#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208896.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_2208896_Fobs loop_ _publ_author_name 'Benito-Garagorri, David' 'Kirchner, Karl' 'Mereiter, Kurt' _publ_section_title ; Tetraphenylphosphonium acetonitriletribromoferrate(II) ; _journal_coeditor_code HB2039 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1136 _journal_page_last m1138 _journal_volume 62 _journal_year 2006 _space_group_IT_number 40 _symmetry_space_group_name_Hall 'A 2 -2a' _symmetry_space_group_name_H-M 'A m a 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.3226 _cell_length_b 16.5842 _cell_length_c 7.2972 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 846amj1(DG) in Ama2, [PPh4][FeBr3(CH3CN)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.99 _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, z' '-x+1/2, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, 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 0 0 -8 893.53 709.87 82.18 o 2 0 -8 11.58 4.86 36.36 o 4 0 -8 60.68 159.40 49.71 o 6 0 -8 541.02 516.36 85.34 o 8 0 -8 159.49 116.28 81.60 o 10 0 -8 11.21 84.95 90.61 o 0 2 -8 341.76 321.15 75.28 o 1 2 -8 65.30 10.10 67.43 o 2 2 -8 45.26 -19.14 32.39 o 3 2 -8 77.88 43.01 43.30 o 4 2 -8 178.10 226.84 38.09 o 5 2 -8 216.00 199.69 41.07 o 6 2 -8 84.09 75.71 43.04 o 7 2 -8 52.21 59.45 42.84 o 8 2 -8 65.67 116.49 46.96 o 9 2 -8 51.78 60.22 45.40 o 0 4 -8 187.14 194.05 77.20 o 1 4 -8 44.74 51.80 51.81 o 2 4 -8 262.66 241.49 76.38 o 3 4 -8 10.63 14.49 39.54 o 4 4 -8 253.83 300.37 48.85 o 5 4 -8 41.30 63.14 43.12 o 6 4 -8 467.27 565.61 46.15 o 7 4 -8 34.28 48.41 43.44 o 8 4 -8 81.03 59.58 49.24 o 0 6 -8 256.58 215.79 75.28 o 1 6 -8 319.05 273.84 57.26 o 2 6 -8 79.08 67.28 53.30 o 3 6 -8 108.13 60.81 57.01 o 4 6 -8 347.30 350.41 61.35 o 5 6 -8 30.17 1.66 45.25 o 6 6 -8 90.86 78.64 50.17 o 0 1 -7 1264.86 1186.45 43.07 o 1 1 -7 799.55 760.02 25.70 o 2 1 -7 822.41 765.77 32.35 o 3 1 -7 753.46 766.70 31.61 o 4 1 -7 827.89 833.54 36.12 o 5 1 -7 1740.87 1626.83 49.94 o 6 1 -7 230.92 214.58 31.96 o 7 1 -7 980.85 824.98 42.01 o 8 1 -7 84.77 75.82 38.48 o 9 1 -7 287.55 228.31 43.45 o 10 1 -7 213.16 233.22 44.11 o 11 1 -7 304.11 349.47 48.29 o 12 1 -7 313.62 292.05 57.14 o 13 1 -7 275.12 366.80 55.26 o 14 1 -7 133.88 76.93 50.75 o 15 1 -7 351.29 438.35 177.10 o 0 3 -7 1461.09 1335.93 66.67 o 1 3 -7 188.26 188.52 36.58 o 2 3 -7 726.29 663.86 38.03 o 3 3 -7 114.66 130.47 32.18 o 4 3 -7 413.75 433.11 36.31 o 5 3 -7 671.15 689.70 40.78 o 6 3 -7 305.31 303.89 37.85 o 7 3 -7 223.36 173.57 40.69 o 8 3 -7 575.37 601.10 52.46 o 9 3 -7 10.28 32.24 41.71 o 10 3 -7 524.39 576.24 51.65 o 11 3 -7 145.17 61.56 47.47 o 12 3 -7 305.06 260.55 53.05 o 13 3 -7 18.23 26.63 52.24 o 14 3 -7 256.96 113.62 62.08 o 15 3 -7 148.39 308.37 57.13 o 0 5 -7 1404.36 1333.65 69.90 o 1 5 -7 200.88 251.61 39.18 o 2 5 -7 230.22 293.47 41.76 o 3 5 -7 225.83 179.21 40.51 o 4 5 -7 262.64 357.53 42.65 o 5 5 -7 367.60 487.46 73.74 o 6 5 -7 294.06 275.74 38.42 o 7 5 -7 251.29 312.52 38.82 o 8 5 -7 213.64 232.86 47.58 o 9 5 -7 104.44 36.24 50.04 o 10 5 -7 271.63 368.20 53.89 o 11 5 -7 91.05 57.60 47.53 o 12 5 -7 480.57 532.33 60.18 o 13 5 -7 113.92 48.82 55.46 o 14 5 -7 98.37 59.36 67.20 o 0 7 -7 130.32 108.52 74.32 o 1 7 -7 150.71 262.96 41.91 o 2 7 -7 487.57 518.03 48.11 o 3 7 -7 338.75 377.72 44.97 o 4 7 -7 28.44 52.96 43.13 o 5 7 -7 348.18 423.85 50.67 o 6 7 -7 23.35 -41.87 44.06 o 7 7 -7 152.07 58.40 46.70 o 8 7 -7 3.10 -8.26 45.36 o 9 7 -7 143.99 208.73 107.03 o 10 7 -7 322.26 433.68 71.78 o 11 7 -7 132.53 107.23 63.19 o 12 7 -7 63.49 155.73 67.89 o 0 9 -7 1053.72 900.69 97.70 o 1 9 -7 27.53 47.37 69.49 o 2 9 -7 74.77 97.28 43.86 o 3 9 -7 2.78 33.31 42.51 o 4 9 -7 220.09 314.44 51.66 o 5 9 -7 25.13 1.82 46.74 o 6 9 -7 66.02 45.82 66.67 o 7 9 -7 55.35 53.40 58.12 o 8 9 -7 245.29 259.91 56.94 o 9 9 -7 105.65 95.87 52.93 o 0 11 -7 5.43 110.53 87.83 o 1 11 -7 77.86 79.22 59.22 o 2 11 -7 341.69 379.83 63.11 o 3 11 -7 76.90 57.05 74.18 o 4 11 -7 53.83 63.61 48.00 o 5 11 -7 39.45 60.54 52.74 o 0 0 -6 591.80 505.45 69.83 o 2 0 -6 2464.49 2039.43 52.82 o 4 0 -6 6729.23 6080.48 141.58 o 6 0 -6 10746.23 9292.30 481.45 o 8 0 -6 1783.29 1362.97 106.62 o 10 0 -6 795.56 820.33 58.92 o 12 0 -6 468.79 484.78 53.76 o 14 0 -6 1028.20 1232.47 76.57 o 16 0 -6 1971.08 2253.44 104.85 o 18 0 -6 654.34 600.18 111.40 o 0 2 -6 1355.84 1123.06 52.08 o 1 2 -6 2721.42 2422.60 41.56 o 2 2 -6 1376.09 1231.95 30.96 o 3 2 -6 2110.65 1832.53 40.44 o 4 2 -6 4060.69 3668.75 72.91 o 5 2 -6 864.89 808.34 33.72 o 6 2 -6 3333.75 2640.68 59.98 o 7 2 -6 526.05 502.76 33.79 o 8 2 -6 2418.32 1900.68 56.47 o 9 2 -6 1625.64 1466.48 50.95 o 10 2 -6 190.64 129.96 40.70 o 11 2 -6 1239.40 1149.37 113.57 o 12 2 -6 349.05 334.47 46.83 o 13 2 -6 854.16 763.05 55.56 o 14 2 -6 1090.51 1239.42 66.69 o 15 2 -6 353.29 351.54 55.95 o 16 2 -6 598.30 584.49 58.90 o 17 2 -6 67.72 58.09 53.47 o 18 2 -6 432.20 332.51 56.46 o 0 4 -6 535.63 515.33 42.94 o 1 4 -6 4017.67 3244.79 98.45 o 2 4 -6 855.35 800.04 36.28 o 3 4 -6 1790.82 1493.80 72.04 o 4 4 -6 1604.73 1331.94 47.07 o 5 4 -6 1185.19 1070.15 44.96 o 6 4 -6 416.63 408.16 34.49 o 7 4 -6 1120.56 1108.10 48.41 o 8 4 -6 407.77 323.43 41.79 o 9 4 -6 1404.48 1236.69 67.21 o 10 4 -6 278.37 382.94 58.90 o 11 4 -6 1341.17 1246.89 64.93 o 12 4 -6 384.41 375.85 48.40 o 13 4 -6 1118.76 1029.22 65.47 o 14 4 -6 7.28 -23.59 45.45 o 15 4 -6 657.03 533.90 57.10 o 16 4 -6 357.28 391.96 59.51 o 17 4 -6 143.76 20.07 53.45 o 18 4 -6 51.95 2.97 55.73 o 0 6 -6 2077.17 1871.37 91.15 o 1 6 -6 1871.40 1677.54 51.56 o 2 6 -6 496.65 486.55 40.73 o 3 6 -6 679.47 540.64 42.17 o 4 6 -6 481.36 440.67 44.93 o 5 6 -6 32.77 44.93 36.37 o 6 6 -6 239.70 217.35 39.92 o 7 6 -6 70.37 50.79 38.88 o 8 6 -6 365.14 454.28 41.40 o 9 6 -6 337.06 431.15 47.75 o 10 6 -6 887.41 986.93 61.48 o 11 6 -6 1469.53 1318.81 68.93 o 12 6 -6 406.21 304.52 49.83 o 13 6 -6 497.96 386.19 55.70 o 14 6 -6 316.77 315.10 53.47 o 15 6 -6 34.59 -4.39 49.88 o 16 6 -6 5.40 -46.60 78.84 o 17 6 -6 4.83 -15.46 54.36 o 0 8 -6 831.74 783.24 67.00 o 1 8 -6 961.10 887.81 41.60 o 2 8 -6 623.66 620.23 47.62 o 3 8 -6 9.37 41.73 38.20 o 4 8 -6 165.39 82.69 39.56 o 5 8 -6 81.71 -20.24 36.86 o 6 8 -6 303.36 320.15 44.75 o 7 8 -6 206.53 179.61 42.77 o 8 8 -6 397.50 402.01 49.47 o 9 8 -6 379.35 543.78 55.26 o 10 8 -6 512.21 617.37 71.80 o 11 8 -6 433.22 455.24 66.86 o 12 8 -6 179.75 205.09 59.97 o 13 8 -6 55.34 40.28 109.47 o 14 8 -6 55.76 147.40 148.89 o 15 8 -6 10.25 36.11 70.13 o 0 10 -6 254.86 168.01 50.42 o 1 10 -6 138.03 175.46 42.17 o 2 10 -6 225.97 205.84 42.66 o 3 10 -6 54.68 121.16 54.56 o 4 10 -6 558.33 593.57 52.66 o 5 10 -6 231.97 182.16 56.14 o 6 10 -6 233.25 211.41 58.00 o 7 10 -6 126.39 109.14 44.77 o 8 10 -6 432.25 397.66 52.79 o 9 10 -6 36.52 167.03 48.16 o 10 10 -6 202.10 251.25 55.76 o 11 10 -6 158.08 146.80 72.27 o 12 10 -6 133.01 186.33 70.42 o 13 10 -6 89.28 29.31 68.45 o 0 12 -6 22.09 44.06 83.14 o 1 12 -6 7.07 44.36 44.30 o 2 12 -6 207.71 179.25 56.61 o 3 12 -6 144.05 197.39 47.28 o 4 12 -6 92.98 80.63 49.65 o 5 12 -6 171.55 174.04 64.29 o 6 12 -6 309.09 255.94 88.94 o 7 12 -6 44.89 -24.82 51.33 o 8 12 -6 50.09 -21.70 49.04 o 9 12 -6 4.13 58.21 51.22 o 10 12 -6 104.76 125.03 52.80 o 0 14 -6 52.97 -67.14 85.82 o 1 14 -6 5.73 -56.46 56.46 o 2 14 -6 62.93 36.96 63.87 o 3 14 -6 28.12 -42.97 48.30 o 0 1 -5 224.44 218.18 20.70 o 1 1 -5 5490.09 4845.52 67.95 o 2 1 -5 50.64 64.97 13.26 o 3 1 -5 147.04 128.57 14.08 o 4 1 -5 1051.84 957.08 31.44 o 5 1 -5 1605.70 1475.21 34.25 o 6 1 -5 651.30 645.57 31.40 o 7 1 -5 936.98 772.07 34.02 o 8 1 -5 2136.15 1859.84 54.08 o 9 1 -5 1649.38 1775.78 52.41 o 10 1 -5 34.02 -6.31 25.82 o 11 1 -5 1772.98 1663.42 53.57 o 12 1 -5 80.49 106.34 29.89 o 13 1 -5 513.66 362.35 35.48 o 14 1 -5 97.36 80.26 36.62 o 15 1 -5 76.64 53.77 35.55 o 16 1 -5 425.24 416.92 42.01 o 17 1 -5 442.34 536.80 44.09 o 18 1 -5 212.82 249.33 41.20 o 19 1 -5 4.09 -34.80 40.71 o 20 1 -5 233.29 151.95 73.13 o 21 1 -5 227.47 428.40 63.00 o 0 3 -5 450.18 457.66 24.56 o 1 3 -5 886.55 782.99 22.64 o 2 3 -5 281.34 261.02 18.81 o 3 3 -5 1155.59 1119.52 29.53 o 4 3 -5 1183.65 1153.11 30.33 o 5 3 -5 5904.81 5423.06 88.25 o 6 3 -5 3780.29 3401.16 69.96 o 7 3 -5 2695.87 2416.15 54.81 o 8 3 -5 102.09 67.39 25.19 o 9 3 -5 596.41 610.64 40.49 o 10 3 -5 432.14 402.81 54.39 o 11 3 -5 1083.84 942.79 41.35 o 12 3 -5 152.79 126.69 38.69 o 13 3 -5 233.12 339.71 44.08 o 14 3 -5 159.25 248.81 54.92 o 15 3 -5 787.30 920.77 57.35 o 16 3 -5 501.66 566.27 77.44 o 17 3 -5 619.62 617.71 63.82 o 18 3 -5 315.46 347.60 56.16 o 19 3 -5 212.76 281.02 56.38 o 20 3 -5 41.29 -2.85 51.46 o 21 3 -5 11.97 28.53 65.86 o 0 5 -5 668.06 546.24 57.47 o 1 5 -5 273.50 271.73 30.53 o 2 5 -5 4168.67 3845.82 72.56 o 3 5 -5 2339.15 2177.45 54.93 o 4 5 -5 1575.59 1454.94 53.00 o 5 5 -5 3796.54 3555.77 81.64 o 6 5 -5 1850.44 1535.17 50.66 o 7 5 -5 1682.40 1462.37 48.87 o 8 5 -5 996.59 711.76 40.80 o 9 5 -5 110.23 83.39 35.68 o 10 5 -5 1742.00 1694.15 66.75 o 11 5 -5 246.86 219.13 40.13 o 12 5 -5 558.65 534.60 47.85 o 13 5 -5 266.54 293.92 47.05 o 14 5 -5 635.16 587.11 54.14 o 15 5 -5 930.93 1092.95 64.74 o 16 5 -5 223.80 183.57 84.22 o 17 5 -5 369.01 388.74 55.57 o 18 5 -5 122.06 11.40 51.13 o 19 5 -5 109.81 -6.66 50.85 o 20 5 -5 20.71 4.44 56.01 o 0 7 -5 8229.07 7242.95 298.12 o 1 7 -5 471.54 420.19 44.70 o 2 7 -5 1247.49 1124.00 53.36 o 3 7 -5 1480.75 1389.94 45.75 o 4 7 -5 1838.02 1542.77 139.82 o 5 7 -5 1244.83 1173.50 80.12 o 6 7 -5 373.43 330.76 40.02 o 7 7 -5 741.03 686.01 49.31 o 8 7 -5 2125.76 2286.93 105.51 o 9 7 -5 42.31 -3.09 53.97 o 10 7 -5 647.63 659.91 107.09 o 11 7 -5 531.63 505.98 64.94 o 12 7 -5 2648.70 2304.67 163.30 o 13 7 -5 109.78 103.05 47.00 o 14 7 -5 211.87 144.23 49.59 o 15 7 -5 997.89 1064.47 73.08 o 16 7 -5 466.99 451.78 57.37 o 17 7 -5 57.38 84.92 52.85 o 18 7 -5 37.07 -46.63 54.86 o 19 7 -5 3.58 -54.53 54.53 o 0 9 -5 3802.52 3219.36 109.14 o 1 9 -5 334.34 358.56 35.12 o 2 9 -5 3276.51 2922.06 73.57 o 3 9 -5 886.20 826.92 48.65 o 4 9 -5 406.41 351.21 39.96 o 5 9 -5 14.55 25.40 36.42 o 6 9 -5 520.19 568.97 47.13 o 7 9 -5 546.13 534.55 49.30 o 8 9 -5 447.68 514.79 47.32 o 9 9 -5 651.75 653.69 52.10 o 10 9 -5 2407.09 2414.76 84.07 o 11 9 -5 348.13 319.95 66.67 o 12 9 -5 1243.74 1273.92 85.10 o 13 9 -5 432.09 389.21 67.73 o 14 9 -5 857.15 816.04 79.62 o 15 9 -5 84.31 22.75 67.00 o 16 9 -5 7.85 -23.68 65.54 o 17 9 -5 69.58 145.33 72.76 o 18 9 -5 170.46 140.95 114.74 o 0 11 -5 1097.50 978.49 63.30 o 1 11 -5 704.03 707.48 41.98 o 2 11 -5 167.82 146.02 37.48 o 3 11 -5 765.55 704.69 51.65 o 4 11 -5 58.95 89.60 42.11 o 5 11 -5 539.84 461.90 53.56 o 6 11 -5 544.68 559.44 53.84 o 7 11 -5 1358.00 1323.28 66.13 o 8 11 -5 399.65 466.18 51.22 o 9 11 -5 473.32 405.07 49.67 o 10 11 -5 286.41 319.44 62.76 o 11 11 -5 853.25 907.35 313.60 o 12 11 -5 516.79 526.09 72.33 o 13 11 -5 79.12 36.38 67.98 o 14 11 -5 102.46 40.07 63.18 o 15 11 -5 46.60 174.20 68.10 o 0 13 -5 104.59 72.75 50.31 o 1 13 -5 283.58 313.65 38.67 o 2 13 -5 100.51 132.81 41.98 o 3 13 -5 159.51 102.90 44.75 o 4 13 -5 734.11 828.64 68.07 o 5 13 -5 458.49 485.33 53.26 o 6 13 -5 33.53 -4.65 44.57 o 7 13 -5 586.30 694.93 59.20 o 8 13 -5 160.12 139.06 49.32 o 9 13 -5 281.51 225.68 50.76 o 10 13 -5 170.66 284.21 53.89 o 11 13 -5 101.63 155.44 68.39 o 12 13 -5 101.55 197.88 69.74 o 0 15 -5 42.01 88.43 54.45 o 1 15 -5 9.42 15.13 64.02 o 2 15 -5 358.76 408.61 51.23 o 3 15 -5 142.97 163.97 51.68 o 4 15 -5 21.58 29.08 48.58 o 5 15 -5 93.25 91.33 48.84 o 6 15 -5 269.00 281.78 52.50 o 7 15 -5 90.74 105.29 52.25 o 0 0 -4 9.50 5.08 25.33 o 2 0 -4 929.19 782.75 26.31 o 4 0 -4 21267.16 20068.06 358.89 o 6 0 -4 29865.12 27164.76 686.61 o 8 0 -4 4567.76 3855.49 117.01 o 10 0 -4 174.92 109.47 35.18 o 12 0 -4 643.39 655.30 62.98 o 14 0 -4 3863.23 3305.59 112.67 o 16 0 -4 3394.00 3303.26 201.16 o 18 0 -4 1294.54 1161.27 76.84 o 20 0 -4 208.45 179.39 87.26 o 22 0 -4 213.44 62.96 63.93 o 0 2 -4 3599.48 3505.61 70.87 o 1 2 -4 9515.65 8839.92 115.36 o 2 2 -4 1459.95 1251.17 26.27 o 3 2 -4 2849.40 2572.69 45.66 o 4 2 -4 19172.37 17995.65 264.10 o 5 2 -4 2113.25 1943.89 43.74 o 6 2 -4 8674.15 7823.27 120.64 o 7 2 -4 8.21 3.40 20.14 o 8 2 -4 3463.60 2993.46 83.31 o 9 2 -4 5711.16 5108.81 129.33 o 10 2 -4 2573.02 2564.14 63.07 o 11 2 -4 2838.04 2381.81 62.06 o 12 2 -4 188.04 207.02 28.88 o 13 2 -4 1608.76 1343.48 61.96 o 14 2 -4 792.81 863.86 41.19 o 15 2 -4 254.29 218.38 34.49 o 16 2 -4 2962.82 2991.07 118.05 o 17 2 -4 459.41 381.63 39.60 o 18 2 -4 548.07 490.18 42.80 o 19 2 -4 61.61 66.89 39.06 o 20 2 -4 126.35 20.35 41.04 o 21 2 -4 279.37 338.21 46.31 o 22 2 -4 327.06 411.08 105.88 o 23 2 -4 139.06 179.53 57.05 o 0 4 -4 12280.93 10782.98 281.09 o 1 4 -4 11097.64 9994.89 164.81 o 2 4 -4 488.44 459.78 20.55 o 3 4 -4 3013.16 2589.07 46.69 o 4 4 -4 2602.33 2441.95 59.90 o 5 4 -4 57.50 75.55 14.56 o 6 4 -4 2389.03 2305.96 46.08 o 7 4 -4 415.08 485.11 23.60 o 8 4 -4 2278.23 2167.32 55.14 o 9 4 -4 1341.74 1317.35 43.20 o 10 4 -4 755.07 815.21 53.74 o 11 4 -4 6603.93 5690.84 133.41 o 12 4 -4 4417.75 4177.17 93.14 o 13 4 -4 1811.70 1430.97 50.18 o 14 4 -4 296.84 337.49 45.16 o 15 4 -4 1020.47 972.64 56.47 o 16 4 -4 184.85 156.02 45.85 o 17 4 -4 302.02 404.16 49.08 o 18 4 -4 324.93 248.23 50.97 o 19 4 -4 207.44 284.35 49.83 o 20 4 -4 596.06 741.66 61.65 o 21 4 -4 231.63 252.47 55.23 o 22 4 -4 23.09 -0.39 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