#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016427.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_2016427_Fobs loop_ _publ_author_name 'Weigand, Jan J.' 'Decken, Andreas' 'Burford, Neil' _publ_section_title ; Hexaphenylhexaphosphinane benzene solvate ; _journal_coeditor_code GA3071 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o64 _journal_page_last o66 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.5330 _cell_length_b 12.5330 _cell_length_c 20.7630 _exptl_crystal_F_000 1134.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file ga3071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NB in R-3 R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 127.83 101.26 4.29 o 0 3 0 5542.04 5759.02 108.96 o -2 4 0 32895.50 31940.60 1196.17 o -4 5 0 9233.68 9424.36 325.09 o -1 5 0 6349.65 6611.41 177.52 o -3 6 0 2641.36 3024.74 57.87 o 0 6 0 0.95 2.01 2.48 o -5 7 0 41263.69 41888.90 804.39 o -2 7 0 2981.37 3045.85 84.08 o -7 8 0 4099.58 3877.75 114.60 o -4 8 0 1375.73 1366.07 26.22 o -1 8 0 2561.71 2487.35 60.93 o -6 9 0 2323.40 2347.53 108.94 o -3 9 0 9068.08 8918.39 169.80 o 0 9 0 568.14 618.62 18.41 o -8 10 0 2551.01 2573.56 70.41 o -5 10 0 437.85 481.13 12.11 o -2 10 0 1291.25 1256.31 43.28 o -10 11 0 3137.70 3248.27 84.91 o -7 11 0 2940.06 2911.17 74.55 o -4 11 0 765.94 836.86 25.18 o -1 11 0 839.07 799.18 40.45 o -9 12 0 5313.07 5372.47 148.58 o -6 12 0 365.25 343.02 14.83 o -3 12 0 3490.74 3506.83 125.31 o 0 12 0 196.51 196.04 15.02 o -11 13 0 304.10 321.16 18.48 o -8 13 0 27.55 41.93 7.25 o -5 13 0 3230.48 3445.68 106.97 o -2 13 0 60.61 38.53 9.02 o -13 14 0 102.28 87.08 13.39 o -10 14 0 1705.05 1689.44 43.85 o -7 14 0 654.24 653.29 23.87 o -4 14 0 1211.49 1239.60 45.88 o -1 14 0 151.81 148.37 15.05 o -12 15 0 1253.52 1353.02 51.02 o -9 15 0 97.18 108.60 11.86 o -6 15 0 564.42 567.62 22.36 o -8 16 0 676.66 728.45 31.60 o -1 1 1 6128.67 6998.38 171.15 o -3 2 1 92279.64 92130.35 2249.27 o 0 2 1 2786.99 2848.47 52.87 o -5 3 1 18857.36 20098.21 486.29 o -2 3 1 16675.83 15314.31 801.37 o 1 3 1 13192.93 14322.92 300.61 o -7 4 1 1964.07 2294.39 37.16 o -4 4 1 10114.42 10411.01 252.13 o -1 4 1 2775.97 2958.79 50.15 o 2 4 1 9558.00 9823.39 289.16 o -9 5 1 2106.34 1927.74 36.44 o -6 5 1 640.72 793.65 25.69 o -3 5 1 1654.70 1940.33 39.71 o 0 5 1 303.91 336.43 8.82 o 3 5 1 401.69 367.55 10.66 o -11 6 1 61.57 65.89 6.81 o -8 6 1 4.36 20.47 7.16 o -5 6 1 15557.97 15590.13 560.76 o -2 6 1 21.82 73.39 9.97 o 1 6 1 7290.44 7187.44 160.97 o 4 6 1 7742.84 8290.41 163.35 o -13 7 1 199.85 209.47 12.98 o -10 7 1 183.35 180.54 9.14 o -7 7 1 2953.08 2826.67 74.61 o -4 7 1 132.51 161.72 6.37 o -1 7 1 92.91 106.71 14.68 o 2 7 1 4460.28 4345.99 87.53 o 5 7 1 7587.41 7776.39 194.82 o -15 8 1 27.44 12.46 7.89 o -12 8 1 2043.19 2071.16 60.23 o -9 8 1 833.91 897.67 21.10 o -6 8 1 18481.26 18262.51 505.36 o -3 8 1 2121.32 2090.13 55.64 o 0 8 1 21.77 23.51 4.39 o 3 8 1 519.33 556.30 15.96 o 6 8 1 580.02 505.89 20.31 o -14 9 1 2679.93 2844.02 77.41 o -11 9 1 52.03 40.45 7.88 o -8 9 1 4398.97 4234.58 165.36 o -5 9 1 19.37 15.72 4.39 o -2 9 1 8998.29 8722.80 258.68 o 1 9 1 395.92 412.53 14.24 o 4 9 1 32.35 38.79 9.23 o 7 9 1 317.92 319.61 19.40 o -16 10 1 717.91 655.07 47.93 o -13 10 1 1940.56 1863.47 63.27 o -10 10 1 2062.21 2134.96 57.28 o -7 10 1 4388.14 4467.82 103.27 o -4 10 1 974.07 988.77 22.59 o -1 10 1 861.49 820.26 36.64 o 2 10 1 6.80 -7.91 5.97 o 5 10 1 39.44 60.03 11.76 o -15 11 1 143.65 148.33 15.91 o -12 11 1 0.70 -9.46 6.31 o -9 11 1 451.15 449.62 15.48 o -6 11 1 823.96 768.64 30.07 o -3 11 1 1165.39 1159.03 41.07 o 0 11 1 1584.00 1622.12 55.74 o 3 11 1 2979.49 3080.57 99.92 o -14 12 1 632.06 645.72 37.47 o -11 12 1 71.36 59.26 8.14 o -8 12 1 166.81 154.33 9.19 o -5 12 1 216.54 246.73 12.72 o -2 12 1 419.16 406.18 19.88 o 1 12 1 18.30 0.60 8.36 o -13 13 1 269.23 260.32 17.40 o -10 13 1 655.80 685.10 21.76 o -7 13 1 1814.37 1908.24 53.91 o -4 13 1 6063.70 5792.88 200.50 o -1 13 1 475.00 470.44 23.11 o -12 14 1 333.44 364.57 20.80 o -9 14 1 0.02 -8.16 7.71 o -6 14 1 295.35 251.59 13.79 o -3 14 1 73.56 74.09 12.08 o 0 14 1 699.69 677.92 37.50 o -11 15 1 2465.43 2626.66 105.91 o -8 15 1 154.03 160.05 21.56 o -5 15 1 170.78 162.32 14.83 o -10 16 1 22.06 -6.24 11.86 o -7 16 1 117.76 104.52 13.64 o 0 1 2 11436.27 11695.44 307.54 o -2 2 2 9134.61 9004.25 253.66 o 1 2 2 17077.74 16535.04 615.80 o -4 3 2 26550.25 28209.37 431.14 o -1 3 2 6557.46 6386.41 124.56 o 2 3 2 2145.69 2085.43 60.38 o -6 4 2 1022.54 978.41 20.67 o -3 4 2 2141.07 2509.15 46.29 o 0 4 2 7787.10 7864.68 162.58 o 3 4 2 0.91 12.01 2.92 o -8 5 2 0.68 16.15 3.85 o -5 5 2 2102.02 2450.05 42.87 o -2 5 2 655.88 744.55 18.65 o 1 5 2 283.57 161.52 5.55 o 4 5 2 430.41 479.60 13.10 o -10 6 2 23.42 21.03 5.64 o -7 6 2 39.80 64.94 5.54 o -4 6 2 155.52 257.03 7.28 o -1 6 2 66.92 88.18 4.66 o 2 6 2 19084.62 18918.11 434.97 o 5 6 2 10.95 7.85 3.67 o -12 7 2 239.12 229.97 10.63 o -9 7 2 890.78 784.70 18.38 o -6 7 2 12051.72 11394.09 361.89 o -3 7 2 455.57 476.72 15.13 o 0 7 2 3771.74 3470.20 154.34 o 3 7 2 371.07 387.50 12.06 o 6 7 2 866.87 941.60 32.64 o -14 8 2 46.51 33.15 8.13 o -11 8 2 0.79 -5.78 3.85 o -8 8 2 773.98 744.69 18.04 o -5 8 2 2720.38 2483.18 45.57 o -2 8 2 3004.70 2956.23 70.50 o 1 8 2 1254.27 1271.94 37.77 o 4 8 2 2459.30 2556.27 62.27 o 7 8 2 66.40 49.40 9.23 o -16 9 2 314.27 321.60 25.19 o -13 9 2 3006.34 3030.57 68.91 o -10 9 2 716.70 676.22 22.13 o -7 9 2 5876.63 6070.07 122.70 o -4 9 2 2003.83 1849.91 55.02 o -1 9 2 1536.32 1341.17 69.06 o 2 9 2 0.58 -5.34 5.06 o 5 9 2 50.99 34.92 7.61 o -15 10 2 6.68 -6.16 8.87 o -12 10 2 315.74 319.25 16.82 o -9 10 2 583.22 572.21 17.86 o -6 10 2 117.69 112.00 6.87 o -3 10 2 1698.07 1525.36 77.47 o 0 10 2 8.17 1.03 5.88 o 3 10 2 429.12 386.68 19.68 o 6 10 2 63.04 40.91 13.05 o -14 11 2 148.05 179.38 21.25 o -11 11 2 3719.81 3797.42 97.17 o -8 11 2 43.12 45.27 5.57 o -5 11 2 2126.77 2126.15 49.09 o -2 11 2 0.84 -7.24 5.47 o 1 11 2 28.60 17.11 7.38 o 4 11 2 2281.51 2202.98 75.17 o -13 12 2 45.87 37.77 12.32 o -10 12 2 20.78 23.36 6.16 o -7 12 2 165.79 195.52 9.69 o -4 12 2 936.78 934.53 35.37 o -1 12 2 149.46 149.40 13.57 o 2 12 2 244.65 236.12 18.82 o -12 13 2 339.56 329.08 15.57 o -9 13 2 173.16 179.03 11.38 o -6 13 2 24.43 21.84 6.82 o -3 13 2 737.02 786.58 32.07 o 0 13 2 217.81 258.84 18.59 o -14 14 2 257.18 313.82 41.43 o -11 14 2 1538.40 1565.89 56.79 o -8 14 2 13.09 -1.08 6.45 o -5 14 2 1829.19 1743.00 50.63 o -2 14 2 369.26 315.31 18.84 o -10 15 2 103.49 114.96 13.95 o -7 15 2 310.89 312.00 16.12 o -4 15 2 38.86 45.07 10.56 o -9 16 2 864.90 869.73 46.12 o -6 16 2 313.41 304.46 28.22 o 0 0 3 101810.87 95932.42 4253.72 o 1 1 3 7252.94 7372.69 210.90 o -1 2 3 13873.59 14685.35 260.65 o 2 2 3 11427.73 11393.05 229.08 o -3 3 3 998.42 962.52 22.46 o 0 3 3 12214.35 11966.91 256.11 o 3 3 3 15.49 14.23 1.90 o -5 4 3 8941.27 9450.60 169.43 o -2 4 3 1268.23 1299.06 30.81 o 1 4 3 1445.79 1587.23 30.58 o 4 4 3 393.07 484.22 10.94 o -7 5 3 265.32 244.10 11.43 o -4 5 3 3232.70 3458.70 103.09 o -1 5 3 351.63 392.10 11.43 o 2 5 3 32119.88 30838.44 580.92 o 5 5 3 842.36 813.58 19.01 o -9 6 3 43.97 14.21 2.98 o -6 6 3 5031.70 5191.88 81.29 o -3 6 3 138.11 110.03 3.75 o 0 6 3 1354.68 1312.02 32.76 o 3 6 3 580.77 682.54 23.74 o 6 6 3 662.65 708.06 19.06 o -11 7 3 402.68 388.15 11.95 o -8 7 3 1204.36 1232.36 28.39 o -5 7 3 16162.00 16613.29 301.95 o -2 7 3 277.87 218.20 51.22 o 1 7 3 1482.48 1392.74 42.15 o 4 7 3 8359.83 8380.57 284.80 o 7 7 3 117.74 101.72 10.49 o -13 8 3 1758.29 1793.25 53.47 o -10 8 3 581.14 604.70 17.37 o -7 8 3 2642.98 2688.64 84.97 o -4 8 3 13.78 9.76 2.53 o -1 8 3 234.36 221.07 10.44 o 2 8 3 4331.59 4187.12 111.43 o 5 8 3 1771.30 1781.08 46.32 o 8 8 3 1.04 -6.18 12.28 o -15 9 3 200.83 183.92 17.18 o -12 9 3 2757.61 2768.82 62.13 o -9 9 3 1565.66 1544.71 38.51 o -6 9 3 524.89 501.84 12.14 o -3 9 3 13805.49 12695.44 487.77 o 0 9 3 949.21 946.93 36.75 o 3 9 3 657.94 580.87 22.18 o 6 9 3 170.64 177.52 13.84 o -14 10 3 1251.05 1272.43 46.67 o -11 10 3 293.79 306.85 13.66 o -8 10 3 1257.97 1188.48 37.32 o -5 10 3 3577.19 3514.30 96.50 o -2 10 3 638.64 596.91 24.14 o 1 10 3 76.76 63.75 9.51 o 4 10 3 2443.72 2335.08 77.88 o -13 11 3 297.33 291.67 22.91 o -10 11 3 5781.52 5776.54 196.32 o -7 11 3 1531.30 1600.64 35.77 o -4 11 3 985.03 993.06 36.19 o -1 11 3 8.85 -5.31 5.88 o 2 11 3 551.85 562.22 25.89 o -15 12 3 478.90 455.62 45.83 o -12 12 3 550.17 535.25 26.95 o -9 12 3 897.29 931.54 28.24 o -6 12 3 22.89 24.99 5.37 o -3 12 3 3373.28 3090.90 98.35 o 0 12 3 58.84 54.86 10.21 o 3 12 3 492.42 557.34 27.85 o -14 13 3 12.38 -4.66 12.49 o -11 13 3 1406.11 1447.00 42.34 o -8 13 3 8.80 0.24 5.21 o -5 13 3 2114.65 2231.60 63.35 o -2 13 3 108.33 104.54 12.45 o 1 13 3 0.12 -12.85 8.74 o -13 14 3 32.85 14.10 9.64 o -10 14 3 919.80 983.14 31.60 o -7 14 3 82.55 76.56 9.34 o -4 14 3 937.49 927.45 36.78 o -1 14 3 1284.15 1288.87 49.01 o -12 15 3 1869.36 2040.79 84.01 o -9 15 3 440.32 445.58 45.43 o -6 15 3 6.03 1.84 6.87 o -3 15 3 353.58 326.73 31.12 o -8 16 3 1373.54 1343.06 62.73 o -1 1 4 66341.69 66425.88 1980.22 o -3 2 4 12899.96 12385.82 280.10 o 0 2 4 1440.46 1391.22 25.43 o -5 3 4 59348.41 61867.75 1586.33 o -2 3 4 885.94 915.32 15.99 o 1 3 4 1003.08 916.28 18.88 o -7 4 4 360.54 414.59 9.93 o -4 4 4 29730.48 28691.96 606.61 o -1 4 4 2925.47 2975.46 56.41 o 2 4 4 13643.91 15050.04 270.78 o -9 5 4 39.90 34.24 3.48 o -6 5 4 97.46 103.76 8.68 o -3 5 4 2446.78 2771.98 45.94 o 0 5 4 489.18 646.24 15.36 o 3 5 4 2939.06 2628.42 50.64 o -11 6 4 154.13 174.01 9.41 o -8 6 4 872.78 1087.29 22.75 o -5 6 4 9692.77 9868.50 141.58 o -2 6 4 826.37 1080.10 29.03 o 1 6 4 10246.04 9595.61 264.17 o 4 6 4 2865.54 2903.64 68.69 o -13 7 4 25.55 9.17 6.34 o -10 7 4 470.24 505.58 16.58 o -7 7 4 417.60 308.21 11.01 o -4 7 4 1465.54 1275.25 24.11 o -1 7 4 5975.76 6012.19 155.02 o 2 7 4 1481.48 1451.33 62.57 o 5 7 4 5067.50 5358.07 141.86 o -15 8 4 1.16 -12.33 8.22 o -12 8 4 1316.95 1327.08 32.96 o -9 8 4 2009.83 2029.70 60.96 o -6 8 4 7418.53 7158.01 167.58 o -3 8 4 10154.97 9726.80 248.51 o 0 8 4 158.24 153.65 9.02 o 3 8 4 489.23 502.37 18.60 o 6 8 4 41.93 24.01 7.73 o -14 9 4 716.70 784.61 59.10 o -11 9 4 293.01 318.66 11.60 o -8 9 4 740.08 762.51 24.30 o -5 9 4 764.89 704.00 17.09 o -2 9 4 10917.96 9693.42 287.21 o 1 9 4 265.61 283.10 15.47 o 4 9 4 725.13 660.50 21.63 o 7 9 4 5.20 2.30 21.11 o -13 10 4 1032.42 1124.76 33.44 o -10 10 4 6198.43 6105.24 136.55 o -7 10 4 38.21 37.87 5.70 o -4 10 4 1085.26 968.16 42.81 o -1 10 4 448.79 439.15 19.95 o 2 10 4 96.11 98.65 11.58 o 5 10 4 296.13 364.82 21.19 o -15 11 4 233.93 303.94 22.22 o -12 11 4 44.55 31.65 8.76 o -9 11 4 1865.79 1903.33 44.86 o -6 11 4 970.52 916.90 24.34 o -3 11 4 2535.61 2446.37 96.15 o 0 11 4 6.49 2.89 6.74 o 3 11 4 686.02 744.29 54.40 o -14 12 4 256.50 234.16 24.82 o -11 12 4 338.24 361.47 15.78 o -8 12 4 2539.13 2509.97 66.24 o -5 12 4 218.31 224.77 12.15 o -2 12 4 0.22 -6.47 5.83 o 1 12 4 110.54 122.27 21.98 o -13 13 4 333.76 325.47 25.82 o -10 13 4 915.31 895.68 26.42 o -7 13 4 89.92 75.92 8.35 o -4 13 4 2860.10 2787.62 90.39 o -1 13 4 2421.31 2183.15 73.95 o -12 14 4 441.36 461.26 31.43 o -9 14 4 4.66 7.48 6.90 o -6 14 4 748.47 736.48 25.91 o -3 14 4 66.69 57.79 10.66 o -11 15 4 902.23 918.99 31.25 o -8 15 4 1469.08 1482.03 53.96 o -5 15 4 59.63 49.53 10.88 o -7 16 4 224.20 204.04 29.32 o 0 1 5 182.58 170.89 4.36 o -2 2 5 3739.26 3785.57 63.40 o 1 2 5 749.86 699.85 14.83 o -4 3 5 22284.96 21804.87 491.41 o -1 3 5 177.00 160.22 6.09 o 2 3 5 6420.61 6596.17 146.23 o -6 4 5 1031.38 913.75 21.51 o -3 4 5 216.32 208.89 14.44 o 0 4 5 14247.31 14741.96 291.10 o 3 4 5 1276.33 1291.56 26.40 o -8 5 5 3364.08 3989.72 66.95 o -5 5 5 1892.85 2090.63 47.17 o -2 5 5 10282.98 10282.01 248.66 o 1 5 5 794.98 634.36 14.20 o 4 5 5 342.49 389.15 16.21 o -10 6 5 236.75 204.66 7.48 o -7 6 5 2041.21 2157.66 44.46 o -4 6 5 346.74 244.65 5.09 o -1 6 5 3.20 15.05 4.23 o 2 6 5 1750.74 1613.39 35.79 o 5 6 5 6517.89 6778.42 173.60 o -12 7 5 333.41 343.42 12.91 o -9 7 5 884.94 1038.10 22.45 o -6 7 5 807.21 620.10 14.08 o -3 7 5 2975.65 2894.97 70.87 o 0 7 5 2418.54 2451.58 66.40 o 3 7 5 1036.75 1044.12 28.37 o 6 7 5 1312.45 1334.51 35.10 o -14 8 5 873.52 949.49 30.19 o -11 8 5 246.22 220.38 11.04 o -8 8 5 3.49 14.48 7.22 o -5 8 5 3291.65 3247.12 64.53 o -2 8 5 10808.96 10505.47 309.75 o 1 8 5 108.87 122.52 9.26 o 4 8 5 2174.92 2233.78 55.60 o 7 8 5 502.83 495.93 25.50 o -13 9 5 1972.71 2058.68 56.07 o -10 9 5 1694.47 1842.72 39.97 o -7 9 5 44.06 43.14 4.68 o -4 9 5 813.17 731.64 27.54 o -1 9 5 8.73 13.04 5.83 o 2 9 5 70.27 46.40 8.87 o 5 9 5 0.76 -5.71 6.42 o -15 10 5 99.48 133.55 15.88 o -12 10 5 448.55 423.28 17.76 o -9 10 5 3810.19 3864.78 77.69 o -6 10 5 147.28 162.62 7.21 o -3 10 5 2624.31 2554.58 81.10 o 0 10 5 1994.51 2024.19 67.08 o 3 10 5 447.42 452.07 22.63 o -14 11 5 6.15 -5.29 6.56 o -11 11 5 2724.65 2700.14 67.47 o -8 11 5 333.70 307.67 12.22 o -5 11 5 436.29 453.77 17.00 o -2 11 5 41.68 30.76 7.70 o 1 11 5 56.68 54.06 10.04 o 4 11 5 1387.47 1494.72 66.70 o -13 12 5 331.88 311.54 14.76 o -10 12 5 63.37 56.27 7.19 o -7 12 5 183.45 182.85 10.68 o -4 12 5 2013.54 1897.41 63.51 o -1 12 5 34.34 22.31 7.91 o 2 12 5 32.42 24.79 9.99 o -12 13 5 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