#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/50/2225091.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_2225091_Fobs loop_ _publ_author_name 'Shibahara, Takashi' 'Takahashi, Masayuki' 'Maekawa, Atsushi' 'Takagi, Hideaki' _publ_section_title ; 2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one methanol solvate ; _journal_coeditor_code PV2250 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o429 _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 88.030 _cell_angle_beta 80.205 _cell_angle_gamma 73.611 _cell_length_a 7.0440 _cell_length_b 8.1390 _cell_length_c 13.9350 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file pv2250Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ____N080304' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.34 _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 2 0 0 6500.14 6442.29 206.20 o 3 0 0 12.46 14.27 0.33 o 4 0 0 1062.98 1069.01 19.81 o 5 0 0 43.22 34.90 0.93 o 6 0 0 665.85 707.61 13.19 o 7 0 0 30.85 30.39 1.31 o 8 0 0 0.11 0.56 0.56 o -8 1 0 57.74 56.31 2.22 o -7 1 0 18.67 16.31 0.60 o -6 1 0 314.01 324.02 6.12 o -5 1 0 703.16 736.08 16.79 o -4 1 0 107.14 119.95 2.31 o -3 1 0 10.10 11.06 0.53 o -2 1 0 316.50 302.25 5.63 o 2 1 0 1330.96 1314.54 21.05 o 3 1 0 821.62 837.10 32.16 o 4 1 0 131.06 122.41 4.07 o 5 1 0 0.52 0.25 0.29 o 6 1 0 1.45 0.86 0.37 o 7 1 0 42.00 43.34 2.57 o 8 1 0 80.40 84.75 3.14 o 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-1 4 0 2020.31 2207.98 45.25 o 0 4 0 1081.52 1314.44 24.34 o 1 4 0 18.49 19.32 0.43 o 2 4 0 203.47 215.98 4.05 o 3 4 0 8.58 6.81 0.20 o 4 4 0 11.71 19.80 0.68 o 5 4 0 965.67 983.38 27.90 o 6 4 0 194.58 214.03 4.99 o 7 4 0 26.95 21.26 1.05 o 8 4 0 94.07 90.91 3.30 o -6 5 0 5.15 7.26 0.47 o -5 5 0 38.04 35.66 0.85 o -4 5 0 562.36 562.44 10.54 o -3 5 0 33.69 31.03 0.73 o -2 5 0 710.13 754.39 14.05 o -1 5 0 474.56 456.55 8.53 o 0 5 0 774.73 747.82 13.90 o 1 5 0 562.45 593.53 11.04 o 2 5 0 348.43 365.03 6.82 o 3 5 0 577.97 601.09 11.18 o 4 5 0 508.14 539.71 10.05 o 5 5 0 436.83 453.34 10.78 o 6 5 0 270.06 277.87 12.55 o 7 5 0 54.72 50.74 1.98 o 8 5 0 3.53 4.25 0.47 o -5 6 0 55.79 51.92 1.60 o -4 6 0 10.91 7.43 0.44 o -3 6 0 259.55 244.03 4.67 o -2 6 0 21.43 18.30 0.65 o -1 6 0 120.77 99.79 1.97 o 0 6 0 596.25 606.10 11.31 o 1 6 0 16.73 19.33 0.47 o 2 6 0 687.54 703.03 13.08 o 3 6 0 15.01 16.74 0.42 o 4 6 0 2374.61 2388.85 156.00 o 5 6 0 262.11 263.09 8.83 o 6 6 0 586.44 571.36 26.93 o 7 6 0 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8.29 o -3 -4 1 299.85 321.87 7.35 o -2 -4 1 87.52 111.02 2.12 o -1 -4 1 6.69 12.49 0.31 o 0 -4 1 104.64 98.55 1.90 o 1 -4 1 301.87 346.39 6.48 o 2 -4 1 1.38 2.76 0.17 o 3 -4 1 4.28 4.65 0.27 o 4 -4 1 7.17 5.82 0.27 o 5 -4 1 10.11 10.36 0.47 o 6 -4 1 53.89 50.82 1.14 o 7 -4 1 285.07 278.67 5.36 o -8 -3 1 117.47 115.93 4.11 o -7 -3 1 0.04 0.11 0.18 o -6 -3 1 828.08 839.98 19.16 o -5 -3 1 148.13 151.63 3.56 o -4 -3 1 306.18 301.18 6.92 o -3 -3 1 120.81 150.59 2.45 o -2 -3 1 905.44 861.55 15.96 o -1 -3 1 83.17 70.21 1.35 o 0 -3 1 418.91 402.93 7.50 o 1 -3 1 100.60 101.83 1.95 o 2 -3 1 1873.75 2018.88 37.37 o 3 -3 1 373.78 348.20 9.86 o 4 -3 1 611.44 652.92 12.18 o 5 -3 1 327.48 332.72 6.50 o 6 -3 1 11.80 10.33 0.88 o 7 -3 1 264.65 267.56 5.14 o -8 -2 1 19.33 20.63 1.11 o -7 -2 1 131.53 129.28 3.12 o -6 -2 1 24.70 24.42 0.73 o -5 -2 1 85.50 78.18 1.91 o -4 -2 1 0.01 0.27 0.06 o -3 -2 1 61.79 73.29 2.87 o -2 -2 1 83.78 72.81 1.19 o -1 -2 1 3012.86 2999.46 96.05 o 1 -2 1 1985.93 1936.91 70.23 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20.18 0.73 o -3 6 1 95.64 86.12 2.18 o -2 6 1 435.05 408.85 9.44 o -1 6 1 10.10 3.34 0.29 o 0 6 1 282.34 265.50 5.01 o 1 6 1 23.27 17.77 0.57 o 2 6 1 635.77 624.30 11.62 o 3 6 1 99.55 93.92 1.83 o 4 6 1 326.49 325.51 7.47 o 5 6 1 6.87 6.30 0.30 o 6 6 1 978.93 980.87 31.65 o 7 6 1 27.90 27.64 1.22 o 8 6 1 169.52 173.31 5.93 o -4 7 1 77.81 82.54 2.18 o -3 7 1 105.04 115.56 3.65 o -2 7 1 26.52 34.03 1.02 o -1 7 1 28.38 39.10 1.11 o 0 7 1 45.04 52.07 1.44 o 1 7 1 646.79 617.06 11.52 o 2 7 1 0.38 0.27 0.11 o 3 7 1 43.10 39.99 0.86 o 4 7 1 402.29 413.24 7.75 o 5 7 1 0.27 0.20 0.10 o 6 7 1 90.19 88.02 3.11 o 7 7 1 386.91 385.39 12.67 o 8 7 1 19.67 17.22 0.96 o -3 8 1 1.91 1.91 0.55 o -2 8 1 501.10 492.58 11.41 o -1 8 1 14.05 13.38 0.59 o 0 8 1 672.88 685.10 15.71 o 1 8 1 4.18 5.79 0.35 o 2 8 1 668.81 738.71 16.90 o 3 8 1 233.80 244.22 5.70 o 4 8 1 1716.10 1778.04 52.76 o 5 8 1 591.20 640.88 20.76 o 6 8 1 153.59 148.31 5.07 o -2 9 1 13.77 18.78 0.75 o -1 9 1 62.52 50.04 1.43 o 0 9 1 4.97 6.22 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