#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:21:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181162 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224121.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_2224121_Fobs loop_ _publ_author_name 'Covaci, Ancuta' 'Varga, Richard A.' 'Silvestru, Cristian' _publ_section_title ; Bis[2-(morpholinomethyl)phenyl]phenylphosphane ; _journal_coeditor_code BQ2178 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3158 _journal_page_last o3159 _journal_volume 65 _journal_year 2009 _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 101.950 _cell_angle_gamma 90.000 _cell_length_a 14.6403 _cell_length_b 11.6560 _cell_length_c 14.9982 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bq2178Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 504r in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.87 _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 2 0 0 21657.46 20106.99 595.53 o 3 0 0 122.17 120.17 9.21 o 4 0 0 4392.84 4381.18 138.40 o 5 0 0 29.74 72.49 10.83 o 6 0 0 1180.06 1185.12 47.89 o 7 0 0 2453.69 2265.24 82.55 o 8 0 0 944.32 1027.70 62.41 o 9 0 0 370.04 336.31 28.72 o 10 0 0 687.46 630.22 79.57 o 11 0 0 1377.91 1113.27 71.40 o 12 0 0 661.62 498.30 79.33 o 13 0 0 55.68 80.76 28.19 o 14 0 0 22.92 33.38 28.51 o 15 0 0 232.38 294.66 53.54 o 16 0 0 1.17 98.04 37.11 o 17 0 0 80.28 185.71 49.01 o 1 1 0 6980.32 7068.36 149.54 o 2 1 0 780.00 853.36 24.00 o 3 1 0 5986.89 5559.77 194.50 o 4 1 0 132.79 154.20 8.89 o 5 1 0 100.84 135.51 9.47 o 6 1 0 1678.75 1645.56 43.46 o 7 1 0 193.25 283.67 15.90 o 8 1 0 424.89 404.28 19.91 o 9 1 0 55.02 74.32 15.02 o 10 1 0 375.40 396.12 27.94 o 11 1 0 65.90 91.66 18.42 o 12 1 0 40.33 72.25 19.71 o 13 1 0 477.33 519.53 44.14 o 14 1 0 175.83 237.63 33.59 o 15 1 0 23.18 102.07 26.00 o 16 1 0 113.25 155.62 31.79 o 0 2 0 510.65 439.67 22.02 o 1 2 0 103.10 106.87 11.40 o 2 2 0 10276.55 10299.66 238.95 o 3 2 0 5281.00 5446.43 129.51 o 4 2 0 58.83 93.72 25.52 o 5 2 0 2059.18 2164.28 60.42 o 6 2 0 4288.19 4478.80 115.55 o 7 2 0 308.62 301.02 25.81 o 8 2 0 251.89 299.69 22.21 o 9 2 0 487.00 469.47 27.68 o 10 2 0 13.00 13.79 12.53 o 11 2 0 62.20 72.07 17.48 o 12 2 0 159.96 186.61 26.65 o 13 2 0 62.70 89.52 26.27 o 14 2 0 420.58 408.66 41.17 o 15 2 0 57.71 71.83 31.49 o 16 2 0 22.08 97.28 41.56 o 1 3 0 10.19 19.01 4.53 o 2 3 0 717.03 743.21 21.89 o 3 3 0 1896.97 1906.53 47.05 o 4 3 0 1384.66 1425.15 40.31 o 5 3 0 20.01 24.09 7.45 o 6 3 0 166.19 229.01 17.20 o 7 3 0 379.96 376.08 23.49 o 8 3 0 72.64 99.49 14.91 o 9 3 0 113.60 98.85 15.87 o 10 3 0 8.63 24.70 14.87 o 11 3 0 0.01 45.11 20.19 o 12 3 0 18.33 52.96 17.19 o 13 3 0 2.52 34.94 22.60 o 14 3 0 16.60 63.12 26.27 o 15 3 0 0.00 73.21 31.03 o 16 3 0 18.01 55.63 31.01 o 0 4 0 5384.40 5367.43 170.43 o 1 4 0 3685.74 3688.47 85.70 o 2 4 0 89.36 99.60 9.00 o 3 4 0 989.75 934.45 27.97 o 4 4 0 351.28 361.86 14.90 o 5 4 0 2006.51 1858.80 48.61 o 6 4 0 453.52 476.26 22.18 o 7 4 0 1234.49 1163.62 41.67 o 8 4 0 10.02 14.04 11.10 o 9 4 0 455.59 418.66 32.91 o 10 4 0 293.19 267.99 41.28 o 11 4 0 32.54 30.80 18.38 o 12 4 0 117.03 75.15 22.98 o 13 4 0 2.87 54.20 24.72 o 14 4 0 0.72 32.17 27.83 o 15 4 0 0.07 48.48 29.83 o 16 4 0 15.52 54.03 34.33 o 1 5 0 87.10 131.73 11.79 o 2 5 0 343.57 495.21 23.97 o 3 5 0 984.83 1079.26 32.69 o 4 5 0 3525.21 3389.71 88.31 o 5 5 0 1.32 23.32 8.05 o 6 5 0 1404.58 1277.99 43.47 o 7 5 0 1284.69 1309.24 46.24 o 8 5 0 24.37 34.89 15.88 o 9 5 0 160.18 132.91 24.32 o 10 5 0 101.79 108.58 25.84 o 11 5 0 2099.95 1633.87 70.86 o 12 5 0 0.20 16.16 21.80 o 13 5 0 11.16 62.96 29.00 o 14 5 0 137.45 103.50 32.21 o 15 5 0 1.32 56.46 31.74 o 0 6 0 5174.72 5419.91 179.58 o 1 6 0 624.59 626.91 27.02 o 2 6 0 3105.34 3025.33 75.87 o 3 6 0 383.00 437.33 21.09 o 4 6 0 6.30 32.95 8.92 o 5 6 0 3.22 11.83 11.00 o 6 6 0 476.32 462.91 33.00 o 7 6 0 599.09 590.12 35.85 o 8 6 0 531.74 489.14 40.82 o 9 6 0 200.11 223.10 42.65 o 10 6 0 2789.94 2200.33 96.95 o 11 6 0 41.49 17.34 21.78 o 12 6 0 124.00 113.72 26.47 o 13 6 0 312.33 352.32 39.70 o 14 6 0 1.80 64.57 27.40 o 15 6 0 57.46 81.01 33.44 o 1 7 0 137.51 170.92 16.28 o 2 7 0 177.51 291.72 19.42 o 3 7 0 2223.80 2164.03 69.09 o 4 7 0 191.12 200.11 21.63 o 5 7 0 10.70 31.85 18.69 o 6 7 0 776.69 679.77 40.47 o 7 7 0 292.82 276.18 55.74 o 8 7 0 643.20 619.12 45.91 o 9 7 0 425.43 338.81 37.13 o 10 7 0 11.61 22.09 21.53 o 11 7 0 119.01 133.07 30.09 o 12 7 0 44.54 67.78 28.66 o 13 7 0 35.86 42.80 26.47 o 14 7 0 108.22 72.55 32.12 o 0 8 0 1060.90 1006.29 74.09 o 1 8 0 335.97 383.68 31.89 o 2 8 0 215.66 270.90 29.30 o 3 8 0 14.47 22.00 14.56 o 4 8 0 21.98 77.02 16.51 o 5 8 0 8.35 57.31 21.62 o 6 8 0 3.20 0.00 25.58 o 7 8 0 285.49 341.98 37.23 o 8 8 0 6.92 40.12 20.88 o 9 8 0 123.74 109.92 37.03 o 10 8 0 124.03 122.85 28.39 o 11 8 0 313.10 358.57 52.39 o 12 8 0 107.04 112.57 31.34 o 13 8 0 0.05 0.00 29.13 o 1 9 0 326.04 344.11 29.26 o 2 9 0 310.83 340.02 30.90 o 3 9 0 34.82 67.22 18.91 o 4 9 0 81.26 160.73 33.39 o 5 9 0 222.65 280.29 35.45 o 6 9 0 71.89 151.87 28.72 o 7 9 0 226.77 276.57 37.15 o 8 9 0 217.10 152.99 30.15 o 9 9 0 34.00 18.33 24.21 o 10 9 0 55.35 76.42 30.24 o 11 9 0 21.86 56.92 27.08 o 12 9 0 30.69 14.69 29.95 o 0 10 0 40.09 71.89 40.48 o 1 10 0 49.45 73.65 24.75 o 2 10 0 5.68 30.20 23.82 o 3 10 0 146.35 138.90 29.95 o 4 10 0 102.52 204.58 32.53 o 5 10 0 736.65 687.73 52.54 o 6 10 0 299.00 351.52 41.88 o 7 10 0 131.18 162.50 31.62 o 8 10 0 0.37 24.10 26.93 o 9 10 0 120.33 109.67 39.22 o 10 10 0 43.31 42.78 32.85 o 11 10 0 0.10 58.83 44.29 o 1 11 0 79.12 101.83 30.92 o 2 11 0 468.10 438.08 49.03 o 3 11 0 35.39 101.61 36.15 o 4 11 0 533.89 583.20 103.16 o 5 11 0 115.29 165.67 41.18 o 6 11 0 12.94 45.12 27.62 o 7 11 0 27.15 52.77 29.84 o 8 11 0 2.21 25.29 29.52 o 9 11 0 5.02 58.07 34.97 o 10 11 0 40.36 28.76 31.43 o 0 12 0 239.64 320.13 63.00 o 1 12 0 11.50 142.92 109.00 o 2 12 0 236.27 291.71 48.74 o 3 12 0 67.33 142.25 43.64 o 4 12 0 70.79 131.16 42.13 o 5 12 0 280.70 283.95 57.30 o 6 12 0 3.09 73.62 52.63 o 7 12 0 46.46 148.62 50.63 o 8 12 0 119.22 119.24 44.26 o 1 13 0 365.70 421.56 72.60 o 2 13 0 21.73 63.71 40.82 o 3 13 0 12.62 62.29 42.17 o 4 13 0 214.10 298.51 53.45 o 5 13 0 0.52 76.54 43.15 o -17 1 1 90.19 137.76 39.82 o -16 1 1 7.97 61.38 22.70 o -15 1 1 0.73 33.14 23.40 o -14 1 1 5.33 38.93 21.13 o -13 1 1 135.20 174.59 25.87 o -12 1 1 15.41 0.28 15.19 o -11 1 1 212.36 272.97 29.40 o -10 1 1 510.53 510.50 27.50 o -9 1 1 200.64 320.51 19.07 o -8 1 1 497.96 515.34 39.50 o -7 1 1 41.68 39.82 10.21 o -6 1 1 1112.21 1192.00 33.65 o -5 1 1 301.58 316.02 12.83 o -4 1 1 3946.71 4053.37 90.70 o -3 1 1 1971.18 2173.01 50.24 o -2 1 1 985.07 1063.81 25.84 o -1 1 1 1093.46 1092.42 25.70 o 0 1 1 862.04 863.02 34.05 o 1 1 1 436.67 452.30 21.21 o 2 1 1 2.44 9.62 2.77 o 3 1 1 3454.60 3469.77 77.95 o 4 1 1 4070.25 4265.70 104.41 o 5 1 1 323.22 346.77 25.74 o 6 1 1 1713.61 1832.82 47.94 o 7 1 1 7059.86 6904.32 169.42 o 8 1 1 469.10 528.39 29.60 o 9 1 1 1575.51 1432.18 69.87 o 10 1 1 503.06 535.11 30.10 o 11 1 1 2.43 31.09 15.93 o 12 1 1 0.45 45.08 19.06 o 13 1 1 36.40 55.60 21.25 o 14 1 1 0.08 8.54 29.35 o 15 1 1 50.47 81.13 49.40 o 16 1 1 19.27 77.84 27.68 o -17 2 1 1.48 42.97 31.66 o -16 2 1 251.12 295.96 44.41 o -15 2 1 0.77 8.13 26.27 o -14 2 1 186.14 232.27 35.52 o -13 2 1 12.70 20.07 19.10 o -12 2 1 164.72 176.47 25.50 o -11 2 1 525.95 499.31 33.54 o -10 2 1 161.34 214.45 22.44 o -9 2 1 346.38 336.10 27.62 o -8 2 1 39.51 67.03 12.67 o -7 2 1 2578.03 2630.65 74.18 o -6 2 1 1554.04 1506.01 46.41 o -5 2 1 2284.48 2380.05 65.11 o -4 2 1 1485.65 1547.33 38.75 o -3 2 1 1246.07 1302.25 32.79 o -2 2 1 25336.85 26435.90 611.43 o -1 2 1 1141.15 993.52 25.27 o 0 2 1 365.54 386.49 31.54 o 1 2 1 86.08 113.30 7.86 o 2 2 1 455.58 464.74 15.99 o 3 2 1 984.88 1020.34 27.30 o 4 2 1 1819.17 1895.36 51.07 o 5 2 1 98.96 110.11 11.94 o 6 2 1 2009.25 2072.05 60.61 o 7 2 1 256.69 339.81 23.17 o 8 2 1 234.21 275.11 23.94 o 9 2 1 1583.48 1499.26 52.06 o 10 2 1 59.24 47.86 14.84 o 11 2 1 31.26 44.70 15.76 o 12 2 1 0.19 3.62 16.07 o 13 2 1 85.97 100.50 23.96 o 14 2 1 73.31 83.69 24.33 o 15 2 1 88.96 128.70 55.53 o 16 2 1 117.41 142.91 36.83 o -16 3 1 162.55 164.28 38.45 o -15 3 1 248.20 312.68 44.03 o -14 3 1 342.82 255.29 40.78 o -13 3 1 12.60 42.71 23.04 o -12 3 1 212.97 232.20 29.33 o -11 3 1 30.25 56.45 17.66 o -10 3 1 582.80 566.96 30.66 o -9 3 1 24.60 57.67 13.12 o -8 3 1 24.45 57.47 13.21 o -7 3 1 2557.59 2339.97 68.30 o -6 3 1 1362.21 1396.29 44.19 o -5 3 1 1069.36 964.66 32.58 o -4 3 1 26.15 38.04 5.91 o -3 3 1 84.70 110.57 10.78 o -2 3 1 8308.93 8052.66 193.59 o -1 3 1 23.81 25.26 4.78 o 0 3 1 32244.25 29235.42 702.92 o 1 3 1 17449.11 17394.45 369.22 o 2 3 1 1123.53 1211.80 35.17 o 3 3 1 15.88 17.40 5.66 o 4 3 1 99.73 124.41 9.44 o 5 3 1 176.88 223.15 17.24 o 6 3 1 1234.22 1135.87 39.12 o 7 3 1 592.49 630.45 39.15 o 8 3 1 173.39 212.46 20.75 o 9 3 1 10.36 17.44 12.45 o 10 3 1 871.95 785.07 35.89 o 11 3 1 289.84 288.73 27.88 o 12 3 1 51.13 62.24 20.95 o 13 3 1 6.42 1.91 22.77 o 14 3 1 497.47 464.77 53.47 o 15 3 1 173.37 181.65 37.61 o 16 3 1 160.00 214.51 42.53 o -16 4 1 31.78 79.12 63.42 o -15 4 1 0.11 69.23 31.06 o -14 4 1 59.95 131.10 30.38 o -13 4 1 238.24 269.93 34.21 o -12 4 1 0.06 6.02 20.88 o -11 4 1 53.41 84.55 23.04 o -10 4 1 451.31 462.35 36.66 o -9 4 1 40.02 72.62 15.91 o -8 4 1 3244.55 2888.34 83.59 o -7 4 1 107.00 115.79 14.10 o -6 4 1 1556.45 1423.58 45.35 o -5 4 1 1234.66 1301.96 36.16 o -4 4 1 561.37 502.36 21.85 o -3 4 1 1383.64 1392.65 43.40 o -2 4 1 1.31 5.44 9.62 o -1 4 1 7323.55 7496.72 165.21 o 0 4 1 20.80 49.45 7.16 o 1 4 1 4957.69 4854.48 120.37 o 2 4 1 41.15 54.37 8.06 o 3 4 1 4214.64 4498.84 103.74 o 4 4 1 0.40 20.98 8.45 o 5 4 1 2473.48 2397.34 67.60 o 6 4 1 288.87 313.03 28.50 o 7 4 1 1072.99 1026.80 39.16 o 8 4 1 2.45 14.59 14.43 o 9 4 1 37.84 66.08 14.34 o 10 4 1 207.11 247.96 25.16 o 11 4 1 71.67 99.51 36.96 o 12 4 1 58.72 139.30 25.19 o 13 4 1 86.84 50.16 26.96 o 14 4 1 1.86 27.50 39.20 o 15 4 1 0.20 22.86 26.08 o 16 4 1 54.72 106.17 37.44 o -16 5 1 53.83 55.86 34.15 o -15 5 1 144.24 164.55 40.69 o -14 5 1 1.14 59.22 28.23 o -13 5 1 76.09 142.10 28.35 o -12 5 1 28.29 77.80 24.16 o -11 5 1 215.85 286.15 37.42 o -10 5 1 3.20 8.01 17.16 o -9 5 1 22.26 31.27 16.61 o -8 5 1 5.34 26.74 14.43 o -7 5 1 10.08 51.36 17.42 o -6 5 1 4.67 14.92 10.80 o -5 5 1 280.28 314.32 21.35 o -4 5 1 529.05 602.92 29.16 o -3 5 1 6656.80 6358.81 161.11 o -2 5 1 902.66 1083.14 32.08 o -1 5 1 242.15 308.70 19.01 o 0 5 1 13127.51 13511.52 292.73 o 1 5 1 27.43 39.04 8.56 o 2 5 1 110.47 104.87 11.49 o 3 5 1 255.58 342.08 19.08 o 4 5 1 707.18 687.29 27.99 o 5 5 1 4.54 25.45 8.26 o 6 5 1 2144.12 1890.69 59.13 o 7 5 1 2211.98 1678.46 65.48 o 8 5 1 7.29 2.59 16.52 o 9 5 1 1698.98 1344.86 59.28 o 10 5 1 14.09 32.84 18.88 o 11 5 1 315.81 328.98 41.90 o 12 5 1 48.26 26.68 30.72 o 13 5 1 182.46 218.18 33.46 o 14 5 1 19.77 121.69 44.69 o 15 5 1 5.85 81.64 65.63 o -15 6 1 104.01 154.69 35.64 o -14 6 1 43.37 52.05 28.22 o -13 6 1 12.59 5.62 23.69 o -12 6 1 3.37 30.86 35.86 o -11 6 1 201.67 179.88 36.36 o -10 6 1 0.92 14.37 21.15 o -9 6 1 226.66 192.85 32.09 o -8 6 1 10.59 19.76 16.32 o -7 6 1 154.28 214.54 26.75 o -6 6 1 13.46 35.84 14.79 o -5 6 1 193.66 232.32 19.54 o -4 6 1 0.70 17.29 10.60 o -3 6 1 1189.52 1031.92 39.37 o -2 6 1 301.74 264.12 19.72 o -1 6 1 245.02 322.04 17.72 o 0 6 1 265.95 299.48 18.01 o 1 6 1 1.74 13.65 8.19 o 2 6 1 119.38 147.91 14.38 o 3 6 1 39.18 75.83 13.14 o 4 6 1 127.19 185.03 23.09 o 5 6 1 213.70 321.10 32.78 o 6 6 1 62.66 101.55 20.41 o 7 6 1 161.19 177.53 25.78 o 8 6 1 354.39 330.00 35.16 o 9 6 1 299.91 269.14 32.73 o 10 6 1 83.29 92.74 26.71 o 11 6 1 127.86 128.09 27.41 o 12 6 1 691.33 572.12 54.85 o 13 6 1 54.00 65.12 54.51 o 14 6 1 3.76 22.88 29.13 o 15 6 1 13.26 47.60 33.96 o -14 7 1 19.04 36.86 31.03 o -13 7 1 47.20 90.91 31.27 o -12 7 1 41.02 93.38 35.17 o -11 7 1 18.24 47.36 23.43 o -10 7 1 216.40 237.14 32.88 o -9 7 1 162.38 144.92 26.89 o -8 7 1 352.55 344.30 36.06 o -7 7 1 577.23 532.29 43.24 o -6 7 1 406.68 415.77 37.65 o -5 7 1 729.19 645.92 31.98 o -4 7 1 115.51 123.02 24.27 o -3 7 1 147.38 166.40 25.69 o -2 7 1 540.06 629.66 25.53 o -1 7 1 1435.52 1373.79 42.79 o 0 7 1 3.17 8.92 9.69 o 1 7 1 450.38 465.84 24.74 o 2 7 1 794.08 720.86 28.51 o 3 7 1 539.89 570.34 36.54 o 4 7 1 497.14 443.20 31.02 o 5 7 1 1469.53 1351.13 67.77 o 6 7 1 127.47 147.01 24.20 o 7 7 1 286.62 312.54 33.95 o 8 7 1 454.87 460.44 41.23 o 9 7 1 14.53 13.99 20.40 o 10 7 1 9.14 43.83 22.97 o 11 7 1 47.67 47.72 24.80 o 12 7 1 7.20 44.12 24.83 o 13 7 1 50.19 88.83 30.82 o 14 7 1 8.33 65.40 31.21 o -14 8 1 94.01 163.77 40.45 o -13 8 1 41.38 105.68 32.54 o -12 8 1 102.33 87.38 29.53 o -11 8 1 317.35 246.09 35.98 o -10 8 1 200.01 203.79 33.31 o -9 8 1 413.09 400.17 53.69 o -8 8 1 31.83 90.32 25.66 o -7 8 1 248.00 282.30 44.12 o -6 8 1 890.87 722.56 47.07 o -5 8 1 163.61 200.48 32.80 o -4 8 1 781.42 720.08 36.54 o -3 8 1 99.00 79.03 17.39 o -2 8 1 411.03 389.24 31.17 o -1 8 1 851.35 772.58 51.37 o 0 8 1 1547.06 1370.54 45.13 o 1 8 1 0.18 51.61 12.83 o 2 8 1 190.92 295.29 41.63 o 3 8 1 57.24 69.20 17.88 o 4 8 1 1193.03 929.70 55.15 o 5 8 1 143.91 201.22 28.47 o 6 8 1 350.23 343.76 37.88 o 7 8 1 302.48 215.74 30.20 o 8 8 1 79.09 130.10 26.50 o 9 8 1 11.76 0.00 21.07 o 10 8 1 94.62 89.41 37.71 o 11 8 1 12.48 30.00 24.80 o 12 8 1 348.16 295.39 39.91 o 13 8 1 5.91 23.96 29.55 o -13 9 1 8.47 95.89 35.55 o -12 9 1 158.97 171.74 35.21 o -11 9 1 3.15 43.72 33.19 o -10 9 1 661.49 646.51 59.17 o -9 9 1 41.02 52.04 25.63 o -8 9 1 216.50 212.10 51.36 o -7 9 1 148.47 177.09 29.73 o -6 9 1 33.16 113.87 25.81 o -5 9 1 0.06 47.71 20.83 o -4 9 1 20.87 52.04 16.00 o -3 9 1 70.88 101.33 19.92 o -2 9 1 1095.44 1066.55 60.75 o -1 9 1 185.04 259.39 31.21 o 0 9 1 857.90 823.87 63.01 o 1 9 1 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