#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017030.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_2017030_Fobs loop_ _publ_author_name 'Guo, Lilu' 'Thompson, Charles M.' 'Twamley, Brendan' _publ_section_title ; Diastereomers (R~C~,S~P~)- and (R~C~,R~P~)-S-methyl P-(3-azidopropyl)-N-[(1R)-1-phenylethyl]phosphonamidothioate ; _journal_coeditor_code EM3024 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o179 _journal_page_last o182 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.4509 _cell_length_b 12.0987 _cell_length_c 22.2882 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file em3024IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt1259 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 144.47 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 136.13 167.72 13.20 o 4 0 0 4541.85 4746.11 68.90 o 6 0 0 7.11 -20.75 20.75 o 1 1 0 1019.77 1060.89 12.42 o 2 1 0 99.19 85.84 7.55 o 3 1 0 213.90 233.68 12.56 o 4 1 0 3791.98 3948.02 44.61 o 5 1 0 418.23 423.36 20.63 o 6 1 0 66.86 56.10 17.15 o 7 1 0 5.03 -50.00 50.00 o 0 2 0 9052.74 9901.50 97.85 o 1 2 0 2211.88 2242.94 20.83 o 2 2 0 1732.54 1926.41 22.34 o 3 2 0 2957.30 3213.89 34.52 o 4 2 0 172.02 167.33 14.58 o 5 2 0 51.88 69.95 12.57 o 6 2 0 24.59 4.60 14.19 o 7 2 0 514.31 469.54 42.32 o 1 3 0 2.17 3.16 7.28 o 2 3 0 1985.50 2193.37 22.93 o 3 3 0 0.08 1.99 6.56 o 4 3 0 514.63 494.96 18.98 o 5 3 0 52.84 51.67 12.31 o 6 3 0 669.53 645.45 37.90 o 0 4 0 5479.33 5987.51 49.97 o 1 4 0 3841.55 4420.16 41.68 o 2 4 0 408.88 404.47 14.69 o 3 4 0 29.77 33.48 7.67 o 4 4 0 10.13 22.74 10.33 o 5 4 0 435.77 415.21 24.32 o 6 4 0 45.46 53.53 20.22 o 1 5 0 212.82 248.63 12.05 o 2 5 0 165.97 166.59 14.39 o 3 5 0 0.02 3.08 8.38 o 4 5 0 101.59 81.92 14.96 o 5 5 0 0.78 0.23 11.60 o 6 5 0 6.73 9.52 17.40 o 0 6 0 745.83 699.46 34.05 o 1 6 0 9.06 -2.45 6.57 o 2 6 0 54.59 47.01 11.65 o 3 6 0 953.21 922.56 30.43 o 4 6 0 147.12 120.91 17.99 o 5 6 0 91.95 87.42 19.00 o 6 6 0 5.37 34.53 18.91 o 1 7 0 803.97 695.97 20.11 o 2 7 0 187.55 160.32 16.98 o 3 7 0 10.50 -1.16 12.36 o 4 7 0 8.30 -11.39 11.39 o 5 7 0 618.84 636.44 61.38 o 6 7 0 22.52 18.96 37.99 o 0 8 0 1121.84 1049.57 31.62 o 1 8 0 89.23 71.43 11.59 o 2 8 0 398.23 329.91 22.74 o 3 8 0 621.74 558.32 28.22 o 4 8 0 780.55 752.77 40.89 o 5 8 0 12.70 15.38 19.98 o 6 8 0 872.08 879.24 107.77 o 1 9 0 1.88 -9.62 13.74 o 2 9 0 2470.49 2348.54 47.96 o 3 9 0 625.09 506.76 30.16 o 4 9 0 492.74 497.33 37.76 o 5 9 0 16.18 9.31 18.78 o 0 10 0 361.36 305.64 32.90 o 1 10 0 581.74 513.22 30.01 o 2 10 0 299.32 287.30 25.74 o 3 10 0 285.28 301.89 31.47 o 4 10 0 322.68 307.27 26.28 o 5 10 0 78.35 97.79 20.83 o 1 11 0 335.90 305.85 27.55 o 2 11 0 276.69 287.28 24.39 o 3 11 0 188.86 146.45 20.81 o 4 11 0 22.15 12.51 22.11 o 5 11 0 793.14 789.45 53.07 o 0 12 0 165.39 191.81 40.19 o 1 12 0 0.28 27.72 17.75 o 2 12 0 0.01 35.00 15.69 o 3 12 0 31.17 10.89 21.85 o 4 12 0 139.13 168.05 22.50 o 1 13 0 148.80 160.57 39.30 o 2 13 0 136.76 136.93 24.47 o 3 13 0 2.29 -1.58 24.07 o 0 14 0 159.48 192.79 60.03 o 1 14 0 1.85 -12.30 26.80 o 2 14 0 49.22 85.24 23.05 o 3 14 0 32.54 33.36 28.16 o 1 15 0 116.23 130.59 29.35 o 2 15 0 42.46 43.77 27.69 o 1 0 1 9745.26 11010.54 38.94 o 2 0 1 1589.91 1602.60 20.52 o 3 0 1 940.24 895.92 19.81 o 4 0 1 36.59 18.79 10.34 o 5 0 1 24.40 22.11 9.83 o 6 0 1 187.64 161.58 24.06 o 7 0 1 187.62 173.10 28.12 o -7 1 1 195.73 194.12 32.84 o -6 1 1 232.26 206.40 22.22 o -5 1 1 469.69 475.02 21.88 o -4 1 1 525.65 531.68 18.98 o -3 1 1 1806.80 1828.00 27.34 o -2 1 1 1416.63 1443.29 20.74 o -1 1 1 39.81 40.85 5.16 o 0 1 1 3690.69 4010.49 18.78 o 1 1 1 42.48 40.82 4.82 o 2 1 1 1405.89 1404.97 18.36 o 3 1 1 1801.88 1883.07 26.89 o 4 1 1 521.92 506.81 21.08 o 5 1 1 480.91 479.95 19.69 o 6 1 1 221.31 224.92 26.13 o 7 1 1 189.28 209.24 59.79 o -7 2 1 41.23 -2.10 22.54 o -6 2 1 820.16 765.01 35.13 o -5 2 1 79.47 93.28 14.51 o -4 2 1 1819.55 1886.62 30.34 o -3 2 1 2367.64 2599.85 37.33 o -2 2 1 2093.38 2276.36 25.51 o -1 2 1 7121.85 7669.69 49.75 o 0 2 1 299.38 304.17 7.34 o 1 2 1 7061.17 7600.29 47.20 o 2 2 1 2097.22 2302.49 22.71 o 3 2 1 2367.21 2629.22 33.72 o 4 2 1 1788.16 1788.04 33.70 o 5 2 1 70.31 49.42 12.58 o 6 2 1 826.09 811.93 40.50 o 7 2 1 40.63 41.36 25.52 o -6 3 1 30.94 -5.38 15.31 o -5 3 1 402.81 374.76 32.79 o -4 3 1 19.66 8.88 8.56 o -3 3 1 265.63 293.36 13.53 o -2 3 1 1361.70 1523.14 19.20 o -1 3 1 970.11 974.78 19.82 o 0 3 1 412.68 378.39 10.96 o 1 3 1 951.07 989.11 14.19 o 2 3 1 1373.45 1520.04 20.17 o 3 3 1 252.78 252.53 15.28 o 4 3 1 17.91 25.51 9.97 o 5 3 1 405.45 401.29 21.83 o 6 3 1 31.07 2.29 16.32 o -6 4 1 225.62 227.01 28.41 o -5 4 1 187.91 172.05 22.20 o -4 4 1 250.46 197.31 15.09 o -3 4 1 431.63 461.84 18.45 o -2 4 1 3882.45 4460.73 37.63 o -1 4 1 2715.25 2851.38 33.55 o 0 4 1 450.89 462.76 13.67 o 1 4 1 2710.08 2862.72 28.04 o 2 4 1 3887.92 4525.26 40.19 o 3 4 1 441.70 441.41 16.28 o 4 4 1 256.79 195.75 17.48 o 5 4 1 187.76 197.37 19.61 o 6 4 1 228.23 201.10 26.62 o -6 5 1 169.67 172.03 25.99 o -5 5 1 436.07 440.65 29.04 o -4 5 1 212.65 197.72 19.98 o -3 5 1 604.71 603.48 29.83 o -2 5 1 467.84 487.33 20.60 o -1 5 1 208.46 242.07 11.24 o 0 5 1 360.56 308.67 12.92 o 1 5 1 213.67 227.84 12.32 o 2 5 1 478.30 478.62 20.53 o 3 5 1 600.72 595.18 21.05 o 4 5 1 210.10 216.20 21.34 o 5 5 1 444.78 424.06 25.60 o 6 5 1 169.92 122.24 23.75 o -6 6 1 547.48 655.51 39.97 o -5 6 1 52.10 38.12 15.62 o -4 6 1 129.83 124.49 15.26 o -3 6 1 129.64 123.58 16.17 o -2 6 1 358.97 380.50 20.36 o -1 6 1 843.39 740.30 18.29 o 0 6 1 130.65 119.04 9.14 o 1 6 1 863.22 810.10 19.70 o 2 6 1 356.07 352.22 20.46 o 3 6 1 129.40 76.59 16.84 o 4 6 1 128.69 104.49 19.09 o 5 6 1 52.61 49.77 15.26 o 6 6 1 538.31 609.49 39.47 o -6 7 1 413.86 400.62 36.40 o -5 7 1 1.06 -4.51 12.93 o -4 7 1 281.43 303.77 20.52 o -3 7 1 877.90 779.46 33.95 o -2 7 1 1435.77 1381.18 34.13 o -1 7 1 157.28 153.81 12.16 o 0 7 1 2.62 1.71 7.08 o 1 7 1 166.60 157.19 14.38 o 2 7 1 1451.44 1367.48 34.17 o 3 7 1 868.72 791.17 33.71 o 4 7 1 286.04 246.44 23.72 o 5 7 1 1.05 16.98 13.85 o 6 7 1 419.68 428.97 48.53 o -6 8 1 91.31 50.24 26.08 o -5 8 1 186.15 176.65 22.57 o -4 8 1 474.67 505.55 25.56 o -3 8 1 1384.27 1417.51 35.85 o -2 8 1 1147.61 1139.26 33.77 o -1 8 1 1644.66 1565.03 29.56 o 0 8 1 1372.17 1388.19 25.26 o 1 8 1 1650.88 1679.24 34.20 o 2 8 1 1159.45 1107.09 37.46 o 3 8 1 1395.91 1369.60 43.25 o 4 8 1 472.28 453.27 30.16 o 5 8 1 192.31 203.07 22.42 o 6 8 1 94.00 105.05 25.79 o -5 9 1 358.81 432.17 29.80 o -4 9 1 334.07 327.85 24.28 o -3 9 1 20.87 1.60 11.58 o -2 9 1 165.35 131.93 16.43 o -1 9 1 842.55 782.43 26.36 o 0 9 1 448.29 443.90 20.04 o 1 9 1 839.02 794.27 34.49 o 2 9 1 165.13 149.63 21.45 o 3 9 1 23.53 18.08 15.58 o 4 9 1 332.47 314.82 31.30 o 5 9 1 353.42 379.50 34.31 o -5 10 1 286.29 254.36 27.76 o -4 10 1 451.39 462.32 29.49 o -3 10 1 320.44 355.22 23.64 o -2 10 1 290.10 294.54 20.60 o -1 10 1 385.92 332.77 21.70 o 0 10 1 960.55 915.49 31.80 o 1 10 1 377.45 359.78 29.83 o 2 10 1 291.72 237.57 24.98 o 3 10 1 326.91 327.06 28.86 o 4 10 1 439.20 451.13 35.04 o 5 10 1 281.48 272.15 29.06 o -5 11 1 40.93 29.87 22.94 o -4 11 1 219.11 214.10 27.99 o -3 11 1 472.09 448.52 28.18 o -2 11 1 360.85 386.88 26.19 o -1 11 1 337.05 335.23 27.99 o 0 11 1 218.27 240.26 21.18 o 1 11 1 334.63 344.05 40.28 o 2 11 1 374.02 363.48 29.54 o 3 11 1 483.13 439.65 29.79 o 4 11 1 218.15 203.11 23.93 o 5 11 1 40.01 -0.63 20.18 o -4 12 1 44.46 1.32 17.50 o -3 12 1 228.88 272.18 44.47 o -2 12 1 19.52 37.72 16.09 o -1 12 1 76.14 74.73 24.53 o 0 12 1 40.57 27.16 18.69 o 1 12 1 70.12 67.26 23.85 o 2 12 1 19.84 27.05 16.60 o 3 12 1 219.96 214.26 24.23 o 4 12 1 43.68 -6.02 18.11 o -3 13 1 108.76 125.06 30.93 o -2 13 1 13.66 6.40 18.39 o -1 13 1 335.62 318.17 35.03 o 0 13 1 66.05 102.33 24.13 o 1 13 1 338.06 326.92 40.11 o 2 13 1 13.30 3.18 17.22 o 3 13 1 111.30 131.52 21.22 o -3 14 1 52.62 88.04 24.62 o -2 14 1 32.16 79.95 22.24 o -1 14 1 129.88 106.64 27.04 o 0 14 1 4.57 60.59 24.36 o 1 14 1 128.83 150.47 28.90 o 2 14 1 32.02 41.57 23.53 o 3 14 1 53.87 117.25 26.42 o -2 15 1 180.28 168.02 32.87 o -1 15 1 145.33 149.59 30.55 o 0 15 1 193.82 203.70 39.74 o 1 15 1 145.41 155.49 32.08 o 2 15 1 180.24 234.23 35.72 o 0 0 2 2.53 1.15 1.37 o 1 0 2 5218.46 5792.94 30.74 o 2 0 2 480.50 510.01 13.29 o 3 0 2 342.51 319.20 15.13 o 4 0 2 7.46 4.31 8.93 o 5 0 2 3677.19 3861.89 53.33 o 6 0 2 66.23 80.83 16.49 o 7 0 2 0.08 -15.67 23.57 o -7 1 2 130.76 140.41 38.65 o -6 1 2 220.65 282.16 24.65 o -5 1 2 120.35 124.75 15.12 o -4 1 2 1757.37 1797.65 31.18 o -3 1 2 1173.58 1174.11 22.08 o -2 1 2 2603.12 2791.97 25.88 o -1 1 2 6093.12 6523.29 30.33 o 0 1 2 1977.44 2018.22 13.44 o 1 1 2 6049.61 6514.73 30.85 o 2 1 2 2577.46 2754.73 26.77 o 3 1 2 1187.40 1181.89 22.61 o 4 1 2 1750.15 1766.81 33.62 o 5 1 2 115.63 109.26 13.72 o 6 1 2 227.05 259.70 24.93 o 7 1 2 130.14 126.91 50.47 o -7 2 2 358.09 422.85 86.20 o -6 2 2 18.24 17.66 13.39 o -5 2 2 514.05 475.28 27.44 o -4 2 2 310.41 320.12 17.37 o -3 2 2 743.93 784.69 19.45 o -2 2 2 6023.92 6793.39 53.72 o -1 2 2 7468.57 8160.40 41.62 o 0 2 2 2504.94 2609.78 20.11 o 1 2 2 7439.06 8139.07 49.48 o 2 2 2 6079.97 6778.04 43.61 o 3 2 2 733.27 769.37 20.25 o 4 2 2 322.37 330.21 18.68 o 5 2 2 507.86 453.84 26.47 o 6 2 2 19.09 24.92 15.48 o 7 2 2 365.10 377.93 72.08 o -6 3 2 436.04 421.95 36.10 o -5 3 2 238.86 243.24 18.08 o -4 3 2 157.08 146.94 12.52 o -3 3 2 495.70 516.44 16.89 o -2 3 2 1126.54 1198.61 21.89 o -1 3 2 5388.58 5767.60 39.13 o 0 3 2 30.12 13.86 5.95 o 1 3 2 5366.47 5842.20 36.41 o 2 3 2 1098.89 1196.26 15.83 o 3 3 2 490.04 502.13 16.30 o 4 3 2 151.13 148.26 14.42 o 5 3 2 237.62 239.11 20.30 o 6 3 2 444.73 451.69 35.13 o -6 4 2 111.33 131.18 23.15 o -5 4 2 112.22 109.23 19.46 o -4 4 2 36.67 35.28 10.19 o -3 4 2 495.13 440.37 17.18 o -2 4 2 275.02 311.37 12.32 o -1 4 2 2216.32 2238.59 27.57 o 0 4 2 14.10 15.62 5.86 o 1 4 2 2225.51 2266.77 24.50 o 2 4 2 277.33 323.56 12.77 o 3 4 2 483.26 452.18 14.98 o 4 4 2 37.73 42.99 12.74 o 5 4 2 115.62 121.53 17.18 o 6 4 2 112.92 115.68 23.30 o -6 5 2 38.04 61.81 20.16 o -5 5 2 357.60 375.76 24.44 o -4 5 2 11.90 8.14 11.05 o -3 5 2 402.50 370.67 16.73 o -2 5 2 1482.65 1605.44 28.98 o -1 5 2 601.33 593.02 17.78 o 0 5 2 3.63 6.26 5.77 o 1 5 2 621.62 643.77 12.98 o 2 5 2 1466.76 1574.18 27.79 o 3 5 2 404.44 382.26 15.96 o 4 5 2 12.03 13.12 12.78 o 5 5 2 363.92 345.82 26.94 o 6 5 2 41.14 47.72 19.11 o -6 6 2 191.21 249.89 29.63 o -5 6 2 59.01 72.59 15.33 o -4 6 2 197.36 191.87 17.55 o -3 6 2 518.26 497.68 23.03 o -2 6 2 2274.82 2354.27 36.61 o -1 6 2 147.28 120.91 11.86 o 0 6 2 2.06 7.97 6.41 o 1 6 2 141.14 127.41 10.94 o 2 6 2 2293.74 2322.63 45.41 o 3 6 2 522.30 481.66 27.67 o 4 6 2 208.55 188.80 21.67 o 5 6 2 62.16 27.53 14.57 o 6 6 2 193.38 215.52 35.73 o -6 7 2 451.89 477.99 37.67 o -5 7 2 62.39 69.65 16.54 o -4 7 2 315.53 261.60 19.87 o -3 7 2 616.52 557.38 25.11 o -2 7 2 247.69 234.55 17.47 o -1 7 2 315.92 288.85 17.02 o 0 7 2 1003.03 943.69 23.13 o 1 7 2 307.80 310.09 12.88 o 2 7 2 248.78 247.17 21.89 o 3 7 2 616.44 589.38 30.22 o 4 7 2 320.07 281.27 23.97 o 5 7 2 62.49 56.67 18.14 o 6 7 2 458.67 481.44 39.05 o -6 8 2 191.86 245.84 31.38 o -5 8 2 637.30 684.60 34.49 o -4 8 2 164.61 172.02 17.77 o -3 8 2 85.31 85.00 15.00 o -2 8 2 852.41 866.12 27.89 o -1 8 2 821.05 775.16 24.85 o 0 8 2 303.30 286.17 15.11 o 1 8 2 813.35 790.64 18.53 o 2 8 2 855.08 795.95 33.59 o 3 8 2 89.99 75.03 18.32 o 4 8 2 170.12 132.18 21.97 o 5 8 2 632.47 667.27 35.70 o 6 8 2 199.09 243.93 35.23 o -5 9 2 0.13 19.60 16.35 o -4 9 2 11.53 22.50 13.13 o -3 9 2 1548.18 1515.84 37.72 o -2 9 2 2.07 -7.35 11.67 o -1 9 2 672.17 653.16 24.64 o 0 9 2 0.62 -9.55 9.55 o 1 9 2 662.53 637.26 27.34 o 2 9 2 2.70 -4.46 15.76 o 3 9 2 1569.19 1503.97 54.31 o 4 9 2 11.26 -2.77 15.61 o 5 9 2 0.11 -1.89 15.48 o -5 10 2 433.77 462.39 40.55 o -4 10 2 548.45 463.47 27.19 o -3 10 2 33.53 49.07 13.53 o -2 10 2 359.13 320.08 21.21 o -1 10 2 1236.75 1253.66 36.54 o 0 10 2 199.78 181.35 17.11 o 1 10 2 1223.33 1234.63 42.67 o 2 10 2 340.87 356.17 28.02 o 3 10 2 30.68 32.03 16.83 o 4 10 2 537.65 554.66 34.36 o 5 10 2 427.30 477.88 34.42 o -5 11 2 1.06 -4.65 20.43 o -4 11 2 153.53 114.29 20.01 o -3 11 2 18.39 35.11 13.92 o -2 11 2 1127.02 1134.51 36.82 o -1 11 2 198.13 208.10 20.31 o 0 11 2 965.01 992.93 35.73 o 1 11 2 201.76 161.37 27.17 o 2 11 2 1137.82 1090.91 43.01 o 3 11 2 17.92 15.68 17.25 o 4 11 2 162.33 168.87 21.16 o 5 11 2 0.67 -4.55 21.51 o -4 12 2 225.21 250.13 27.18 o -3 12 2 197.49 189.00 23.49 o -2 12 2 162.09 156.43 20.46 o -1 12 2 167.45 164.37 20.39 o 0 12 2 48.11 80.93 35.70 o 1 12 2 163.48 145.89 27.51 o 2 12 2 163.78 190.15 25.36 o 3 12 2 198.78 184.22 26.86 o 4 12 2 224.10 183.31 24.04 o -3 13 2 117.56 93.95 35.25 o -2 13 2 109.44 105.26 22.52 o -1 13 2 439.50 530.28 41.42 o 0 13 2 44.51 42.39 22.31 o 1 13 2 432.49 483.77 40.60 o 2 13 2 111.09 102.24 29.91 o 3 13 2 116.87 128.57 22.54 o -3 14 2 196.92 260.51 31.86 o -2 14 2 32.10 39.23 19.03 o -1 14 2 161.16 136.36 28.62 o 0 14 2 37.28 51.24 21.15 o 1 14 2 160.69 190.72 30.17 o 2 14 2 31.16 -19.11 19.11 o 3 14 2 203.37 219.51 36.09 o -2 15 2 191.57 247.88 36.54 o -1 15 2 63.98 102.02 41.03 o 0 15 2 52.01 26.29 37.05 o 1 15 2 62.62 33.48 29.03 o 2 15 2 194.82 313.15 46.49 o 1 0 3 11.46 4.52 5.18 o 2 0 3 585.65 672.12 14.63 o 3 0 3 1440.52 1514.61 24.62 o 4 0 3 5777.86 6091.06 54.85 o 5 0 3 1093.82 1053.78 29.99 o 6 0 3 906.62 875.20 36.68 o 7 0 3 179.96 216.36 30.12 o -7 1 3 273.55 333.14 39.08 o -6 1 3 37.82 44.45 15.09 o -5 1 3 439.55 452.46 22.95 o -4 1 3 224.12 198.49 14.17 o -3 1 3 242.42 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