#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201839.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_2201839_Fobs loop_ _publ_author_name 'Ku\'s, Piotr' 'Jones, Peter G.' _publ_section_title ; 1,6,7-Tris(bromomethyl)naphthalene ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o899 _journal_page_last o900 _journal_volume 59 _journal_year 2003 _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 93.835 _cell_angle_gamma 90.000 _cell_length_a 7.7316 _cell_length_b 9.3716 _cell_length_c 17.7245 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file bt6285Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' polnaff in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.67 _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 15.94 36.76 7.25 o 2 0 0 3024.71 3766.66 182.85 o 3 0 0 722.02 823.52 33.44 o 4 0 0 31586.10 31904.67 1457.26 o 5 0 0 10464.95 9482.14 389.85 o 6 0 0 550.71 563.56 47.77 o 7 0 0 9.99 -19.84 46.51 o 8 0 0 1030.13 904.14 554.52 o 9 0 0 3659.60 4501.34 323.57 o 10 0 0 103.75 176.97 143.75 o 1 1 0 3259.81 3216.17 328.60 o 2 1 0 5360.71 5577.62 570.47 o 3 1 0 121.19 173.83 10.75 o 4 1 0 5202.79 5454.75 107.37 o 5 1 0 3284.43 3492.79 84.54 o 6 1 0 1640.07 1672.73 77.62 o 7 1 0 276.44 352.70 41.32 o 8 1 0 183.45 222.86 45.75 o 9 1 0 530.89 599.38 100.28 o 10 1 0 1248.82 1283.99 111.64 o 0 2 0 53664.95 46964.70 3017.60 o 1 2 0 9369.53 10739.66 239.91 o 2 2 0 572.45 813.04 78.71 o 3 2 0 4664.09 4612.57 186.99 o 4 2 0 12302.16 12549.42 252.36 o 5 2 0 96.63 71.05 22.49 o 6 2 0 1073.83 849.78 84.51 o 7 2 0 52.22 28.02 31.07 o 8 2 0 581.75 669.60 63.45 o 9 2 0 2556.76 2597.66 197.55 o 10 2 0 362.82 444.86 96.44 o 1 3 0 18059.99 19018.78 175.72 o 2 3 0 270.79 259.10 12.93 o 3 3 0 3892.78 4321.53 127.74 o 4 3 0 3284.61 3518.40 138.99 o 5 3 0 3695.25 3571.46 48.47 o 6 3 0 2458.43 2511.56 206.29 o 7 3 0 480.21 532.52 44.40 o 8 3 0 19.35 -2.21 53.51 o 9 3 0 592.73 661.88 80.71 o 10 3 0 1234.71 1089.98 121.46 o 0 4 0 3607.35 4058.50 70.07 o 1 4 0 36170.98 35420.63 404.38 o 2 4 0 1444.56 1668.17 27.34 o 3 4 0 14615.47 14363.75 451.59 o 4 4 0 911.67 891.46 42.73 o 5 4 0 3529.26 3490.14 129.21 o 6 4 0 3587.89 3766.31 79.28 o 7 4 0 165.45 167.72 40.71 o 8 4 0 453.63 555.79 80.26 o 9 4 0 65.27 57.69 64.08 o 10 4 0 461.15 590.59 112.74 o 1 5 0 6269.24 6601.59 122.97 o 2 5 0 303.30 322.22 14.98 o 3 5 0 8477.63 8069.54 299.86 o 4 5 0 2523.01 2528.60 64.56 o 5 5 0 0.83 -8.86 21.00 o 6 5 0 38.25 72.08 23.91 o 7 5 0 1668.21 1713.37 102.73 o 8 5 0 551.38 645.13 73.51 o 9 5 0 304.08 445.82 154.34 o 10 5 0 137.11 118.46 106.03 o 0 6 0 507.05 620.63 72.61 o 1 6 0 6583.17 6550.42 63.11 o 2 6 0 16147.60 16616.40 198.53 o 3 6 0 938.06 899.40 32.87 o 4 6 0 791.87 827.38 33.34 o 5 6 0 1655.86 1548.11 61.22 o 6 6 0 278.47 229.39 31.41 o 7 6 0 2326.66 2084.17 70.30 o 8 6 0 564.61 720.36 100.04 o 9 6 0 34.89 23.25 73.50 o 1 7 0 8.62 8.86 14.87 o 2 7 0 4.36 5.07 15.14 o 3 7 0 2107.49 2041.16 56.58 o 4 7 0 431.59 477.87 31.46 o 5 7 0 172.97 207.37 26.42 o 6 7 0 144.06 141.85 29.67 o 7 7 0 1698.66 1486.77 113.13 o 8 7 0 286.55 288.44 50.32 o 9 7 0 232.57 184.00 76.41 o 0 8 0 1302.76 1228.15 123.26 o 1 8 0 162.76 174.19 21.76 o 2 8 0 22315.91 20735.79 354.48 o 3 8 0 1565.38 1585.76 49.51 o 4 8 0 26.26 8.90 27.49 o 5 8 0 218.77 188.76 33.05 o 6 8 0 1680.10 1457.78 67.52 o 7 8 0 2202.80 2342.91 99.11 o 8 8 0 236.19 227.75 48.79 o 1 9 0 869.19 979.26 39.58 o 2 9 0 34.27 5.13 28.90 o 3 9 0 298.64 325.90 37.97 o 4 9 0 1525.60 1526.02 71.83 o 5 9 0 68.42 87.64 33.08 o 6 9 0 19.18 30.36 33.06 o 7 9 0 165.96 161.45 42.57 o 0 10 0 570.53 726.64 79.18 o 1 10 0 1435.59 1358.99 108.97 o 2 10 0 3369.84 3622.18 179.55 o 3 10 0 43.77 65.84 35.41 o 4 10 0 7.37 -10.26 33.60 o 5 10 0 66.41 35.61 35.98 o 6 10 0 56.54 40.26 38.53 o 7 10 0 148.99 180.05 46.58 o 1 11 0 1185.62 1176.47 100.30 o 2 11 0 17.30 -38.41 38.41 o 3 11 0 1283.92 1364.45 68.78 o 4 11 0 1575.49 1681.51 88.82 o 5 11 0 337.70 328.43 51.66 o 6 11 0 0.23 -15.91 50.58 o 0 12 0 78.49 115.00 109.58 o 1 12 0 1572.82 1560.25 95.64 o 2 12 0 74.41 195.25 98.97 o 3 12 0 1563.81 1562.26 89.50 o 4 12 0 9.73 24.21 48.53 o 1 13 0 575.80 521.19 117.79 o -10 1 1 35.70 26.09 63.51 o -9 1 1 6722.98 6732.42 682.33 o -8 1 1 312.00 346.11 51.40 o -7 1 1 1540.22 1502.92 84.51 o -6 1 1 3556.64 3441.65 305.31 o -5 1 1 27574.75 30235.42 1579.52 o -4 1 1 598.68 603.83 32.88 o -3 1 1 4898.52 5150.80 228.23 o -2 1 1 851.03 1016.95 24.22 o -1 1 1 375.58 549.12 18.26 o 0 1 1 3354.62 3874.37 105.21 o 1 1 1 18.19 63.41 6.77 o 2 1 1 3349.62 3691.43 123.74 o 3 1 1 28794.37 32531.08 1003.64 o 4 1 1 14004.70 13892.38 201.41 o 5 1 1 2782.01 2837.25 72.83 o 6 1 1 174.10 160.73 29.18 o 7 1 1 9332.24 8484.99 403.52 o 8 1 1 150.52 120.22 48.15 o 9 1 1 25.10 39.75 49.07 o 10 1 1 483.82 599.71 92.10 o -10 2 1 215.53 247.42 74.79 o -9 2 1 108.75 60.84 68.95 o -8 2 1 1086.23 1160.93 70.75 o -7 2 1 561.04 619.64 47.08 o -6 2 1 1990.29 1980.75 101.84 o -5 2 1 312.54 400.86 37.41 o -4 2 1 24864.72 27792.95 799.78 o -3 2 1 10434.98 10477.62 273.66 o -1 2 1 1765.02 1696.31 62.87 o 0 2 1 10507.79 10635.26 332.14 o 1 2 1 59825.61 66714.24 1562.73 o 2 2 1 36564.70 39183.22 623.44 o 3 2 1 66.02 49.12 10.59 o 4 2 1 162.93 334.49 20.94 o 5 2 1 10757.99 10319.22 882.29 o 6 2 1 11038.98 11999.95 812.41 o 7 2 1 285.34 271.39 49.35 o 8 2 1 22.36 64.76 50.11 o 9 2 1 23.11 14.99 57.67 o 10 2 1 495.82 461.74 99.31 o -10 3 1 1231.54 1230.05 109.84 o -9 3 1 176.84 168.27 71.76 o -8 3 1 4980.09 4381.38 355.04 o -7 3 1 63.12 31.14 35.62 o -6 3 1 5047.43 5271.25 141.02 o -5 3 1 640.91 705.88 39.01 o -4 3 1 10893.06 11999.47 217.16 o -3 3 1 193.32 224.47 13.09 o -2 3 1 7801.26 7740.21 301.36 o -1 3 1 18.02 31.23 7.15 o 0 3 1 5372.51 5553.91 135.24 o 1 3 1 5157.24 5010.42 153.49 o 2 3 1 774.94 753.23 17.99 o 3 3 1 8236.96 8366.51 174.80 o 4 3 1 14693.87 15516.07 685.61 o 5 3 1 430.90 420.17 23.24 o 6 3 1 5021.83 4637.04 238.10 o 7 3 1 1033.86 1147.58 110.22 o 8 3 1 1489.12 1569.02 167.56 o 9 3 1 578.49 711.46 85.42 o 10 3 1 81.52 37.11 68.00 o -10 4 1 765.56 806.90 178.39 o -9 4 1 39.16 10.06 58.62 o -8 4 1 3788.52 4369.30 584.87 o -7 4 1 132.25 138.80 40.24 o -6 4 1 5197.38 5438.46 167.10 o -5 4 1 1414.38 1410.38 42.41 o -4 4 1 2991.27 3109.31 46.14 o -3 4 1 8236.61 8388.85 341.11 o -2 4 1 860.64 1001.01 48.39 o -1 4 1 4794.55 5495.73 112.29 o 0 4 1 1827.15 2341.51 51.15 o 1 4 1 9270.39 8940.69 152.63 o 2 4 1 5192.48 6046.53 142.14 o 3 4 1 4596.63 4971.54 293.06 o 4 4 1 2645.08 2902.36 54.64 o 5 4 1 1653.00 1503.95 100.59 o 6 4 1 3102.23 2908.75 74.38 o 7 4 1 378.71 417.20 79.82 o 8 4 1 1341.91 1175.72 99.55 o 9 4 1 3.59 41.14 70.77 o 10 4 1 908.14 904.95 100.21 o -10 5 1 188.87 324.71 133.94 o -9 5 1 76.51 34.81 86.56 o -8 5 1 6311.48 5707.12 466.82 o -7 5 1 826.18 861.73 40.70 o -6 5 1 3741.27 3481.02 87.36 o -5 5 1 53.28 65.66 23.02 o -4 5 1 10111.96 9430.95 285.09 o -3 5 1 264.83 348.32 24.45 o -2 5 1 1418.32 1461.43 58.04 o -1 5 1 2192.22 2156.76 41.96 o 0 5 1 171.13 248.29 13.84 o 1 5 1 6187.38 6732.64 110.34 o 2 5 1 9313.61 9379.56 239.53 o 3 5 1 1068.40 1013.77 53.18 o 4 5 1 2873.56 2756.24 60.23 o 5 5 1 2658.09 2581.95 100.14 o 6 5 1 5073.97 4738.94 83.95 o 7 5 1 132.31 151.52 28.76 o 8 5 1 1872.39 1814.63 78.33 o 9 5 1 0.00 109.71 73.58 o 10 5 1 35.42 41.57 125.19 o -9 6 1 2.82 -17.81 90.32 o -8 6 1 635.38 661.39 73.27 o 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o 8 7 1 1.06 -11.97 40.16 o 9 7 1 1204.85 1264.95 203.39 o -8 8 1 11.78 -4.94 43.06 o -7 8 1 115.72 81.07 38.50 o -6 8 1 374.53 325.34 40.73 o -5 8 1 80.81 79.90 30.52 o -4 8 1 814.62 963.84 75.31 o -3 8 1 22.26 -4.35 24.56 o -2 8 1 175.79 154.23 25.38 o -1 8 1 380.72 375.37 39.00 o 0 8 1 455.06 490.62 25.12 o 1 8 1 260.56 322.34 25.04 o 2 8 1 18.32 26.37 22.15 o 3 8 1 83.57 40.48 24.87 o 4 8 1 37.74 18.14 26.06 o 5 8 1 299.36 305.56 36.76 o 6 8 1 0.52 4.85 30.72 o 7 8 1 43.04 28.50 35.86 o 8 8 1 156.53 123.33 41.92 o -7 9 1 3890.10 3942.55 156.60 o -6 9 1 3.46 -8.06 34.57 o -5 9 1 1222.09 1271.63 64.64 o -4 9 1 934.61 766.39 69.10 o -3 9 1 3033.64 2750.30 132.62 o -2 9 1 2381.79 2209.04 75.66 o -1 9 1 14.62 8.26 25.20 o 0 9 1 68.05 65.22 25.66 o 1 9 1 742.57 752.63 37.72 o 2 9 1 3916.83 3788.49 181.33 o 3 9 1 873.32 869.79 75.22 o 4 9 1 4.79 -10.21 28.46 o 5 9 1 4094.30 4060.33 120.84 o 6 9 1 705.14 659.45 51.19 o 7 9 1 37.93 28.46 46.72 o -7 10 1 24.18 41.33 44.85 o -6 10 1 932.15 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840.33 75.13 o -1 13 1 0.93 1.76 84.21 o 0 13 1 404.71 431.23 115.56 o 1 13 1 281.13 264.48 95.26 o -10 0 2 1301.58 1286.80 174.25 o -9 0 2 522.47 641.00 106.24 o -8 0 2 221.26 289.10 67.63 o -7 0 2 134.25 166.80 52.58 o -6 0 2 6572.87 6917.69 357.35 o -5 0 2 6720.46 4520.14 1140.26 o -4 0 2 1698.30 1628.40 58.45 o -3 0 2 139.05 138.68 39.78 o -2 0 2 98388.87 96191.21 2412.77 o -1 0 2 1725.13 1649.81 78.83 o 0 0 2 1156.24 1565.24 69.25 o 1 0 2 4072.02 4677.43 183.57 o 2 0 2 63722.28 67616.57 476.32 o 3 0 2 23544.90 23661.86 220.72 o 4 0 2 0.56 10.50 14.19 o 5 0 2 1919.49 2048.58 65.21 o 6 0 2 1423.53 1548.57 104.69 o 7 0 2 18592.57 17996.22 1079.66 o 8 0 2 294.83 249.59 69.11 o 9 0 2 536.00 672.52 126.07 o 10 0 2 426.63 563.25 132.67 o -10 1 2 39.66 43.51 64.28 o -9 1 2 716.83 858.74 81.37 o -8 1 2 1578.27 1988.27 248.83 o -7 1 2 2154.07 2414.22 110.73 o -6 1 2 976.64 997.37 43.22 o -5 1 2 254.75 255.06 25.70 o -4 1 2 5387.54 5101.94 190.53 o -3 1 2 11073.32 10867.29 509.11 o -2 1 2 6279.93 6516.21 190.01 o -1 1 2 545.07 625.57 11.93 o 0 1 2 270.60 246.82 11.62 o 1 1 2 8884.32 9450.65 191.68 o 2 1 2 380.02 413.08 14.74 o 3 1 2 52.78 60.12 9.63 o 4 1 2 1349.59 1442.06 35.21 o 5 1 2 0.55 17.95 15.23 o 6 1 2 4.45 5.67 24.91 o 7 1 2 619.51 689.14 56.46 o 8 1 2 717.11 813.82 69.12 o 9 1 2 426.55 566.83 86.67 o 10 1 2 38.65 45.90 65.83 o -10 2 2 214.97 211.78 71.10 o -9 2 2 58.56 108.90 71.59 o -8 2 2 77.16 107.64 57.34 o -7 2 2 206.81 290.66 38.84 o -6 2 2 3469.61 3314.57 119.42 o -5 2 2 8189.95 7557.33 286.39 o -4 2 2 40.97 14.85 14.97 o -3 2 2 2641.58 2503.76 103.73 o -2 2 2 47824.82 50195.05 2265.61 o -1 2 2 17904.88 16250.46 888.18 o 0 2 2 254.99 256.22 15.63 o 1 2 2 10633.11 11033.65 503.04 o 2 2 2 9720.32 9881.58 351.66 o 3 2 2 2696.96 2886.47 86.59 o 4 2 2 3356.91 3647.51 105.22 o 5 2 2 46.16 52.22 17.09 o 6 2 2 1343.64 1391.56 110.83 o 7 2 2 5820.15 5215.89 431.49 o 8 2 2 1589.46 1897.32 312.09 o 9 2 2 177.94 133.59 54.33 o 10 2 2 545.79 628.75 115.01 o -10 3 2 1.20 9.76 62.56 o -9 3 2 153.43 209.16 71.50 o -8 3 2 3308.31 3370.08 269.46 o -7 3 2 3484.39 3315.60 94.46 o -6 3 2 758.22 855.03 56.74 o -5 3 2 229.41 297.36 32.09 o -4 3 2 4640.50 4268.55 206.76 o -3 3 2 20317.10 19900.61 293.20 o -2 3 2 1268.06 1198.85 22.00 o -1 3 2 741.33 851.63 45.27 o 0 3 2 1095.46 1053.71 24.59 o 1 3 2 11455.80 11740.77 404.51 o 2 3 2 1669.65 1895.01 62.95 o 3 3 2 3719.20 3414.63 87.60 o 4 3 2 2661.27 2681.03 212.41 o 5 3 2 1026.77 1130.03 73.68 o 6 3 2 481.55 502.59 27.39 o 7 3 2 967.04 987.77 64.03 o 8 3 2 2841.65 2707.61 116.44 o 9 3 2 345.83 302.93 80.19 o 10 3 2 45.33 16.41 71.60 o -10 4 2 50.77 51.29 117.47 o -9 4 2 225.51 246.56 131.72 o -8 4 2 92.32 82.73 47.70 o -7 4 2 46.26 37.83 38.33 o -6 4 2 1870.87 1864.92 139.78 o -5 4 2 4324.97 4142.96 104.55 o -4 4 2 1003.65 1001.64 53.96 o -3 4 2 17951.51 18688.61 358.21 o -2 4 2 40.65 57.67 10.87 o -1 4 2 19474.05 19246.01 280.90 o 0 4 2 187.33 344.99 20.70 o 1 4 2 16866.15 16340.27 245.20 o 2 4 2 7962.51 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