#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012401.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_2012401_Fobs loop_ _publ_author_name 'Sekine, Akiko' 'Uekusa, Hidehiro' 'Ohashi, Yuji' 'Yoshimura, Kimihiro' 'Yagi, Mikio' 'Higuchi, Jiro' _publ_section_title ; 4-Nitro-9,10-dihydrophenanthrene and a polymorphic form of 4-nitrophenanthrene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1462 _journal_page_last 1464 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _exptl_crystal_F_000 488.00 _cod_data_source_file ta1338Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4-ndhp3 1992.8.19.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 900.78 851.30 27.34 o 4 0 0 319.08 311.09 9.78 o 6 0 0 18.18 18.63 1.62 o 8 0 0 5.06 6.91 1.27 o 1 1 0 1583.13 1528.76 48.80 o 2 1 0 98.98 100.61 3.30 o 3 1 0 2225.77 2229.99 69.77 o 4 1 0 96.31 93.74 3.35 o 5 1 0 416.12 422.81 13.28 o 6 1 0 267.95 259.21 8.55 o 7 1 0 104.54 96.16 3.87 o 8 1 0 87.13 86.11 4.01 o 9 1 0 21.76 26.71 2.35 o 0 2 0 581.94 540.14 17.03 o 1 2 0 2157.55 2138.11 67.70 o 2 2 0 14688.23 13494.01 410.80 o 3 2 0 67.72 58.55 2.26 o 4 2 0 339.41 322.15 10.13 o 5 2 0 72.97 74.82 2.96 o 6 2 0 65.89 69.07 2.96 o 7 2 0 166.88 164.33 5.85 o 8 2 0 3.81 5.19 1.23 o 9 2 0 22.47 21.52 2.21 o 1 3 0 7006.47 6436.21 197.63 o 2 3 0 251.82 241.22 8.07 o 3 3 0 4177.88 4255.73 136.86 o 4 3 0 17.85 16.19 1.28 o 5 3 0 303.54 284.42 9.16 o 6 3 0 95.82 94.69 3.76 o 7 3 0 4.87 3.71 0.79 o 8 3 0 20.18 25.56 2.39 o 9 3 0 0.03 -2.51 1.80 o 0 4 0 1516.01 1349.04 42.17 o 1 4 0 813.11 791.20 25.68 o 2 4 0 44.94 50.84 1.98 o 3 4 0 0.85 5.02 0.58 o 4 4 0 229.36 244.14 7.84 o 5 4 0 295.48 286.81 9.25 o 6 4 0 0.38 0.92 0.69 o 7 4 0 15.14 17.02 1.65 o 8 4 0 53.36 58.07 3.21 o 9 4 0 10.71 7.45 1.14 o 1 5 0 1024.03 1008.80 32.63 o 2 5 0 2126.42 2239.39 70.16 o 3 5 0 526.20 531.56 17.22 o 4 5 0 663.87 692.59 22.36 o 5 5 0 55.68 53.27 2.41 o 6 5 0 0.20 2.02 0.69 o 7 5 0 36.80 36.87 2.68 o 8 5 0 7.78 7.93 1.23 o 9 5 0 3.73 1.73 1.84 o 0 6 0 852.74 875.64 28.93 o 1 6 0 0.33 0.34 0.80 o 2 6 0 1237.69 1298.63 42.37 o 3 6 0 232.19 260.67 8.32 o 4 6 0 287.13 278.63 8.95 o 5 6 0 15.81 12.30 1.03 o 6 6 0 49.38 48.17 2.40 o 7 6 0 9.45 7.47 1.27 o 8 6 0 0.12 -3.18 2.05 o 9 6 0 6.71 4.72 1.05 o 1 7 0 32.26 30.10 1.48 o 2 7 0 557.08 578.86 18.69 o 3 7 0 226.97 258.97 8.32 o 4 7 0 335.26 322.59 10.32 o 5 7 0 128.22 115.42 4.27 o 6 7 0 21.09 21.18 1.67 o 7 7 0 53.12 58.95 3.23 o 8 7 0 128.61 142.86 5.45 o 9 7 0 61.97 63.72 3.05 o 0 8 0 363.95 380.10 12.71 o 1 8 0 2703.08 2792.78 87.77 o 2 8 0 199.01 222.46 7.21 o 3 8 0 0.91 -1.58 1.12 o 4 8 0 6.22 4.13 0.72 o 5 8 0 7.43 8.55 0.83 o 6 8 0 49.40 58.43 3.20 o 7 8 0 2.13 1.09 2.16 o 8 8 0 76.23 70.71 3.49 o 9 8 0 2.85 4.15 0.87 o 1 9 0 208.25 245.48 7.90 o 2 9 0 45.59 52.22 2.32 o 3 9 0 31.70 41.92 2.08 o 4 9 0 96.57 109.34 4.10 o 5 9 0 0.01 0.97 1.24 o 6 9 0 16.69 16.91 1.40 o 7 9 0 24.57 25.01 2.48 o 8 9 0 0.07 1.69 1.73 o 0 10 0 24.31 23.41 1.51 o 1 10 0 770.20 807.84 26.01 o 2 10 0 1.48 4.23 0.68 o 3 10 0 139.48 148.67 5.24 o 4 10 0 1.70 1.77 0.72 o 5 10 0 7.00 9.61 1.22 o 6 10 0 14.40 13.16 1.34 o 7 10 0 47.46 47.75 2.89 o 8 10 0 23.07 27.78 2.15 o 1 11 0 9.69 10.32 0.96 o 2 11 0 45.61 44.92 2.24 o 3 11 0 31.68 31.56 1.95 o 4 11 0 26.52 28.52 1.97 o 5 11 0 75.01 73.16 3.59 o 6 11 0 9.87 7.46 1.25 o 7 11 0 74.44 74.47 3.51 o 8 11 0 0.01 -1.39 1.55 o 0 12 0 4.87 2.40 0.73 o 1 12 0 0.00 0.73 1.15 o 2 12 0 4.82 2.68 0.74 o 3 12 0 17.98 20.21 1.70 o 4 12 0 15.92 20.08 1.78 o 5 12 0 28.71 23.98 1.87 o 6 12 0 0.00 -1.28 2.08 o 7 12 0 0.71 0.95 1.02 o 1 13 0 37.03 36.54 2.11 o 2 13 0 117.71 124.94 4.69 o 3 13 0 102.27 100.63 4.44 o 4 13 0 22.65 22.25 1.82 o 5 13 0 7.59 9.28 1.27 o 6 13 0 57.98 53.26 3.00 o 7 13 0 41.23 41.45 2.43 o 0 14 0 79.69 74.57 3.68 o 1 14 0 34.13 27.82 2.66 o 2 14 0 1.31 0.09 2.16 o 3 14 0 28.51 19.44 1.82 o 4 14 0 259.62 257.72 8.88 o 5 14 0 95.26 99.78 4.24 o 6 14 0 0.48 3.62 0.99 o 1 15 0 3.51 3.16 1.28 o 2 15 0 27.11 27.33 1.96 o 3 15 0 16.40 16.73 1.46 o 4 15 0 63.40 55.60 3.18 o 5 15 0 0.05 1.83 1.06 o 6 15 0 1.20 1.91 0.92 o 0 16 0 5.61 4.72 1.22 o 1 16 0 38.54 40.08 2.74 o 2 16 0 47.97 49.97 3.11 o 3 16 0 62.12 53.67 3.17 o 4 16 0 0.08 -0.42 1.85 o 5 16 0 1.54 1.08 1.74 o 1 17 0 0.40 0.97 1.95 o 2 17 0 42.67 38.27 2.68 o 3 17 0 12.00 9.45 1.15 o 4 17 0 0.07 0.39 1.14 o 0 18 0 1.44 0.89 1.81 o 1 18 0 23.28 22.14 2.14 o 2 18 0 0.17 -0.45 1.68 o 3 18 0 9.99 14.05 1.30 o -8 0 1 52.24 56.78 3.16 o -6 0 1 7.03 9.02 0.83 o -4 0 1 1428.31 1456.44 47.69 o -2 0 1 3319.30 3262.14 103.74 o 0 0 1 7833.33 6533.09 198.66 o 2 0 1 1099.38 1081.09 34.51 o 4 0 1 374.96 363.96 11.39 o 6 0 1 10.53 11.30 1.06 o 8 0 1 54.49 54.10 3.16 o -9 1 1 0.00 0.52 1.83 o -8 1 1 15.48 15.70 1.39 o -7 1 1 10.98 11.12 1.13 o -6 1 1 12.28 14.30 1.42 o -5 1 1 192.51 192.93 6.42 o -4 1 1 463.82 492.48 16.18 o -3 1 1 402.77 396.31 12.94 o -2 1 1 249.49 234.68 7.82 o -1 1 1 41.40 47.96 1.67 o 0 1 1 512.56 487.66 15.61 o 1 1 1 412.14 404.11 13.62 o 2 1 1 18706.88 16988.48 516.09 o 3 1 1 329.69 297.03 10.02 o 4 1 1 179.03 203.33 6.60 o 5 1 1 174.35 185.16 6.22 o 6 1 1 5.08 5.38 0.77 o 7 1 1 52.54 53.55 2.61 o 8 1 1 44.08 46.52 2.87 o 9 1 1 39.69 39.35 2.67 o -9 2 1 33.51 33.14 2.57 o -8 2 1 21.71 23.44 2.39 o -7 2 1 11.59 14.41 1.13 o -6 2 1 128.04 126.43 4.62 o -5 2 1 225.85 229.84 7.52 o -4 2 1 215.86 206.04 6.67 o -3 2 1 23.84 17.56 1.24 o -2 2 1 1941.91 1978.78 65.81 o -1 2 1 1.28 1.07 0.36 o 0 2 1 43.95 41.82 1.46 o 1 2 1 5712.06 5472.48 168.93 o 2 2 1 5990.13 5855.61 182.51 o 3 2 1 2690.61 2744.34 91.74 o 4 2 1 67.98 59.46 2.43 o 5 2 1 51.67 51.74 2.29 o 6 2 1 3.64 4.78 0.75 o 7 2 1 1.00 0.34 1.34 o 8 2 1 25.26 23.70 2.45 o 9 2 1 39.47 36.61 2.65 o -9 3 1 19.74 21.87 2.19 o -8 3 1 3.40 3.99 1.23 o -7 3 1 112.19 117.06 4.43 o -6 3 1 286.77 286.52 9.38 o -5 3 1 108.77 118.43 4.24 o -4 3 1 28.22 29.96 1.59 o -3 3 1 268.07 246.66 7.79 o -2 3 1 1564.29 1560.33 49.27 o -1 3 1 2187.02 2033.09 66.13 o 0 3 1 779.42 744.41 23.90 o 1 3 1 3178.93 2946.15 93.78 o 2 3 1 2876.10 3025.35 98.16 o 3 3 1 486.82 500.49 16.16 o 4 3 1 665.86 656.05 21.17 o 5 3 1 11.06 7.59 0.75 o 6 3 1 4.86 5.70 0.78 o 7 3 1 18.17 20.63 1.73 o 8 3 1 0.12 1.55 2.03 o 9 3 1 0.19 -1.13 1.82 o -9 4 1 14.29 19.80 2.05 o -8 4 1 2.32 5.93 1.19 o -7 4 1 1.75 3.17 1.19 o -6 4 1 250.69 243.07 8.11 o -5 4 1 0.54 3.93 0.68 o -4 4 1 44.74 46.38 2.07 o -3 4 1 0.51 0.23 0.90 o -2 4 1 38.65 36.49 1.60 o -1 4 1 434.28 415.38 13.19 o 0 4 1 745.18 643.21 21.25 o 1 4 1 146.81 146.69 4.69 o 2 4 1 260.31 271.17 9.15 o 3 4 1 85.92 96.50 3.38 o 4 4 1 840.33 914.92 29.00 o 5 4 1 325.32 317.31 10.20 o 6 4 1 0.02 1.00 0.71 o 7 4 1 19.75 18.84 1.72 o 8 4 1 3.44 -0.75 2.08 o 9 4 1 0.00 0.65 1.24 o -9 5 1 10.85 10.39 1.16 o -8 5 1 101.97 107.46 4.54 o -7 5 1 0.66 3.12 1.18 o -6 5 1 15.04 16.81 1.59 o -5 5 1 0.02 -0.41 1.10 o -4 5 1 179.62 171.39 5.73 o -3 5 1 155.79 172.26 5.65 o -2 5 1 74.36 70.98 2.58 o -1 5 1 8.55 12.76 0.97 o 0 5 1 198.29 175.34 5.56 o 1 5 1 440.23 405.46 13.06 o 2 5 1 62.26 61.69 2.34 o 3 5 1 950.22 930.36 29.24 o 4 5 1 4.80 7.99 0.83 o 5 5 1 27.93 25.63 1.70 o 6 5 1 303.58 291.86 9.59 o 7 5 1 0.14 -0.24 2.06 o 8 5 1 11.58 9.75 1.29 o 9 5 1 24.98 27.46 2.24 o -9 6 1 32.83 31.32 2.31 o -8 6 1 2.46 1.31 1.42 o -7 6 1 29.69 34.43 2.72 o -6 6 1 0.67 1.02 1.15 o -5 6 1 47.70 45.25 2.25 o -4 6 1 450.46 464.84 14.53 o -3 6 1 371.28 411.89 13.84 o -2 6 1 30.34 26.28 1.40 o -1 6 1 0.00 -1.96 0.84 o 0 6 1 0.00 -0.07 0.81 o 1 6 1 83.78 84.60 2.96 o 2 6 1 6.72 6.80 0.61 o 3 6 1 633.36 687.67 22.11 o 4 6 1 1006.77 996.59 31.70 o 5 6 1 333.75 333.83 10.77 o 6 6 1 1.63 1.24 0.77 o 7 6 1 5.30 4.15 1.28 o 8 6 1 4.29 1.49 1.19 o 9 6 1 76.41 78.69 3.44 o -9 7 1 25.87 22.33 2.09 o -8 7 1 7.63 6.28 1.20 o -7 7 1 48.00 50.08 3.05 o -6 7 1 32.12 31.91 2.00 o -5 7 1 25.59 21.35 1.74 o -4 7 1 211.94 218.46 7.22 o -3 7 1 169.82 172.70 5.76 o -2 7 1 15.78 12.91 1.13 o -1 7 1 61.69 67.14 2.50 o 0 7 1 23.02 29.05 1.48 o 1 7 1 286.89 297.43 9.34 o 2 7 1 602.08 644.37 20.71 o 3 7 1 224.18 253.19 8.17 o 4 7 1 59.88 67.57 2.80 o 5 7 1 275.51 262.92 8.67 o 6 7 1 6.53 5.21 0.84 o 7 7 1 11.93 12.02 1.32 o 8 7 1 1.83 2.82 1.10 o 9 7 1 0.37 1.22 1.57 o -9 8 1 49.99 45.71 2.55 o -8 8 1 41.55 41.87 2.69 o -7 8 1 66.57 66.20 3.45 o -6 8 1 1.70 -0.05 1.50 o -5 8 1 196.76 189.54 6.52 o -4 8 1 4.91 3.95 0.69 o -3 8 1 271.99 272.31 8.79 o -2 8 1 5.69 5.62 0.62 o -1 8 1 735.46 823.83 26.10 o 0 8 1 377.95 355.17 11.11 o 1 8 1 71.69 67.19 2.58 o 2 8 1 153.56 150.96 5.11 o 3 8 1 0.10 0.87 1.11 o 4 8 1 203.58 193.08 6.54 o 5 8 1 1.68 0.95 0.72 o 6 8 1 286.51 276.40 9.41 o 7 8 1 97.16 90.00 4.05 o 8 8 1 99.59 94.36 4.01 o -8 9 1 56.04 60.96 3.08 o -7 9 1 123.20 132.50 5.23 o -6 9 1 136.96 145.00 5.56 o -5 9 1 0.20 4.06 0.80 o -4 9 1 94.86 100.08 3.83 o -3 9 1 0.08 0.66 0.65 o -2 9 1 74.72 76.85 2.98 o -1 9 1 0.72 0.75 1.00 o 0 9 1 49.91 42.36 1.97 o 1 9 1 88.94 81.47 3.08 o 2 9 1 52.05 47.36 2.15 o 3 9 1 121.73 125.33 4.49 o 4 9 1 30.07 29.83 1.91 o 5 9 1 57.41 54.25 2.62 o 6 9 1 9.47 11.62 1.31 o 7 9 1 30.48 30.07 2.49 o 8 9 1 24.79 24.89 2.23 o -8 10 1 0.15 -1.04 1.69 o -7 10 1 0.31 0.13 1.15 o -6 10 1 12.74 13.23 1.34 o -5 10 1 125.53 124.56 5.01 o -4 10 1 0.14 -1.45 1.16 o -3 10 1 140.79 146.14 5.16 o -2 10 1 0.03 0.38 1.11 o -1 10 1 95.03 85.55 3.27 o 0 10 1 34.90 38.09 1.94 o 1 10 1 44.01 57.35 2.45 o 2 10 1 79.73 74.99 3.03 o 3 10 1 0.43 0.62 1.23 o 4 10 1 0.52 0.69 1.26 o 5 10 1 20.08 24.03 2.38 o 6 10 1 80.51 70.06 3.56 o 7 10 1 5.89 5.84 1.17 o 8 10 1 41.72 41.41 2.41 o -8 11 1 1.96 0.97 0.91 o -7 11 1 30.98 35.27 2.56 o -6 11 1 51.16 57.96 3.19 o -5 11 1 0.14 0.98 2.04 o -4 11 1 17.80 17.38 1.66 o -3 11 1 116.05 116.81 4.38 o -2 11 1 173.86 173.89 6.01 o -1 11 1 2.23 3.52 0.66 o 0 11 1 338.85 360.25 11.49 o 1 11 1 375.64 364.50 11.64 o 2 11 1 24.07 21.46 1.70 o 3 11 1 227.48 222.57 7.54 o 4 11 1 5.68 4.36 0.82 o 5 11 1 91.21 94.07 4.20 o 6 11 1 0.13 1.04 1.45 o 7 11 1 6.39 6.82 1.13 o -7 12 1 1.00 1.76 0.99 o -6 12 1 7.26 9.49 1.22 o -5 12 1 4.21 3.90 1.20 o -4 12 1 103.86 97.20 4.26 o -3 12 1 51.33 47.28 2.40 o -2 12 1 137.90 140.71 5.13 o -1 12 1 100.58 107.35 4.06 o 0 12 1 4.74 6.29 0.76 o 1 12 1 39.09 44.35 2.27 o 2 12 1 1.45 1.74 0.76 o 3 12 1 0.93 1.69 0.76 o 4 12 1 23.31 27.28 1.98 o 5 12 1 76.10 73.96 3.67 o 6 12 1 33.00 37.34 2.66 o 7 12 1 0.12 -1.27 1.77 o -7 13 1 8.16 5.52 0.98 o -6 13 1 16.84 17.09 1.59 o -5 13 1 12.63 13.98 1.33 o -4 13 1 4.41 4.57 1.28 o -3 13 1 44.99 52.19 3.20 o -2 13 1 44.39 42.72 2.36 o -1 13 1 8.46 5.78 0.82 o 0 13 1 0.77 1.10 1.33 o 1 13 1 8.08 8.25 0.83 o 2 13 1 35.13 38.49 2.80 o 3 13 1 174.26 178.54 6.60 o 4 13 1 9.22 9.07 1.31 o 5 13 1 84.49 77.21 3.69 o 6 13 1 28.55 27.49 2.39 o 7 13 1 37.43 39.29 2.37 o -6 14 1 3.26 0.10 1.77 o -5 14 1 63.63 60.14 3.19 o -4 14 1 56.65 52.15 3.18 o -3 14 1 0.73 1.38 1.57 o -2 14 1 120.00 118.65 4.95 o -1 14 1 3.73 4.17 1.23 o 0 14 1 66.63 70.31 3.48 o 1 14 1 15.66 15.40 1.40 o 2 14 1 3.62 5.87 1.28 o 3 14 1 26.86 31.05 2.61 o 4 14 1 50.06 57.21 3.36 o 5 14 1 0.22 -2.36 2.04 o 6 14 1 8.73 6.43 1.07 o -6 15 1 3.67 5.39 0.92 o -5 15 1 8.03 1.09 1.98 o -4 15 1 0.72 1.06 1.16 o -3 15 1 79.54 80.31 3.87 o -2 15 1 270.49 273.12 9.38 o -1 15 1 6.72 5.22 1.33 o 0 15 1 20.06 20.18 1.71 o 1 15 1 9.87 8.10 1.31 o 2 15 1 59.42 61.00 3.39 o 3 15 1 0.01 1.56 2.08 o 4 15 1 99.20 95.38 4.18 o 5 15 1 77.40 97.84 4.03 o -5 16 1 22.31 21.96 1.97 o -4 16 1 2.92 3.94 1.10 o -3 16 1 3.35 3.73 1.18 o -2 16 1 2.81 0.74 2.14 o -1 16 1 187.37 185.06 6.82 o 0 16 1 35.36 31.15 2.65 o 1 16 1 2.16 2.19 1.22 o 2 16 1 11.08 13.59 1.34 o 3 16 1 45.36 47.25 2.94 o 4 16 1 8.71 7.68 1.16 o 5 16 1 7.89 7.61 0.99 o -4 17 1 42.68 42.21 2.42 o -3 17 1 11.37 8.61 1.13 o -2 17 1 198.43 195.70 6.96 o -1 17 1 2.32 2.14 1.14 o 0 17 1 29.65 33.14 2.49 o 1 17 1 2.47 -0.60 2.01 o 2 17 1 11.24 12.15 1.21 o 3 17 1 8.39 8.10 1.13 o 4 17 1 13.42 13.73 1.30 o -2 18 1 4.21 6.14 1.01 o -1 18 1 21.29 22.98 2.12 o 0 18 1 44.85 49.65 2.88 o 1 18 1 0.28 1.64 1.70 o 2 18 1 0.47 -0.04 1.65 o -8 0 2 54.46 60.25 3.32 o -6 0 2 56.66 57.05 2.66 o -4 0 2 681.56 709.24 22.79 o -2 0 2 3426.13 3343.66 108.17 o 0 0 2 4013.16 3627.34 114.30 o 2 0 2 1747.32 1838.69 57.97 o 4 0 2 1634.92 1720.57 56.34 o 6 0 2 113.21 117.43 4.42 o 8 0 2 7.31 6.99 1.28 o -9 1 2 0.69 -1.68 1.86 o -8 1 2 27.00 31.37 2.64 o -7 1 2 157.04 160.51 6.02 o -6 1 2 25.46 30.71 1.94 o -5 1 2 748.46 793.26 25.73 o -4 1 2 290.06 312.40 9.91 o -3 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