#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013588.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_2013588_Fobs loop_ _publ_author_name 'Ersanl\?i, Cem C\"uneyt' 'Albayrak, \,Cigundefineddem' 'Odaba\,so\H)-one ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o601 _journal_page_last o602 _journal_volume 59 _journal_year 2003 _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 108.268 _cell_angle_gamma 90.000 _cell_length_a 11.9528 _cell_length_b 8.0910 _cell_length_c 12.4205 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7791 _[local]_cod_data_source_file fr1431Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CEM1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.31 _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 1620.73 1685.61 22.73 o 2 0 0 136.93 125.31 2.63 o 3 0 0 3446.74 3640.00 23.80 o 4 0 0 126.17 111.63 12.46 o 6 0 0 806.86 792.01 3.54 o 7 0 0 9.65 11.74 1.23 o 8 0 0 461.09 451.32 5.29 o 9 0 0 2.63 2.60 1.23 o 10 0 0 8.65 10.73 1.45 o 11 0 0 108.90 102.27 2.53 o 12 0 0 40.10 37.01 1.57 o 13 0 0 2.77 2.74 1.58 o 14 0 0 19.57 19.26 2.26 o 1 1 0 371.07 367.58 9.59 o 2 1 0 52.37 58.31 2.10 o 3 1 0 418.30 405.01 3.10 o 4 1 0 20.20 14.95 0.85 o 5 1 0 814.56 827.62 4.99 o 6 1 0 1142.53 1235.76 4.26 o 7 1 0 237.57 234.47 1.72 o 8 1 0 102.54 113.68 1.22 o 9 1 0 2.28 1.82 0.89 o 10 1 0 12.72 13.58 1.13 o 11 1 0 37.89 35.99 1.85 o 12 1 0 35.49 31.70 1.27 o 13 1 0 3.11 3.04 1.12 o 14 1 0 0.19 0.15 1.07 o 0 2 0 2890.38 2650.50 74.82 o 1 2 0 117.91 109.02 2.87 o 3 2 0 1088.39 1091.45 9.92 o 4 2 0 2059.18 2018.30 12.72 o 5 2 0 4.83 4.40 0.87 o 6 2 0 187.34 169.83 1.39 o 7 2 0 210.41 224.52 2.06 o 8 2 0 56.99 60.19 1.38 o 9 2 0 2.49 1.66 0.83 o 10 2 0 41.63 39.88 1.68 o 11 2 0 27.40 31.82 1.37 o 12 2 0 32.34 33.38 3.12 o 13 2 0 10.43 11.88 1.16 o 14 2 0 4.94 2.66 1.09 o 1 3 0 64.75 59.38 1.10 o 2 3 0 16.65 21.30 1.06 o 3 3 0 277.65 267.94 5.26 o 4 3 0 391.78 444.56 10.03 o 5 3 0 26.76 27.60 1.03 o 6 3 0 3.93 5.50 0.95 o 7 3 0 30.44 27.17 1.06 o 8 3 0 127.53 119.75 1.39 o 9 3 0 39.60 40.87 1.34 o 10 3 0 50.42 40.38 1.10 o 11 3 0 5.27 4.32 0.95 o 12 3 0 14.08 15.58 1.23 o 13 3 0 30.34 28.98 2.84 o 0 4 0 472.66 400.66 4.02 o 1 4 0 235.48 249.70 3.45 o 2 4 0 70.79 66.70 1.30 o 3 4 0 780.84 775.72 8.50 o 4 4 0 1305.96 1308.99 31.24 o 5 4 0 21.24 21.53 1.01 o 6 4 0 48.80 45.14 1.39 o 7 4 0 45.68 42.18 2.34 o 8 4 0 0.20 -0.14 0.80 o 9 4 0 1.21 2.73 1.11 o 10 4 0 36.62 34.20 1.22 o 11 4 0 0.30 0.19 1.26 o 12 4 0 19.54 16.94 1.40 o 13 4 0 25.56 23.16 1.44 o 1 5 0 143.39 145.88 1.51 o 2 5 0 630.96 658.76 9.01 o 3 5 0 302.55 306.19 7.19 o 4 5 0 35.21 26.12 0.97 o 5 5 0 0.00 -0.13 1.00 o 6 5 0 36.61 41.24 1.06 o 7 5 0 32.03 31.76 1.37 o 8 5 0 132.84 105.27 4.33 o 9 5 0 54.11 50.07 2.32 o 10 5 0 29.89 26.31 2.21 o 11 5 0 34.41 30.93 1.38 o 12 5 0 4.34 3.73 1.22 o 0 6 0 8.57 8.00 1.28 o 1 6 0 8.52 7.63 0.99 o 2 6 0 25.61 33.79 7.68 o 3 6 0 2.12 3.02 1.04 o 4 6 0 0.10 1.42 1.06 o 5 6 0 149.94 153.34 6.01 o 6 6 0 147.86 157.87 4.72 o 7 6 0 34.10 31.26 1.03 o 8 6 0 35.78 30.78 2.02 o 9 6 0 47.73 47.92 2.62 o 10 6 0 2.60 1.60 1.55 o 11 6 0 6.26 6.83 1.37 o 1 7 0 9.24 10.61 0.99 o 2 7 0 1.01 1.31 0.94 o 3 7 0 13.00 14.93 0.97 o 4 7 0 9.36 10.44 1.30 o 5 7 0 8.72 8.33 1.16 o 6 7 0 9.76 9.58 1.10 o 7 7 0 27.87 25.84 2.19 o 8 7 0 1.07 0.84 1.48 o 9 7 0 16.66 15.56 1.60 o 10 7 0 2.00 1.86 1.35 o 0 8 0 5.80 6.10 1.40 o 1 8 0 13.24 14.66 1.08 o 2 8 0 18.92 22.21 1.15 o 3 8 0 0.61 0.50 1.06 o 4 8 0 0.38 0.79 1.18 o 5 8 0 17.81 20.03 1.29 o 6 8 0 5.59 5.04 1.78 o 7 8 0 1.03 1.33 1.57 o 8 8 0 2.43 1.78 1.65 o 9 8 0 1.19 0.08 1.73 o 1 9 0 9.58 10.18 1.15 o 2 9 0 13.74 15.11 1.70 o 3 9 0 4.51 5.25 1.23 o 4 9 0 2.54 2.85 1.27 o 5 9 0 38.74 37.70 2.68 o 6 9 0 0.09 0.27 1.73 o 7 9 0 5.39 2.46 1.75 o 0 10 0 16.10 20.48 2.22 o 1 10 0 0.04 0.63 1.20 o 2 10 0 1.87 1.36 1.21 o 3 10 0 1.59 1.11 1.34 o -14 1 1 9.67 7.19 1.21 o -13 1 1 20.58 20.31 1.13 o -12 1 1 98.85 98.01 4.94 o -11 1 1 8.84 10.00 0.96 o -10 1 1 9.70 10.07 0.95 o -9 1 1 54.48 51.59 1.46 o -8 1 1 122.88 131.81 3.11 o -7 1 1 155.83 160.52 2.96 o -6 1 1 1745.44 1829.14 22.74 o -5 1 1 44.57 48.01 1.01 o -4 1 1 188.17 186.90 1.83 o -3 1 1 718.73 630.19 12.12 o -2 1 1 674.98 627.43 5.00 o -1 1 1 1632.50 1522.94 61.68 o 0 1 1 725.45 649.34 4.16 o 1 1 1 116.40 94.55 1.64 o 2 1 1 3305.65 3343.15 32.02 o 3 1 1 197.43 190.10 1.59 o 4 1 1 72.02 64.64 1.06 o 5 1 1 291.40 336.25 1.98 o 6 1 1 54.12 45.25 0.99 o 7 1 1 725.80 770.89 3.63 o 8 1 1 32.42 35.35 0.98 o 9 1 1 92.32 92.11 1.09 o 10 1 1 34.18 38.69 1.05 o 11 1 1 136.65 150.79 4.03 o 12 1 1 0.45 0.85 1.21 o 13 1 1 0.71 0.30 1.31 o 14 1 1 5.51 4.59 1.17 o -14 2 1 4.88 3.60 1.09 o -13 2 1 37.51 35.61 2.02 o -12 2 1 23.30 22.36 1.12 o -11 2 1 15.33 13.98 1.09 o -10 2 1 2.75 3.29 0.96 o -9 2 1 5.30 5.60 0.95 o -8 2 1 2.83 4.06 0.81 o -7 2 1 126.86 124.08 3.14 o -6 2 1 90.96 92.29 2.39 o -5 2 1 215.90 217.55 2.87 o -4 2 1 358.33 347.69 7.71 o -3 2 1 940.94 919.49 20.51 o -1 2 1 95.36 94.31 1.94 o 0 2 1 3.73 1.76 0.98 o 1 2 1 4369.62 4557.64 10.60 o 2 2 1 3601.90 3860.22 48.30 o 3 2 1 1026.13 1000.43 7.66 o 4 2 1 313.77 311.09 2.11 o 5 2 1 88.79 84.00 1.46 o 6 2 1 201.56 191.32 1.37 o 7 2 1 1.91 1.20 0.75 o 8 2 1 87.12 88.22 1.15 o 9 2 1 0.04 0.64 0.85 o 10 2 1 7.71 13.19 1.17 o 11 2 1 98.16 98.45 4.07 o 12 2 1 0.03 0.00 0.98 o 13 2 1 12.13 8.89 1.45 o -14 3 1 0.10 0.66 1.35 o -13 3 1 14.19 15.18 1.40 o -12 3 1 0.61 1.11 1.17 o -11 3 1 47.54 46.48 1.53 o -10 3 1 327.49 298.48 7.83 o -9 3 1 352.98 378.12 11.61 o -8 3 1 6.47 5.50 0.93 o -7 3 1 16.82 18.15 0.94 o -6 3 1 7.34 4.40 0.98 o -5 3 1 2.79 4.82 1.02 o -4 3 1 2272.41 2277.99 67.72 o -3 3 1 257.82 233.04 2.57 o -2 3 1 151.99 115.73 2.31 o -1 3 1 1890.02 1746.01 41.38 o 0 3 1 406.69 314.14 4.63 o 1 3 1 1383.36 1265.08 25.92 o 2 3 1 12.30 9.27 0.85 o 3 3 1 230.14 249.00 6.65 o 4 3 1 1882.64 1956.48 47.13 o 5 3 1 273.88 285.40 3.75 o 6 3 1 22.90 23.20 0.87 o 7 3 1 4.35 6.84 0.97 o 8 3 1 22.33 28.80 1.04 o 9 3 1 41.96 41.64 1.95 o 10 3 1 75.97 68.06 2.89 o 11 3 1 58.14 57.16 2.69 o 12 3 1 13.02 12.53 1.26 o 13 3 1 10.99 8.56 1.25 o -13 4 1 2.50 1.98 1.39 o -12 4 1 2.87 3.02 1.27 o -11 4 1 18.35 18.48 1.22 o -10 4 1 22.20 20.00 1.16 o -9 4 1 92.98 89.53 3.22 o -8 4 1 13.63 13.70 1.14 o -7 4 1 5.63 7.42 1.16 o -6 4 1 29.48 29.19 1.27 o -5 4 1 252.67 247.65 1.95 o -4 4 1 5977.40 6431.18 12.46 o -3 4 1 33.44 30.46 1.15 o -2 4 1 249.76 230.95 4.73 o -1 4 1 486.92 439.92 10.03 o 0 4 1 1.15 6.31 2.54 o 1 4 1 1266.52 1172.87 17.03 o 2 4 1 710.11 694.71 5.88 o 3 4 1 24.90 27.40 2.44 o 4 4 1 1.63 0.83 0.92 o 5 4 1 5.64 7.24 0.96 o 6 4 1 3.23 2.97 0.85 o 7 4 1 4.86 3.93 0.95 o 8 4 1 0.02 0.23 1.03 o 9 4 1 1.01 0.83 0.89 o 10 4 1 33.89 34.48 1.63 o 11 4 1 4.43 2.93 0.90 o 12 4 1 3.94 7.02 1.29 o 13 4 1 63.75 51.78 6.50 o -12 5 1 6.87 4.78 1.33 o -11 5 1 34.52 34.91 1.62 o -10 5 1 1.84 0.26 1.15 o -9 5 1 42.78 39.39 2.30 o -8 5 1 49.83 38.96 1.24 o -7 5 1 27.92 29.31 1.03 o -6 5 1 90.25 89.58 3.30 o -5 5 1 150.05 158.50 2.93 o -4 5 1 8.83 7.92 0.83 o -3 5 1 502.68 507.12 3.65 o -2 5 1 272.00 274.66 3.21 o -1 5 1 109.70 99.42 1.71 o 0 5 1 36.29 35.61 1.01 o 1 5 1 91.41 87.88 2.59 o 2 5 1 1471.26 1459.25 41.11 o 3 5 1 194.46 195.31 3.96 o 4 5 1 47.49 49.23 1.11 o 5 5 1 0.06 0.08 0.84 o 6 5 1 17.03 17.52 1.03 o 7 5 1 200.09 208.67 4.87 o 8 5 1 211.58 194.35 2.60 o 9 5 1 6.80 6.62 1.01 o 10 5 1 0.76 0.97 1.16 o 11 5 1 0.27 0.78 1.22 o 12 5 1 0.69 0.07 1.45 o -12 6 1 5.27 6.69 1.71 o -11 6 1 0.04 -0.31 1.61 o -10 6 1 0.78 0.91 1.25 o -9 6 1 0.60 2.24 1.43 o -8 6 1 3.59 2.66 1.15 o -7 6 1 2.05 1.35 1.31 o -6 6 1 283.04 277.40 5.84 o -5 6 1 28.55 29.00 1.11 o -4 6 1 15.58 14.50 1.01 o -3 6 1 7.96 9.01 0.82 o -2 6 1 95.60 91.56 1.58 o -1 6 1 30.99 33.56 1.09 o 0 6 1 261.63 258.22 5.89 o 1 6 1 139.86 143.93 2.41 o 2 6 1 6.59 8.09 0.91 o 3 6 1 171.63 174.39 7.39 o 4 6 1 8.50 8.25 0.94 o 5 6 1 68.33 72.88 1.94 o 6 6 1 6.68 6.97 0.96 o 7 6 1 5.58 7.64 1.12 o 8 6 1 0.04 0.31 1.18 o 9 6 1 3.17 3.59 1.24 o 10 6 1 6.72 5.95 1.15 o 11 6 1 0.01 -0.98 1.51 o -10 7 1 2.65 2.11 1.65 o -9 7 1 8.42 8.80 1.57 o -8 7 1 19.17 20.62 2.96 o -7 7 1 69.15 71.05 6.14 o -6 7 1 56.95 48.74 4.62 o -5 7 1 152.05 157.43 4.73 o -4 7 1 3.71 3.94 1.09 o -3 7 1 1.51 1.39 0.83 o -2 7 1 11.63 13.52 0.88 o -1 7 1 1.99 1.93 0.93 o 0 7 1 189.82 214.00 3.13 o 1 7 1 9.35 10.86 1.09 o 2 7 1 47.31 54.62 1.27 o 3 7 1 2.68 2.59 0.89 o 4 7 1 17.37 20.02 1.10 o 5 7 1 70.22 69.23 1.80 o 6 7 1 127.31 115.48 5.49 o 7 7 1 12.68 11.05 1.01 o 8 7 1 3.51 2.25 1.00 o 9 7 1 8.56 6.72 1.15 o 10 7 1 0.89 0.16 1.35 o -9 8 1 5.57 2.97 2.90 o -8 8 1 51.97 36.68 5.34 o -7 8 1 32.42 31.46 1.68 o -6 8 1 4.93 3.92 1.54 o -5 8 1 0.74 2.47 1.32 o -4 8 1 1.26 4.33 1.37 o -3 8 1 0.41 0.75 0.98 o -2 8 1 9.52 9.61 1.06 o -1 8 1 4.35 3.87 1.00 o 0 8 1 0.18 0.76 0.97 o 1 8 1 2.75 2.74 1.04 o 2 8 1 1.62 2.49 1.04 o 3 8 1 28.10 29.25 1.11 o 4 8 1 8.06 8.84 1.18 o 5 8 1 6.05 7.00 1.22 o 6 8 1 0.75 0.96 1.27 o 7 8 1 16.31 15.92 1.50 o 8 8 1 0.06 -0.19 1.38 o -7 9 1 28.33 20.97 1.53 o -6 9 1 0.30 0.00 1.40 o -5 9 1 1.46 1.53 1.61 o -4 9 1 0.31 0.28 1.14 o -3 9 1 5.72 6.60 1.23 o -2 9 1 3.60 4.68 1.02 o -1 9 1 9.74 11.04 1.15 o 0 9 1 0.30 0.27 1.14 o 1 9 1 1.89 2.64 1.09 o 2 9 1 2.28 2.45 1.21 o 3 9 1 9.98 9.98 1.20 o 4 9 1 60.61 63.87 2.52 o 5 9 1 1.53 1.37 1.32 o 6 9 1 5.32 3.46 1.30 o -3 10 1 5.85 3.31 1.39 o -2 10 1 1.87 2.11 1.29 o -1 10 1 38.09 38.11 1.89 o 0 10 1 0.04 0.14 1.23 o 1 10 1 1.86 1.43 1.35 o 2 10 1 0.00 0.39 1.26 o 3 10 1 0.32 0.81 1.34 o -14 0 2 24.80 20.62 1.74 o -13 0 2 14.39 14.74 1.59 o -12 0 2 3.53 3.40 1.39 o -11 0 2 7.04 7.77 1.37 o -10 0 2 14.29 14.44 1.35 o -9 0 2 138.44 133.57 7.57 o -8 0 2 160.53 165.34 5.96 o -7 0 2 33.34 37.11 1.39 o -6 0 2 1908.57 1794.75 25.45 o -5 0 2 132.29 122.73 4.36 o -4 0 2 2447.18 2198.74 10.30 o -3 0 2 38.16 37.29 1.61 o -2 0 2 2298.06 2302.68 14.24 o -1 0 2 3158.27 3268.42 36.31 o 1 0 2 707.92 712.58 19.73 o 2 0 2 1672.60 1545.65 5.74 o 3 0 2 192.12 186.10 5.82 o 4 0 2 321.58 282.31 2.22 o 5 0 2 117.66 111.91 1.51 o 6 0 2 398.73 390.44 7.54 o 7 0 2 3.16 4.45 1.23 o 8 0 2 14.60 13.54 1.32 o 9 0 2 870.19 893.67 20.18 o 10 0 2 130.63 140.88 5.80 o 11 0 2 49.20 49.45 3.16 o 12 0 2 39.90 39.73 1.66 o 13 0 2 4.44 3.18 1.68 o -14 1 2 19.14 18.58 1.23 o -13 1 2 32.24 33.47 1.16 o -12 1 2 31.79 28.93 1.42 o -11 1 2 11.14 11.93 0.98 o -10 1 2 22.35 20.49 1.02 o -9 1 2 31.20 34.03 1.47 o -8 1 2 451.63 428.28 14.91 o -7 1 2 115.70 106.11 2.87 o -6 1 2 690.80 702.53 14.85 o -5 1 2 1433.90 1368.75 24.88 o -4 1 2 138.16 105.85 1.61 o -3 1 2 1994.60 1826.82 15.25 o -2 1 2 4970.06 5200.79 26.88 o -1 1 2 1266.79 1147.31 21.09 o 0 1 2 1621.09 1645.11 11.96 o 1 1 2 895.07 820.49 16.27 o 2 1 2 4.82 5.32 0.84 o 3 1 2 1494.44 1489.09 10.89 o 4 1 2 993.38 994.65 11.40 o 5 1 2 356.83 375.63 2.67 o 6 1 2 327.28 327.25 4.55 o 7 1 2 17.63 22.05 0.91 o 8 1 2 209.80 221.75 1.42 o 9 1 2 38.65 36.23 1.16 o 10 1 2 101.06 114.43 2.61 o 11 1 2 101.20 109.24 1.39 o 12 1 2 10.17 12.59 1.13 o 13 1 2 1.12 0.63 1.33 o -14 2 2 9.85 10.33 1.27 o -13 2 2 1.29 1.29 1.16 o -12 2 2 49.06 43.73 1.87 o -11 2 2 3.68 4.44 1.04 o -10 2 2 0.88 0.93 0.94 o -9 2 2 2.26 1.18 0.92 o -8 2 2 106.56 94.35 2.26 o -7 2 2 646.26 614.37 17.16 o -6 2 2 99.16 106.54 2.12 o -5 2 2 29.18 26.66 1.00 o -4 2 2 1.16 0.56 1.09 o -3 2 2 791.75 696.18 25.33 o -1 2 2 367.77 294.03 10.55 o 0 2 2 83.33 56.87 1.18 o 1 2 2 176.31 157.68 1.49 o 2 2 2 35.88 35.13 1.02 o 3 2 2 229.62 217.65 4.02 o 4 2 2 517.52 502.24 5.12 o 5 2 2 18.29 18.75 0.89 o 6 2 2 66.68 59.71 1.02 o 7 2 2 4.41 5.21 0.87 o 8 2 2 0.54 0.87 0.79 o 9 2 2 50.21 51.28 1.08 o 10 2 2 29.83 29.18 1.05 o 11 2 2 68.08 76.63 1.61 o 12 2 2 6.61 4.20 1.36 o 13 2 2 0.94 2.03 0.99 o -14 3 2 0.10 0.01 1.13 o -13 3 2 2.70 2.47 1.18 o -12 3 2 14.01 11.84 1.15 o -11 3 2 67.98 65.50 1.60 o -10 3 2 3.11 6.00 1.10 o -9 3 2 13.29 13.17 1.05 o -8 3 2 10.23 10.44 0.89 o -7 3 2 153.26 148.34 2.43 o -6 3 2 21.65 14.83 1.10 o -5 3 2 76.93 70.72 1.30 o -4 3 2 1601.70 1543.25 58.61 o -3 3 2 6.28 5.75 1.25 o -2 3 2 0.04 1.07 0.84 o -1 3 2 57.28 50.12 1.56 o 0 3 2 15.33 11.77 0.84 o 1 3 2 672.65 637.78 7.77 o 2 3 2 257.73 247.34 5.80 o 3 3 2 618.95 662.15 13.20 o 4 3 2 118.32 124.01 1.85 o 5 3 2 65.28 69.36 1.76 o 6 3 2 69.37 77.09 1.22 o 7 3 2 101.06 102.31 1.18 o 8 3 2 13.37 15.38 0.96 o 9 3 2 0.86 1.25 0.85 o 10 3 2 6.61 8.20 1.05 o 11 3 2 64.55 74.88 1.64 o 12 3 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