.17 213.38 83.78 o -24 2 26 14.45 0.00 48.29 o -22 2 26 31.43 102.55 77.61 o -20 2 26 177.65 0.00 72.84 o -18 2 26 225.95 221.17 84.84 o -16 2 26 233.01 191.34 175.61 o -14 2 26 95.81 124.16 78.29 o -23 1 27 88.60 108.82 75.92 o -21 1 27 60.02 0.00 68.56 o -19 1 27 299.34 280.03 112.69 o -17 1 27 12.80 0.00 61.77 o -15 1 27 22.95 2.41 60.02 o