#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:28:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/49/2224942.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_2224942_Fobs loop_ _publ_author_name 'Watanabe, Shoji' 'Nagasawa, Atsushi' 'Okamoto, Akiko' 'Noguchi, Keiichi' 'Yonezawa, Noriyuki' _publ_section_title ; (2,7-Dimethoxynaphthalene-1,8-diyl)bis(4-fluorobenzoyl)dimethanone ; _journal_coeditor_code DS2015 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o329 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.871 _cell_angle_gamma 90.000 _cell_length_a 9.8744 _cell_length_b 17.0275 _cell_length_c 14.9671 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8304 _cod_data_source_file ds2015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yonezawa-07082003nakaema' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.13 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 440.00 454.21 2.93 o 2 0 0 36532.21 39540.46 843.34 o 3 0 0 664.51 742.05 7.16 o 4 0 0 305.16 319.34 3.24 o 5 0 0 690.96 700.42 8.71 o 6 0 0 47.01 50.29 1.07 o 7 0 0 522.69 536.94 10.83 o 8 0 0 13.64 17.01 0.99 o 9 0 0 1.48 1.30 0.68 o 1 1 0 101.31 132.11 1.16 o 2 1 0 307.58 296.05 2.02 o 3 1 0 13814.74 13788.48 160.99 o 4 1 0 1643.28 1617.49 13.27 o 5 1 0 1497.57 1563.84 12.06 o 6 1 0 85.21 83.24 1.12 o 7 1 0 181.88 168.16 2.10 o 8 1 0 7.33 7.98 0.65 o 9 1 0 19.68 18.68 0.97 o 0 2 0 1271.78 1131.09 15.69 o 1 2 0 243.59 223.72 1.31 o 2 2 0 7955.86 7882.21 77.40 o 3 2 0 4168.75 3974.26 32.13 o 4 2 0 55.49 81.30 1.26 o 5 2 0 109.82 101.61 0.77 o 6 2 0 120.19 119.08 1.91 o 7 2 0 158.75 165.28 1.95 o 8 2 0 75.47 79.32 1.31 o 9 2 0 25.27 26.97 0.71 o 1 3 0 209.95 218.00 1.05 o 2 3 0 577.00 521.42 3.76 o 3 3 0 0.29 1.03 0.18 o 4 3 0 821.30 828.76 7.88 o 5 3 0 233.71 231.38 2.09 o 6 3 0 192.21 194.16 2.31 o 7 3 0 83.38 80.90 1.27 o 8 3 0 20.31 20.42 0.61 o 9 3 0 1.77 1.47 0.29 o 0 4 0 365.55 336.44 3.27 o 1 4 0 8694.18 8224.17 80.65 o 2 4 0 18.89 19.20 0.35 o 3 4 0 3269.64 3105.85 24.85 o 4 4 0 259.19 268.37 1.78 o 5 4 0 109.54 116.26 1.04 o 6 4 0 298.90 282.29 3.02 o 7 4 0 0.03 0.24 0.27 o 8 4 0 14.69 15.98 0.52 o 9 4 0 2.22 0.86 0.23 o 1 5 0 22.92 26.58 0.26 o 2 5 0 4660.71 4384.11 41.37 o 3 5 0 1942.66 2006.88 14.37 o 4 5 0 1387.47 1465.48 10.98 o 5 5 0 0.75 0.65 0.31 o 6 5 0 367.67 358.02 3.72 o 7 5 0 21.28 17.34 0.59 o 8 5 0 0.01 0.27 0.23 o 9 5 0 19.16 21.07 0.57 o 0 6 0 50.66 48.74 0.48 o 1 6 0 496.11 465.50 3.26 o 2 6 0 147.96 130.04 0.99 o 3 6 0 1383.89 1487.94 10.71 o 4 6 0 62.75 73.62 0.60 o 5 6 0 5.10 5.30 0.48 o 6 6 0 7.64 5.74 0.42 o 7 6 0 20.90 17.49 0.56 o 8 6 0 13.43 11.52 0.45 o 9 6 0 0.40 -0.01 0.24 o 1 7 0 101.15 78.06 0.71 o 2 7 0 132.69 122.07 1.02 o 3 7 0 100.21 110.17 1.04 o 4 7 0 614.02 641.20 5.30 o 5 7 0 131.31 118.74 1.38 o 6 7 0 15.12 14.96 0.59 o 7 7 0 18.13 17.13 0.53 o 8 7 0 38.96 35.74 0.63 o 0 8 0 144.82 154.06 1.60 o 1 8 0 82.47 90.13 1.08 o 2 8 0 221.73 203.72 1.44 o 3 8 0 250.33 273.45 1.70 o 4 8 0 68.14 56.92 0.64 o 5 8 0 0.07 0.20 0.24 o 6 8 0 45.11 44.54 0.94 o 7 8 0 11.25 8.08 0.40 o 8 8 0 0.32 1.00 0.25 o 1 9 0 4.12 7.13 0.32 o 2 9 0 123.06 131.23 1.05 o 3 9 0 262.73 263.38 1.94 o 4 9 0 208.65 203.45 2.38 o 5 9 0 201.49 189.90 2.70 o 6 9 0 27.38 23.06 0.79 o 7 9 0 26.20 25.01 0.70 o 8 9 0 1.63 0.74 0.24 o 0 10 0 45.45 51.10 1.46 o 1 10 0 138.66 153.11 1.25 o 2 10 0 129.33 123.23 1.27 o 3 10 0 300.89 313.60 3.62 o 4 10 0 0.48 0.67 0.39 o 5 10 0 162.52 158.91 2.77 o 6 10 0 8.27 9.82 0.68 o 7 10 0 13.34 14.59 0.72 o 8 10 0 6.20 4.87 0.54 o 1 11 0 952.63 953.28 7.97 o 2 11 0 751.22 782.22 7.79 o 3 11 0 5.94 7.89 0.96 o 4 11 0 57.26 50.86 1.07 o 5 11 0 397.43 372.95 5.33 o 6 11 0 133.06 129.49 2.09 o 7 11 0 65.70 58.55 1.20 o 8 11 0 0.23 0.01 0.31 o 0 12 0 220.24 217.01 3.51 o 1 12 0 9.04 7.56 0.44 o 2 12 0 214.72 192.04 2.29 o 3 12 0 147.97 146.43 1.93 o 4 12 0 208.47 211.34 3.01 o 5 12 0 36.98 47.94 1.34 o 6 12 0 8.70 12.61 0.75 o 7 12 0 25.02 24.08 0.79 o 1 13 0 119.95 117.16 1.75 o 2 13 0 48.26 47.80 1.35 o 3 13 0 23.19 24.60 0.81 o 4 13 0 214.35 212.33 3.02 o 5 13 0 20.52 20.50 0.93 o 6 13 0 42.58 39.80 1.17 o 7 13 0 18.61 19.92 0.67 o 0 14 0 15.65 12.70 1.12 o 1 14 0 52.63 51.91 1.15 o 2 14 0 216.73 225.66 3.57 o 3 14 0 4.65 4.95 0.61 o 4 14 0 5.83 8.28 0.56 o 5 14 0 10.03 8.97 0.60 o 6 14 0 29.13 27.33 1.00 o 1 15 0 113.59 115.88 2.10 o 2 15 0 280.51 275.99 4.10 o 3 15 0 225.77 215.31 3.11 o 4 15 0 63.04 54.43 1.03 o 5 15 0 1.12 1.38 0.39 o 6 15 0 18.84 16.98 0.60 o 0 16 0 124.07 117.59 3.03 o 1 16 0 2.32 2.60 0.53 o 2 16 0 29.33 34.79 1.10 o 3 16 0 21.38 28.07 1.10 o 4 16 0 0.03 -0.22 0.40 o 5 16 0 0.19 0.98 0.32 o 1 17 0 17.51 17.23 0.84 o 2 17 0 38.68 33.20 0.98 o 3 17 0 2.85 2.31 0.63 o 4 17 0 30.39 32.54 0.94 o 5 17 0 11.43 13.82 0.95 o 0 18 0 4.29 5.17 1.09 o 1 18 0 6.66 6.06 0.66 o 2 18 0 18.33 15.89 0.71 o 3 18 0 0.65 0.78 0.44 o 4 18 0 7.73 10.68 0.66 o 1 19 0 0.25 0.20 0.28 o 2 19 0 41.01 40.07 1.28 o 3 19 0 22.12 23.18 0.80 o 0 20 0 3.35 2.59 0.79 o 1 20 0 6.87 9.56 1.34 o 2 20 0 1.21 0.99 0.68 o -9 1 1 13.19 13.31 0.60 o -8 1 1 24.73 32.18 0.91 o -7 1 1 1020.76 994.44 11.14 o -6 1 1 590.99 603.74 5.04 o -5 1 1 1466.29 1508.65 11.04 o -4 1 1 63.00 67.87 0.52 o -3 1 1 9198.37 9006.41 92.64 o -2 1 1 8238.99 8186.59 78.59 o -1 1 1 1154.15 1039.33 5.23 o 0 1 1 3117.69 2984.70 29.78 o 1 1 1 897.26 833.84 6.52 o 2 1 1 250.18 248.44 1.62 o 3 1 1 1431.15 1488.41 13.44 o 4 1 1 30.65 37.84 0.51 o 5 1 1 33.52 36.36 0.46 o 6 1 1 44.84 42.04 0.95 o 7 1 1 11.54 11.19 0.76 o 8 1 1 24.98 26.01 1.16 o 9 1 1 14.13 15.45 0.89 o -9 2 1 21.92 22.67 0.82 o -8 2 1 203.72 197.81 2.15 o -7 2 1 556.62 561.95 5.89 o -6 2 1 593.60 581.03 5.20 o -5 2 1 1154.23 1164.59 8.53 o -4 2 1 443.45 428.00 2.46 o -3 2 1 246.80 253.05 1.63 o -2 2 1 2809.15 2684.17 18.19 o -1 2 1 6876.76 6560.44 65.42 o 0 2 1 2431.09 2211.10 21.74 o 1 2 1 3280.19 2940.43 26.87 o 2 2 1 535.16 525.91 3.83 o 3 2 1 177.67 211.47 1.53 o 4 2 1 330.76 355.15 4.15 o 5 2 1 3.35 4.48 0.23 o 6 2 1 3.35 3.13 0.42 o 7 2 1 29.67 26.96 0.75 o 8 2 1 11.47 12.52 0.55 o 9 2 1 3.17 1.77 0.51 o -9 3 1 2.39 1.27 0.24 o -8 3 1 4.26 4.53 0.39 o -7 3 1 316.91 306.62 3.58 o -6 3 1 313.19 325.27 3.06 o -5 3 1 942.17 999.99 7.14 o -4 3 1 975.27 1103.05 6.84 o -3 3 1 2969.20 2919.76 20.69 o -2 3 1 18560.94 18824.51 225.86 o -1 3 1 3381.37 3300.22 23.81 o 0 3 1 6345.80 6047.24 67.72 o 1 3 1 434.66 465.22 9.40 o 2 3 1 2440.27 2283.20 17.71 o 3 3 1 31.57 26.73 0.34 o 4 3 1 750.57 847.54 8.08 o 5 3 1 82.48 83.13 1.09 o 6 3 1 256.22 263.66 2.95 o 7 3 1 8.25 7.44 0.60 o 8 3 1 64.05 56.96 0.98 o 9 3 1 61.93 69.14 2.42 o -9 4 1 2.60 1.31 0.26 o -8 4 1 47.82 44.25 0.79 o -7 4 1 676.60 664.99 7.46 o -6 4 1 176.86 171.41 1.81 o -5 4 1 204.39 188.84 1.47 o -4 4 1 133.27 126.10 0.73 o -3 4 1 4279.61 4073.13 31.68 o -2 4 1 2037.93 1935.25 12.81 o -1 4 1 6215.91 5854.25 51.46 o 0 4 1 2427.56 2232.87 15.71 o 1 4 1 3864.65 3497.43 29.63 o 2 4 1 470.30 390.37 2.98 o 3 4 1 14.98 10.57 0.16 o 4 4 1 27.62 20.09 0.40 o 5 4 1 316.95 318.07 3.15 o 6 4 1 142.08 150.50 1.91 o 7 4 1 2.74 4.80 0.41 o 8 4 1 0.30 0.38 0.25 o -9 5 1 0.04 0.12 0.20 o -8 5 1 49.72 47.32 0.85 o -7 5 1 47.72 47.98 0.83 o -6 5 1 284.81 281.01 2.89 o -5 5 1 487.40 514.06 3.75 o -4 5 1 597.29 653.50 5.61 o -3 5 1 4544.92 4542.39 40.37 o -2 5 1 19.92 26.42 0.44 o -1 5 1 5554.71 5294.57 46.75 o 0 5 1 2598.44 2579.33 19.10 o 1 5 1 861.99 842.03 6.89 o 2 5 1 244.61 220.40 1.51 o 3 5 1 1667.19 1709.70 12.18 o 4 5 1 34.22 37.98 0.50 o 5 5 1 11.92 9.91 0.46 o 6 5 1 0.96 1.31 0.33 o 7 5 1 353.08 340.34 3.68 o 8 5 1 10.20 10.81 0.54 o -9 6 1 0.13 0.05 0.16 o -8 6 1 28.18 30.46 0.63 o -7 6 1 0.32 0.33 0.24 o -6 6 1 4.84 3.64 0.35 o -5 6 1 0.14 1.27 0.26 o -4 6 1 1619.40 1652.78 13.96 o -3 6 1 316.92 372.13 2.55 o -2 6 1 3411.74 3202.23 24.71 o -1 6 1 285.28 298.00 1.67 o 0 6 1 164.32 198.06 1.31 o 1 6 1 32.76 35.16 0.34 o 2 6 1 2913.83 2888.83 24.13 o 3 6 1 211.24 220.13 2.09 o 4 6 1 24.21 26.65 0.40 o 5 6 1 42.49 41.94 1.39 o 6 6 1 8.66 9.44 0.43 o 7 6 1 43.07 37.02 0.86 o 8 6 1 12.09 14.76 0.47 o -9 7 1 0.05 0.00 0.15 o -8 7 1 0.14 0.18 0.21 o -7 7 1 7.78 8.40 0.44 o -6 7 1 34.22 31.17 0.62 o -5 7 1 310.06 327.87 2.94 o -4 7 1 21.78 18.42 0.27 o -3 7 1 257.63 222.47 1.55 o -2 7 1 1.08 6.80 0.19 o -1 7 1 11.84 10.74 0.31 o 0 7 1 56.21 75.69 0.70 o 1 7 1 2216.91 2232.37 16.66 o 2 7 1 0.11 0.82 0.15 o 3 7 1 60.31 59.11 0.51 o 4 7 1 1.39 1.57 0.19 o 5 7 1 226.14 234.28 2.53 o 6 7 1 1.09 1.19 0.29 o 7 7 1 84.34 83.00 1.14 o 8 7 1 7.74 8.19 0.51 o -9 8 1 0.07 0.44 0.35 o -8 8 1 2.22 1.96 0.24 o -7 8 1 11.48 8.20 0.35 o -6 8 1 13.25 11.42 0.47 o -5 8 1 1.10 3.32 0.58 o -4 8 1 301.87 303.84 2.14 o -3 8 1 4.89 11.69 0.31 o -2 8 1 0.37 0.46 0.13 o -1 8 1 48.43 49.36 0.36 o 0 8 1 6341.72 6325.84 64.52 o 1 8 1 489.26 572.69 3.43 o 2 8 1 1046.30 1041.53 7.71 o 3 8 1 71.84 62.94 0.66 o 4 8 1 69.86 66.45 0.89 o 5 8 1 3.87 7.81 0.57 o 6 8 1 5.87 4.63 0.46 o 7 8 1 0.02 0.32 0.29 o 8 8 1 0.12 -0.01 0.19 o -8 9 1 25.30 23.24 0.65 o -7 9 1 7.84 7.59 0.47 o -6 9 1 17.26 17.54 0.65 o -5 9 1 31.51 26.07 0.76 o -4 9 1 389.53 368.24 3.10 o -3 9 1 2282.90 2363.34 22.50 o -2 9 1 1263.16 1287.17 10.48 o -1 9 1 280.92 287.01 1.75 o 0 9 1 1124.15 1174.30 9.90 o 1 9 1 825.65 859.72 7.24 o 2 9 1 50.34 57.39 1.03 o 3 9 1 250.89 249.00 2.62 o 4 9 1 205.35 204.67 2.53 o 5 9 1 55.16 46.28 1.03 o 6 9 1 35.43 34.53 0.94 o 7 9 1 55.51 55.00 1.15 o 8 9 1 4.23 1.98 0.41 o -8 10 1 0.30 0.47 0.32 o -7 10 1 5.55 6.22 0.64 o -6 10 1 4.18 4.52 0.58 o -5 10 1 781.64 788.69 11.22 o -4 10 1 280.33 264.74 3.42 o -3 10 1 64.99 61.59 0.76 o -2 10 1 17.78 18.82 0.40 o -1 10 1 299.82 307.66 2.74 o 0 10 1 22.64 15.17 0.35 o 1 10 1 59.15 51.05 0.58 o 2 10 1 13.50 12.67 0.54 o 3 10 1 2.92 3.48 0.40 o 4 10 1 1060.74 1067.71 14.62 o 5 10 1 96.03 90.10 1.74 o 6 10 1 3.36 2.85 0.54 o 7 10 1 15.27 19.90 0.82 o -8 11 1 6.40 7.14 0.54 o -7 11 1 40.57 40.70 1.03 o -6 11 1 17.41 23.39 0.92 o -5 11 1 18.34 20.30 0.90 o -4 11 1 70.56 68.45 1.38 o -3 11 1 10.42 11.57 0.37 o -2 11 1 61.47 56.64 0.73 o -1 11 1 52.51 46.54 0.72 o 0 11 1 479.35 473.11 4.52 o 1 11 1 3.15 4.29 0.30 o 2 11 1 176.49 166.14 2.01 o 3 11 1 72.10 69.54 1.19 o 4 11 1 94.87 89.07 1.61 o 5 11 1 298.14 258.02 4.57 o 6 11 1 0.10 0.26 0.41 o 7 11 1 19.05 18.12 0.66 o -8 12 1 4.39 2.28 0.58 o -7 12 1 0.25 0.56 0.35 o -6 12 1 14.97 16.62 0.84 o -5 12 1 309.03 306.93 4.37 o -4 12 1 0.64 2.68 0.54 o -3 12 1 27.64 29.66 0.76 o -2 12 1 216.60 229.01 2.63 o -1 12 1 504.59 503.28 7.38 o 0 12 1 55.37 57.01 1.02 o 1 12 1 7.51 8.51 0.45 o 2 12 1 30.48 31.77 0.75 o 3 12 1 145.31 149.49 1.89 o 4 12 1 364.49 349.34 4.88 o 5 12 1 2.07 2.16 0.66 o 6 12 1 0.31 0.34 0.40 o 7 12 1 1.07 0.32 0.28 o -7 13 1 70.15 71.90 1.27 o -6 13 1 232.62 223.32 3.31 o -5 13 1 169.32 158.37 2.73 o -4 13 1 200.96 212.36 2.93 o -3 13 1 0.66 1.23 0.35 o -2 13 1 805.68 787.43 9.96 o -1 13 1 1.44 2.55 0.41 o 0 13 1 367.02 360.75 4.50 o 1 13 1 75.39 73.65 1.67 o 2 13 1 749.64 757.99 9.97 o 3 13 1 2.57 1.02 0.41 o 4 13 1 678.80 675.83 9.09 o 5 13 1 8.00 5.01 0.70 o 6 13 1 11.04 9.28 0.61 o -7 14 1 0.48 0.60 0.28 o -6 14 1 19.46 16.31 0.78 o -5 14 1 81.63 80.63 1.59 o -4 14 1 0.30 1.23 0.39 o -3 14 1 534.80 540.19 7.37 o -2 14 1 21.12 19.06 0.81 o -1 14 1 526.57 552.19 7.67 o 0 14 1 9.46 11.73 0.78 o 1 14 1 2837.97 2809.54 64.43 o 2 14 1 162.55 158.78 2.77 o 3 14 1 222.80 224.40 3.09 o 4 14 1 22.30 24.70 0.85 o 5 14 1 14.72 11.67 0.75 o 6 14 1 5.88 8.25 1.21 o -6 15 1 2.90 2.54 0.40 o -5 15 1 0.27 0.16 0.28 o -4 15 1 150.71 158.10 2.55 o -3 15 1 40.45 41.08 1.06 o -2 15 1 597.90 614.46 8.39 o -1 15 1 7.23 8.57 1.45 o 0 15 1 658.39 692.46 11.37 o 1 15 1 512.51 531.82 7.50 o 2 15 1 108.59 111.34 2.23 o 3 15 1 20.50 21.00 0.86 o 4 15 1 100.76 93.81 1.67 o 5 15 1 2.40 1.81 0.51 o 6 15 1 21.20 16.18 0.55 o -6 16 1 1.14 0.74 0.28 o -5 16 1 35.03 35.01 1.36 o -4 16 1 2.28 2.28 0.54 o -3 16 1 67.06 67.71 1.37 o -2 16 1 119.67 115.29 1.96 o -1 16 1 56.55 60.62 1.18 o 0 16 1 2.33 2.59 0.62 o 1 16 1 177.52 179.28 2.78 o 2 16 1 12.65 12.79 0.99 o 3 16 1 0.52 0.47 0.56 o 4 16 1 7.86 8.19 0.57 o 5 16 1 0.45 0.44 0.29 o -5 17 1 4.01 2.89 0.49 o -4 17 1 82.79 85.46 1.62 o -3 17 1 60.95 57.41 1.15 o -2 17 1 12.21 9.65 1.51 o -1 17 1 48.48 52.37 1.58 o 0 17 1 2.82 2.74 0.56 o 1 17 1 64.93 64.17 1.62 o 2 17 1 2.57 3.47 0.54 o 3 17 1 0.18 0.05 0.36 o 4 17 1 11.20 10.80 0.65 o -4 18 1 0.66 0.24 0.30 o -3 18 1 48.17 43.49 1.09 o -2 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