#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224579.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_2224579_Fobs loop_ _publ_author_name 'Jing, Lin-Hai' _publ_section_title ; N,N'-Bis(4-bromophenyl)naphthalene-1,4-dicarboxamide N,N-dimethylacetamide disolvate ; _journal_coeditor_code CI2967 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o27 _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 90.775 _cell_angle_beta 111.370 _cell_angle_gamma 92.944 _cell_length_a 10.4589 _cell_length_b 12.4485 _cell_length_c 12.8439 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file ci2967Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BO403 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.98 _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 2 0 0 4639.50 4675.12 30.71 o 3 0 0 658.29 589.70 12.76 o 4 0 0 5356.66 5314.47 64.33 o 5 0 0 9.67 15.92 8.11 o 6 0 0 36.03 43.68 9.19 o 7 0 0 1479.23 1441.76 36.52 o 8 0 0 121.71 127.88 19.19 o 9 0 0 268.01 259.85 22.18 o 10 0 0 102.63 84.39 14.83 o 11 0 0 0.04 21.39 18.10 o 12 0 0 101.51 73.97 22.88 o -11 1 0 92.96 44.70 18.48 o -10 1 0 140.72 143.93 16.46 o -9 1 0 186.26 178.50 18.26 o -8 1 0 1.05 13.22 12.56 o -7 1 0 1.72 9.49 11.41 o -6 1 0 1086.93 1032.45 20.62 o -5 1 0 445.43 417.23 13.37 o -4 1 0 227.97 230.74 8.54 o -3 1 0 15031.97 15728.42 76.80 o -2 1 0 1245.53 1238.47 23.24 o 2 1 0 1129.55 1150.82 19.84 o 3 1 0 19.90 20.38 4.81 o 4 1 0 1218.00 1304.07 25.65 o 5 1 0 746.10 756.78 18.61 o 6 1 0 743.23 716.52 17.80 o 7 1 0 1816.48 1768.13 100.23 o 8 1 0 157.92 152.18 18.89 o 9 1 0 781.58 791.17 30.58 o 10 1 0 432.22 444.88 36.83 o 11 1 0 249.72 251.73 31.93 o 12 1 0 55.86 60.64 23.81 o -10 2 0 0.03 10.62 10.25 o -9 2 0 42.13 78.68 14.48 o -8 2 0 816.30 872.30 41.63 o -7 2 0 272.61 272.75 17.40 o -6 2 0 327.77 336.55 14.48 o -5 2 0 5671.16 6026.33 55.54 o -4 2 0 7631.85 7798.17 46.80 o -3 2 0 27.58 25.29 4.22 o -2 2 0 174.62 188.66 6.60 o -1 2 0 10199.43 10421.83 34.57 o 0 2 0 5291.22 5082.37 35.84 o 1 2 0 822.80 777.79 18.07 o 2 2 0 4190.81 4081.17 45.42 o 3 2 0 416.43 469.54 12.24 o 4 2 0 2051.19 2065.04 25.95 o 5 2 0 4224.31 4033.27 59.18 o 6 2 0 58.71 39.37 11.79 o 7 2 0 3.06 25.50 15.12 o 8 2 0 2099.16 2032.20 74.74 o 9 2 0 1409.30 1528.30 41.37 o 10 2 0 516.93 531.25 30.40 o 11 2 0 9.69 27.28 31.06 o 12 2 0 37.57 28.34 32.55 o -10 3 0 1624.77 1738.99 54.38 o -9 3 0 15.35 17.65 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7842.69 128.87 o 5 4 0 157.88 140.81 15.07 o 6 4 0 81.15 62.02 12.42 o 7 4 0 882.49 851.03 31.50 o 8 4 0 33.26 51.28 17.98 o 9 4 0 12.49 17.84 16.83 o 10 4 0 13.78 29.34 19.40 o 11 4 0 8.00 16.74 25.48 o 12 4 0 54.98 29.51 26.66 o -10 5 0 2.48 17.05 22.26 o -9 5 0 157.17 131.07 21.76 o -8 5 0 87.30 74.97 8.73 o -7 5 0 154.25 155.61 7.25 o -6 5 0 4111.46 4232.04 167.00 o -5 5 0 4153.81 4246.08 116.44 o -4 5 0 208.57 195.81 19.10 o -3 5 0 857.80 825.26 22.13 o -2 5 0 13766.85 14239.23 77.19 o -1 5 0 7276.39 7752.90 40.56 o 0 5 0 46.69 43.80 5.60 o 1 5 0 106.44 74.36 7.33 o 2 5 0 2282.24 2218.16 50.72 o 3 5 0 437.95 443.94 27.34 o 4 5 0 24.83 27.53 14.29 o 5 5 0 317.87 253.32 19.16 o 6 5 0 313.06 335.15 21.83 o 7 5 0 212.35 174.25 19.78 o 8 5 0 155.00 148.10 21.31 o 9 5 0 98.02 79.87 17.10 o 10 5 0 142.36 125.31 29.23 o 11 5 0 235.62 278.21 41.73 o -10 6 0 18.97 19.28 16.62 o -9 6 0 25.84 34.97 25.86 o -8 6 0 954.32 1052.44 45.20 o -7 6 0 818.78 873.56 43.22 o -6 6 0 5.98 22.94 25.48 o -5 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37.64 o 8 7 0 1.36 10.22 15.89 o 9 7 0 465.30 464.74 32.45 o 10 7 0 79.18 74.87 19.50 o 11 7 0 1.59 -4.96 27.22 o -10 8 0 14.33 12.28 18.29 o -9 8 0 652.21 689.04 43.65 o -8 8 0 323.48 366.00 34.66 o -7 8 0 31.54 29.27 29.76 o -6 8 0 94.26 76.08 20.65 o -5 8 0 95.11 79.36 20.96 o -4 8 0 582.53 585.62 35.53 o -3 8 0 1958.40 1907.99 27.53 o -2 8 0 60.61 65.04 8.25 o -1 8 0 235.98 199.64 10.66 o 0 8 0 308.27 290.22 22.23 o 1 8 0 5938.62 6112.35 140.93 o 2 8 0 221.45 204.46 23.21 o 3 8 0 731.90 736.46 32.69 o 4 8 0 2721.77 2898.05 66.35 o 5 8 0 1405.29 1460.53 55.31 o 6 8 0 380.44 396.50 27.46 o 7 8 0 339.80 316.73 26.80 o 8 8 0 1209.12 1264.40 43.36 o 9 8 0 48.57 46.18 18.40 o 10 8 0 272.63 267.12 28.17 o -9 9 0 110.57 152.28 29.89 o -8 9 0 23.92 12.77 19.34 o -7 9 0 209.46 241.75 37.08 o -6 9 0 582.70 547.30 37.82 o -5 9 0 3725.18 3775.29 116.38 o -4 9 0 176.83 153.77 24.68 o -3 9 0 9.54 8.48 4.82 o -2 9 0 5976.96 5853.53 106.90 o -1 9 0 8798.22 8761.67 132.89 o 0 9 0 14.76 21.73 11.25 o 1 9 0 586.78 629.29 38.53 o 2 9 0 6056.64 6034.23 199.84 o 3 9 0 290.89 298.10 30.39 o 4 9 0 161.78 177.69 23.28 o 5 9 0 34.75 37.04 20.89 o 6 9 0 476.92 483.13 31.16 o 7 9 0 22.94 1.11 18.10 o 8 9 0 28.52 29.51 18.50 o 9 9 0 26.65 22.50 17.83 o 10 9 0 6.68 25.15 16.99 o -9 10 0 39.23 32.12 21.95 o -8 10 0 532.80 495.22 47.31 o -7 10 0 928.90 986.28 50.16 o -6 10 0 5.63 3.60 20.77 o -5 10 0 87.73 80.17 27.84 o -4 10 0 1842.59 1896.85 77.63 o -3 10 0 281.67 279.96 16.95 o -2 10 0 262.42 256.26 12.95 o -1 10 0 2393.51 2371.66 53.41 o 0 10 0 2445.79 2378.76 54.40 o 1 10 0 9.59 23.42 14.07 o 2 10 0 85.30 85.58 17.59 o 3 10 0 2803.84 2782.83 93.35 o 4 10 0 152.15 130.08 19.69 o 5 10 0 3093.84 3275.47 67.86 o 6 10 0 92.02 97.62 22.04 o 7 10 0 154.91 137.87 21.70 o 8 10 0 30.69 36.68 18.12 o 9 10 0 280.03 288.65 33.55 o -9 11 0 167.25 134.24 29.45 o -8 11 0 45.34 17.36 21.58 o -7 11 0 465.14 503.96 42.10 o -6 11 0 1143.09 1096.15 55.18 o -5 11 0 136.29 144.40 40.18 o -4 11 0 890.85 855.39 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