#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103727.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_2103727_Fobs loop_ _publ_author_name 'Koutentis, P. A.' 'Haddon, R. C.' 'Oakley, R. T.' 'Cordes, A. W.' 'Brock, C. P.' _publ_section_title ; Perchlorophenalenyl radical, C~13~Cl~9~: a modulated structure with nine threefold-symmetric molecules in the asymmetric unit ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 680 _journal_page_last 691 _journal_volume 57 _journal_year 2001 _space_group_IT_number 158 _symmetry_space_group_name_Hall 'P 3 -2"c' _symmetry_space_group_name_H-M 'P 3 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.7040 _cell_length_b 18.7040 _cell_length_c 22.6750 _exptl_crystal_F_000 4158.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file bs0014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C13CL9' _shelx_refln_list_code 4 _shelx_F_calc_maximum 799.50 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 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-25 2.89 67.50 39.91 o -5 8 -25 45.79 100.02 42.37 o -4 8 -25 20.00 132.54 60.61 o -3 8 -25 18.47 127.12 56.66 o -2 8 -25 1840.77 1667.38 58.63 o -1 8 -25 18.22 61.10 49.77 o -8 9 -25 23.47 -58.14 58.14 o -7 9 -25 493.13 446.41 49.77 o -6 9 -25 33.46 -50.26 50.26 o -5 9 -25 3.85 97.07 50.26 o -4 9 -25 4095.24 4138.88 89.18 o -3 9 -25 5.53 4.43 34.00 o -2 9 -25 41.02 30.06 47.79 o -1 9 -25 191.80 258.19 53.21 o -9 10 -25 458.13 359.20 67.50 o -8 10 -25 46.91 -68.49 68.49 o -7 10 -25 1.80 52.23 67.50 o -6 10 -25 1500.01 1341.69 65.04 o -5 10 -25 22.06 165.56 60.61 o -4 10 -25 0.99 -61.10 61.10 o -3 10 -25 793.82 586.34 53.71 o -2 10 -25 7.00 180.83 58.63 o -1 10 -25 2.74 120.22 51.24 o -10 11 -25 1.88 167.03 84.75 o -9 11 -25 29.78 -66.03 82.28 o -8 11 -25 714.52 682.92 71.94 o -7 11 -25 17.70 102.98 71.44 o -6 11 -25 0.99 145.35 63.56 o -5 11 -25 1969.70 2522.25 94.60 o -4 11 -25 3.13 28.09 55.68 o -3 11 -25 3.02 99.04 68.49 o -2 11 -25 477.43 618.86 62.58 o -1 11 -25 3.22 156.69 68.00 o -9 12 -25 0.15 127.12 115.30 o -8 12 -25 4.72 249.81 77.85 o -7 12 -25 38.89 151.76 63.07 o -6 12 -25 3.34 169.99 85.73 o -5 12 -25 1.97 117.27 79.82 o -4 12 -25 308.10 338.99 61.59 o -3 12 -25 5.69 190.19 80.81 o 0 0 -24 138.17 44.35 64.55 o -1 1 -24 19938.90 21399.49 307.95 o 0 1 -24 94.93 132.54 48.29 o -2 2 -24 23.33 68.49 39.42 o -1 2 -24 33.72 -29.07 31.04 o 0 2 -24 553.39 776.53 50.75 o -3 3 -24 38.64 187.24 44.35 o -2 3 -24 3844.87 3792.00 57.65 o -1 3 -24 12.34 35.97 29.56 o 0 3 -24 66.44 0.00 49.27 o -4 4 -24 176.58 320.27 45.33 o -3 4 -24 24.91 -15.77 34.49 o -2 4 -24 23.28 -33.51 33.51 o -1 4 -24 20.95 118.25 33.51 o 0 4 -24 24.46 137.47 49.27 o -5 5 -24 29.21 44.35 54.20 o -4 5 -24 19.89 106.92 33.51 o -3 5 -24 4857.05 4291.13 68.00 o -2 5 -24 9.81 70.95 35.97 o -1 5 -24 55.23 39.91 39.91 o 0 5 -24 23016.49 23137.82 363.14 o -6 6 -24 28.06 44.35 54.20 o -5 6 -24 8012.75 8663.57 120.22 o -4 6 -24 14.94 108.89 38.43 o -3 6 -24 0.12 80.31 44.84 o -2 6 -24 2132.69 2379.86 53.21 o -1 6 -24 36.66 50.26 35.48 o 0 6 -24 0.67 29.07 49.27 o -7 7 -24 6821.51 7369.67 156.69 o -6 7 -24 16.08 89.68 39.91 o -5 7 -24 6.39 141.41 42.37 o -4 7 -24 170.07 163.09 36.46 o -3 7 -24 12.43 94.60 44.35 o -2 7 -24 1.10 89.68 56.66 o -1 7 -24 122.40 202.02 40.40 o 0 7 -24 19.26 93.62 59.62 o -8 8 -24 7.06 132.54 59.62 o -7 8 -24 25.81 145.85 50.26 o -6 8 -24 4204.70 4259.60 85.73 o -5 8 -24 8.14 108.40 48.29 o -4 8 -24 39.66 -47.30 47.30 o -3 8 -24 503.66 515.88 49.27 o -2 8 -24 2.50 95.59 44.84 o -1 8 -24 4.05 87.70 47.30 o 0 8 -24 4781.70 5268.20 152.74 o -9 9 -24 18.73 -54.20 78.84 o -8 9 -24 2508.46 2535.06 74.40 o -7 9 -24 4.73 42.37 46.32 o -6 9 -24 23.40 -47.30 47.30 o -5 9 -24 1149.63 884.93 57.65 o -4 9 -24 6.95 58.14 55.19 o -3 9 -24 12.68 99.53 54.69 o -2 9 -24 2428.96 2271.46 66.03 o -1 9 -24 1.24 98.54 48.29 o 0 9 -24 14.17 98.05 79.33 o -10 10 -24 1170.36 1479.65 140.43 o -9 10 -24 29.02 47.30 69.97 o -8 10 -24 10.91 -56.17 56.17 o -7 10 -24 2183.96 2029.53 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371.02 34.00 o -1 7 -23 45.08 85.24 40.90 o -7 8 -23 1899.02 2160.10 64.05 o -6 8 -23 88.46 -42.87 42.87 o -5 8 -23 13.07 -29.07 34.98 o -4 8 -23 35.48 45.82 40.90 o -3 8 -23 26.79 30.55 35.48 o -2 8 -23 0.39 14.78 43.85 o -1 8 -23 4131.61 3982.20 75.39 o -8 9 -23 3.09 -43.85 43.85 o -7 9 -23 2.75 22.67 42.87 o -6 9 -23 987.79 1019.45 49.77 o -5 9 -23 20.57 23.16 44.84 o -4 9 -23 45.49 -18.23 53.71 o -3 9 -23 515.69 460.70 40.40 o -2 9 -23 22.66 56.66 36.46 o -1 9 -23 12.71 46.81 46.32 o -9 10 -23 2.36 128.11 72.92 o -8 10 -23 1416.05 1423.97 67.01 o -7 10 -23 17.02 110.86 52.23 o -6 10 -23 12.51 34.49 50.75 o -5 10 -23 2013.21 1743.75 69.47 o -4 10 -23 21.07 -52.23 52.23 o -3 10 -23 22.75 48.29 49.77 o -2 10 -23 394.59 565.65 52.72 o -1 10 -23 0.21 44.35 43.36 o -10 11 -23 149.48 224.19 91.65 o -9 11 -23 23.16 76.37 82.78 o -8 11 -23 5.48 35.48 80.31 o -7 11 -23 3013.54 2591.73 94.11 o -6 11 -23 31.18 84.75 50.75 o -5 11 -23 4.24 -40.90 49.27 o -4 11 -23 1187.28 1175.15 57.65 o -3 11 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