#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230197.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_2230197_Fobs loop_ _publ_author_name 'Gangadhararao, G.' 'Venu, Srinivas' _publ_section_title ; The Phospha--Michael addition product {(t-BuNH)P(\m-N-t-Bu)~2~P(=N-t-Bu)---C(=CH~2~)CH(p-CH~3~O---C~6~H~4~)-P(O)[(OCH~2~C(CH~3~)~2~CH~2~O)]} ; _journal_coeditor_code ZJ2002 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1212 _journal_page_last o1213 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.004 _cell_angle_beta 84.949 _cell_angle_gamma 87.600 _cell_length_a 13.8603 _cell_length_b 15.7746 _cell_length_c 16.2606 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zj2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p1bar in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.82 _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 46.57 36.58 3.84 o 2 0 0 11.63 22.50 6.46 o 3 0 0 421.95 355.35 22.12 o 4 0 0 60.16 67.11 5.12 o 5 0 0 534.31 509.25 15.72 o 6 0 0 1309.11 1410.22 38.01 o 7 0 0 3.12 6.52 3.12 o 8 0 0 476.45 492.79 17.47 o 9 0 0 683.17 596.85 49.12 o 10 0 0 1858.46 1739.58 100.52 o 11 0 0 29.39 35.30 15.57 o 12 0 0 1689.54 1579.85 148.70 o 13 0 0 256.76 225.91 27.28 o 14 0 0 1978.55 1913.27 83.28 o 15 0 0 332.66 344.29 46.96 o 16 0 0 1200.76 1130.81 64.38 o -16 1 0 1827.77 1739.14 83.71 o -15 1 0 296.81 292.72 32.73 o -14 1 0 282.57 285.78 49.52 o -13 1 0 0.40 -6.50 12.99 o -12 1 0 201.92 161.66 25.34 o -11 1 0 2206.50 2098.37 150.65 o -10 1 0 407.95 353.78 40.51 o -9 1 0 128.93 128.92 27.99 o -8 1 0 3553.81 3666.98 84.87 o -7 1 0 1040.62 1000.80 29.72 o -6 1 0 19.09 13.09 4.37 o -5 1 0 60.68 55.60 6.41 o -4 1 0 204.90 160.46 8.13 o -3 1 0 71.66 53.68 5.46 o -2 1 0 35488.50 38215.48 758.25 o -1 1 0 30.32 17.92 2.72 o 0 1 0 1902.02 1825.66 110.89 o 1 1 0 21.55 17.33 1.73 o 2 1 0 61.27 57.28 8.07 o 3 1 0 199.44 174.32 11.25 o 4 1 0 494.77 440.94 20.31 o 5 1 0 375.48 331.70 19.11 o 6 1 0 687.41 655.17 29.91 o 7 1 0 1106.46 1121.51 44.45 o 8 1 0 3255.55 2528.57 113.44 o 9 1 0 1105.80 1063.65 60.22 o 10 1 0 150.84 138.84 26.58 o 11 1 0 2881.85 2652.09 94.18 o 12 1 0 2357.43 2191.09 85.36 o 13 1 0 452.53 408.40 34.33 o 14 1 0 28.44 33.66 17.53 o 15 1 0 34.81 61.90 20.73 o 16 1 0 117.17 122.70 34.85 o -16 2 0 1186.81 1308.53 70.85 o -15 2 0 3.13 -1.65 15.81 o -14 2 0 181.93 215.33 66.07 o -13 2 0 297.02 278.32 29.75 o -12 2 0 2272.00 1909.70 78.12 o -11 2 0 5.20 11.72 13.01 o -10 2 0 394.45 416.65 30.52 o -9 2 0 237.71 245.74 34.58 o -8 2 0 424.48 421.95 26.28 o -7 2 0 2724.03 2682.10 64.78 o -6 2 0 13657.06 15153.03 310.24 o -5 2 0 2869.20 3021.81 68.91 o -4 2 0 12883.79 14054.23 284.75 o -3 2 0 274.06 224.08 11.52 o -2 2 0 13216.48 14301.84 287.15 o -1 2 0 23.11 3.93 2.86 o 0 2 0 42267.69 43972.70 1052.81 o 1 2 0 50.28 47.47 3.64 o 2 2 0 1843.38 1763.50 38.61 o 3 2 0 81.85 66.01 9.78 o 4 2 0 422.99 403.14 13.58 o 5 2 0 22.44 21.62 5.38 o 6 2 0 4660.07 4626.42 147.82 o 7 2 0 2321.60 2402.51 77.30 o 8 2 0 3590.14 3772.63 114.22 o 9 2 0 6.48 5.93 9.56 o 10 2 0 8255.89 8358.93 234.39 o 11 2 0 31.89 20.34 14.61 o 12 2 0 100.81 113.88 22.00 o 13 2 0 4.58 17.36 17.56 o 14 2 0 2219.69 2164.41 123.20 o 15 2 0 51.87 35.34 19.38 o 16 2 0 81.14 96.16 25.30 o -16 3 0 143.48 156.23 47.44 o -15 3 0 2.68 1.36 16.03 o -14 3 0 1847.27 1706.12 78.48 o -13 3 0 0.54 -5.15 13.14 o -12 3 0 38.84 56.05 17.68 o -11 3 0 408.62 393.52 32.22 o -10 3 0 5642.22 5637.53 169.29 o -9 3 0 376.81 382.38 19.17 o -8 3 0 2171.20 2076.09 69.64 o -7 3 0 118.68 122.36 10.61 o -6 3 0 652.09 540.57 27.12 o -5 3 0 9.49 1.36 4.21 o -4 3 0 2804.59 2686.09 62.13 o -3 3 0 3.05 -1.70 3.41 o -2 3 0 83.65 99.30 10.43 o -1 3 0 108.49 112.94 7.09 o 0 3 0 947.77 870.29 21.79 o 1 3 0 132.40 121.81 6.67 o 2 3 0 5160.29 4972.66 102.85 o 3 3 0 1527.22 1482.24 35.00 o 4 3 0 5046.54 5107.23 107.66 o 5 3 0 18.61 9.93 4.53 o 6 3 0 1340.20 1173.10 31.16 o 7 3 0 0.29 2.35 12.78 o 8 3 0 1127.81 962.50 42.05 o 9 3 0 3479.18 3315.51 105.32 o 10 3 0 703.80 696.45 38.32 o 11 3 0 1315.08 1164.28 54.40 o 12 3 0 1683.44 1530.40 66.58 o 13 3 0 65.91 95.84 31.83 o 14 3 0 25.17 28.79 16.42 o 15 3 0 72.76 45.18 19.55 o 16 3 0 8.88 2.17 16.04 o -15 4 0 57.67 64.75 21.38 o -14 4 0 78.07 51.61 23.35 o -13 4 0 35.58 28.47 15.74 o -12 4 0 339.66 254.75 26.88 o -11 4 0 897.29 952.78 50.31 o -10 4 0 228.62 235.86 23.26 o -9 4 0 1442.31 1414.03 60.21 o -8 4 0 160.87 172.22 14.63 o -7 4 0 582.58 567.59 22.67 o -6 4 0 273.83 136.78 10.92 o -5 4 0 404.91 413.51 17.27 o -4 4 0 370.46 328.87 14.91 o -3 4 0 138.02 141.72 9.45 o -2 4 0 18185.43 19637.79 396.84 o -1 4 0 156.11 162.23 9.53 o 0 4 0 4695.30 4785.62 175.29 o 1 4 0 221.27 220.68 9.54 o 2 4 0 5655.01 6006.92 124.46 o 3 4 0 467.18 429.21 14.24 o 4 4 0 3125.49 3028.31 67.18 o 5 4 0 98.15 106.79 8.42 o 6 4 0 4779.26 5214.90 112.24 o 7 4 0 2417.99 2410.90 81.16 o 8 4 0 10259.61 10319.49 458.14 o 9 4 0 805.93 770.73 84.11 o 10 4 0 239.12 282.39 25.01 o 11 4 0 966.15 833.96 68.36 o 12 4 0 1646.00 1651.97 69.26 o 13 4 0 152.57 100.26 40.71 o 14 4 0 222.47 246.69 30.10 o 15 4 0 60.72 47.83 21.20 o 16 4 0 17.81 40.19 23.21 o -15 5 0 4.65 15.25 33.91 o -14 5 0 801.10 865.16 173.73 o -13 5 0 29.51 40.70 16.25 o -12 5 0 20.32 25.08 13.74 o -11 5 0 1338.02 1271.43 59.96 o -10 5 0 411.90 392.12 30.68 o -9 5 0 132.25 145.73 13.22 o -8 5 0 5340.47 5367.19 123.72 o -7 5 0 28.37 18.28 6.99 o -6 5 0 117.54 148.79 11.86 o -5 5 0 27.74 29.32 7.12 o -4 5 0 1250.72 1226.94 50.26 o -3 5 0 54.15 57.16 8.00 o -2 5 0 7142.68 7234.20 133.05 o -1 5 0 1031.30 1059.86 29.07 o 0 5 0 7862.98 7838.87 162.40 o 1 5 0 190.94 171.59 9.09 o 2 5 0 6978.43 6626.48 161.54 o 3 5 0 18.23 19.99 4.88 o 4 5 0 512.24 396.60 15.07 o 5 5 0 3.62 5.86 8.68 o 6 5 0 3995.79 4414.53 97.57 o 7 5 0 100.70 102.96 9.68 o 8 5 0 812.86 764.21 35.58 o 9 5 0 848.72 846.35 39.55 o 10 5 0 437.74 420.93 38.08 o 11 5 0 274.83 275.20 34.05 o 12 5 0 271.75 230.17 25.44 o 13 5 0 9.04 57.13 27.18 o 14 5 0 713.09 675.68 59.08 o 15 5 0 57.32 112.77 34.32 o -15 6 0 0.02 35.10 20.45 o -14 6 0 0.84 17.10 26.58 o -13 6 0 77.92 68.44 20.47 o -12 6 0 1076.36 814.31 48.23 o -11 6 0 1024.41 914.38 49.89 o -10 6 0 1965.88 1845.69 74.16 o -9 6 0 557.20 555.69 30.21 o -8 6 0 2033.94 1997.74 56.73 o -7 6 0 8.56 -0.78 8.35 o -6 6 0 111.08 104.10 11.20 o -5 6 0 1.89 -0.73 5.34 o -4 6 0 152.49 157.15 11.73 o -3 6 0 2.08 -1.70 4.05 o -2 6 0 439.45 548.24 17.07 o -1 6 0 155.59 132.49 11.02 o 0 6 0 1338.06 1177.52 32.02 o 1 6 0 0.24 -2.02 4.03 o 2 6 0 628.29 439.61 15.82 o 3 6 0 1643.93 1577.43 39.61 o 4 6 0 2299.08 2356.18 68.19 o 5 6 0 244.60 264.83 13.23 o 6 6 0 4415.11 4485.19 99.90 o 7 6 0 472.50 485.49 19.37 o 8 6 0 2383.07 2636.12 85.11 o 9 6 0 95.06 108.08 17.45 o 10 6 0 2889.35 3012.60 99.26 o 11 6 0 85.33 51.42 15.99 o 12 6 0 35.77 37.68 15.17 o 13 6 0 161.47 169.27 33.64 o 14 6 0 100.68 40.04 27.79 o 15 6 0 48.25 67.99 20.13 o -14 7 0 902.62 840.59 140.22 o -13 7 0 0.03 21.71 15.78 o -12 7 0 790.47 883.66 103.28 o -11 7 0 777.16 807.56 46.65 o -10 7 0 10767.97 10793.98 301.63 o -9 7 0 12.92 14.63 16.47 o -8 7 0 5680.59 6055.40 139.71 o -7 7 0 6.30 4.14 6.67 o -6 7 0 41.86 34.36 9.20 o -5 7 0 418.41 401.86 35.25 o -4 7 0 359.44 477.88 16.88 o -3 7 0 909.19 940.86 25.33 o -2 7 0 1092.55 753.10 30.58 o -1 7 0 574.01 513.19 21.55 o 0 7 0 184.31 247.46 14.84 o 1 7 0 106.17 119.54 9.60 o 2 7 0 10386.54 10280.52 212.47 o 3 7 0 5.32 2.14 4.33 o 4 7 0 293.47 371.98 17.44 o 5 7 0 1054.39 1048.28 31.10 o 6 7 0 1515.08 1596.36 43.18 o 7 7 0 435.61 485.83 20.77 o 8 7 0 0.72 8.47 10.18 o 9 7 0 11.28 3.66 11.18 o 10 7 0 1154.18 1154.06 51.06 o 11 7 0 626.52 564.10 37.14 o 12 7 0 1258.48 1147.97 142.71 o 13 7 0 22.67 39.62 17.45 o 14 7 0 698.48 614.18 61.63 o 15 7 0 63.18 18.84 27.18 o -14 8 0 1.19 19.97 14.68 o -13 8 0 30.57 49.79 27.65 o -12 8 0 39.53 43.59 16.53 o -11 8 0 431.80 392.91 32.59 o -10 8 0 108.44 121.00 15.95 o -9 8 0 446.00 400.56 23.46 o -8 8 0 8645.23 8664.62 193.16 o -7 8 0 106.50 87.71 13.08 o -6 8 0 1255.06 1428.34 44.61 o -5 8 0 197.21 209.22 17.55 o -4 8 0 652.83 586.04 19.62 o -3 8 0 501.57 457.33 19.75 o -2 8 0 2817.36 3289.61 68.02 o -1 8 0 660.92 670.05 31.63 o 0 8 0 5120.85 5387.12 123.38 o 1 8 0 77.69 80.25 8.57 o 2 8 0 957.31 964.74 28.67 o 3 8 0 16.37 13.01 7.84 o 4 8 0 2959.75 3324.25 77.03 o 5 8 0 0.50 2.30 5.42 o 6 8 0 888.48 914.20 30.03 o 7 8 0 19.56 21.55 7.26 o 8 8 0 348.78 338.43 36.20 o 9 8 0 1119.61 1023.28 69.57 o 10 8 0 327.86 281.76 25.74 o 11 8 0 469.39 480.01 50.60 o 12 8 0 136.51 143.72 34.05 o 13 8 0 46.71 63.25 28.13 o 14 8 0 83.06 122.32 33.78 o 15 8 0 257.50 262.81 50.60 o -14 9 0 1668.70 1831.63 91.10 o -13 9 0 0.11 19.76 14.46 o -12 9 0 10.44 47.59 15.51 o -11 9 0 331.67 370.69 32.47 o -10 9 0 305.81 321.80 38.90 o -9 9 0 260.32 265.14 20.29 o -8 9 0 106.66 73.93 14.44 o -7 9 0 55.95 50.57 14.95 o -6 9 0 281.10 347.41 20.63 o -5 9 0 67.81 80.10 19.55 o -4 9 0 3296.64 3006.59 135.09 o -3 9 0 32.78 31.89 6.60 o -2 9 0 4406.75 4641.67 92.85 o -1 9 0 254.38 272.81 15.82 o 0 9 0 1607.35 1327.94 38.39 o 1 9 0 32.13 40.46 7.73 o 2 9 0 122.13 140.21 10.56 o 3 9 0 99.16 88.63 9.67 o 4 9 0 1819.06 1996.71 51.50 o 5 9 0 1.06 8.37 6.59 o 6 9 0 924.59 839.54 28.92 o 7 9 0 394.91 400.84 45.89 o 8 9 0 430.09 351.50 39.70 o 9 9 0 528.87 486.74 47.23 o 10 9 0 168.17 161.89 34.32 o 11 9 0 53.46 47.23 23.55 o 12 9 0 1512.74 1676.20 105.23 o 13 9 0 6.81 6.59 21.26 o 14 9 0 796.03 815.63 74.96 o -13 10 0 115.07 181.91 45.42 o -12 10 0 1902.68 1892.58 83.55 o -11 10 0 12.42 34.55 15.62 o -10 10 0 1274.30 1157.96 44.27 o -9 10 0 26.51 23.99 9.68 o -8 10 0 6648.34 6912.91 163.14 o -7 10 0 319.30 311.24 39.52 o -6 10 0 6445.48 6870.55 266.99 o -5 10 0 771.48 726.81 30.33 o -4 10 0 2663.86 2451.51 151.06 o -3 10 0 227.85 264.58 21.52 o -2 10 0 934.48 1091.57 44.49 o -1 10 0 26.71 35.96 8.66 o 0 10 0 703.18 675.99 62.46 o 1 10 0 18.17 10.15 6.42 o 2 10 0 7185.48 7055.61 153.80 o 3 10 0 416.19 388.86 25.90 o 4 10 0 877.06 876.54 39.62 o 5 10 0 73.43 86.99 14.49 o 6 10 0 303.44 282.92 21.70 o 7 10 0 701.51 679.32 34.52 o 8 10 0 3.94 31.09 19.51 o 9 10 0 911.84 1017.21 74.15 o 10 10 0 506.35 511.77 53.02 o 11 10 0 637.08 695.86 62.44 o 12 10 0 75.39 46.29 25.97 o 13 10 0 0.32 -10.70 21.40 o 14 10 0 828.39 920.73 80.20 o -12 11 0 799.30 842.53 61.23 o -11 11 0 0.04 23.04 21.87 o -10 11 0 264.20 285.97 45.36 o -9 11 0 291.30 285.94 21.92 o -8 11 0 306.65 311.24 21.63 o -7 11 0 40.80 52.98 14.25 o -6 11 0 778.36 802.24 35.60 o -5 11 0 309.97 283.73 28.57 o -4 11 0 3201.86 3117.05 115.58 o -3 11 0 6.00 24.94 8.41 o -2 11 0 39.30 28.78 7.18 o -1 11 0 4.64 16.13 8.20 o 0 11 0 17.05 63.46 25.10 o 1 11 0 2780.37 2781.51 91.92 o 2 11 0 37.87 38.72 34.92 o 3 11 0 1183.51 1167.62 49.67 o 4 11 0 404.87 381.61 27.22 o 5 11 0 22.23 20.06 10.85 o 6 11 0 834.93 839.70 40.09 o 7 11 0 53.81 89.27 35.39 o 8 11 0 1820.88 1667.46 98.91 o 9 11 0 706.99 631.54 58.13 o 10 11 0 800.47 808.36 68.36 o 11 11 0 127.29 143.72 37.14 o 12 11 0 85.01 134.03 37.14 o 13 11 0 55.12 76.44 32.30 o -12 12 0 761.07 784.24 66.88 o -11 12 0 19.25 43.58 16.75 o -10 12 0 3101.65 3175.78 90.66 o -9 12 0 89.30 81.24 25.05 o -8 12 0 368.56 374.35 24.18 o -7 12 0 342.92 338.12 39.22 o -6 12 0 1370.42 1289.18 79.42 o -5 12 0 251.56 264.96 36.09 o -4 12 0 2553.56 2418.36 67.98 o -3 12 0 2.21 -1.31 11.14 o -2 12 0 1899.57 1723.31 171.58 o -1 12 0 55.32 72.23 25.30 o 0 12 0 6517.55 6895.40 195.20 o 1 12 0 274.86 278.78 60.83 o 2 12 0 12730.64 12746.82 343.22 o 3 12 0 13.98 11.73 12.65 o 4 12 0 23.68 30.87 15.14 o 5 12 0 483.52 460.36 30.75 o 6 12 0 2220.29 2017.94 193.24 o 7 12 0 374.58 412.59 46.56 o 8 12 0 1420.41 1132.81 80.47 o 9 12 0 0.05 -7.74 15.48 o 10 12 0 21.37 64.32 29.87 o 11 12 0 0.49 20.72 23.95 o 12 12 0 330.10 447.31 55.98 o 13 12 0 94.45 109.54 40.37 o -11 13 0 36.86 47.09 17.53 o -10 13 0 7.68 -0.91 9.21 o -9 13 0 7.63 23.21 11.00 o -8 13 0 137.89 165.86 18.72 o -7 13 0 30.38 40.81 16.42 o -6 13 0 2466.56 2323.46 115.86 o -5 13 0 659.25 622.70 40.16 o -4 13 0 1491.65 1465.84 99.45 o -3 13 0 1569.96 1509.15 65.23 o -2 13 0 472.45 423.67 41.92 o -1 13 0 252.66 270.63 28.30 o 0 13 0 2761.72 2672.50 145.87 o 1 13 0 590.45 605.38 38.66 o 2 13 0 1919.32 1787.75 70.51 o 3 13 0 1211.68 928.08 55.31 o 4 13 0 513.54 437.63 31.65 o 5 13 0 214.95 211.84 23.25 o 6 13 0 160.91 185.67 21.36 o 7 13 0 26.46 29.20 24.63 o 8 13 0 80.54 82.63 30.41 o 9 13 0 84.16 86.66 29.20 o 10 13 0 390.81 383.39 49.79 o 11 13 0 377.61 547.30 60.83 o 12 13 0 7.84 -12.58 25.16 o -10 14 0 879.04 940.91 53.86 o -9 14 0 0.13 18.60 16.28 o -8 14 0 246.30 277.20 51.07 o -7 14 0 66.03 37.92 20.32 o -6 14 0 997.15 904.60 50.65 o -5 14 0 0.01 7.16 13.79 o -4 14 0 1121.70 965.06 71.19 o -3 14 0 220.40 161.46 25.83 o -2 14 0 822.05 686.59 42.49 o -1 14 0 230.07 214.14 27.64 o 0 14 0 10469.35 10787.28 295.06 o 1 14 0 318.44 313.25 80.07 o 2 14 0 847.06 766.60 43.66 o 3 14 0 953.84 910.84 48.33 o 4 14 0 1084.44 1003.20 50.27 o 5 14 0 2.12 25.31 14.45 o 6 14 0 0.46 15.11 12.12 o 7 14 0 549.28 478.40 54.77 o 8 14 0 293.34 300.63 44.27 o 9 14 0 293.62 251.51 48.04 o 10 14 0 620.92 657.64 66.61 o 11 14 0 46.53 43.87 31.62 o -9 15 0 0.00 4.82 13.59 o -8 15 0 42.00 41.68 15.83 o -7 15 0 114.74 142.92 40.17 o -6 15 0 302.49 194.49 29.13 o -5 15 0 0.64 17.06 15.60 o -4 15 0 906.03 747.09 62.17 o -3 15 0 12.85 32.17 16.60 o -2 15 0 1709.07 1729.49 74.59 o -1 15 0 176.55 205.75 29.35 o 0 15 0 116.08 154.66 26.38 o 1 15 0 294.53 306.69 30.93 o 2 15 0 1194.77 1107.14 73.14 o 3 15 0 637.09 693.26 43.15 o 4 15 0 52.64 109.63 46.16 o 5 15 0 2.43 3.73 12.80 o 6 15 0 1802.38 1666.74 69.84 o 7 15 0 218.47 284.48 44.95 o 8 15 0 60.86 67.15 35.53 o 9 15 0 175.70 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