#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226442.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_2226442_Fobs loop_ _publ_author_name 'Skibi\'nski, Maciej' 'Azov, Vladimir A.' 'Jones, Peter G.' _publ_section_title ; 2,3,6,7-Tetrakis(bromomethyl)naphthalene ; _journal_coeditor_code FK2020 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1846 _journal_page_last o1847 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.744 _cell_angle_beta 78.251 _cell_angle_gamma 64.555 _cell_length_a 6.6144 _cell_length_b 7.1770 _cell_length_c 8.7761 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.7104 _[local]_cod_data_source_file fk2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tetnap in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.56 _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' 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 0 489.97 517.70 3.28 o 2 0 0 6197.76 6251.07 24.17 o 3 0 0 1088.13 1125.95 8.88 o 4 0 0 9.96 11.68 4.34 o 5 0 0 429.88 427.27 11.61 o 6 0 0 0.23 6.86 11.10 o 7 0 0 1181.26 1205.00 32.63 o 8 0 0 354.14 308.92 59.94 o -7 1 0 106.54 94.08 18.52 o -6 1 0 177.53 168.28 14.87 o -5 1 0 964.51 948.07 22.21 o -4 1 0 271.75 281.42 7.87 o -3 1 0 6788.14 6722.96 39.38 o -2 1 0 432.58 436.72 5.22 o -1 1 0 7728.92 7767.58 29.55 o 0 1 0 208.47 225.40 2.72 o 1 1 0 36.62 37.78 1.51 o 2 1 0 57.73 67.87 1.99 o 3 1 0 33.67 38.33 2.83 o 4 1 0 5058.50 5111.46 18.24 o 5 1 0 414.91 405.32 8.00 o 6 1 0 1989.23 2034.42 23.11 o 7 1 0 1329.97 1363.90 34.59 o 8 1 0 10.11 14.11 22.34 o -7 2 0 4.14 20.25 27.49 o -6 2 0 1328.78 1305.67 31.53 o -5 2 0 67.22 78.02 12.20 o -4 2 0 2725.96 2673.22 32.51 o -3 2 0 2185.75 2179.28 19.82 o -2 2 0 641.24 619.25 11.28 o -1 2 0 213.26 201.90 4.54 o 0 2 0 16.92 22.27 3.04 o 1 2 0 5887.63 5976.91 21.20 o 2 2 0 1673.78 1710.94 11.70 o 3 2 0 4475.58 4455.56 14.90 o 4 2 0 2836.88 2796.10 18.42 o 5 2 0 279.55 262.99 4.38 o 6 2 0 1261.11 1274.64 18.29 o 7 2 0 0.27 -0.57 11.64 o 8 2 0 18.80 9.18 17.35 o -6 3 0 352.06 324.23 24.31 o -5 3 0 511.68 507.44 24.68 o -4 3 0 629.64 620.80 20.36 o -3 3 0 167.39 163.62 12.13 o -2 3 0 455.81 464.21 10.32 o -1 3 0 209.37 209.34 4.89 o 0 3 0 5781.06 5688.11 44.33 o 1 3 0 2655.71 2527.13 17.88 o 2 3 0 1938.86 1911.50 11.24 o 3 3 0 5307.77 5163.85 24.76 o 4 3 0 6.26 8.06 3.84 o 5 3 0 127.88 128.66 5.27 o 6 3 0 5.42 10.41 7.90 o 7 3 0 304.34 309.04 13.11 o 8 3 0 727.39 758.50 28.39 o 9 3 0 65.60 60.70 49.40 o -5 4 0 3.42 14.23 21.26 o -4 4 0 9.04 14.41 16.02 o -3 4 0 1610.33 1615.79 28.90 o -2 4 0 1901.11 1836.33 23.71 o -1 4 0 1265.06 1288.18 16.59 o 0 4 0 5030.81 4909.06 29.76 o 1 4 0 90.47 120.21 6.60 o 2 4 0 1840.95 1878.50 13.82 o 3 4 0 44.04 47.54 4.06 o 4 4 0 191.42 196.73 5.87 o 5 4 0 223.02 222.41 7.86 o 6 4 0 63.58 66.71 9.11 o 7 4 0 1717.25 1733.50 28.19 o 8 4 0 47.94 45.97 19.44 o -4 5 0 565.13 546.60 27.11 o -3 5 0 2963.98 2806.30 45.37 o -2 5 0 89.88 91.39 11.82 o -1 5 0 2030.97 2002.10 30.91 o 0 5 0 205.05 202.06 9.84 o 1 5 0 3.26 4.74 7.53 o 2 5 0 597.28 609.71 11.32 o 3 5 0 330.17 338.87 8.02 o 4 5 0 4019.58 3974.67 37.57 o 5 5 0 681.48 700.03 13.08 o 6 5 0 2962.92 2953.64 34.77 o 7 5 0 533.17 531.09 19.07 o 8 5 0 107.35 105.20 22.14 o 9 5 0 32.96 36.45 47.68 o -4 6 0 575.55 581.24 31.83 o -3 6 0 7.24 12.73 17.04 o -2 6 0 62.89 61.80 13.73 o -1 6 0 41.67 47.84 12.17 o 0 6 0 197.73 203.39 14.70 o 1 6 0 2348.46 2326.51 29.96 o 2 6 0 28.56 43.28 9.76 o 3 6 0 3243.53 3144.35 31.56 o 4 6 0 915.60 910.70 20.13 o 5 6 0 713.00 672.09 18.11 o 6 6 0 191.64 207.87 15.96 o 7 6 0 11.09 21.56 15.07 o 8 6 0 195.04 223.74 19.83 o -3 7 0 95.93 90.81 25.05 o -2 7 0 264.25 279.37 21.58 o -1 7 0 23.12 24.83 15.32 o 0 7 0 1809.38 1786.30 38.86 o 1 7 0 740.94 768.46 32.24 o 2 7 0 353.52 374.35 16.61 o 3 7 0 720.74 706.32 18.56 o 4 7 0 0.50 2.30 12.44 o 5 7 0 45.56 42.58 12.07 o 6 7 0 173.91 172.11 19.46 o 7 7 0 561.30 539.66 26.04 o 8 7 0 412.96 429.01 26.34 o -1 8 0 431.26 422.41 26.44 o 0 8 0 564.38 561.13 27.65 o 1 8 0 17.26 15.94 13.83 o 2 8 0 139.40 127.19 13.93 o 3 8 0 17.56 13.58 14.02 o 4 8 0 466.15 483.94 21.04 o 5 8 0 506.76 497.64 21.30 o 6 8 0 586.79 578.34 27.73 o 7 8 0 610.22 669.11 29.81 o 8 8 0 0.03 7.92 31.94 o 0 9 0 3.01 15.53 27.44 o 1 9 0 104.30 96.24 21.05 o 2 9 0 174.61 170.47 18.64 o 3 9 0 231.57 228.22 18.44 o 4 9 0 820.43 832.25 26.72 o 5 9 0 12.03 9.95 15.94 o 6 9 0 409.22 423.90 28.46 o 3 10 0 1131.78 1113.10 55.21 o 4 10 0 56.15 39.11 32.28 o -6 -9 1 665.41 708.80 42.08 o -5 -9 1 346.09 327.86 20.98 o -4 -9 1 18.50 19.15 15.99 o -3 -9 1 133.03 120.20 17.68 o -2 -9 1 30.10 34.97 15.81 o -1 -9 1 294.55 314.58 25.77 o 0 -9 1 17.75 11.76 30.30 o -7 -8 1 247.04 255.26 23.67 o -6 -8 1 91.73 76.90 20.29 o -5 -8 1 0.59 4.73 13.86 o -4 -8 1 206.33 225.97 16.29 o -3 -8 1 10.12 16.01 12.71 o -2 -8 1 846.95 868.74 20.74 o -1 -8 1 899.29 902.84 24.84 o 0 -8 1 192.61 195.61 24.52 o 1 -8 1 1104.23 1133.57 47.55 o -8 -7 1 0.64 0.58 28.95 o -7 -7 1 126.40 115.12 18.24 o -6 -7 1 0.35 -3.48 15.13 o -5 -7 1 887.96 934.37 21.59 o -4 -7 1 1101.77 1100.44 23.44 o -3 -7 1 198.61 212.47 12.45 o -2 -7 1 2378.26 2269.19 28.16 o -1 -7 1 23.36 27.97 10.77 o 0 -7 1 238.87 238.98 19.76 o 1 -7 1 34.17 29.06 18.53 o 2 -7 1 35.87 38.58 22.05 o 3 -7 1 262.12 215.67 43.51 o -8 -6 1 211.96 230.99 25.87 o -7 -6 1 365.25 372.22 20.21 o -6 -6 1 530.25 541.08 21.10 o -5 -6 1 2051.28 2044.87 25.49 o -4 -6 1 13.65 12.26 9.43 o -3 -6 1 1547.94 1481.53 20.81 o -2 -6 1 59.07 70.93 8.45 o -1 -6 1 9.54 9.56 9.28 o 0 -6 1 377.28 399.61 14.94 o 1 -6 1 12.36 11.41 15.95 o 2 -6 1 2910.75 2971.02 44.14 o 3 -6 1 82.06 93.52 19.90 o 4 -6 1 763.31 778.74 40.20 o -8 -5 1 901.09 897.36 30.79 o -7 -5 1 71.31 75.87 15.01 o -6 -5 1 671.62 705.45 21.75 o -5 -5 1 204.71 202.43 10.27 o -4 -5 1 32.52 37.95 6.54 o -3 -5 1 134.11 138.29 7.26 o -2 -5 1 193.03 182.48 8.48 o -1 -5 1 2897.10 2793.02 29.28 o 0 -5 1 19.47 19.56 9.96 o 1 -5 1 3996.88 3947.22 51.92 o 2 -5 1 257.63 269.90 15.91 o 3 -5 1 342.96 339.09 21.59 o 4 -5 1 163.90 172.29 20.46 o 5 -5 1 0.36 -6.33 70.56 o -8 -4 1 133.26 117.58 21.83 o -7 -4 1 135.86 139.13 14.79 o -6 -4 1 440.60 430.41 14.92 o -5 -4 1 25.18 27.39 5.15 o -4 -4 1 1579.93 1590.52 15.00 o -3 -4 1 0.46 2.58 3.70 o -2 -4 1 5371.55 5193.37 29.06 o -1 -4 1 2742.25 2819.39 17.15 o 0 -4 1 1653.54 1645.19 17.27 o 1 -4 1 1576.25 1564.44 15.06 o 2 -4 1 14.65 17.14 7.54 o 3 -4 1 64.35 69.33 15.41 o 4 -4 1 21.54 21.20 16.86 o 5 -4 1 747.27 742.03 27.37 o -8 -3 1 7.20 5.16 17.29 o -7 -3 1 410.72 413.07 17.61 o -6 -3 1 68.82 79.57 10.98 o -5 -3 1 4002.87 3951.58 38.89 o -4 -3 1 1739.68 1748.62 11.19 o -3 -3 1 3181.21 3154.60 16.24 o -2 -3 1 5948.44 6038.24 26.85 o -1 -3 1 461.20 499.74 7.77 o 0 -3 1 135.30 146.36 7.28 o 1 -3 1 3.95 2.61 6.82 o 2 -3 1 2761.90 2708.70 24.65 o 3 -3 1 1119.71 1087.46 17.86 o 4 -3 1 1044.44 1022.32 25.21 o 5 -3 1 2282.94 2264.74 38.18 o 6 -3 1 17.38 19.96 19.38 o -8 -2 1 858.61 890.34 36.77 o -7 -2 1 446.08 454.38 18.92 o -6 -2 1 1441.94 1433.49 19.94 o -5 -2 1 3193.88 3217.66 20.92 o -4 -2 1 121.67 131.36 5.19 o -3 -2 1 642.17 640.92 5.84 o -2 -2 1 107.98 124.27 3.15 o -1 -2 1 4146.03 4251.61 15.17 o 0 -2 1 3821.59 3869.78 23.10 o 1 -2 1 2134.14 2110.48 19.50 o 2 -2 1 5983.92 5778.95 28.41 o 3 -2 1 89.48 102.19 7.24 o 4 -2 1 2257.20 2143.87 28.40 o 5 -2 1 193.99 208.89 16.60 o 6 -2 1 2.32 -1.38 17.12 o 7 -2 1 3.34 0.42 20.09 o -8 -1 1 685.13 750.19 52.13 o -7 -1 1 141.14 152.58 21.72 o -6 -1 1 891.43 921.87 16.22 o -5 -1 1 104.71 115.83 8.92 o -4 -1 1 224.56 221.33 7.27 o -3 -1 1 1141.39 1128.73 9.63 o -2 -1 1 2141.31 2172.88 17.81 o -1 -1 1 14533.59 14089.94 59.22 o 0 -1 1 472.96 495.87 4.07 o 1 -1 1 11812.26 11439.79 44.78 o 2 -1 1 940.52 948.96 8.92 o 3 -1 1 564.42 593.33 7.09 o 4 -1 1 13.50 15.93 3.37 o 5 -1 1 48.70 49.68 10.78 o 6 -1 1 924.87 951.53 25.65 o 7 -1 1 338.76 318.84 21.41 o -7 0 1 0.11 1.16 19.04 o -6 0 1 94.85 89.81 13.56 o -5 0 1 942.55 948.96 16.13 o -4 0 1 3144.03 3122.00 15.81 o -3 0 1 363.78 383.98 5.31 o -2 0 1 10791.19 10662.13 38.31 o 0 0 1 957.31 944.54 7.99 o 1 0 1 32.45 33.12 1.66 o 2 0 1 1.48 3.53 2.22 o 3 0 1 1576.88 1563.86 13.41 o 4 0 1 0.13 3.96 4.79 o 5 0 1 3634.08 3571.54 26.08 o 6 0 1 773.19 744.27 21.45 o 7 0 1 1215.48 1189.92 27.02 o 8 0 1 315.35 312.39 37.07 o -7 1 1 404.27 434.15 28.86 o -6 1 1 150.98 146.56 17.40 o -5 1 1 3360.15 3416.60 47.25 o -4 1 1 315.42 332.85 10.19 o -3 1 1 3050.69 3079.02 18.32 o -2 1 1 1699.52 1770.82 11.00 o -1 1 1 1155.71 1280.92 6.28 o 0 1 1 93.29 107.91 2.43 o 1 1 1 68.86 68.40 1.97 o 2 1 1 8660.44 8393.95 27.29 o 3 1 1 1481.28 1440.57 9.73 o 4 1 1 2330.17 2261.24 15.30 o 5 1 1 2485.81 2447.91 20.88 o 6 1 1 73.00 79.21 10.34 o 7 1 1 196.38 184.96 15.28 o 8 1 1 3.41 -0.81 19.46 o -7 2 1 72.01 65.36 31.29 o -6 2 1 1098.95 1105.33 33.12 o -5 2 1 676.75 667.80 23.77 o -4 2 1 181.51 173.56 11.44 o -3 2 1 12.97 16.17 3.96 o -2 2 1 0.04 2.39 3.49 o -1 2 1 4397.50 4460.40 20.96 o 0 2 1 1964.69 1972.34 10.56 o 1 2 1 8889.49 8856.35 39.54 o 2 2 1 8809.75 8505.12 24.54 o 3 2 1 227.85 216.99 4.04 o 4 2 1 3260.71 3314.31 16.07 o 5 2 1 16.89 12.92 4.06 o 6 2 1 208.68 200.06 9.64 o 7 2 1 395.81 396.87 17.00 o 8 2 1 715.30 730.05 26.28 o -6 3 1 38.03 47.49 18.99 o -5 3 1 3.91 4.44 16.89 o -4 3 1 1593.65 1562.97 28.54 o -3 3 1 379.35 382.85 13.59 o -2 3 1 3424.15 3385.05 21.29 o -1 3 1 5130.78 5019.67 24.81 o 0 3 1 121.51 121.20 6.03 o 1 3 1 4975.04 4974.78 25.84 o 2 3 1 32.06 32.70 3.87 o 3 3 1 0.17 2.44 2.44 o 4 3 1 500.33 509.12 6.93 o 5 3 1 735.05 745.12 8.66 o 6 3 1 2180.62 2166.20 22.71 o 7 3 1 64.24 63.79 11.40 o 8 3 1 1047.46 1078.68 28.48 o 9 3 1 141.42 126.40 31.23 o -5 4 1 684.55 704.64 31.44 o -4 4 1 890.94 857.06 28.02 o -3 4 1 420.08 430.17 17.04 o -2 4 1 2937.38 2792.50 31.20 o -1 4 1 14.78 12.92 6.87 o 0 4 1 820.02 889.50 14.11 o 1 4 1 219.84 237.91 6.58 o 2 4 1 717.00 719.27 8.29 o 3 4 1 3556.68 3492.75 32.85 o 4 4 1 6.88 7.27 2.55 o 5 4 1 5545.45 5487.44 44.87 o 6 4 1 376.74 377.91 11.77 o 7 4 1 674.32 681.94 18.20 o 8 4 1 120.77 123.81 16.58 o 9 4 1 1.31 -2.94 25.39 o -5 5 1 821.83 860.79 53.23 o -4 5 1 0.95 1.42 15.53 o -3 5 1 232.35 236.06 18.08 o -2 5 1 0.63 3.97 10.93 o -1 5 1 117.50 129.49 11.42 o 0 5 1 1520.63 1506.54 23.24 o 1 5 1 297.39 311.28 12.04 o 2 5 1 4877.68 4742.65 27.69 o 3 5 1 167.78 159.31 6.34 o 4 5 1 3875.19 3808.16 36.31 o 5 5 1 68.69 86.15 8.43 o 6 5 1 73.61 76.93 8.42 o 7 5 1 22.41 18.36 12.87 o 8 5 1 0.20 5.46 17.30 o 9 5 1 505.45 516.96 64.16 o -4 6 1 23.84 32.96 26.90 o -3 6 1 7.13 6.13 17.01 o -2 6 1 96.22 104.20 13.76 o -1 6 1 2050.45 2070.91 29.13 o 0 6 1 102.15 108.44 12.28 o 1 6 1 2731.05 2671.58 37.26 o 2 6 1 1089.16 1094.66 21.44 o 3 6 1 206.05 187.92 11.91 o 4 6 1 6.75 10.05 8.01 o 5 6 1 107.32 101.02 11.80 o 6 6 1 518.73 512.58 16.87 o 7 6 1 151.10 166.48 17.50 o 8 6 1 640.48 680.23 23.91 o -3 7 1 176.23 159.38 27.15 o -2 7 1 1524.91 1541.89 33.94 o -1 7 1 632.35 639.02 20.71 o 0 7 1 405.32 404.45 20.24 o 1 7 1 546.80 528.92 23.70 o 2 7 1 2.30 0.96 13.75 o 3 7 1 246.08 242.41 13.98 o 4 7 1 84.03 94.52 14.25 o 5 7 1 1407.17 1378.02 26.57 o 6 7 1 978.13 1027.11 23.75 o 7 7 1 216.97 237.20 21.78 o 8 7 1 620.32 654.63 26.56 o -1 8 1 3.15 -2.59 18.40 o 0 8 1 46.71 44.49 19.76 o 1 8 1 134.58 129.21 19.94 o 2 8 1 1082.14 1027.93 26.51 o 3 8 1 992.20 1009.87 23.88 o 4 8 1 292.85 278.99 18.69 o 5 8 1 831.42 825.68 25.32 o 6 8 1 61.78 63.92 14.10 o 7 8 1 154.67 169.90 21.25 o 8 8 1 7.58 13.73 28.36 o 0 9 1 312.32 302.89 36.48 o 1 9 1 298.30 286.90 26.43 o 2 9 1 974.67 1023.14 29.17 o 3 9 1 2.92 4.84 16.07 o 4 9 1 400.81 413.72 21.66 o 5 9 1 69.96 73.17 17.31 o 6 9 1 0.26 5.94 19.90 o 7 9 1 152.91 177.83 63.50 o 3 10 1 1.52 6.20 32.90 o 5 10 1 13.50 28.48 29.17 o -5 -9 2 2.64 7.20 17.89 o -4 -9 2 48.21 48.62 16.57 o -3 -9 2 481.65 534.12 23.21 o -2 -9 2 178.24 167.87 27.47 o -1 -9 2 367.57 402.68 38.09 o -7 -8 2 30.53 50.40 28.07 o -6 -8 2 303.74 345.05 24.10 o -5 -8 2 81.32 88.20 17.71 o -4 -8 2 840.91 874.21 25.44 o -3 -8 2 1064.84 1055.02 26.66 o -2 -8 2 133.55 139.44 13.74 o -1 -8 2 655.37 656.06 28.51 o 0 -8 2 6.24 13.58 22.01 o 1 -8 2 22.23 35.53 23.63 o -8 -7 2 1.02 35.89 44.26 o -7 -7 2 296.74 345.63 21.78 o -6 -7 2 713.52 683.00 23.29 o -5 -7 2 280.71 298.81 18.02 o -4 -7 2 1843.61 1777.23 31.04 o -3 -7 2 3.02 2.70 11.70 o -2 -7 2 118.34 110.59 11.96 o -1 -7 2 1.17 -2.14 10.75 o 0 -7 2 346.56 366.06 25.44 o 1 -7 2 806.00 789.06 30.81 o 2 -7 2 84.11 95.60 21.44 o -8 -6 2 126.85 135.77 32.49 o -7 -6 2 1374.47 1351.50 35.78 o -6 -6 2 33.00 28.25 14.14 o -5 -6 2 266.35 268.07 16.07 o -4 -6 2 2.27 1.91 9.40 o -3 -6 2 399.72 377.95 11.96 o -2 -6 2 988.74 986.07 17.06 o -1 -6 2 200.09 225.11 12.07 o 0 -6 2 3629.88 3650.61 48.05 o 1 -6 2 12.29 16.08 16.85 o 2 -6 2 891.88 882.00 31.66 o 3 -6 2 297.12 294.53 28.00 o 4 -6 2 1.79 9.25 35.70 o -8 -5 2 274.14 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