#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017228.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_2017228_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Potenza, Joseph A.' _publ_section_title ; Structures of 1-hydrophenanthroimidazoles: building blocks in the synthesis of expanded-ring bis(imidazoles) ; _journal_coeditor_code FG3095 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o406 _journal_page_last o409 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.683 _cell_angle_beta 101.398 _cell_angle_gamma 104.109 _cell_length_a 8.4153 _cell_length_b 10.1387 _cell_length_c 17.2268 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8077 _[local]_cod_data_source_file fg3095IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' diBrH2m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.34 _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 1069.53 1063.76 38.81 o 2 0 0 2308.70 2327.62 67.73 o 3 0 0 5293.96 5438.79 157.59 o 4 0 0 396.74 323.35 37.03 o 5 0 0 513.20 660.36 22.55 o 6 0 0 355.73 283.08 35.07 o 7 0 0 54.19 34.98 15.85 o 8 0 0 81.92 79.23 19.08 o 9 0 0 194.02 195.53 23.11 o -9 1 0 59.32 100.41 21.17 o -8 1 0 0.19 0.00 17.15 o -7 1 0 287.00 209.34 20.70 o -6 1 0 1337.93 1369.14 48.37 o -5 1 0 27.08 12.76 11.16 o -4 1 0 2265.88 2140.24 63.22 o -3 1 0 1463.81 1347.70 40.22 o -2 1 0 76.41 49.90 6.70 o -1 1 0 14604.01 15110.86 1166.09 o 0 1 0 69.68 67.66 3.41 o 1 1 0 1031.89 1016.95 34.52 o 2 1 0 40936.15 44074.46 1262.44 o 3 1 0 4735.10 4688.52 136.05 o 4 1 0 1879.52 1839.73 54.99 o 5 1 0 2186.21 2076.42 62.33 o 6 1 0 213.58 262.23 17.32 o 7 1 0 354.10 361.32 17.65 o 8 1 0 167.14 118.19 31.90 o 9 1 0 1.62 0.00 41.73 o -10 2 0 9.24 0.00 22.47 o -9 2 0 10.75 5.55 19.92 o -8 2 0 469.28 466.34 28.72 o -7 2 0 1072.84 1121.71 47.40 o -6 2 0 127.99 92.54 13.56 o -5 2 0 1039.04 998.64 32.03 o -4 2 0 4173.72 4395.11 128.26 o -3 2 0 272.49 219.43 11.50 o -2 2 0 163.58 102.41 16.22 o -1 2 0 1268.90 1387.00 40.98 o 0 2 0 7183.23 9105.42 269.54 o 1 2 0 37680.61 42101.23 1352.07 o 2 2 0 1245.52 1144.94 30.30 o 3 2 0 1879.85 1961.37 51.25 o 4 2 0 4279.71 3769.71 96.89 o 5 2 0 951.03 894.16 26.65 o 6 2 0 135.80 164.29 16.48 o 7 2 0 53.72 101.21 18.35 o 8 2 0 2.99 32.07 33.19 o 9 2 0 168.74 207.55 68.92 o -10 3 0 56.36 71.96 24.16 o -9 3 0 164.85 231.90 30.81 o -8 3 0 187.11 202.69 21.15 o -7 3 0 11.78 19.18 20.13 o -6 3 0 3101.30 2846.44 107.08 o -5 3 0 1951.81 1975.60 75.40 o -4 3 0 89.28 79.03 6.78 o -3 3 0 507.75 507.11 24.43 o -2 3 0 771.13 809.30 25.39 o -1 3 0 667.80 724.57 22.64 o 0 3 0 21192.13 25369.15 636.85 o 1 3 0 28.22 37.59 6.86 o 2 3 0 1386.14 1478.73 53.01 o 3 3 0 10776.13 11009.88 338.17 o 4 3 0 2217.05 2152.17 57.05 o 5 3 0 239.74 210.38 11.63 o 6 3 0 480.60 408.15 34.69 o 7 3 0 164.05 189.59 18.61 o 8 3 0 6.71 0.00 32.69 o -10 4 0 1.63 41.70 38.54 o -9 4 0 1.04 0.00 21.66 o -8 4 0 130.12 153.51 45.31 o -7 4 0 461.75 488.67 27.92 o -6 4 0 1763.71 1792.10 70.77 o -5 4 0 19.96 28.84 16.47 o -4 4 0 3205.62 3050.19 102.38 o -3 4 0 4458.68 4292.29 162.48 o -2 4 0 3436.10 3792.42 110.64 o -1 4 0 2370.24 2700.19 79.08 o 0 4 0 99.51 103.26 7.65 o 1 4 0 1245.74 1627.31 42.37 o 2 4 0 17999.43 19735.56 584.35 o 3 4 0 574.15 601.53 24.18 o 4 4 0 9.38 0.00 10.88 o 5 4 0 2112.14 2042.53 72.39 o 6 4 0 373.05 376.55 31.71 o 7 4 0 147.71 143.50 19.81 o 8 4 0 9.65 0.00 32.53 o -10 5 0 2.73 0.00 30.62 o -9 5 0 7.92 0.00 21.12 o -8 5 0 1.19 10.69 17.78 o -7 5 0 332.76 343.38 71.21 o -6 5 0 75.38 92.94 15.25 o -5 5 0 1244.03 1139.47 54.03 o -4 5 0 5683.81 5573.15 162.85 o -3 5 0 412.45 408.82 15.95 o -2 5 0 2153.87 2290.42 68.17 o -1 5 0 1029.89 1017.62 34.23 o 0 5 0 317.58 311.20 11.54 o 1 5 0 1418.46 1265.59 33.95 o 2 5 0 28.37 48.73 24.66 o 3 5 0 29.01 16.29 11.79 o 4 5 0 3710.27 3504.26 108.60 o 5 5 0 211.52 250.35 18.50 o 6 5 0 120.15 95.44 17.98 o 7 5 0 98.69 64.60 20.46 o -9 6 0 0.36 0.00 21.71 o -8 6 0 32.96 33.90 19.38 o -7 6 0 52.46 81.52 20.89 o -6 6 0 382.40 363.99 29.52 o -5 6 0 1158.56 1169.48 54.47 o -4 6 0 78.13 84.91 10.66 o -3 6 0 1643.79 1778.44 54.65 o -2 6 0 4616.41 4957.35 144.95 o -1 6 0 3729.23 4336.01 126.82 o 0 6 0 1955.46 2059.29 54.09 o 1 6 0 20.16 37.57 11.10 o 2 6 0 523.77 482.98 20.99 o 3 6 0 2226.20 1976.04 63.68 o 4 6 0 82.18 83.35 16.06 o 5 6 0 107.23 116.31 20.94 o 6 6 0 544.70 531.14 29.04 o 7 6 0 98.69 119.12 32.50 o -9 7 0 2.50 15.12 62.48 o -8 7 0 19.90 19.18 21.21 o -7 7 0 12.56 0.00 17.17 o -6 7 0 33.27 43.25 19.70 o -5 7 0 2.65 0.00 37.49 o -4 7 0 1166.25 1193.71 39.47 o -3 7 0 2161.58 2128.00 65.05 o -2 7 0 219.74 219.92 12.71 o -1 7 0 1088.98 1257.95 39.83 o 0 7 0 1230.15 1245.85 50.69 o 1 7 0 1530.70 1529.38 50.44 o 2 7 0 418.01 384.94 20.26 o 3 7 0 15.51 5.90 15.13 o 4 7 0 162.29 163.85 25.10 o 5 7 0 296.11 274.28 23.08 o 6 7 0 52.25 72.48 25.25 o -9 8 0 22.81 46.36 44.55 o -8 8 0 2.88 97.08 23.45 o -7 8 0 73.98 55.78 28.23 o -6 8 0 74.77 88.39 33.72 o -5 8 0 89.47 103.85 17.85 o -4 8 0 1494.78 1517.16 63.93 o -3 8 0 8.24 18.34 18.51 o -2 8 0 764.57 832.29 29.18 o -1 8 0 1276.44 1257.04 52.71 o 0 8 0 763.41 725.85 82.08 o 1 8 0 533.00 502.76 23.20 o 2 8 0 334.63 366.87 21.30 o 3 8 0 261.29 259.21 23.98 o 4 8 0 116.37 130.62 19.95 o 5 8 0 1.46 19.30 24.86 o -8 9 0 124.46 113.69 24.52 o -7 9 0 6.15 2.60 19.79 o -6 9 0 2.10 0.00 18.10 o -5 9 0 42.50 37.11 56.85 o -4 9 0 66.07 40.74 14.99 o -3 9 0 342.09 386.80 18.51 o -2 9 0 2016.08 1982.96 117.71 o -1 9 0 5.10 0.00 17.51 o 0 9 0 90.66 88.39 21.07 o 1 9 0 1123.62 1106.29 49.28 o 2 9 0 316.68 341.80 22.31 o 3 9 0 124.04 125.48 20.05 o 4 9 0 0.97 0.00 20.72 o -8 10 0 88.55 104.51 96.86 o -7 10 0 19.85 8.77 53.94 o -6 10 0 86.05 109.48 24.51 o -5 10 0 2.77 0.00 45.69 o -4 10 0 93.41 85.29 13.72 o -3 10 0 665.54 663.60 36.37 o -2 10 0 21.67 41.91 20.32 o -1 10 0 236.97 250.50 24.37 o 0 10 0 369.92 458.12 31.20 o 1 10 0 65.93 44.03 21.45 o 2 10 0 108.28 92.68 19.11 o 3 10 0 66.23 66.83 21.64 o -7 11 0 10.16 0.00 33.96 o -6 11 0 17.93 20.39 21.46 o -5 11 0 66.77 48.86 34.72 o -4 11 0 91.62 133.16 24.03 o -3 11 0 21.82 5.72 21.84 o -2 11 0 0.99 0.00 21.14 o -1 11 0 147.58 153.55 24.94 o 0 11 0 1.81 19.85 23.17 o 1 11 0 24.81 5.39 26.36 o -4 12 0 49.68 169.12 71.16 o -3 12 0 5.27 17.47 24.01 o -2 12 0 98.17 122.62 25.75 o -1 12 0 0.14 12.33 24.93 o 1 -12 1 131.07 103.55 31.91 o 2 -12 1 21.34 11.64 33.67 o 3 -12 1 162.52 222.35 28.03 o 4 -12 1 35.69 0.00 68.11 o 5 -12 1 163.52 237.03 82.70 o -1 -11 1 109.04 148.79 26.23 o 0 -11 1 512.86 542.89 64.43 o 1 -11 1 15.28 42.89 22.67 o 2 -11 1 40.49 72.03 28.71 o 3 -11 1 10.90 0.00 21.85 o 4 -11 1 741.34 786.46 88.52 o 5 -11 1 58.08 58.98 20.03 o 6 -11 1 14.44 9.31 23.75 o 7 -11 1 2.66 27.87 21.81 o -3 -10 1 1.96 40.50 20.62 o -2 -10 1 118.09 114.12 19.73 o -1 -10 1 46.41 100.31 22.21 o 0 -10 1 6.08 19.90 22.08 o 1 -10 1 200.08 235.10 24.61 o 2 -10 1 860.74 881.20 43.17 o 3 -10 1 11.31 27.89 19.39 o 4 -10 1 467.72 487.18 22.97 o 5 -10 1 15.29 3.36 33.53 o 6 -10 1 28.69 55.71 21.10 o 7 -10 1 3.68 0.00 25.61 o 8 -10 1 41.81 75.37 24.78 o -4 -9 1 48.33 43.53 32.25 o -3 -9 1 83.85 126.84 20.64 o -2 -9 1 11.99 24.37 16.60 o -1 -9 1 0.93 12.10 32.05 o 0 -9 1 433.21 385.84 27.47 o 1 -9 1 1146.18 1263.01 86.71 o 2 -9 1 14.22 16.61 32.00 o 3 -9 1 408.06 455.86 21.76 o 4 -9 1 174.68 170.66 21.20 o 5 -9 1 120.83 227.02 65.72 o 6 -9 1 199.92 203.02 24.17 o 7 -9 1 59.28 108.45 35.77 o 8 -9 1 18.91 5.98 62.57 o -5 -8 1 191.65 233.93 23.37 o -4 -8 1 225.53 243.72 21.73 o -3 -8 1 136.64 131.03 17.56 o -2 -8 1 134.74 131.24 16.96 o -1 -8 1 239.96 267.46 19.96 o 0 -8 1 407.40 423.80 24.61 o 1 -8 1 95.37 81.73 18.60 o 2 -8 1 313.14 306.84 15.31 o 3 -8 1 1209.02 1249.04 40.97 o 4 -8 1 284.67 289.21 15.92 o 5 -8 1 1002.98 960.97 45.86 o 6 -8 1 24.20 21.69 18.86 o 7 -8 1 58.74 73.60 21.10 o 8 -8 1 89.15 127.58 50.13 o 9 -8 1 30.43 108.47 105.07 o -6 -7 1 44.86 64.17 24.29 o -5 -7 1 3.60 10.45 19.31 o -4 -7 1 47.62 59.54 17.49 o -3 -7 1 77.22 83.77 14.98 o -2 -7 1 1790.44 1761.33 60.06 o -1 -7 1 3.78 7.34 12.10 o 0 -7 1 259.08 280.94 26.37 o 1 -7 1 488.99 466.53 22.73 o 2 -7 1 743.63 815.02 27.89 o 3 -7 1 2.34 0.00 10.23 o 4 -7 1 377.87 373.80 16.98 o 5 -7 1 797.04 774.97 38.13 o 6 -7 1 300.25 308.35 48.27 o 7 -7 1 214.56 223.99 23.52 o 8 -7 1 48.28 102.34 21.79 o 9 -7 1 9.23 0.00 57.85 o -7 -6 1 41.76 59.57 22.02 o -6 -6 1 3.41 10.28 19.33 o -5 -6 1 35.96 38.24 17.43 o -4 -6 1 461.62 499.07 23.99 o -3 -6 1 340.35 414.13 20.60 o -2 -6 1 68.90 49.85 11.58 o -1 -6 1 348.20 340.99 17.01 o 0 -6 1 3712.79 4042.39 149.38 o 1 -6 1 1.66 0.00 11.97 o 2 -6 1 605.13 647.02 29.54 o 3 -6 1 318.66 290.24 13.60 o 4 -6 1 745.19 764.90 26.56 o 5 -6 1 78.68 63.46 14.31 o 6 -6 1 514.08 431.19 36.20 o 7 -6 1 7.54 0.00 48.31 o 8 -6 1 119.57 117.37 21.45 o 9 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0.00 15.67 o 8 -4 1 1.61 27.65 19.49 o 9 -4 1 40.98 56.07 23.16 o 10 -4 1 59.17 83.21 24.28 o -8 -3 1 219.88 224.43 41.06 o -7 -3 1 181.84 241.61 22.12 o -6 -3 1 1.12 4.59 14.27 o -5 -3 1 544.10 552.85 18.76 o -4 -3 1 256.99 238.29 10.64 o -3 -3 1 121.01 185.56 9.14 o -2 -3 1 4107.69 4686.22 140.57 o -1 -3 1 7238.18 7684.41 228.28 o 0 -3 1 9379.66 11143.04 330.64 o 1 -3 1 296.72 273.87 13.16 o 2 -3 1 0.74 0.00 4.55 o 3 -3 1 819.35 658.80 23.21 o 4 -3 1 7.61 20.42 9.62 o 5 -3 1 1447.92 1437.45 56.98 o 6 -3 1 517.54 505.36 26.28 o 7 -3 1 3.83 36.05 20.03 o 8 -3 1 0.31 11.86 36.06 o 9 -3 1 33.08 32.80 22.23 o 10 -3 1 5.06 12.85 24.09 o -9 -2 1 1.51 36.07 52.37 o -8 -2 1 30.98 0.00 31.10 o -7 -2 1 3.18 9.61 15.95 o -6 -2 1 2123.21 2036.99 55.48 o -5 -2 1 760.44 699.63 21.88 o -4 -2 1 649.16 603.61 18.60 o -3 -2 1 1467.93 1590.20 41.85 o -2 -2 1 3314.85 3016.96 86.33 o -1 -2 1 2.66 11.21 5.36 o 0 -2 1 41.58 67.20 5.36 o 1 -2 1 7403.35 8287.34 298.39 o 2 -2 1 61746.32 66978.80 2875.46 o 3 -2 1 407.94 306.93 16.45 o 4 -2 1 1600.26 1568.62 47.61 o 5 -2 1 1251.01 1225.58 67.71 o 6 -2 1 11.89 12.60 13.41 o 7 -2 1 38.24 63.61 51.51 o 8 -2 1 4.45 16.77 18.80 o 9 -2 1 2.51 0.00 22.18 o -9 -1 1 33.25 47.04 40.40 o -8 -1 1 402.10 501.92 53.13 o -7 -1 1 1105.15 1015.82 34.29 o -6 -1 1 29.24 28.83 15.37 o -5 -1 1 39.43 29.24 8.66 o -4 -1 1 3495.63 3481.45 101.76 o -3 -1 1 149.79 160.91 7.75 o -2 -1 1 3598.01 3602.69 104.22 o -1 -1 1 7.29 10.73 6.34 o 0 -1 1 1877.70 2207.52 121.71 o 1 -1 1 3340.45 3481.17 131.49 o 2 -1 1 4768.04 5280.19 291.88 o 3 -1 1 479.52 538.49 17.39 o 4 -1 1 3109.26 3245.35 94.99 o 5 -1 1 2729.41 2520.68 74.79 o 6 -1 1 1312.01 1250.45 39.74 o 7 -1 1 126.14 127.19 17.80 o 8 -1 1 2.88 12.63 20.03 o 9 -1 1 53.52 81.90 20.81 o -9 0 1 12.49 6.24 26.09 o -8 0 1 82.23 95.33 23.66 o -7 0 1 12.88 5.38 14.92 o -6 0 1 504.39 497.85 19.15 o -5 0 1 3128.37 2941.78 86.77 o -4 0 1 7.80 7.74 6.35 o -3 0 1 1130.14 979.95 29.74 o -2 0 1 8902.13 9840.54 283.45 o -1 0 1 2785.90 2732.83 78.94 o 1 0 1 35.15 30.28 4.17 o 2 0 1 4408.13 4969.35 143.86 o 3 0 1 3691.67 3652.00 106.21 o 4 0 1 376.19 364.54 13.91 o 5 0 1 934.76 975.33 31.80 o 6 0 1 453.36 465.89 25.02 o 7 0 1 828.75 865.99 39.12 o 8 0 1 429.37 398.21 26.25 o 9 0 1 12.93 49.60 46.93 o -10 1 1 46.64 56.96 22.44 o -9 1 1 128.76 171.61 22.20 o -8 1 1 8.57 2.30 16.77 o -7 1 1 52.47 68.11 18.17 o -6 1 1 641.08 532.33 20.01 o -5 1 1 6.66 11.95 7.28 o -4 1 1 131.14 118.01 10.21 o -3 1 1 3987.94 4007.56 116.50 o -2 1 1 6972.90 7968.87 229.01 o -1 1 1 1107.76 1024.56 41.34 o 0 1 1 2199.18 2378.21 70.68 o 1 1 1 10737.56 12133.83 391.62 o 2 1 1 18.38 14.09 8.47 o 3 1 1 28.58 46.01 18.40 o 4 1 1 1162.49 1096.94 34.10 o 5 1 1 953.32 894.05 29.46 o 6 1 1 1325.53 1119.07 42.49 o 7 1 1 26.39 30.39 20.13 o 8 1 1 8.76 0.00 30.54 o 9 1 1 136.95 197.87 39.16 o -10 2 1 52.69 70.64 23.57 o -9 2 1 67.87 115.89 40.83 o -8 2 1 96.39 102.76 30.81 o -7 2 1 58.48 94.88 26.23 o -6 2 1 200.48 195.75 12.41 o -5 2 1 768.33 828.08 30.38 o -4 2 1 4413.53 3995.81 116.78 o -3 2 1 119.74 137.08 8.01 o -2 2 1 8993.39 9620.66 360.26 o -1 2 1 19312.85 21446.91 615.23 o 0 2 1 300.31 318.79 18.20 o 1 2 1 2416.79 2510.25 109.33 o 2 2 1 67.92 58.68 5.49 o 3 2 1 959.84 1130.21 30.90 o 4 2 1 2197.56 2385.89 62.56 o 5 2 1 156.14 143.86 10.26 o 6 2 1 161.38 128.70 22.79 o 7 2 1 171.46 204.84 24.00 o 8 2 1 156.04 180.60 62.48 o -10 3 1 107.34 67.80 26.28 o -9 3 1 154.30 168.74 32.67 o -8 3 1 7.80 5.12 21.65 o -7 3 1 0.54 0.00 13.86 o -6 3 1 2.22 19.72 9.54 o -5 3 1 227.99 167.62 22.51 o -4 3 1 865.31 790.25 25.72 o -3 3 1 274.70 266.49 10.99 o -2 3 1 6519.12 6356.23 183.35 o -1 3 1 32.17 26.50 5.14 o 0 3 1 911.11 1024.38 27.47 o 1 3 1 3003.47 3283.74 83.49 o 2 3 1 123.63 129.78 7.93 o 3 3 1 659.22 672.26 20.21 o 4 3 1 287.66 292.21 12.47 o 5 3 1 42.78 46.50 11.45 o 6 3 1 232.56 253.62 30.13 o 7 3 1 40.13 30.27 20.86 o 8 3 1 141.92 178.85 36.18 o -10 4 1 11.98 47.59 54.61 o -9 4 1 0.51 20.15 24.90 o -8 4 1 32.37 57.39 19.89 o -7 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24.50 o -2 -2 20 0.34 0.00 22.06 o -1 -2 20 603.85 582.20 34.06 o 0 -2 20 195.77 184.08 25.04 o 1 -2 20 104.95 136.31 35.01 o -5 -1 20 1.41 0.00 31.95 o -4 -1 20 21.58 53.14 25.08 o -3 -1 20 22.25 29.86 23.82 o -2 -1 20 167.37 204.96 25.39 o -1 -1 20 12.34 34.80 33.72 o 0 -1 20 19.35 4.18 22.96 o -5 0 20 176.14 235.35 29.48 o -4 0 20 93.80 106.08 35.44 o -3 0 20 6.54 39.07 22.25 o -2 0 20 1.19 6.55 22.28 o -1 0 20 22.80 41.17 22.12 o 0 0 20 167.40 148.48 25.95 o -4 1 20 61.65 55.20 27.61 o -3 1 20 26.42 22.18 33.00 o -2 1 20 25.52 39.20 27.61 o -1 1 20 130.21 149.50 24.75 o -2 -4 21 11.02 42.96 26.64 o -1 -4 21 17.61 33.78 24.77 o -3 -3 21 44.07 81.70 28.15 o -2 -3 21 25.57 56.49 25.43 o -1 -3 21 136.64 146.40 25.61 o -3 -2 21 296.96 330.30 30.49 o -2 -2 21 28.32 0.00 23.44 o -1 -2 21 39.84 56.33 24.38 o -3 -1 21 2.23 0.00 35.53 o -2 -1 21 31.59 16.47 30.91 o