#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180971 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205125.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_2205125_Fobs loop_ _publ_author_name 'Dornhaus, Franz' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Diphenylphosphenium bromide ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o448 _journal_page_last o449 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.097 _cell_angle_gamma 90.000 _cell_length_a 16.7780 _cell_length_b 7.4093 _cell_length_c 9.8472 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8160 _cod_data_source_file nc6019Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa369 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.65 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 4 0 0 584.74 609.50 53.38 o 6 0 0 9419.75 9895.96 295.72 o 8 0 0 16452.29 17185.47 407.02 o 10 0 0 8.24 14.79 10.94 o 12 0 0 874.27 867.43 118.29 o 14 0 0 5564.16 5927.87 333.63 o 16 0 0 857.24 966.50 193.33 o 18 0 0 2.64 10.88 13.13 o 3 1 0 19573.12 18726.83 1292.60 o 5 1 0 4109.05 4623.17 136.22 o 7 1 0 140.81 152.21 9.31 o 9 1 0 34.05 36.68 7.93 o 11 1 0 1264.42 1262.35 107.68 o 13 1 0 385.04 394.08 40.28 o 15 1 0 15.57 16.58 8.39 o 17 1 0 551.79 539.29 51.26 o 19 1 0 79.32 91.89 13.90 o 0 2 0 23281.93 12826.88 3822.73 o 2 2 0 10627.71 7581.02 914.08 o 4 2 0 2668.51 2571.01 153.94 o 6 2 0 5449.81 4513.58 416.59 o 8 2 0 8776.92 8747.27 324.00 o 10 2 0 1184.79 1250.83 60.22 o 12 2 0 4768.71 4562.72 370.51 o 14 2 0 3756.35 3091.01 371.76 o 16 2 0 2174.68 2092.72 217.66 o 18 2 0 40.56 48.33 8.44 o 1 3 0 1625.04 1671.17 43.75 o 3 3 0 90.75 74.96 11.23 o 5 3 0 3270.50 3609.89 155.67 o 7 3 0 15.34 41.95 9.55 o 9 3 0 1011.89 959.60 70.42 o 11 3 0 323.18 370.38 14.22 o 13 3 0 1872.07 2006.69 128.98 o 15 3 0 954.32 1005.84 45.14 o 17 3 0 384.71 366.37 39.50 o 0 4 0 12234.51 6594.93 2535.34 o 2 4 0 4948.61 4899.90 278.68 o 4 4 0 860.53 988.50 56.93 o 6 4 0 2853.15 2609.37 128.15 o 8 4 0 5284.41 5958.50 210.49 o 10 4 0 520.83 595.37 38.38 o 12 4 0 3498.53 3627.93 237.04 o 14 4 0 2078.21 2054.07 142.89 o 16 4 0 1146.00 1006.85 134.27 o 1 5 0 43.53 46.39 9.18 o 3 5 0 2926.56 2644.31 152.67 o 5 5 0 1476.59 1466.20 89.09 o 7 5 0 0.29 6.60 8.74 o 9 5 0 144.02 144.47 9.68 o 11 5 0 497.93 532.66 30.53 o 13 5 0 95.22 105.50 10.12 o 15 5 0 43.03 49.64 8.09 o 0 6 0 11967.88 12142.39 442.13 o 2 6 0 1255.25 1257.93 45.93 o 4 6 0 55.55 57.61 8.41 o 6 6 0 2540.12 2633.23 132.74 o 8 6 0 3165.74 3066.84 240.60 o 10 6 0 20.56 25.60 8.01 o 12 6 0 310.50 387.90 28.85 o 14 6 0 1360.10 1306.71 153.30 o 1 7 0 10.47 21.99 8.20 o 3 7 0 1301.03 1300.79 70.43 o 5 7 0 538.18 543.97 40.32 o 7 7 0 6.01 13.90 8.36 o 9 7 0 28.83 39.88 7.81 o 11 7 0 295.02 301.78 31.02 o 0 8 0 1913.89 1907.82 80.95 o 2 8 0 683.07 667.62 28.26 o 4 8 0 120.17 142.57 7.92 o 6 8 0 726.44 730.82 43.03 o 8 8 0 948.16 926.78 80.47 o 1 9 0 86.30 103.62 9.79 o -20 0 1 1560.41 1659.35 171.21 o -18 0 1 405.58 435.30 88.62 o -16 0 1 94.44 89.34 10.10 o -14 0 1 5733.74 5987.59 490.82 o -12 0 1 7674.38 7510.02 953.39 o -10 0 1 2172.26 2036.77 336.25 o -8 0 1 9821.75 11109.52 516.80 o -6 0 1 10646.90 11274.35 592.32 o -4 0 1 540.26 475.83 52.77 o 2 0 1 5683.33 5285.41 451.90 o 4 0 1 2353.97 2319.53 230.30 o 6 0 1 9766.62 9586.95 700.32 o 8 0 1 22847.10 27581.75 2446.35 o 10 0 1 5192.52 5623.06 511.59 o 12 0 1 191.94 252.43 33.97 o 14 0 1 3776.66 4539.70 876.30 o 16 0 1 2559.64 2908.03 550.53 o 18 0 1 125.76 102.17 13.21 o -19 1 1 180.02 213.24 25.06 o -17 1 1 625.34 583.19 69.82 o -15 1 1 71.61 65.28 7.81 o -13 1 1 438.45 440.88 14.25 o -11 1 1 3251.06 3400.73 163.57 o -9 1 1 2278.30 2424.99 69.35 o -7 1 1 124.54 160.53 9.05 o -5 1 1 3743.87 3940.73 135.28 o -3 1 1 512.41 577.39 31.81 o 1 1 1 40.68 13.52 15.60 o 3 1 1 6321.43 6134.46 338.95 o 5 1 1 5659.81 6321.11 216.03 o 7 1 1 151.58 155.66 13.09 o 9 1 1 1161.63 1284.86 71.16 o 11 1 1 1634.78 1777.64 123.71 o 13 1 1 220.96 251.53 23.16 o 15 1 1 17.83 16.98 9.10 o 17 1 1 277.23 273.23 21.76 o 19 1 1 198.60 188.09 37.96 o -18 2 1 283.66 270.26 37.39 o -16 2 1 358.67 350.61 23.57 o -14 2 1 2103.15 2189.32 91.74 o -12 2 1 7064.87 7097.18 219.44 o -10 2 1 313.94 334.87 18.21 o -8 2 1 5953.09 4643.93 534.05 o -6 2 1 17935.72 17674.26 698.26 o -4 2 1 9994.96 8533.35 702.45 o -2 2 1 2165.36 2041.51 59.08 o 0 2 1 20557.81 16260.37 1353.05 o 2 2 1 24508.66 18782.07 2167.24 o 4 2 1 1138.06 1266.26 45.15 o 6 2 1 5757.10 5815.14 371.01 o 8 2 1 10871.78 10142.29 890.91 o 10 2 1 2959.11 3177.27 193.10 o 12 2 1 119.58 125.27 9.71 o 14 2 1 1762.09 1706.41 117.76 o 16 2 1 1350.19 1507.03 191.15 o 18 2 1 94.80 90.63 18.11 o -19 3 1 177.73 172.47 18.84 o -17 3 1 104.95 117.32 11.74 o -15 3 1 74.57 74.79 7.08 o -13 3 1 1517.61 1493.46 100.68 o -11 3 1 1033.78 1065.41 61.31 o -9 3 1 3248.95 3143.58 252.89 o -7 3 1 363.20 433.42 23.62 o -5 3 1 4144.06 3696.66 386.82 o -3 3 1 4920.72 4692.51 205.14 o -1 3 1 3563.97 3259.76 277.42 o 1 3 1 617.14 619.76 21.29 o 3 3 1 5494.24 4917.08 574.53 o 5 3 1 5875.15 6523.73 131.21 o 7 3 1 90.63 147.52 12.31 o 9 3 1 501.60 547.33 48.64 o 11 3 1 170.80 184.11 14.43 o 13 3 1 39.97 36.25 9.70 o 15 3 1 3.46 8.49 9.61 o 17 3 1 82.25 73.81 9.37 o -18 4 1 125.68 128.63 9.82 o -16 4 1 391.10 404.63 27.95 o -14 4 1 1556.72 1654.25 96.88 o -12 4 1 4146.33 3474.84 272.25 o -10 4 1 187.39 201.05 13.05 o -8 4 1 3142.70 3308.56 150.92 o -6 4 1 8591.65 8516.74 580.00 o -4 4 1 4910.13 5320.37 176.21 o -2 4 1 562.29 636.67 14.92 o 0 4 1 9134.99 8059.25 631.20 o 2 4 1 10387.31 8790.84 764.83 o 4 4 1 397.15 482.10 30.16 o 6 4 1 2983.91 3290.22 201.92 o 8 4 1 6347.32 6962.44 434.78 o 10 4 1 2199.45 2526.91 197.13 o 12 4 1 18.24 21.67 9.08 o 14 4 1 887.40 960.41 82.28 o 16 4 1 1022.59 1071.78 140.38 o -15 5 1 22.79 21.59 7.75 o -13 5 1 286.88 312.52 31.79 o -11 5 1 1283.60 1164.32 71.63 o -9 5 1 815.80 951.69 32.07 o -7 5 1 61.26 53.44 8.27 o -5 5 1 789.65 784.18 57.21 o -3 5 1 1337.67 1300.78 47.68 o -1 5 1 78.51 60.31 9.33 o 1 5 1 143.67 163.38 8.67 o 3 5 1 1944.88 1967.74 69.28 o 5 5 1 1640.92 1598.23 109.86 o 7 5 1 58.98 68.95 9.24 o 9 5 1 300.25 350.64 25.08 o 11 5 1 510.50 558.34 43.15 o 13 5 1 227.68 265.31 19.38 o 15 5 1 0.11 7.79 8.74 o -14 6 1 1488.30 1615.10 129.07 o -12 6 1 1525.04 1498.72 146.06 o -10 6 1 282.64 293.03 17.78 o -8 6 1 1509.21 1515.29 77.07 o -6 6 1 2789.92 2836.86 139.54 o -4 6 1 816.05 818.92 35.91 o -2 6 1 68.79 49.64 8.16 o 0 6 1 3450.62 3385.81 150.49 o 2 6 1 2291.43 2141.30 63.15 o 4 6 1 181.56 194.03 12.15 o 6 6 1 1433.37 1322.13 85.69 o 8 6 1 3569.50 3712.05 212.84 o 10 6 1 1164.30 1263.00 79.17 o 12 6 1 42.29 50.43 8.73 o 14 6 1 997.31 938.35 58.41 o -11 7 1 512.67 482.33 38.76 o -9 7 1 281.21 325.30 20.15 o -7 7 1 13.08 15.39 7.39 o -5 7 1 423.80 396.10 21.66 o -3 7 1 566.95 561.34 34.42 o -1 7 1 18.61 28.39 7.91 o 1 7 1 47.16 60.51 8.82 o 3 7 1 713.77 676.28 58.30 o 5 7 1 607.58 620.21 39.46 o 7 7 1 21.89 23.57 8.15 o 9 7 1 180.98 199.66 18.37 o 11 7 1 320.34 359.73 26.19 o -8 8 1 570.91 497.70 42.77 o -6 8 1 1225.39 1200.97 87.69 o -4 8 1 539.69 576.44 27.14 o -2 8 1 106.29 127.68 7.87 o 0 8 1 1345.79 1336.64 141.42 o 2 8 1 1307.49 1240.75 66.86 o 4 8 1 67.50 66.72 8.46 o 6 8 1 459.14 481.86 33.11 o 8 8 1 1038.44 1019.08 134.34 o -1 9 1 120.38 167.89 15.14 o 1 9 1 37.28 49.06 14.50 o -20 0 2 950.70 734.43 266.51 o -18 0 2 1843.08 1936.60 249.61 o -16 0 2 4.91 4.11 10.75 o -14 0 2 1349.66 1589.46 102.17 o -12 0 2 5820.80 6589.11 159.06 o -10 0 2 1214.62 947.50 218.09 o -8 0 2 31.49 37.10 11.52 o -6 0 2 36826.51 40939.55 1099.10 o -4 0 2 59853.10 64172.27 714.40 o -2 0 2 1166.05 1089.67 47.77 o 0 0 2 755.00 611.34 35.11 o 2 0 2 54475.78 43404.89 5538.42 o 4 0 2 766.14 617.65 54.19 o 6 0 2 661.17 626.76 46.14 o 8 0 2 2159.75 2046.64 101.03 o 10 0 2 7396.09 6994.69 764.87 o 12 0 2 62.75 60.97 12.50 o 14 0 2 518.70 502.04 68.14 o 16 0 2 1999.89 2027.75 49.02 o 18 0 2 238.92 253.47 15.58 o -19 1 2 498.83 455.81 49.93 o -17 1 2 975.34 906.01 91.84 o -15 1 2 433.05 444.23 17.82 o -13 1 2 721.66 752.24 21.60 o -11 1 2 3219.28 3350.59 79.38 o -9 1 2 4806.50 4475.67 294.09 o -7 1 2 431.20 487.46 10.64 o -5 1 2 304.44 264.94 11.46 o -3 1 2 14520.30 14140.51 666.72 o -1 1 2 22316.83 21573.48 984.45 o 1 1 2 5088.33 4937.93 104.31 o 3 1 2 1146.23 1004.73 66.20 o 5 1 2 1945.26 2089.43 33.61 o 7 1 2 334.90 334.01 20.40 o 9 1 2 1732.36 1684.51 100.83 o 11 1 2 1095.71 1053.24 35.57 o 13 1 2 554.57 614.35 50.70 o 15 1 2 6.49 12.19 9.95 o 17 1 2 99.24 88.70 14.39 o -18 2 2 2017.37 2045.21 167.32 o -16 2 2 188.24 194.83 9.44 o -14 2 2 2174.23 1969.67 200.17 o -12 2 2 3036.99 2756.03 97.57 o -10 2 2 2555.23 2385.75 97.62 o -8 2 2 833.45 841.76 38.64 o -6 2 2 11288.06 11910.69 268.49 o -4 2 2 8745.05 8126.68 231.88 o -2 2 2 1628.55 1640.05 107.42 o 0 2 2 6113.06 5118.54 302.81 o 2 2 2 9380.72 8848.66 373.85 o 4 2 2 5780.33 5631.14 347.12 o 6 2 2 1225.04 1442.82 101.98 o 8 2 2 6047.87 6277.46 282.64 o 10 2 2 6903.33 6937.39 283.47 o 12 2 2 1340.69 1404.54 158.97 o 14 2 2 2173.41 2334.15 114.76 o 16 2 2 1183.90 1215.19 32.53 o 18 2 2 609.10 729.13 26.36 o -19 3 2 257.34 290.20 31.30 o -17 3 2 1035.02 1058.49 48.44 o -15 3 2 250.07 203.15 16.78 o -13 3 2 1.98 10.58 7.93 o -11 3 2 4509.66 4496.55 146.39 o -9 3 2 1036.04 948.87 57.13 o -7 3 2 19.89 23.44 7.90 o -5 3 2 855.23 805.03 30.59 o -3 3 2 8709.65 7970.20 467.02 o -1 3 2 252.94 178.79 13.59 o 1 3 2 263.53 305.03 18.55 o 3 3 2 4889.43 5403.97 239.93 o 5 3 2 1005.14 965.86 29.81 o 7 3 2 1419.33 1577.12 111.66 o 9 3 2 600.68 664.04 41.25 o 11 3 2 4106.32 4511.78 371.95 o 13 3 2 291.85 343.60 30.58 o 15 3 2 362.02 358.79 29.25 o 17 3 2 452.94 422.05 84.43 o -18 4 2 1256.34 1152.59 137.40 o -16 4 2 213.06 205.03 22.24 o -14 4 2 1278.40 1168.89 71.28 o -12 4 2 1690.30 1595.93 80.73 o -10 4 2 1505.65 1496.33 119.20 o -8 4 2 712.24 715.58 32.60 o -6 4 2 7540.83 6478.06 531.22 o -4 4 2 4482.08 3500.88 301.79 o -2 4 2 523.79 575.66 29.03 o 0 4 2 2821.60 2666.59 120.69 o 2 4 2 5573.92 5240.23 362.17 o 4 4 2 2733.27 2819.39 115.05 o 6 4 2 791.40 830.67 50.89 o 8 4 2 3718.65 3988.22 190.64 o 10 4 2 4024.24 3815.02 357.02 o 12 4 2 564.75 639.27 32.71 o 14 4 2 1703.36 1727.97 182.54 o 16 4 2 745.47 868.56 82.31 o -17 5 2 300.80 265.32 21.15 o -15 5 2 186.57 171.82 10.02 o -13 5 2 138.42 155.14 10.31 o -11 5 2 1471.49 1479.86 96.92 o -9 5 2 1863.03 1968.21 87.09 o -7 5 2 120.91 126.19 8.95 o -5 5 2 673.74 619.20 30.73 o -3 5 2 3785.44 3594.61 173.69 o -1 5 2 2949.95 3047.48 111.35 o 1 5 2 354.17 385.15 29.26 o 3 5 2 806.47 867.07 54.93 o 5 5 2 1369.88 1503.49 106.99 o 7 5 2 182.14 202.58 17.47 o 9 5 2 707.24 812.69 50.59 o 11 5 2 736.34 618.81 40.20 o 13 5 2 218.38 235.53 25.06 o 15 5 2 11.25 17.39 10.05 o -14 6 2 320.27 310.95 28.96 o -12 6 2 1585.52 1572.79 141.85 o -10 6 2 447.04 496.37 23.28 o -8 6 2 110.71 119.71 7.86 o -6 6 2 4237.62 4155.82 230.67 o -4 6 2 4555.72 4427.17 267.06 o -2 6 2 109.27 112.80 8.20 o 0 6 2 604.08 606.92 38.88 o 2 6 2 5718.74 5352.88 247.48 o 4 6 2 601.86 630.51 38.29 o 6 6 2 109.04 131.48 9.61 o 8 6 2 1004.39 1110.04 105.19 o 10 6 2 1619.46 1681.15 134.46 o 12 6 2 13.10 17.65 8.51 o -13 7 2 91.34 91.27 12.15 o -11 7 2 477.02 492.19 41.42 o -9 7 2 806.88 788.96 51.63 o -7 7 2 68.14 72.42 7.25 o -5 7 2 133.17 141.56 11.44 o -3 7 2 1166.29 1164.40 58.70 o -1 7 2 1237.36 1184.93 57.94 o 1 7 2 136.48 150.31 9.49 o 3 7 2 275.34 294.29 24.90 o 5 7 2 534.29 597.43 40.99 o 7 7 2 86.06 92.06 7.90 o 9 7 2 223.08 253.77 32.01 o 11 7 2 145.17 189.98 37.15 o -8 8 2 63.23 74.60 7.30 o -6 8 2 1040.83 961.44 74.41 o -4 8 2 867.57 774.24 82.36 o -2 8 2 94.27 107.75 10.57 o 0 8 2 467.46 481.12 31.53 o 2 8 2 1145.24 1156.51 86.01 o 4 8 2 406.59 463.33 47.13 o 6 8 2 99.26 123.33 15.50 o -20 0 3 381.96 341.62 57.36 o -18 0 3 2416.85 2238.93 186.96 o -16 0 3 585.73 574.75 13.28 o -14 0 3 20.19 38.54 10.00 o -12 0 3 5885.99 6407.66 184.60 o -10 0 3 1733.04 1847.85 73.00 o -8 0 3 323.63 427.73 13.01 o -6 0 3 9774.22 11849.52 249.26 o -4 0 3 1917.60 2048.72 50.29 o -2 0 3 54.00 73.35 22.48 o 0 0 3 2577.43 2627.66 131.49 o 2 0 3 43786.04 40673.65 2795.80 o 4 0 3 9867.99 9631.59 512.81 o 6 0 3 1289.57 1376.38 75.85 o 8 0 3 1444.24 1578.46 117.70 o 10 0 3 7896.61 8118.85 263.18 o 12 0 3 1204.20 967.08 433.35 o 14 0 3 6.32 9.11 17.07 o 16 0 3 1683.33 1476.91 373.34 o -19 1 3 563.11 520.66 40.92 o 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