#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217180.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_2217180_Fobs loop_ _publ_author_name 'Mague, Joel T.' 'Linhardt, Lisa' 'Medina, Iliana' 'Fink, Mark J.' _publ_section_title ; 1-Bromo-2,4,6-tricyclohexylbenzene ; _journal_coeditor_code LH2584 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o335 _journal_volume 64 _journal_year 2008 _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 99.912 _cell_angle_gamma 90.000 _cell_length_a 15.5095 _cell_length_b 11.6718 _cell_length_c 11.3431 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file lh2584Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mjf239a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.29 _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 1 0 0 9391.95 -2.24 2.24 o 2 0 0 7983.73 8050.04 183.14 o 3 0 0 3261.90 3208.38 79.58 o 4 0 0 10942.52 10708.46 201.39 o 5 0 0 18118.70 19013.37 353.27 o 6 0 0 140.30 130.03 15.92 o 7 0 0 22542.47 24675.27 459.32 o 8 0 0 890.65 722.26 56.30 o 9 0 0 1226.47 1022.21 37.14 o 10 0 0 94.00 91.37 23.79 o 11 0 0 5054.75 4606.43 248.71 o 12 0 0 3747.85 3779.70 115.61 o 13 0 0 1618.80 1601.67 71.24 o 14 0 0 125.04 84.65 36.80 o 15 0 0 2212.17 2204.08 89.75 o 16 0 0 3096.45 3358.83 117.88 o 17 0 0 240.87 327.73 52.44 o 18 0 0 459.97 513.59 66.49 o 19 0 0 478.72 449.59 58.41 o 1 1 0 2993.84 3234.23 48.55 o 2 1 0 2157.20 2246.49 31.97 o 3 1 0 6.24 7.63 7.12 o 4 1 0 1.51 -8.09 8.09 o 5 1 0 6610.41 6564.75 90.80 o 6 1 0 545.20 582.03 17.46 o 7 1 0 4.22 -7.49 10.50 o 8 1 0 531.80 518.75 21.98 o 9 1 0 2935.89 3048.22 51.47 o 10 1 0 96.10 117.54 14.85 o 11 1 0 5.58 18.21 16.81 o 12 1 0 714.66 666.16 34.83 o 13 1 0 883.50 765.35 37.37 o 14 1 0 1587.04 1606.40 52.16 o 15 1 0 644.62 613.31 39.60 o 16 1 0 139.13 159.36 31.07 o 17 1 0 382.04 354.97 37.86 o 18 1 0 420.15 458.24 47.89 o 19 1 0 18.88 40.77 61.47 o 0 2 0 7539.89 8552.56 159.27 o 1 2 0 54.16 77.34 7.55 o 2 2 0 19475.25 21594.31 308.53 o 3 2 0 6245.60 6481.30 88.00 o 4 2 0 166.13 143.52 9.50 o 5 2 0 3492.21 3410.15 51.02 o 6 2 0 203.00 186.50 12.06 o 7 2 0 8327.05 8801.17 122.21 o 8 2 0 3766.93 3650.46 57.98 o 9 2 0 221.81 194.28 15.32 o 10 2 0 34.12 47.42 16.42 o 11 2 0 1214.51 1204.23 35.34 o 12 2 0 1722.35 1759.53 61.41 o 13 2 0 35.45 13.45 23.66 o 14 2 0 140.38 166.21 34.49 o 15 2 0 1037.75 1124.00 47.16 o 16 2 0 2483.32 2406.30 81.34 o 17 2 0 322.31 383.30 60.48 o 18 2 0 1566.30 1592.76 70.62 o 19 2 0 765.83 829.05 57.98 o 1 3 0 30486.25 34265.57 443.04 o 2 3 0 18582.19 19923.20 286.57 o 3 3 0 310.51 253.51 13.76 o 4 3 0 46.01 39.54 8.25 o 5 3 0 11254.51 11593.69 156.12 o 6 3 0 16026.36 16698.11 222.27 o 7 3 0 1745.28 1656.45 32.02 o 8 3 0 470.68 503.39 19.19 o 9 3 0 1929.86 1805.09 36.30 o 10 3 0 4063.83 3879.47 71.17 o 11 3 0 773.29 829.06 30.70 o 12 3 0 33.05 14.72 18.73 o 13 3 0 1285.04 1167.03 44.49 o 14 3 0 2676.77 2562.55 80.09 o 15 3 0 634.05 622.30 58.74 o 16 3 0 223.51 205.21 37.60 o 17 3 0 2975.64 2971.88 94.38 o 18 3 0 611.54 556.90 50.62 o 19 3 0 93.62 97.97 37.35 o 0 4 0 93.18 91.90 12.84 o 1 4 0 3966.68 4315.35 68.52 o 2 4 0 3376.09 3667.50 60.28 o 3 4 0 2942.99 3175.64 54.14 o 4 4 0 373.40 387.40 19.20 o 5 4 0 925.50 979.45 32.61 o 6 4 0 2065.23 2250.52 39.24 o 7 4 0 108.25 116.22 12.44 o 8 4 0 110.91 118.06 15.30 o 9 4 0 42.27 69.00 13.10 o 10 4 0 399.51 405.06 24.08 o 11 4 0 141.79 112.53 19.35 o 12 4 0 112.51 93.80 23.39 o 13 4 0 0.07 13.84 21.67 o 14 4 0 3.19 -29.59 40.47 o 15 4 0 199.41 179.46 35.64 o 16 4 0 11.93 20.84 32.59 o 17 4 0 13.10 -23.16 31.93 o 18 4 0 101.63 98.45 38.44 o 19 4 0 257.67 331.01 44.88 o 1 5 0 5717.40 5997.09 94.08 o 2 5 0 17811.96 19176.29 279.46 o 3 5 0 44.97 25.77 11.92 o 4 5 0 160.15 174.13 14.89 o 5 5 0 734.93 605.46 24.36 o 6 5 0 7385.58 7653.87 121.10 o 7 5 0 2926.86 2851.95 48.39 o 8 5 0 747.49 847.00 28.59 o 9 5 0 4356.29 4330.13 88.86 o 10 5 0 736.90 690.56 34.56 o 11 5 0 2164.95 2127.98 58.11 o 12 5 0 57.71 34.78 22.83 o 13 5 0 2413.67 2455.95 66.35 o 14 5 0 1033.43 1130.58 62.41 o 15 5 0 333.17 313.76 40.85 o 16 5 0 173.11 118.76 37.16 o 17 5 0 1170.00 1149.00 63.95 o 18 5 0 998.00 1130.46 78.66 o 0 6 0 421.32 328.49 22.31 o 1 6 0 91.28 71.10 11.26 o 2 6 0 0.17 -9.11 16.07 o 3 6 0 10009.19 10638.95 162.25 o 4 6 0 6059.69 6252.89 101.52 o 5 6 0 223.25 236.31 18.27 o 6 6 0 524.64 505.27 30.51 o 7 6 0 2421.35 2366.14 49.94 o 8 6 0 808.81 771.85 28.88 o 9 6 0 1596.05 1541.64 46.95 o 10 6 0 215.56 233.40 25.84 o 11 6 0 1812.77 1899.04 55.92 o 12 6 0 775.15 768.81 39.67 o 13 6 0 143.46 169.34 28.64 o 14 6 0 119.99 106.99 28.29 o 15 6 0 1302.17 1309.42 63.24 o 16 6 0 1613.39 1526.36 89.17 o 17 6 0 48.89 87.54 39.14 o 18 6 0 570.12 558.73 94.02 o 1 7 0 337.89 314.08 17.11 o 2 7 0 180.20 235.53 17.87 o 3 7 0 67.11 65.85 18.10 o 4 7 0 2.95 16.90 14.55 o 5 7 0 4.24 12.22 18.48 o 6 7 0 303.44 323.11 21.74 o 7 7 0 45.16 73.38 17.48 o 8 7 0 12.12 19.78 19.71 o 9 7 0 559.24 566.40 40.34 o 10 7 0 205.67 218.26 27.10 o 11 7 0 2.91 21.47 23.27 o 12 7 0 92.70 94.11 27.14 o 13 7 0 320.13 392.12 34.13 o 14 7 0 163.64 203.91 37.21 o 15 7 0 446.20 494.47 49.17 o 16 7 0 89.78 71.97 36.82 o 17 7 0 78.93 85.34 48.88 o 0 8 0 8626.28 8426.80 214.29 o 1 8 0 3934.86 3876.76 70.52 o 2 8 0 30.14 38.94 16.23 o 3 8 0 1425.53 1315.43 36.35 o 4 8 0 5567.66 5303.50 92.20 o 5 8 0 1555.59 1476.21 49.82 o 6 8 0 7.71 -2.16 18.89 o 7 8 0 1448.50 1344.22 39.19 o 8 8 0 3088.77 3047.77 72.64 o 9 8 0 511.13 504.08 34.62 o 10 8 0 6.66 -21.66 21.66 o 11 8 0 1599.55 1605.91 99.91 o 12 8 0 2183.30 2183.86 65.44 o 13 8 0 807.27 828.65 44.95 o 14 8 0 15.07 28.69 41.24 o 15 8 0 834.98 808.58 65.36 o 16 8 0 620.41 501.15 64.07 o 1 9 0 283.27 255.39 23.85 o 2 9 0 213.67 209.88 23.64 o 3 9 0 805.50 855.27 32.22 o 4 9 0 68.56 95.15 19.91 o 5 9 0 1017.65 1081.71 36.69 o 6 9 0 33.17 9.41 18.91 o 7 9 0 11.91 3.45 18.92 o 8 9 0 147.99 166.01 26.30 o 9 9 0 340.63 350.67 31.63 o 10 9 0 699.94 754.12 41.33 o 11 9 0 33.81 18.86 33.68 o 12 9 0 249.71 289.84 34.06 o 13 9 0 135.95 156.16 41.53 o 14 9 0 499.42 431.47 78.79 o 15 9 0 26.62 -39.24 39.24 o 0 10 0 1101.42 1135.41 91.60 o 1 10 0 758.66 719.67 36.59 o 2 10 0 17.43 23.68 21.53 o 3 10 0 250.16 229.78 26.06 o 4 10 0 837.45 850.08 35.19 o 5 10 0 74.24 69.62 22.30 o 6 10 0 131.94 154.00 23.39 o 7 10 0 892.04 908.77 42.27 o 8 10 0 425.08 467.63 35.11 o 9 10 0 280.37 309.90 32.29 o 10 10 0 14.88 19.12 25.36 o 11 10 0 1096.41 1107.08 49.76 o 12 10 0 230.14 222.08 40.40 o 13 10 0 195.68 208.31 41.73 o 14 10 0 50.19 58.85 36.64 o 1 11 0 279.10 299.28 30.20 o 2 11 0 2496.36 2451.67 76.26 o 3 11 0 1257.68 1177.06 47.29 o 4 11 0 351.76 283.89 30.22 o 5 11 0 1275.13 1259.13 48.42 o 6 11 0 1929.12 1963.16 71.28 o 7 11 0 816.20 741.22 42.69 o 8 11 0 25.85 43.57 34.29 o 9 11 0 648.24 672.07 42.42 o 10 11 0 834.53 914.72 71.33 o 11 11 0 311.46 336.06 43.54 o 12 11 0 32.66 42.00 35.47 o 13 11 0 760.80 775.89 69.02 o 0 12 0 154.32 151.68 41.65 o 1 12 0 111.32 120.30 35.72 o 2 12 0 5.86 -24.98 24.98 o 3 12 0 115.26 94.58 27.74 o 4 12 0 322.94 310.20 51.61 o 5 12 0 37.06 75.99 27.45 o 6 12 0 38.68 55.73 42.38 o 7 12 0 93.29 135.12 41.41 o 8 12 0 107.50 94.32 34.19 o 9 12 0 99.75 74.16 62.87 o 10 12 0 8.21 21.40 35.67 o 11 12 0 23.60 -33.96 75.42 o 12 12 0 98.23 43.84 50.44 o 1 13 0 509.52 532.30 40.65 o 2 13 0 2021.26 1919.49 64.70 o 3 13 0 796.82 796.38 45.83 o 4 13 0 11.98 11.56 27.59 o 5 13 0 561.72 539.00 70.93 o 6 13 0 628.33 645.65 71.41 o 7 13 0 29.86 -39.94 39.94 o 8 13 0 5.58 -44.27 44.27 o 9 13 0 586.12 684.76 66.09 o 10 13 0 457.83 354.65 78.48 o 0 14 0 555.25 583.09 62.75 o 1 14 0 527.70 605.90 44.92 o 2 14 0 68.80 43.75 31.59 o 3 14 0 263.89 314.98 37.49 o 4 14 0 179.66 231.14 32.47 o 5 14 0 314.90 299.91 52.46 o 6 14 0 9.54 41.55 41.06 o 7 14 0 408.94 456.48 59.19 o 1 15 0 12.22 52.63 30.13 o 2 15 0 199.09 183.78 39.70 o -19 1 1 128.14 168.62 41.85 o -18 1 1 33.21 10.33 30.91 o -17 1 1 536.28 594.90 42.65 o -16 1 1 2413.03 2469.93 70.55 o -15 1 1 2325.45 2086.56 62.23 o -14 1 1 5.40 31.67 24.60 o -13 1 1 3603.53 3728.70 82.94 o -12 1 1 3886.75 3852.56 83.21 o -11 1 1 738.08 709.87 42.68 o -10 1 1 2152.36 2253.73 47.61 o -9 1 1 2512.38 2141.60 39.24 o -8 1 1 2094.47 1748.70 33.07 o -7 1 1 4390.58 4564.32 75.03 o -6 1 1 2525.57 2459.06 44.13 o -5 1 1 6125.94 6182.32 94.27 o -4 1 1 16135.90 16763.79 240.55 o -3 1 1 1904.18 1802.49 45.84 o -2 1 1 22.77 23.12 6.02 o -1 1 1 2008.94 2069.86 29.33 o 0 1 1 13946.61 15472.87 252.79 o 1 1 1 4190.97 4563.86 61.55 o 2 1 1 81.17 94.05 6.90 o 3 1 1 31759.07 34067.75 440.32 o 4 1 1 5566.64 5567.68 77.42 o 5 1 1 413.86 410.13 14.92 o 6 1 1 3801.19 3635.81 55.73 o 7 1 1 14149.60 14842.59 199.77 o 8 1 1 3613.61 3635.41 64.25 o 9 1 1 4.49 9.22 12.98 o 10 1 1 2726.45 2708.12 49.30 o 11 1 1 3857.34 3744.80 63.87 o 12 1 1 1666.81 1647.82 43.63 o 13 1 1 22.55 1.57 21.91 o 14 1 1 1294.24 1375.16 49.10 o 15 1 1 1969.27 1959.61 60.39 o 16 1 1 383.86 464.89 37.50 o 17 1 1 2.39 17.26 28.44 o 18 1 1 1602.18 1764.53 90.20 o 19 1 1 1106.80 1379.50 148.63 o -19 2 1 161.89 178.21 42.44 o -18 2 1 575.84 661.99 91.87 o -17 2 1 888.59 902.00 56.73 o -16 2 1 5.59 14.46 27.49 o -15 2 1 468.23 569.00 80.76 o -14 2 1 2015.36 2086.11 60.58 o -13 2 1 783.89 733.16 37.94 o -12 2 1 351.95 298.00 27.33 o -11 2 1 3141.03 3049.49 60.52 o -10 2 1 2796.59 2623.75 53.42 o -9 2 1 2708.68 2751.49 61.26 o -8 2 1 157.09 143.05 15.39 o -7 2 1 147.31 82.91 18.22 o -6 2 1 335.97 248.02 17.90 o -5 2 1 46.99 31.82 10.31 o -4 2 1 1220.19 1220.95 25.21 o -3 2 1 5619.32 5711.21 78.15 o -2 2 1 26742.42 29208.53 377.98 o -1 2 1 1548.34 1587.45 24.86 o 0 2 1 6284.85 6749.04 94.45 o 1 2 1 1172.53 1155.28 22.30 o 2 2 1 34705.24 38808.35 616.60 o 3 2 1 1496.13 1544.23 26.04 o 4 2 1 8441.59 8804.16 122.81 o 5 2 1 6394.03 6265.33 87.85 o 6 2 1 3478.36 3370.20 52.58 o 7 2 1 2439.89 2639.30 44.73 o 8 2 1 2367.05 2360.41 42.32 o 9 2 1 5287.41 5408.77 82.24 o 10 2 1 1283.77 1174.62 30.75 o 11 2 1 92.73 113.92 19.70 o 12 2 1 727.66 782.64 33.80 o 13 2 1 2294.06 2197.82 68.15 o 14 2 1 672.69 769.99 40.07 o 15 2 1 44.80 41.54 38.05 o 16 2 1 94.03 126.02 40.01 o 17 2 1 887.62 912.45 57.15 o 18 2 1 289.97 292.85 43.95 o 19 2 1 60.05 49.44 48.37 o -19 3 1 85.24 158.97 40.56 o -18 3 1 24.94 -4.26 34.69 o -17 3 1 8.83 3.33 34.10 o -16 3 1 54.29 36.32 32.94 o -15 3 1 233.75 295.54 47.08 o -14 3 1 639.66 608.98 37.28 o -13 3 1 642.90 627.04 39.32 o -12 3 1 411.09 444.43 27.54 o -11 3 1 529.69 469.50 27.05 o -10 3 1 180.41 170.14 18.59 o -9 3 1 735.53 760.67 26.75 o -8 3 1 495.35 477.22 25.08 o -7 3 1 181.17 201.69 12.97 o -6 3 1 583.19 615.00 18.00 o -5 3 1 664.75 656.25 17.52 o -4 3 1 6520.99 6696.03 92.41 o -3 3 1 3266.33 3484.11 50.99 o -2 3 1 7756.43 8300.05 111.73 o -1 3 1 534.56 525.15 17.71 o 0 3 1 9212.35 9744.82 142.74 o 1 3 1 88.90 112.53 12.40 o 2 3 1 1081.70 1131.55 24.21 o 3 3 1 992.38 976.93 23.02 o 4 3 1 3594.45 3656.93 60.43 o 5 3 1 198.15 199.78 12.55 o 6 3 1 133.51 131.49 12.10 o 7 3 1 117.34 103.57 12.80 o 8 3 1 29.18 37.10 14.55 o 9 3 1 0.47 -9.78 12.70 o 10 3 1 140.26 168.28 20.55 o 11 3 1 639.36 625.14 42.75 o 12 3 1 4.81 13.65 19.10 o 13 3 1 7.73 34.15 22.72 o 14 3 1 82.01 64.11 30.42 o 15 3 1 775.36 817.47 83.11 o 16 3 1 378.72 362.97 41.95 o 17 3 1 0.10 -17.24 33.13 o 18 3 1 11.88 2.46 35.42 o 19 3 1 9.81 -41.92 42.03 o -18 4 1 959.06 1033.28 101.23 o -17 4 1 212.47 249.98 41.86 o -16 4 1 169.15 195.14 54.62 o -15 4 1 1529.62 1559.36 65.43 o -14 4 1 5578.19 5418.92 133.01 o -13 4 1 1049.46 1030.41 51.78 o -12 4 1 472.92 419.40 26.66 o -11 4 1 3173.32 3030.62 61.71 o -10 4 1 2002.28 1850.60 60.64 o -9 4 1 784.67 747.73 27.19 o -8 4 1 1732.81 1660.28 33.28 o -7 4 1 5912.11 5723.12 83.80 o -6 4 1 7327.57 7423.95 104.74 o -5 4 1 4937.88 5413.95 78.43 o -4 4 1 1955.17 1971.28 33.93 o -3 4 1 5768.90 5712.54 80.70 o -2 4 1 4975.23 4833.73 68.92 o -1 4 1 2172.97 2270.30 36.23 o 0 4 1 346.09 272.31 11.99 o 1 4 1 18264.26 20048.86 289.82 o 2 4 1 11034.98 12172.15 179.82 o 3 4 1 404.78 374.96 17.17 o 4 4 1 6040.92 6270.68 98.55 o 5 4 1 8615.83 8644.17 132.76 o 6 4 1 1672.19 1433.40 29.17 o 7 4 1 239.19 267.30 15.72 o 8 4 1 4117.23 3874.49 62.28 o 9 4 1 9606.18 9535.83 145.99 o 10 4 1 1038.68 977.96 37.95 o 11 4 1 18.20 4.53 20.73 o 12 4 1 602.52 597.41 34.33 o 13 4 1 3705.56 3663.68 84.39 o 14 4 1 961.89 1001.34 53.06 o 15 4 1 100.40 72.29 33.05 o 16 4 1 1446.41 1412.46 71.17 o 17 4 1 1105.18 1063.74 61.31 o 18 4 1 1264.59 1535.12 122.37 o -18 5 1 11.45 30.87 35.62 o -17 5 1 20.14 31.25 54.82 o -16 5 1 719.12 894.85 126.70 o -15 5 1 113.22 120.72 34.62 o -14 5 1 18.30 7.08 28.90 o -13 5 1 311.53 274.82 29.03 o -12 5 1 783.92 796.18 52.96 o -11 5 1 386.63 356.60 29.20 o -10 5 1 12.52 32.71 19.82 o -9 5 1 1480.08 1367.51 36.19 o -8 5 1 340.18 313.40 18.49 o -7 5 1 53.20 41.83 11.94 o -6 5 1 35.82 17.49 11.00 o -5 5 1 198.19 139.97 12.53 o -4 5 1 2112.11 2185.10 37.93 o -3 5 1 212.46 208.87 13.10 o -2 5 1 95.12 83.91 10.54 o -1 5 1 899.12 803.58 29.11 o 0 5 1 4620.87 4766.11 68.89 o 1 5 1 2676.82 2941.90 65.04 o 2 5 1 906.24 1034.60 32.86 o 3 5 1 2934.84 3003.93 54.12 o 4 5 1 2850.34 2955.31 67.42 o 5 5 1 13.44 17.66 12.71 o 6 5 1 199.53 214.93 16.91 o 7 5 1 131.22 155.78 16.76 o 8 5 1 2677.27 2679.01 106.73 o 9 5 1 138.85 165.01 19.25 o 10 5 1 1106.93 1148.58 41.90 o 11 5 1 678.11 655.29 35.48 o 12 5 1 307.76 308.29 32.61 o 13 5 1 115.20 87.08 26.20 o 14 5 1 14.51 40.61 25.57 o 15 5 1 391.12 419.84 70.71 o 16 5 1 49.48 81.36 35.36 o 17 5 1 106.32 99.75 46.32 o 18 5 1 181.76 259.75 54.39 o -18 6 1 419.36 442.89 49.11 o -17 6 1 33.25 29.67 36.18 o -16 6 1 12.45 -8.78 34.16 o -15 6 1 769.27 791.26 66.36 o -14 6 1 1240.88 1300.14 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