#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236564.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_2236564_Fobs loop_ _publ_author_name 'Yokota, Ruri' 'Kitamura, Chitoshi' 'Kawase, Takeshi' _publ_section_title ; 3,6-Dibromophenanthrene ; _journal_coeditor_code QK2043 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3100 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.813 _cell_angle_gamma 90.000 _cell_length_a 6.8697 _cell_length_b 3.9809 _cell_length_c 20.5002 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file qk2043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 36dbph in P 21, recalculations Vienna' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.48 _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' 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 -5 0 84.00 52.61 22.36 o 0 -4 0 244.78 235.69 9.44 o 1 -4 0 221.52 224.43 6.36 o 2 -4 0 71.56 76.29 5.91 o 3 -4 0 135.59 137.16 8.91 o 4 -4 0 91.53 92.65 7.49 o 5 -4 0 50.76 53.50 13.88 o 1 -3 0 1268.00 1263.93 12.32 o 2 -3 0 2583.08 2624.40 27.10 o 3 -3 0 537.23 547.65 12.37 o 4 -3 0 28.68 30.71 5.68 o 5 -3 0 423.17 433.31 14.80 o 6 -3 0 474.14 473.37 20.11 o 7 -3 0 52.93 45.97 10.53 o 0 -2 0 1484.59 1474.69 17.17 o 1 -2 0 676.48 664.15 7.81 o 2 -2 0 144.46 144.49 6.07 o 3 -2 0 491.47 492.72 17.18 o 4 -2 0 362.50 352.29 12.04 o 5 -2 0 552.81 557.48 21.54 o 6 -2 0 340.92 361.39 23.13 o 7 -2 0 163.42 164.20 13.09 o 8 -2 0 38.03 34.95 10.88 o 1 -1 0 7073.92 7368.55 57.11 o 2 -1 0 1460.32 1416.86 18.42 o 3 -1 0 961.29 962.13 17.57 o 4 -1 0 753.74 749.84 12.70 o 5 -1 0 1562.11 1568.51 60.16 o 6 -1 0 53.61 48.19 14.23 o 7 -1 0 264.87 260.10 23.48 o 8 -1 0 298.81 297.23 20.90 o 2 0 0 291.98 310.95 8.78 o 3 0 0 3864.56 3846.67 39.23 o 4 0 0 5306.26 5290.89 65.06 o 5 0 0 1554.65 1528.42 22.06 o 6 0 0 1426.57 1421.64 35.04 o 7 0 0 75.45 79.79 17.86 o 8 0 0 212.99 232.03 15.33 o 1 1 0 7135.93 7431.45 57.52 o 2 1 0 1445.64 1392.95 13.74 o 3 1 0 963.21 962.24 23.05 o 4 1 0 739.94 775.81 26.20 o 5 1 0 1594.29 1652.79 29.93 o 6 1 0 57.41 50.25 16.04 o 7 1 0 269.15 254.13 26.85 o 8 1 0 295.07 299.32 16.86 o 1 2 0 673.69 645.13 11.03 o 2 2 0 144.37 144.45 5.33 o 3 2 0 494.09 485.60 9.64 o 4 2 0 350.77 339.90 10.82 o 5 2 0 578.99 586.71 16.32 o 6 2 0 340.26 362.90 17.49 o 7 2 0 163.15 170.87 14.87 o 8 2 0 36.71 38.95 16.94 o 1 3 0 1243.20 1236.88 25.90 o 2 3 0 2590.36 2589.03 30.07 o 3 3 0 537.06 532.60 15.79 o 4 3 0 28.25 28.63 5.36 o 5 3 0 409.72 413.29 13.33 o 6 3 0 485.82 474.23 19.04 o 7 3 0 52.55 60.67 19.12 o 2 4 0 70.43 64.32 13.09 o 3 4 0 140.49 144.09 10.58 o 4 4 0 88.28 64.12 14.84 o 5 4 0 52.34 49.66 12.48 o -2 -5 1 177.38 178.47 6.34 o -1 -5 1 149.69 154.57 6.97 o 0 -5 1 2.62 4.31 3.93 o 1 -5 1 147.21 129.85 23.17 o 2 -5 1 148.29 142.43 25.30 o -5 -4 1 93.13 99.93 11.91 o -4 -4 1 377.45 381.64 12.48 o -3 -4 1 367.77 369.57 10.66 o -2 -4 1 45.73 45.74 5.31 o -1 -4 1 271.36 272.55 7.14 o 0 -4 1 827.68 831.99 9.69 o 1 -4 1 357.78 370.25 7.56 o 2 -4 1 51.29 54.30 5.90 o 3 -4 1 267.95 269.17 7.60 o 4 -4 1 205.94 211.93 8.38 o 5 -4 1 78.47 74.73 8.38 o -7 -3 1 35.82 40.03 17.54 o -6 -3 1 16.90 18.04 9.94 o -5 -3 1 110.35 124.30 11.84 o -4 -3 1 75.50 76.73 11.75 o -3 -3 1 27.81 27.24 6.27 o -2 -3 1 9.77 11.27 3.40 o -1 -3 1 120.62 121.11 4.10 o 0 -3 1 498.68 495.72 7.29 o 1 -3 1 624.30 644.18 7.34 o 2 -3 1 28.84 30.92 3.94 o 3 -3 1 760.15 779.91 15.90 o 4 -3 1 711.28 709.82 20.63 o 5 -3 1 178.17 177.23 12.76 o 6 -3 1 45.12 39.55 9.50 o 7 -3 1 313.05 344.41 26.65 o -8 -2 1 219.35 197.67 20.62 o -7 -2 1 497.04 508.10 23.23 o -6 -2 1 95.98 107.13 13.07 o -5 -2 1 175.19 184.92 9.44 o -4 -2 1 3128.31 3076.17 38.80 o -3 -2 1 1756.84 1725.46 35.96 o -2 -2 1 173.49 175.92 9.61 o -1 -2 1 2613.71 2649.70 18.32 o 0 -2 1 3699.22 3619.97 24.65 o 1 -2 1 3303.90 3357.19 24.23 o 2 -2 1 745.50 714.64 21.37 o 3 -2 1 1367.92 1338.22 15.81 o 4 -2 1 788.29 770.23 14.91 o 5 -2 1 532.89 532.17 13.10 o 6 -2 1 261.44 278.68 26.88 o 7 -2 1 76.29 50.80 18.58 o 8 -2 1 17.14 20.18 14.34 o -8 -1 1 25.01 26.28 12.18 o -7 -1 1 166.94 173.29 15.40 o -6 -1 1 789.35 816.63 32.89 o -5 -1 1 3248.80 3267.18 91.65 o -4 -1 1 13.60 12.10 8.11 o -3 -1 1 2622.53 2639.11 33.03 o -2 -1 1 5850.80 5851.36 97.36 o -1 -1 1 3132.55 3008.35 25.77 o 0 -1 1 2252.49 2357.51 14.42 o 1 -1 1 14037.59 14808.77 126.65 o 2 -1 1 3065.59 2909.19 31.09 o 3 -1 1 840.24 808.63 14.74 o 4 -1 1 460.84 454.81 16.25 o 5 -1 1 359.36 370.04 11.45 o 6 -1 1 979.99 979.95 32.35 o 7 -1 1 290.17 287.74 14.27 o 8 -1 1 129.45 133.97 13.38 o -8 0 1 70.00 62.93 20.78 o -7 0 1 13.18 11.70 9.47 o -6 0 1 45.30 43.81 10.24 o -5 0 1 166.50 171.65 15.64 o -4 0 1 53.08 59.83 6.18 o -3 0 1 27.17 34.91 5.79 o -2 0 1 37.24 47.71 5.48 o -1 0 1 118.09 118.76 2.96 o 1 0 1 739.83 741.28 8.07 o 2 0 1 2630.97 2716.39 41.00 o 3 0 1 1455.88 1485.60 17.98 o 4 0 1 9.51 7.48 4.24 o 5 0 1 1381.32 1369.52 29.48 o 6 0 1 1722.02 1716.84 53.90 o 7 0 1 314.35 320.56 14.50 o 8 0 1 43.98 52.69 19.16 o -8 1 1 24.24 24.58 12.05 o -7 1 1 168.12 186.01 17.42 o -6 1 1 761.01 784.27 19.63 o -5 1 1 3247.20 3295.96 67.89 o -4 1 1 13.69 18.72 8.76 o -3 1 1 2591.24 2612.73 65.26 o -2 1 1 5810.52 5793.95 54.41 o -1 1 1 3138.16 3018.23 21.77 o 0 1 1 2328.15 2428.40 20.48 o 1 1 1 13982.66 14824.77 124.45 o 2 1 1 3073.92 2944.68 26.13 o 3 1 1 845.08 807.79 10.15 o 4 1 1 461.64 467.37 12.05 o 5 1 1 377.44 376.42 26.36 o 6 1 1 1002.87 1015.64 22.79 o 7 1 1 272.51 267.29 14.78 o 8 1 1 133.41 121.16 15.06 o -8 2 1 218.04 242.38 20.57 o -7 2 1 489.37 500.51 19.46 o -6 2 1 92.54 94.44 10.44 o -5 2 1 165.32 176.66 11.48 o -4 2 1 3126.28 3070.39 38.83 o -3 2 1 1746.98 1727.24 19.40 o -2 2 1 177.00 172.51 4.53 o -1 2 1 2599.19 2648.82 28.13 o 1 2 1 3336.69 3364.49 32.26 o 2 2 1 772.49 769.84 10.82 o 3 2 1 1355.46 1359.37 16.29 o 4 2 1 805.06 780.00 12.19 o 5 2 1 534.46 530.83 12.67 o 6 2 1 260.03 258.73 17.68 o 7 2 1 81.86 88.65 13.21 o 8 2 1 17.05 6.13 7.43 o -7 3 1 35.76 34.85 18.02 o -6 3 1 15.97 10.05 9.72 o -5 3 1 109.06 102.96 8.32 o -4 3 1 76.78 71.57 7.92 o -3 3 1 29.18 27.25 5.67 o -2 3 1 10.42 10.27 5.96 o -1 3 1 122.55 119.79 9.86 o 1 3 1 615.57 642.63 20.00 o 2 3 1 28.39 30.85 4.66 o 3 3 1 759.46 788.49 18.03 o 4 3 1 723.02 726.51 14.99 o 5 3 1 176.04 171.31 9.05 o 6 3 1 47.87 41.43 12.86 o 7 3 1 309.24 324.03 27.23 o -5 4 1 97.90 81.94 23.18 o -4 4 1 375.34 390.15 16.37 o -3 4 1 369.22 375.09 13.72 o -2 4 1 44.98 41.68 11.08 o 2 4 1 53.34 48.97 7.77 o 3 4 1 268.20 245.94 22.27 o 4 4 1 203.80 201.20 14.70 o 5 4 1 79.24 68.77 14.12 o -2 -5 2 56.33 57.98 8.03 o -1 -5 2 73.86 67.32 7.38 o 0 -5 2 164.57 155.02 20.52 o 1 -5 2 43.56 30.66 8.56 o 2 -5 2 26.02 10.96 6.31 o -5 -4 2 41.44 37.70 8.68 o -4 -4 2 103.02 111.75 8.85 o -3 -4 2 267.55 273.70 9.73 o -2 -4 2 192.02 198.58 6.79 o -1 -4 2 342.13 339.42 9.61 o 0 -4 2 193.51 191.60 5.38 o 1 -4 2 253.87 264.18 6.49 o 2 -4 2 549.73 534.85 23.12 o 3 -4 2 190.50 196.81 7.66 o 4 -4 2 37.11 33.27 6.38 o 5 -4 2 266.78 279.40 18.39 o -7 -3 2 99.29 95.47 21.09 o -6 -3 2 513.51 552.54 27.69 o -5 -3 2 709.34 714.82 19.28 o -4 -3 2 276.82 281.36 13.78 o -3 -3 2 866.99 877.64 23.77 o -2 -3 2 1896.89 1910.90 22.53 o -1 -3 2 787.33 753.80 18.75 o 0 -3 2 124.03 126.54 4.09 o 1 -3 2 890.29 901.70 9.94 o 2 -3 2 941.30 942.63 10.74 o 3 -3 2 60.89 63.29 5.82 o 4 -3 2 24.00 22.44 8.90 o 5 -3 2 40.05 39.00 6.76 o 6 -3 2 20.67 20.52 10.82 o 7 -3 2 21.93 21.32 8.27 o -8 -2 2 118.92 117.69 24.11 o -7 -2 2 143.17 145.59 45.34 o -6 -2 2 76.21 72.69 11.08 o -5 -2 2 70.28 65.95 13.44 o -4 -2 2 2279.79 2277.73 53.09 o -3 -2 2 793.21 784.03 17.36 o -2 -2 2 1480.80 1479.98 36.73 o -1 -2 2 986.51 966.37 9.47 o 0 -2 2 653.77 644.23 5.99 o 1 -2 2 2899.91 3034.44 21.48 o 2 -2 2 6180.40 6329.49 53.90 o 3 -2 2 923.75 904.89 17.31 o 4 -2 2 118.15 115.26 8.68 o 5 -2 2 784.91 796.44 24.01 o 6 -2 2 947.39 984.81 24.98 o 7 -2 2 201.70 218.17 13.17 o 8 -2 2 190.36 198.49 29.70 o -8 -1 2 9.03 13.81 15.09 o -7 -1 2 28.35 22.11 11.02 o -6 -1 2 800.85 784.57 35.85 o -5 -1 2 328.28 339.63 20.37 o -4 -1 2 326.04 329.26 10.89 o -3 -1 2 1046.07 1042.52 13.30 o -2 -1 2 1190.01 1173.69 14.29 o -1 -1 2 3080.38 3053.43 30.16 o 0 -1 2 4923.86 5120.24 31.27 o 1 -1 2 5608.31 5863.50 44.22 o 2 -1 2 995.40 1010.17 11.96 o 3 -1 2 2844.54 2815.54 42.15 o 4 -1 2 3273.17 3255.70 97.54 o 5 -1 2 625.88 641.27 21.58 o 6 -1 2 57.09 47.49 14.03 o 7 -1 2 1034.04 1050.56 34.36 o 8 -1 2 297.58 311.21 27.61 o -8 0 2 707.81 690.32 36.50 o -7 0 2 851.74 851.70 25.71 o -6 0 2 190.34 193.18 13.57 o -5 0 2 1153.99 1149.68 19.28 o -4 0 2 4688.83 4690.41 54.41 o -3 0 2 3599.70 3629.61 40.61 o -2 0 2 2.48 6.85 3.74 o -1 0 2 4157.58 4081.76 33.74 o 1 0 2 4082.04 4062.73 35.88 o 2 0 2 57.02 67.68 5.67 o 3 0 2 1116.73 1148.28 23.74 o 4 0 2 337.54 330.09 10.74 o 5 0 2 1.62 2.98 5.59 o 6 0 2 468.46 453.65 16.87 o 7 0 2 184.59 182.77 20.68 o 8 0 2 4.01 5.42 7.56 o -8 1 2 9.35 0.76 16.08 o -7 1 2 29.23 25.17 11.68 o -6 1 2 803.13 832.04 31.72 o -5 1 2 335.97 350.60 15.26 o -4 1 2 340.96 337.66 17.97 o -3 1 2 1026.21 1020.71 19.57 o -2 1 2 1189.07 1184.64 14.54 o -1 1 2 3061.86 3018.45 23.72 o 0 1 2 5146.20 5141.27 59.91 o 1 1 2 5368.58 5607.20 152.65 o 2 1 2 991.73 1009.09 12.19 o 3 1 2 2822.73 2785.51 26.00 o 4 1 2 3275.83 3273.14 42.82 o 5 1 2 616.59 643.46 12.93 o 6 1 2 61.98 51.58 7.64 o 7 1 2 993.94 986.08 30.38 o 8 1 2 309.75 322.12 18.31 o -8 2 2 119.93 109.92 17.98 o -7 2 2 139.77 147.65 14.35 o -6 2 2 71.59 70.74 12.66 o -5 2 2 74.63 70.65 8.69 o -4 2 2 2296.70 2290.77 27.47 o -3 2 2 788.73 775.59 13.13 o -2 2 2 1456.79 1445.26 16.26 o -1 2 2 996.19 971.70 13.47 o 1 2 2 3051.21 3125.03 30.13 o 2 2 2 6025.63 6198.36 63.14 o 3 2 2 930.58 924.84 12.88 o 4 2 2 112.44 112.13 7.82 o 5 2 2 797.02 804.25 14.97 o 6 2 2 941.48 970.10 31.40 o 7 2 2 193.12 162.80 62.58 o 8 2 2 185.34 163.70 33.30 o -7 3 2 100.85 94.46 20.11 o -6 3 2 500.16 519.41 24.05 o -5 3 2 706.07 715.29 18.23 o -4 3 2 283.82 282.99 10.90 o -3 3 2 877.88 881.39 19.78 o -2 3 2 1896.44 1925.66 27.13 o -1 3 2 779.52 788.66 17.52 o 1 3 2 905.18 910.48 17.57 o 2 3 2 955.62 939.23 13.81 o 3 3 2 55.01 54.25 6.78 o 4 3 2 23.43 22.24 6.63 o 5 3 2 41.03 38.96 6.49 o 6 3 2 21.27 42.65 11.96 o 7 3 2 22.23 5.90 9.44 o -5 4 2 41.47 6.22 11.87 o -4 4 2 98.98 144.97 44.10 o -3 4 2 269.50 253.10 18.78 o -2 4 2 194.23 190.19 14.20 o 2 4 2 550.28 556.42 16.78 o 3 4 2 191.30 180.16 21.71 o 4 4 2 36.62 26.60 17.73 o 5 4 2 266.98 233.87 33.62 o -2 -5 3 80.68 83.30 9.03 o -1 -5 3 67.55 53.85 7.87 o 0 -5 3 78.84 60.93 9.71 o 1 -5 3 64.26 41.40 11.62 o -5 -4 3 106.52 103.68 17.13 o -4 -4 3 163.76 181.91 22.16 o -3 -4 3 351.96 350.00 10.89 o -2 -4 3 241.95 248.74 9.54 o -1 -4 3 247.02 241.23 8.74 o 0 -4 3 83.96 81.87 3.62 o 1 -4 3 67.48 74.84 3.82 o 2 -4 3 129.28 138.86 5.38 o 3 -4 3 169.99 149.30 25.18 o 4 -4 3 21.67 16.65 4.86 o 5 -4 3 102.15 102.20 9.03 o -7 -3 3 82.06 77.79 11.77 o -6 -3 3 10.86 12.51 9.91 o -5 -3 3 287.17 275.43 15.01 o -4 -3 3 352.22 360.94 13.08 o -3 -3 3 1247.58 1242.14 32.35 o -2 -3 3 15.23 12.57 5.37 o -1 -3 3 891.47 891.55 9.70 o 0 -3 3 2540.26 2572.75 18.98 o 1 -3 3 758.76 754.13 7.67 o 2 -3 3 318.24 332.37 6.83 o 3 -3 3 1806.59 1821.10 31.19 o 4 -3 3 1182.44 1208.01 23.53 o 5 -3 3 309.27 313.40 17.72 o 6 -3 3 50.81 43.99 11.35 o 7 -3 3 148.36 154.20 18.10 o -8 -2 3 201.79 207.99 19.45 o -7 -2 3 396.70 413.73 17.39 o -6 -2 3 124.66 121.64 13.47 o -5 -2 3 364.53 367.36 12.15 o -4 -2 3 834.00 849.44 16.96 o -3 -2 3 886.52 863.79 17.17 o -2 -2 3 938.13 947.62 19.23 o -1 -2 3 859.71 852.44 9.74 o 0 -2 3 589.60 590.34 5.55 o 1 -2 3 317.31 301.30 4.28 o 2 -2 3 1521.51 1514.60 15.45 o 3 -2 3 412.70 407.28 9.95 o 4 -2 3 1.04 1.12 4.58 o 5 -2 3 268.83 290.11 29.93 o 6 -2 3 241.26 245.28 19.34 o 7 -2 3 188.50 192.12 16.66 o 8 -2 3 31.87 23.09 11.87 o -8 -1 3 44.25 43.24 14.05 o -7 -1 3 252.72 257.25 24.00 o -6 -1 3 877.42 899.37 29.93 o -5 -1 3 807.33 791.14 20.71 o -4 -1 3 1001.93 1009.76 18.15 o -3 -1 3 2369.92 2419.56 28.31 o -2 -1 3 2356.42 2359.20 27.72 o -1 -1 3 1975.14 1936.81 18.71 o 0 -1 3 4162.09 4226.27 40.52 o 1 -1 3 1372.38 1365.30 12.23 o 2 -1 3 942.67 1006.11 12.30 o 3 -1 3 1501.64 1496.51 49.18 o 4 -1 3 1392.15 1365.40 38.08 o 5 -1 3 186.68 185.71 11.83 o 6 -1 3 266.04 269.89 13.42 o 7 -1 3 133.78 138.12 13.52 o 8 -1 3 80.40 82.46 19.82 o -8 0 3 16.01 16.79 10.04 o -7 0 3 35.92 31.76 16.44 o -6 0 3 441.39 433.32 17.83 o -5 0 3 1402.29 1390.59 31.65 o -4 0 3 196.64 199.43 10.61 o -3 0 3 1706.08 1673.20 26.23 o -2 0 3 10525.48 10351.55 123.68 o -1 0 3 9180.89 8979.71 84.13 o 1 0 3 9317.99 9337.84 62.38 o 2 0 3 13681.97 13293.95 213.22 o 3 0 3 3137.17 3160.96 78.64 o 4 0 3 191.07 194.89 12.47 o 5 0 3 3053.67 3030.97 85.31 o 6 0 3 1427.32 1409.86 33.34 o 7 0 3 123.85 131.33 19.13 o 8 0 3 86.07 81.91 13.59 o -8 1 3 45.62 38.43 11.84 o -7 1 3 252.75 211.21 62.81 o -6 1 3 883.75 899.89 24.70 o -5 1 3 811.07 781.92 26.01 o -4 1 3 1026.75 1039.41 30.57 o -3 1 3 2368.71 2415.94 93.70 o -2 1 3 2373.86 2361.48 24.73 o -1 1 3 1919.65 1879.87 21.79 o 1 1 3 1441.24 1441.32 15.51 o 2 1 3 947.18 986.25 10.22 o 3 1 3 1492.07 1468.60 20.36 o 4 1 3 1382.33 1402.56 22.23 o 5 1 3 193.74 194.93 14.42 o 6 1 3 270.06 275.02 18.37 o 7 1 3 145.55 151.49 11.73 o 8 1 3 72.78 63.03 21.90 o -8 2 3 204.25 207.94 17.31 o -7 2 3 402.79 435.61 21.62 o -6 2 3 125.89 119.76 13.99 o -5 2 3 369.67 366.28 11.96 o -4 2 3 845.59 858.24 15.35 o -3 2 3 888.53 850.16 14.70 o -2 2 3 923.79 921.33 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