#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215488.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_2215488_Fobs loop_ _publ_author_name 'Pourayoubi, Mehrdad' 'Ghadimi, Saied' 'Valmoozi, Ali Asghar Ebrahimi' _publ_section_title ; 4-Methylphenyl (dimethylamido)(isopropylamido)phosphate ; _journal_coeditor_code GK2098 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4093 _journal_volume 63 _journal_year 2007 _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 101.963 _cell_angle_gamma 90.000 _cell_length_a 16.7109 _cell_length_b 8.3060 _cell_length_c 10.4249 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gk2098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sample1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.21 _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 1 0 0 60.32 52.97 5.07 o 2 0 0 7216.53 6950.32 127.50 o 3 0 0 239.98 220.66 27.57 o 4 0 0 107.34 101.96 34.86 o 5 0 0 21063.67 19735.53 345.46 o 6 0 0 7.06 -30.10 22.34 o 7 0 0 10737.99 10348.78 221.31 o 8 0 0 4436.07 4650.83 137.52 o 9 0 0 1212.67 1186.82 80.15 o 10 0 0 1197.37 1169.60 83.97 o 11 0 0 839.36 854.06 77.80 o 12 0 0 981.27 1121.63 88.29 o 13 0 0 136.33 134.64 52.90 o 14 0 0 1032.08 1106.38 96.40 o 15 0 0 30.11 106.63 56.37 o 16 0 0 711.12 700.67 91.43 o 17 0 0 97.11 210.97 71.42 o 18 0 0 24.47 60.69 67.54 o 19 0 0 267.20 254.38 81.18 o 20 0 0 54.61 137.43 75.39 o 2 1 0 3319.40 3220.27 44.20 o 3 1 0 1347.13 1326.50 30.43 o 4 1 0 3647.67 3621.10 177.55 o 5 1 0 1252.26 1251.14 34.31 o 6 1 0 3326.32 3242.46 89.81 o 7 1 0 2140.96 2251.58 51.23 o 8 1 0 700.48 702.39 42.99 o 9 1 0 145.57 188.13 46.11 o 10 1 0 170.89 131.03 31.53 o 11 1 0 69.38 69.82 33.55 o 12 1 0 117.66 159.28 94.55 o 13 1 0 102.04 79.18 35.44 o 14 1 0 228.65 172.13 67.35 o 15 1 0 249.96 203.21 57.09 o 16 1 0 13.01 29.38 40.26 o 17 1 0 31.84 98.65 44.29 o 18 1 0 38.63 47.96 44.07 o 19 1 0 45.30 99.40 50.92 o 20 1 0 46.03 66.28 51.69 o 0 2 0 3927.77 4070.01 72.11 o 1 2 0 613.58 579.88 33.93 o 2 2 0 733.52 856.52 74.92 o 3 2 0 1081.17 1055.51 31.16 o 4 2 0 1317.27 1274.48 34.79 o 5 2 0 64.23 87.02 16.95 o 6 2 0 742.33 723.75 31.16 o 7 2 0 40.45 46.98 19.97 o 8 2 0 452.82 565.02 34.61 o 9 2 0 142.17 97.33 24.91 o 10 2 0 34.44 14.33 23.39 o 11 2 0 41.32 8.19 26.96 o 12 2 0 11.41 63.22 33.90 o 13 2 0 449.30 384.68 48.47 o 14 2 0 3.31 9.95 40.79 o 15 2 0 156.38 107.37 40.92 o 16 2 0 150.08 147.93 46.95 o 17 2 0 40.08 10.47 41.17 o 18 2 0 0.21 33.77 44.19 o 19 2 0 1.92 65.41 77.09 o 1 3 0 4109.37 4380.11 56.02 o 2 3 0 1311.02 1386.01 30.67 o 3 3 0 103.04 84.58 17.57 o 4 3 0 2365.91 2510.90 53.41 o 5 3 0 496.28 532.23 29.66 o 6 3 0 377.81 369.91 28.96 o 7 3 0 33.85 -4.07 22.72 o 8 3 0 189.34 213.51 28.70 o 9 3 0 1691.70 1747.15 59.29 o 10 3 0 132.15 177.30 28.92 o 11 3 0 204.70 292.19 43.11 o 12 3 0 111.71 77.97 34.25 o 13 3 0 8.68 -35.08 50.70 o 14 3 0 27.50 -50.63 65.72 o 15 3 0 63.16 53.25 40.75 o 16 3 0 20.02 70.70 42.06 o 17 3 0 20.31 4.45 41.92 o 18 3 0 83.39 89.40 48.37 o 19 3 0 0.52 -72.97 52.79 o 0 4 0 324.78 347.92 29.09 o 1 4 0 2587.07 2809.22 47.65 o 2 4 0 373.02 396.93 21.86 o 3 4 0 110.15 148.26 18.47 o 4 4 0 14.45 48.40 22.65 o 5 4 0 648.41 688.91 38.94 o 6 4 0 445.12 470.96 35.02 o 7 4 0 293.44 369.98 41.69 o 8 4 0 704.42 727.40 40.39 o 9 4 0 647.29 641.37 39.98 o 10 4 0 40.57 20.25 26.02 o 11 4 0 160.74 114.09 30.95 o 12 4 0 137.32 142.11 38.21 o 13 4 0 21.16 5.16 34.20 o 14 4 0 119.33 161.43 45.39 o 15 4 0 7.92 37.68 39.30 o 16 4 0 129.43 114.92 46.84 o 17 4 0 20.25 25.43 40.39 o 18 4 0 81.90 2.01 43.32 o 1 5 0 556.40 649.55 30.13 o 2 5 0 40.65 23.46 17.15 o 3 5 0 840.51 815.20 32.76 o 4 5 0 249.96 284.25 22.78 o 5 5 0 32.02 26.82 23.41 o 6 5 0 758.86 725.45 41.83 o 7 5 0 54.32 94.12 34.91 o 8 5 0 766.91 850.62 45.76 o 9 5 0 233.52 237.55 33.35 o 10 5 0 411.41 405.21 40.36 o 11 5 0 474.16 486.61 65.77 o 12 5 0 34.90 35.55 51.76 o 13 5 0 157.52 156.62 39.30 o 14 5 0 7.36 -52.07 35.91 o 15 5 0 187.35 271.85 52.22 o 16 5 0 102.95 171.41 119.81 o 17 5 0 30.66 33.27 43.73 o 0 6 0 1896.37 1925.79 68.83 o 1 6 0 118.59 123.43 20.88 o 2 6 0 460.38 454.65 28.17 o 3 6 0 320.01 320.84 25.28 o 4 6 0 1267.70 1273.55 50.84 o 5 6 0 105.88 95.53 22.11 o 6 6 0 101.12 130.34 22.53 o 7 6 0 715.19 752.31 48.60 o 8 6 0 491.37 499.59 41.76 o 9 6 0 1226.42 1190.73 57.32 o 10 6 0 64.80 85.89 31.93 o 11 6 0 346.23 281.31 44.03 o 12 6 0 125.27 103.67 35.53 o 13 6 0 3.88 13.36 31.99 o 14 6 0 382.85 456.50 101.90 o 15 6 0 29.43 100.69 73.71 o 16 6 0 201.93 148.33 83.76 o 1 7 0 779.84 768.53 38.59 o 2 7 0 98.83 115.96 23.33 o 3 7 0 408.09 400.32 42.10 o 4 7 0 136.96 93.61 24.98 o 5 7 0 56.50 59.62 20.60 o 6 7 0 690.16 747.13 45.13 o 7 7 0 9.81 -12.56 30.84 o 8 7 0 415.12 393.84 56.50 o 9 7 0 45.63 28.18 34.80 o 10 7 0 305.07 276.94 38.57 o 11 7 0 81.16 51.18 29.20 o 12 7 0 137.13 214.09 59.32 o 13 7 0 152.96 188.79 60.47 o 14 7 0 11.08 -3.53 65.10 o 0 8 0 1075.26 1175.51 68.42 o 1 8 0 16.78 -6.10 22.74 o 2 8 0 80.81 131.86 25.26 o 3 8 0 0.10 -27.31 33.35 o 4 8 0 84.25 105.61 35.03 o 5 8 0 24.29 62.83 33.40 o 6 8 0 2.94 -21.90 31.64 o 7 8 0 82.76 20.02 34.68 o 8 8 0 104.76 85.68 47.13 o 9 8 0 215.37 226.97 56.18 o 10 8 0 71.25 43.30 104.91 o 11 8 0 20.85 -39.71 47.45 o 12 8 0 76.98 76.64 54.34 o 1 9 0 202.93 232.69 37.32 o 2 9 0 22.87 -1.18 40.55 o 3 9 0 51.36 -23.79 32.85 o 4 9 0 6.42 10.27 33.43 o 5 9 0 11.55 34.25 36.03 o 6 9 0 30.00 -6.20 44.46 o 7 9 0 4.82 -53.28 54.02 o 8 9 0 4.42 -34.11 45.03 o 9 9 0 316.36 261.15 89.94 o 0 10 0 1.08 3.47 74.86 o 1 10 0 31.14 25.06 54.02 o 2 10 0 59.84 87.23 82.44 o 3 10 0 23.93 97.34 74.83 o 4 10 0 4.22 -9.82 69.51 o -20 1 1 19.79 -19.81 43.08 o -19 1 1 26.33 -7.57 42.95 o -18 1 1 27.97 3.55 44.94 o -17 1 1 1.61 0.78 41.28 o -16 1 1 188.71 227.42 46.63 o -15 1 1 84.81 73.38 37.32 o -14 1 1 27.28 61.88 34.76 o -13 1 1 440.68 459.27 62.51 o -12 1 1 316.57 313.04 39.37 o -11 1 1 1572.00 1582.35 55.45 o -10 1 1 8.63 15.08 21.67 o -9 1 1 868.86 847.61 41.46 o -8 1 1 827.63 747.47 34.52 o -7 1 1 283.19 284.94 23.09 o -6 1 1 190.39 211.59 27.25 o -5 1 1 11.36 20.60 12.44 o -4 1 1 14881.92 14398.19 149.13 o -3 1 1 1354.80 1335.22 22.11 o -2 1 1 7884.14 7736.10 77.00 o -1 1 1 22.71 9.35 11.90 o 0 1 1 715.38 756.22 16.49 o 1 1 1 4797.90 4889.26 194.10 o 2 1 1 40.58 41.37 15.51 o 3 1 1 25315.44 24173.91 289.68 o 4 1 1 970.41 914.59 36.94 o 5 1 1 288.37 264.96 25.07 o 6 1 1 835.51 850.40 75.50 o 7 1 1 444.21 465.03 34.67 o 8 1 1 2359.66 2355.64 72.44 o 9 1 1 157.35 199.77 34.71 o 10 1 1 1634.69 1610.07 67.78 o 11 1 1 536.18 570.51 64.12 o 12 1 1 623.69 732.12 77.81 o 13 1 1 61.16 93.61 35.95 o 14 1 1 15.55 31.89 37.24 o 15 1 1 34.13 38.23 39.53 o 16 1 1 48.83 59.24 44.03 o 17 1 1 360.92 438.36 60.51 o 18 1 1 68.11 81.63 49.71 o 19 1 1 33.00 127.91 76.03 o -20 2 1 0.04 -94.87 40.37 o -19 2 1 312.92 389.58 60.65 o -18 2 1 139.87 178.09 49.97 o -17 2 1 21.16 -16.59 80.74 o -16 2 1 274.82 294.89 48.17 o -15 2 1 21.03 -9.51 33.71 o -14 2 1 591.24 701.14 57.34 o -13 2 1 3.32 34.81 36.66 o -12 2 1 520.19 574.93 41.29 o -11 2 1 120.47 136.41 46.56 o -10 2 1 1986.72 1988.45 58.04 o -9 2 1 217.58 221.34 27.49 o -8 2 1 193.22 260.48 26.00 o -7 2 1 176.06 180.46 31.22 o -6 2 1 102.39 127.86 26.96 o -5 2 1 1718.39 1721.09 40.27 o -4 2 1 1154.63 1151.52 29.97 o -3 2 1 26.90 13.66 11.88 o -2 2 1 1586.28 1677.06 53.23 o -1 2 1 107.42 141.53 12.48 o 0 2 1 23.92 27.80 23.37 o 1 2 1 505.17 535.77 27.93 o 2 2 1 3.93 1.57 16.39 o 3 2 1 755.56 715.79 28.09 o 4 2 1 893.09 841.56 32.69 o 5 2 1 1.14 -2.78 15.93 o 6 2 1 142.86 174.20 41.00 o 7 2 1 1022.62 1055.35 78.38 o 8 2 1 2628.06 2588.68 81.59 o 9 2 1 1546.54 1487.13 72.10 o 10 2 1 1.85 -34.67 36.44 o 11 2 1 2004.92 2178.85 112.80 o 12 2 1 111.01 122.46 38.09 o 13 2 1 69.21 62.35 36.09 o 14 2 1 1.68 -82.83 35.21 o 15 2 1 0.68 45.04 39.63 o 16 2 1 28.05 115.05 50.21 o 17 2 1 53.29 42.73 47.89 o 18 2 1 65.82 84.82 67.10 o 19 2 1 27.97 35.85 54.73 o -19 3 1 7.38 38.89 76.61 o -18 3 1 141.94 192.58 50.33 o -17 3 1 176.13 222.41 71.95 o -16 3 1 20.01 47.54 40.45 o -15 3 1 265.14 320.87 47.28 o -14 3 1 110.37 130.09 35.05 o -13 3 1 1416.31 1377.74 59.48 o -12 3 1 28.49 11.98 26.04 o -11 3 1 1959.76 1917.45 62.01 o -10 3 1 1559.43 1529.73 58.84 o -9 3 1 590.41 601.83 36.20 o -8 3 1 745.45 723.94 38.46 o -7 3 1 70.19 56.88 24.98 o -6 3 1 586.20 536.06 30.05 o -5 3 1 4407.61 4646.00 74.22 o -4 3 1 4423.22 4206.04 67.84 o -3 3 1 4421.57 4620.61 56.40 o -2 3 1 6.75 -16.88 9.28 o -1 3 1 2445.97 2424.13 37.81 o 0 3 1 566.15 550.80 22.89 o 1 3 1 3445.20 3554.02 50.66 o 2 3 1 1012.37 1054.86 34.28 o 3 3 1 638.10 654.45 30.68 o 4 3 1 94.18 118.43 20.64 o 5 3 1 407.12 356.92 28.65 o 6 3 1 996.18 961.38 42.78 o 7 3 1 47.79 31.71 25.04 o 8 3 1 840.07 768.22 42.54 o 9 3 1 0.09 28.69 47.76 o 10 3 1 856.28 831.01 54.66 o 11 3 1 202.18 176.95 37.68 o 12 3 1 1744.82 1593.09 94.98 o 13 3 1 37.68 34.64 44.75 o 14 3 1 6.03 42.98 41.06 o 15 3 1 21.29 12.92 41.02 o 16 3 1 1.55 40.77 41.76 o 17 3 1 190.40 181.13 53.26 o 18 3 1 23.96 66.34 47.55 o -18 4 1 11.00 22.89 40.65 o -17 4 1 137.00 174.46 47.93 o -16 4 1 40.44 84.90 41.47 o -15 4 1 70.23 83.66 35.24 o -14 4 1 70.67 36.04 31.85 o -13 4 1 37.98 5.09 29.35 o -12 4 1 1436.14 1321.61 58.84 o -11 4 1 52.98 29.27 54.34 o -10 4 1 3653.82 3546.15 81.22 o -9 4 1 203.38 191.34 28.34 o -8 4 1 195.95 197.53 26.35 o -7 4 1 508.49 521.79 32.67 o -6 4 1 640.81 623.83 35.92 o -5 4 1 1697.04 1749.75 51.64 o -4 4 1 2354.63 2438.39 44.02 o -3 4 1 1228.33 1224.11 31.70 o -2 4 1 3479.32 3606.28 53.17 o -1 4 1 1455.90 1518.87 34.51 o 0 4 1 1211.78 1244.51 32.62 o 1 4 1 105.78 148.37 17.70 o 2 4 1 1428.88 1449.92 37.28 o 3 4 1 320.46 419.16 29.94 o 4 4 1 113.64 93.86 25.72 o 5 4 1 919.21 889.01 43.82 o 6 4 1 129.63 184.24 32.50 o 7 4 1 1380.64 1431.09 97.57 o 8 4 1 0.04 -2.95 21.33 o 9 4 1 759.62 800.28 71.59 o 10 4 1 56.90 60.87 47.94 o 11 4 1 1027.32 1003.16 62.59 o 12 4 1 806.13 807.50 68.67 o 13 4 1 163.34 187.82 46.55 o 14 4 1 117.12 100.39 43.43 o 15 4 1 105.79 56.29 46.75 o 16 4 1 19.41 -16.15 63.50 o 17 4 1 226.76 209.43 53.66 o 18 4 1 159.99 78.07 73.81 o -17 5 1 24.97 72.04 72.80 o -16 5 1 28.04 -23.63 66.45 o -15 5 1 30.67 29.80 39.80 o -14 5 1 227.16 226.28 36.77 o -13 5 1 393.61 339.36 44.22 o -12 5 1 216.58 235.78 37.28 o -11 5 1 1327.48 1343.72 57.34 o -10 5 1 123.98 76.53 27.37 o -9 5 1 222.95 256.22 31.92 o -8 5 1 579.76 578.72 37.43 o -7 5 1 0.36 5.80 21.56 o -6 5 1 61.16 62.71 16.24 o -5 5 1 7.02 -0.97 13.24 o -4 5 1 789.03 855.62 30.17 o -3 5 1 2463.29 2409.59 55.32 o -2 5 1 259.97 298.66 21.94 o -1 5 1 3842.33 4014.22 63.41 o 0 5 1 421.60 515.99 28.33 o 1 5 1 58.05 79.67 23.60 o 2 5 1 119.11 146.71 20.96 o 3 5 1 3.68 4.36 16.97 o 4 5 1 459.42 423.59 33.49 o 5 5 1 3.54 7.89 21.66 o 6 5 1 694.47 733.25 43.71 o 7 5 1 171.10 183.35 32.03 o 8 5 1 85.73 40.10 26.47 o 9 5 1 3.58 -1.20 24.09 o 10 5 1 524.06 519.38 44.82 o 11 5 1 497.09 607.76 109.19 o 12 5 1 236.98 189.73 45.23 o 13 5 1 16.76 -17.45 38.20 o 14 5 1 87.43 67.33 42.26 o 15 5 1 10.53 -15.29 42.57 o 16 5 1 42.98 100.24 47.23 o 17 5 1 47.06 6.15 45.69 o -16 6 1 11.28 -142.45 78.38 o -15 6 1 34.24 31.48 54.90 o -14 6 1 26.48 -26.54 50.23 o -13 6 1 10.29 -31.83 54.55 o -12 6 1 63.63 85.93 50.76 o -11 6 1 6.54 30.32 26.27 o -10 6 1 555.68 509.24 49.59 o -9 6 1 169.73 134.98 31.37 o -8 6 1 170.20 171.05 31.10 o -7 6 1 4.50 38.99 15.77 o -6 6 1 69.58 96.26 18.25 o -5 6 1 71.11 72.64 26.59 o -4 6 1 563.79 540.23 29.64 o -3 6 1 21.04 20.12 15.81 o -2 6 1 648.04 637.09 30.83 o -1 6 1 603.03 607.90 30.90 o 0 6 1 140.19 188.72 22.27 o 1 6 1 1.06 11.82 17.95 o 2 6 1 0.05 -0.08 17.24 o 3 6 1 369.90 345.56 27.89 o 4 6 1 480.17 435.43 29.84 o 5 6 1 83.25 113.94 22.20 o 6 6 1 197.63 189.53 33.65 o 7 6 1 0.00 -26.61 27.62 o 8 6 1 11.72 -21.53 36.76 o 9 6 1 52.59 99.95 33.26 o 10 6 1 11.10 -10.86 30.65 o 11 6 1 233.68 237.31 47.14 o 12 6 1 7.01 -3.64 39.29 o 13 6 1 55.00 65.21 44.15 o 14 6 1 28.77 101.23 44.96 o 15 6 1 0.46 -35.38 41.17 o -14 7 1 39.74 3.58 50.30 o -13 7 1 117.72 143.57 61.20 o -12 7 1 57.58 106.26 54.71 o -11 7 1 14.35 -31.74 45.30 o -10 7 1 2.05 -71.48 41.11 o -9 7 1 11.02 11.34 40.93 o -8 7 1 209.16 304.49 36.85 o -7 7 1 0.16 3.45 29.13 o -6 7 1 143.87 144.05 33.35 o -5 7 1 12.36 -35.02 26.05 o -4 7 1 140.09 152.08 28.29 o -3 7 1 40.36 56.86 19.66 o -2 7 1 542.69 565.93 33.15 o -1 7 1 60.25 71.30 22.66 o 0 7 1 0.65 -18.46 18.70 o 1 7 1 228.89 243.95 27.38 o 2 7 1 1.71 10.62 20.93 o 3 7 1 517.93 562.46 35.00 o 4 7 1 563.43 609.34 35.88 o 5 7 1 292.03 264.40 29.01 o 6 7 1 197.73 214.38 27.71 o 7 7 1 382.79 382.39 36.57 o 8 7 1 1.03 12.26 18.34 o 9 7 1 56.39 46.18 36.90 o 10 7 1 11.73 -14.62 31.46 o 11 7 1 120.56 18.92 48.95 o 12 7 1 74.53 67.33 42.79 o 13 7 1 0.13 36.50 40.57 o 14 7 1 80.36 121.12 71.74 o -12 8 1 15.91 -40.31 48.26 o -11 8 1 31.28 24.77 106.53 o -10 8 1 99.36 67.61 52.48 o -9 8 1 87.70 81.56 48.77 o -8 8 1 25.22 18.15 46.04 o -7 8 1 53.72 50.75 45.67 o -6 8 1 63.69 54.20 43.78 o -5 8 1 428.80 395.05 45.44 o -4 8 1 606.85 570.90 47.35 o -3 8 1 243.98 275.68 40.49 o -2 8 1 77.55 78.25 32.29 o -1 8 1 6.83 22.28 20.20 o 0 8 1 108.13 163.25 38.69 o 1 8 1 110.57 85.07 27.11 o 2 8 1 294.07 315.19 32.71 o 3 8 1 0.37 -10.18 22.31 o 4 8 1 328.18 270.48 29.07 o 5 8 1 23.07 29.74 33.34 o 6 8 1 160.89 97.42 43.09 o 7 8 1 4.23 8.64 36.63 o 8 8 1 63.01 38.40 38.63 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