#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018385.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_2018385_Fobs loop_ _publ_author_name 'Pourayoubi, Mehrdad' 'Ne\XP(O)(NHCH~2~C~6~H~4~-2-Cl)~2~ phosphoramidates [X = C~6~H~5~O-- and CF~3~C(O)NH--]: a database analysis of compounds having a P(O)(NHR) group ; _journal_coeditor_code SF3159 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o51 _journal_page_last o56 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.714 _cell_angle_beta 94.636 _cell_angle_gamma 96.099 _cell_length_a 4.8860 _cell_length_b 12.1918 _cell_length_c 15.8380 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file sf3159IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title '(II) in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.64 _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' 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 3115.76 3163.31 33.67 o 2 0 0 936.76 932.20 36.51 o 3 0 0 469.71 453.31 26.75 o 4 0 0 526.25 536.72 22.76 o 5 0 0 203.16 221.26 25.87 o -5 1 0 20.27 14.58 20.39 o -4 1 0 907.96 860.20 32.19 o -3 1 0 686.12 645.55 18.43 o -2 1 0 24.54 27.27 8.30 o 1 1 0 266.02 255.53 16.55 o 2 1 0 10.43 17.01 9.49 o 3 1 0 201.00 181.01 14.99 o 4 1 0 65.37 63.71 16.32 o 5 1 0 166.94 170.83 37.74 o -5 2 0 0.34 0.00 21.08 o -4 2 0 1045.25 1019.91 39.03 o -3 2 0 687.44 682.76 18.22 o -2 2 0 299.60 298.00 13.95 o -1 2 0 235.95 228.28 9.52 o 0 2 0 1433.25 1265.98 44.31 o 1 2 0 6.11 11.74 8.45 o 2 2 0 884.02 995.46 17.34 o 3 2 0 465.78 431.92 23.13 o 4 2 0 548.77 550.81 23.58 o 5 2 0 261.15 282.35 41.92 o -5 3 0 140.20 127.39 26.91 o -4 3 0 1424.75 1440.41 38.27 o -3 3 0 431.62 439.62 21.68 o -2 3 0 765.04 795.35 16.91 o -1 3 0 526.23 492.01 12.44 o 0 3 0 5254.23 4951.42 89.45 o 1 3 0 4739.87 4334.23 115.60 o 2 3 0 184.30 173.73 10.38 o 3 3 0 277.60 269.00 22.01 o 4 3 0 498.69 522.44 31.54 o 5 3 0 5.94 7.00 31.91 o -5 4 0 16.66 13.87 25.81 o -4 4 0 519.22 491.31 21.40 o -3 4 0 701.21 690.59 20.63 o -2 4 0 442.66 449.85 14.85 o -1 4 0 1091.42 996.78 35.57 o 0 4 0 954.09 927.42 15.43 o 1 4 0 1864.38 1858.31 45.61 o 2 4 0 853.23 867.16 15.42 o 3 4 0 453.52 440.71 28.73 o 4 4 0 554.22 588.39 31.81 o 5 4 0 1.10 6.63 34.08 o -5 5 0 0.40 13.38 25.90 o -4 5 0 5.78 0.29 13.43 o -3 5 0 73.51 61.65 12.55 o -2 5 0 1483.04 1481.46 31.42 o -1 5 0 2.42 2.92 7.85 o 0 5 0 1010.33 1051.74 17.79 o 1 5 0 345.33 324.54 13.90 o 2 5 0 280.10 251.89 15.63 o 3 5 0 798.73 811.80 34.31 o 4 5 0 59.36 81.43 24.78 o 5 5 0 17.54 26.32 33.10 o -5 6 0 1.12 0.00 25.93 o -4 6 0 31.07 37.15 16.12 o -3 6 0 415.32 402.96 17.39 o -2 6 0 120.54 129.37 11.76 o -1 6 0 400.94 421.04 12.48 o 0 6 0 667.96 632.10 16.38 o 1 6 0 994.50 871.70 20.62 o 2 6 0 86.41 82.72 15.46 o 3 6 0 1882.89 1974.17 73.83 o 4 6 0 176.64 200.90 39.04 o -5 7 0 17.67 18.01 27.15 o -4 7 0 348.18 320.42 39.61 o -3 7 0 664.93 627.98 20.22 o -2 7 0 126.51 108.75 14.80 o -1 7 0 318.72 315.41 17.94 o 0 7 0 2175.85 2309.79 53.14 o 1 7 0 1273.38 1293.07 37.72 o 2 7 0 33.84 33.01 15.30 o 3 7 0 15.79 22.11 21.53 o 4 7 0 162.66 196.76 39.00 o -5 8 0 13.21 0.00 39.23 o -4 8 0 64.61 66.92 22.40 o -3 8 0 64.72 57.71 15.90 o -2 8 0 37.37 42.94 18.21 o -1 8 0 679.53 623.55 24.62 o 0 8 0 39.73 39.56 23.55 o 1 8 0 37.93 33.53 15.10 o 2 8 0 119.29 110.43 23.52 o 3 8 0 177.80 183.76 38.02 o 4 8 0 18.74 1.17 36.44 o -4 9 0 44.33 43.43 22.27 o -3 9 0 34.19 46.19 20.23 o -2 9 0 54.07 58.65 19.36 o -1 9 0 474.04 476.34 36.46 o 0 9 0 0.90 3.77 27.19 o 1 9 0 214.44 233.33 23.26 o 2 9 0 23.63 20.93 29.03 o 3 9 0 358.85 381.19 43.31 o -4 10 0 152.35 114.43 30.84 o -3 10 0 735.40 833.91 61.91 o -2 10 0 462.13 493.89 40.30 o -1 10 0 5.46 7.08 28.36 o 0 10 0 194.41 210.25 24.95 o 1 10 0 710.48 657.61 44.79 o 2 10 0 10.55 17.61 29.18 o 3 10 0 39.14 49.18 32.61 o -4 11 0 64.33 58.00 35.77 o -3 11 0 56.47 63.67 33.32 o -2 11 0 3.79 2.88 26.82 o -1 11 0 0.44 0.50 30.66 o 0 11 0 0.01 0.00 20.47 o 1 11 0 5.87 27.48 21.30 o 2 11 0 8.32 14.36 31.72 o 3 11 0 0.11 0.00 35.83 o -3 12 0 142.60 138.78 37.24 o -2 12 0 248.64 291.48 40.56 o -1 12 0 5.25 0.00 30.89 o 0 12 0 271.88 250.71 27.20 o 1 12 0 5.23 1.52 22.88 o 2 12 0 11.06 16.70 33.15 o -2 13 0 58.85 42.48 35.59 o -1 13 0 15.74 10.94 34.69 o 0 13 0 11.82 11.94 23.81 o 1 13 0 277.39 315.16 44.41 o -1 14 0 5.26 0.00 39.32 o 0 -14 1 26.48 39.89 25.22 o 1 -14 1 211.66 268.10 43.31 o -1 -13 1 46.03 80.27 34.60 o 0 -13 1 2.72 3.78 22.71 o 1 -13 1 19.62 8.47 32.91 o 2 -13 1 36.22 40.01 33.99 o 3 -13 1 33.70 17.63 36.50 o -2 -12 1 6.92 1.54 33.34 o -1 -12 1 172.61 175.44 37.13 o 0 -12 1 138.54 135.66 24.44 o 1 -12 1 54.73 39.08 31.78 o 2 -12 1 170.07 111.53 34.73 o 3 -12 1 14.94 2.84 32.39 o -3 -11 1 291.06 389.05 47.94 o -2 -11 1 31.69 17.96 33.45 o -1 -11 1 499.74 537.94 30.02 o 0 -11 1 123.16 134.90 22.81 o 1 -11 1 50.79 53.73 29.49 o 2 -11 1 324.95 384.55 39.04 o 3 -11 1 289.78 291.69 38.84 o 4 -11 1 166.79 194.42 38.61 o -3 -10 1 48.29 53.40 35.98 o -2 -10 1 150.83 138.11 36.11 o -1 -10 1 12.64 32.83 20.02 o 0 -10 1 69.61 61.25 20.62 o 1 -10 1 396.17 410.13 37.09 o 2 -10 1 0.31 13.50 27.62 o 3 -10 1 1.58 3.66 29.46 o 4 -10 1 117.12 101.24 33.19 o -4 -9 1 24.47 26.65 35.29 o -3 -9 1 2.62 5.87 32.41 o -2 -9 1 519.60 491.31 42.01 o -1 -9 1 75.69 66.98 19.57 o 0 -9 1 308.71 320.96 32.78 o 1 -9 1 1.77 4.09 25.54 o 2 -9 1 63.82 37.67 27.80 o 3 -9 1 314.41 280.80 32.05 o 4 -9 1 75.96 64.25 23.50 o -4 -8 1 5.51 2.77 34.92 o -3 -8 1 27.69 23.55 31.50 o -2 -8 1 513.78 504.14 40.49 o -1 -8 1 823.55 778.72 27.65 o 0 -8 1 325.24 297.28 29.25 o 1 -8 1 91.24 55.45 15.78 o 2 -8 1 2.27 12.20 24.52 o 3 -8 1 133.78 133.01 22.38 o 4 -8 1 178.93 178.50 40.44 o 5 -8 1 29.52 43.03 42.35 o -4 -7 1 0.92 4.44 31.72 o -3 -7 1 352.90 363.36 40.38 o -2 -7 1 0.72 0.00 27.54 o -1 -7 1 48.10 31.34 14.63 o 0 -7 1 147.85 151.77 11.38 o 1 -7 1 240.87 185.97 23.46 o 2 -7 1 912.86 859.34 26.38 o 3 -7 1 124.54 106.05 17.45 o 4 -7 1 35.29 21.82 17.91 o 5 -7 1 171.60 239.41 34.33 o -4 -6 1 9.83 34.99 33.60 o -3 -6 1 0.01 12.39 30.89 o -2 -6 1 1424.53 1471.36 38.50 o -1 -6 1 1311.65 1249.77 27.06 o 0 -6 1 3126.90 3180.52 53.84 o 1 -6 1 265.58 248.67 35.29 o 2 -6 1 480.55 468.64 14.68 o 3 -6 1 217.66 196.73 14.54 o 4 -6 1 30.23 7.51 17.33 o 5 -6 1 5.23 17.40 27.53 o -5 -5 1 57.93 84.15 36.20 o -4 -5 1 284.81 274.88 38.06 o -3 -5 1 62.93 46.17 30.46 o -2 -5 1 125.31 132.18 13.52 o -1 -5 1 999.17 940.41 12.52 o 0 -5 1 1549.55 1568.69 34.02 o 1 -5 1 109.09 115.02 9.60 o 2 -5 1 893.50 897.01 17.57 o 3 -5 1 493.68 467.87 17.31 o 4 -5 1 36.78 26.10 16.68 o 5 -5 1 86.80 84.36 27.68 o -5 -4 1 14.38 14.49 32.84 o -4 -4 1 124.75 142.49 33.17 o -3 -4 1 1276.13 1312.03 61.02 o -2 -4 1 178.11 164.75 13.17 o -1 -4 1 732.61 668.50 15.21 o 0 -4 1 9.75 4.84 8.63 o 1 -4 1 1782.56 1753.72 37.96 o 2 -4 1 851.10 804.17 21.56 o 3 -4 1 15.89 19.90 13.46 o 4 -4 1 660.69 661.04 41.51 o 5 -4 1 21.45 49.81 27.72 o -5 -3 1 150.25 165.06 38.56 o -4 -3 1 674.72 715.13 44.02 o -3 -3 1 13.84 18.83 13.83 o -2 -3 1 418.13 453.01 17.61 o -1 -3 1 2.49 2.72 8.38 o 0 -3 1 30.47 22.71 7.01 o 1 -3 1 152.97 137.97 8.77 o 2 -3 1 499.61 456.18 18.43 o 3 -3 1 82.25 77.14 15.83 o 4 -3 1 233.35 236.99 20.19 o 5 -3 1 2.93 15.14 26.49 o -5 -2 1 35.31 38.78 33.41 o -4 -2 1 53.20 66.39 20.09 o -3 -2 1 287.34 280.33 24.81 o -2 -2 1 0.67 0.00 8.30 o -1 -2 1 274.03 250.66 14.51 o 1 -2 1 9211.72 9840.35 78.06 o 2 -2 1 3789.36 3968.97 47.56 o 3 -2 1 481.87 461.32 16.40 o 4 -2 1 308.88 297.06 23.88 o 5 -2 1 285.79 275.68 31.27 o -5 -1 1 24.06 14.78 22.90 o -4 -1 1 166.69 159.70 22.89 o -3 -1 1 1186.42 1177.84 63.29 o -2 -1 1 1116.92 1008.68 39.53 o -1 -1 1 33.59 37.07 13.69 o 1 -1 1 0.24 5.33 9.75 o 2 -1 1 2131.51 2012.98 68.03 o 3 -1 1 642.14 598.17 20.61 o 4 -1 1 303.44 317.72 24.11 o 5 -1 1 75.34 57.31 24.95 o -5 0 1 6.63 0.00 21.40 o -4 0 1 6.43 19.74 19.68 o -3 0 1 86.77 81.46 23.22 o -2 0 1 1298.70 1368.32 24.56 o -1 0 1 8523.32 8488.95 55.31 o 1 0 1 555.58 562.02 13.02 o 2 0 1 122.11 124.28 10.40 o 3 0 1 180.63 155.02 14.18 o 4 0 1 65.95 72.59 16.24 o 5 0 1 153.93 125.11 21.66 o -5 1 1 69.76 48.62 22.32 o -4 1 1 153.91 144.27 22.88 o -3 1 1 323.86 312.97 27.06 o -2 1 1 207.36 165.82 18.76 o -1 1 1 1583.05 1602.18 27.04 o 1 1 1 5671.17 6104.89 49.98 o 2 1 1 2172.92 2351.90 31.53 o 3 1 1 492.92 426.81 22.18 o 4 1 1 99.53 103.10 16.55 o 5 1 1 25.69 40.47 31.83 o -5 2 1 0.09 15.00 21.46 o -4 2 1 52.79 40.61 20.28 o -3 2 1 646.81 607.02 37.74 o -2 2 1 4198.46 4177.11 99.39 o -1 2 1 7225.58 7149.33 61.12 o 0 2 1 21.67 20.16 5.58 o 1 2 1 977.55 1038.59 19.31 o 2 2 1 65.83 57.01 9.41 o 3 2 1 234.79 219.72 13.52 o 4 2 1 939.26 940.46 34.87 o 5 2 1 111.65 131.96 33.95 o -5 3 1 75.33 67.39 23.41 o -4 3 1 56.76 35.43 19.86 o -3 3 1 192.81 151.59 13.21 o -2 3 1 997.22 958.12 21.27 o -1 3 1 548.67 552.47 16.95 o 0 3 1 95.96 96.10 11.17 o 1 3 1 225.59 181.51 11.40 o 2 3 1 567.96 551.65 15.17 o 3 3 1 549.41 535.74 27.36 o 4 3 1 294.70 303.27 26.81 o 5 3 1 335.68 365.72 41.73 o -5 4 1 250.30 259.07 43.24 o -4 4 1 16.53 20.66 19.88 o -3 4 1 18.82 16.95 12.92 o -2 4 1 177.84 176.70 12.42 o -1 4 1 13.40 20.54 11.78 o 0 4 1 589.82 593.40 14.54 o 1 4 1 2154.69 2090.57 25.53 o 2 4 1 58.18 45.08 12.07 o 3 4 1 247.99 252.77 24.50 o 4 4 1 30.17 44.11 22.52 o 5 4 1 38.10 56.02 35.53 o -5 5 1 374.13 439.88 35.93 o -4 5 1 32.14 25.90 14.56 o -3 5 1 826.41 835.42 22.99 o -2 5 1 806.30 807.06 19.74 o -1 5 1 56.83 52.09 9.91 o 0 5 1 1085.29 1050.62 23.11 o 1 5 1 4598.46 4235.91 38.02 o 2 5 1 8.30 3.64 12.55 o 3 5 1 989.53 1032.08 57.00 o 4 5 1 272.92 264.23 28.75 o 5 5 1 264.48 326.64 31.93 o -5 6 1 0.36 5.17 26.88 o -4 6 1 38.52 37.51 13.74 o -3 6 1 0.82 0.00 12.58 o -2 6 1 1442.45 1420.86 38.43 o -1 6 1 3.17 2.28 11.97 o 0 6 1 350.38 357.58 21.03 o 1 6 1 314.18 298.11 15.65 o 2 6 1 1168.26 1141.04 26.50 o 3 6 1 91.72 66.12 34.62 o 4 6 1 273.67 294.67 29.97 o -5 7 1 1.32 0.00 40.45 o -4 7 1 67.25 72.26 20.71 o -3 7 1 184.84 183.98 17.88 o -2 7 1 25.66 18.52 13.67 o -1 7 1 450.90 430.65 19.66 o 0 7 1 154.89 171.48 13.48 o 1 7 1 3.75 5.50 13.82 o 2 7 1 152.77 136.47 17.76 o 3 7 1 101.27 78.97 34.79 o 4 7 1 222.52 263.78 29.60 o -5 8 1 163.77 211.40 46.17 o -4 8 1 16.98 15.83 21.71 o -3 8 1 373.41 365.56 26.96 o -2 8 1 39.82 35.41 18.94 o -1 8 1 230.17 221.90 26.96 o 0 8 1 12.52 8.36 15.73 o 1 8 1 1812.41 1653.24 38.46 o 2 8 1 1320.71 1272.54 35.98 o 3 8 1 2.35 0.00 24.35 o 4 8 1 70.12 102.80 35.79 o -4 9 1 0.21 0.00 21.93 o -3 9 1 73.38 59.11 17.15 o -2 9 1 635.44 673.57 43.09 o -1 9 1 229.32 214.89 32.89 o 0 9 1 12.07 5.67 19.23 o 1 9 1 84.70 93.54 17.77 o 2 9 1 200.17 168.81 24.80 o 3 9 1 5.12 14.48 24.57 o -4 10 1 20.63 22.59 23.74 o -3 10 1 417.81 444.25 42.57 o -2 10 1 766.19 774.77 46.97 o -1 10 1 411.11 441.16 40.64 o 0 10 1 4.22 6.34 19.47 o 1 10 1 0.01 0.00 15.72 o 2 10 1 64.98 58.10 24.34 o 3 10 1 15.14 40.32 34.99 o -4 11 1 7.98 8.41 32.63 o -3 11 1 334.15 323.26 41.57 o -2 11 1 256.38 297.85 38.80 o -1 11 1 5.62 23.74 31.65 o 0 11 1 93.65 83.78 22.06 o 1 11 1 16.43 22.75 22.55 o 2 11 1 640.08 741.69 51.04 o -3 12 1 1.23 4.16 33.80 o -2 12 1 156.98 183.65 37.09 o -1 12 1 289.53 338.14 43.85 o 0 12 1 21.43 35.96 22.52 o 1 12 1 223.23 287.94 28.77 o 2 12 1 1.54 4.31 33.26 o -2 13 1 284.28 360.43 45.32 o -1 13 1 7.09 7.45 37.76 o 0 13 1 65.02 91.21 26.26 o 1 13 1 10.05 2.21 24.19 o 0 -14 2 208.89 232.15 30.86 o 1 -14 2 38.80 52.30 29.92 o -1 -13 2 2.48 15.66 32.04 o 0 -13 2 17.08 13.39 23.97 o 1 -13 2 33.22 35.29 31.50 o 2 -13 2 18.72 14.43 32.91 o 3 -13 2 14.18 17.33 35.59 o -2 -12 2 53.99 89.43 37.44 o -1 -12 2 69.29 71.54 35.05 o 0 -12 2 1.20 1.04 21.25 o 1 -12 2 12.52 27.88 28.97 o 2 -12 2 260.82 265.02 39.84 o 3 -12 2 121.77 121.60 36.92 o -3 -11 2 4.76 4.59 34.19 o -2 -11 2 114.56 114.63 36.14 o -1 -11 2 52.62 78.34 21.28 o 0 -11 2 1044.82 985.02 49.90 o 1 -11 2 239.68 228.26 34.60 o 2 -11 2 32.27 38.67 27.97 o 3 -11 2 6.75 2.53 30.50 o 4 -11 2 86.90 90.10 33.62 o -3 -10 2 133.64 151.61 39.54 o -2 -10 2 409.63 389.66 40.34 o -1 -10 2 45.41 42.77 20.02 o 0 -10 2 287.64 287.65 23.96 o 1 -10 2 4.36 1.10 26.65 o 2 -10 2 312.09 294.44 34.90 o 3 -10 2 125.17 110.53 29.20 o 4 -10 2 13.17 22.27 31.50 o -4 -9 2 206.18 231.77 41.60 o -3 -9 2 140.95 110.47 37.61 o -2 -9 2 756.16 762.53 47.21 o -1 -9 2 16.46 13.81 18.65 o 0 -9 2 3.04 13.91 23.53 o 1 -9 2 158.57 153.62 28.14 o 2 -9 2 993.64 993.17 46.04 o 3 -9 2 295.58 248.21 33.36 o 4 -9 2 197.97 169.74 34.17 o -4 -8 2 25.23 26.17 36.14 o -3 -8 2 0.57 4.31 32.09 o -2 -8 2 222.47 228.50 34.92 o -1 -8 2 669.67 623.70 25.63 o 0 -8 2 28.76 19.22 21.49 o 1 -8 2 1510.93 1511.60 47.71 o 2 -8 2 155.60 134.28 26.95 o 3 -8 2 4.15 0.52 24.61 o 4 -8 2 173.03 106.70 32.56 o 5 -8 2 70.35 78.34 35.46 o -4 -7 2 13.31 12.59 32.54 o -3 -7 2 599.07 559.27 31.04 o -2 -7 2 904.51 913.88 46.10 o -1 -7 2 51.96 38.66 11.73 o 0 -7 2 362.62 356.77 15.63 o 1 -7 2 542.05 538.83 18.98 o 2 -7 2 58.06 36.85 16.01 o 3 -7 2 133.63 121.82 17.19 o 4 -7 2 10.85 12.63 17.45 o 5 -7 2 64.22 44.82 40.49 o -4 -6 2 75.09 64.84 35.31 o -3 -6 2 247.39 229.43 33.62 o -2 -6 2 349.70 330.45 33.41 o -1 -6 2 940.89 1014.02 23.96 o 0 -6 2 790.27 723.72 19.56 o 1 -6 2 4.25 3.50 7.04 o 2 -6 2 620.11 595.24 25.03 o 3 -6 2 468.57 448.59 22.25 o 4 -6 2 23.58 28.11 17.87 o 5 -6 2 437.27 577.98 39.54 o -5 -5 2 27.24 47.88 35.68 o -4 -5 2 299.94 313.70 37.76 o -3 -5 2 1717.74 1771.45 59.36 o -2 -5 2 441.37 458.16 33.26 o -1 -5 2 1022.35 971.50 23.09 o 0 -5 2 3599.10 3636.86 183.26 o 1 -5 2 1290.77 1096.68 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