#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225394.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_2225394_Fobs loop_ _publ_author_name 'Sundar, J. Kalyana' 'Kumar, K. Mohan' 'Vijayakumar, V.' 'Suresh, J.' 'Natarajan, S.' 'Lakshman, P. L. Nilantha' _publ_section_title ; (E)-1,1,4,4-Tetraphenylbut-2-yne-1,4-diol ; _journal_coeditor_code TK2631 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o679 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.930 _cell_angle_gamma 90.000 _cell_length_a 11.7760 _cell_length_b 6.1154 _cell_length_c 14.7620 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file tk2631Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vvr09 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 232.82 205.30 2.15 o 4 0 0 35.36 29.08 0.99 o 6 0 0 1399.41 1558.89 9.67 o 8 0 0 10.10 9.01 1.13 o 10 0 0 0.00 1.36 1.98 o 12 0 0 5.42 3.56 1.56 o 1 1 0 1247.02 1311.22 31.92 o 2 1 0 55.61 67.93 2.46 o 3 1 0 500.54 485.00 13.56 o 4 1 0 715.03 828.97 4.51 o 5 1 0 107.65 116.19 7.82 o 6 1 0 28.22 28.74 0.81 o 7 1 0 53.47 59.15 1.80 o 8 1 0 5.67 4.97 1.72 o 9 1 0 0.14 0.00 0.93 o 10 1 0 0.20 1.83 1.41 o 11 1 0 0.15 2.24 1.54 o 12 1 0 7.28 6.36 1.83 o 13 1 0 0.05 3.22 1.67 o 0 2 0 76.15 58.33 1.58 o 1 2 0 0.00 1.32 1.15 o 2 2 0 104.64 115.83 2.49 o 3 2 0 459.29 517.50 5.03 o 4 2 0 704.84 740.34 6.43 o 5 2 0 4.57 -0.35 0.35 o 6 2 0 38.72 45.96 1.40 o 7 2 0 7.41 7.15 1.04 o 8 2 0 0.74 0.17 1.66 o 9 2 0 3.29 0.48 2.06 o 10 2 0 48.32 47.45 2.10 o 11 2 0 3.85 2.54 2.36 o 12 2 0 2.01 3.29 2.40 o 1 3 0 294.13 355.58 4.58 o 2 3 0 123.31 132.69 3.10 o 3 3 0 163.40 182.09 3.69 o 4 3 0 14.84 14.11 1.07 o 5 3 0 21.10 25.75 1.22 o 6 3 0 31.22 37.62 1.43 o 7 3 0 173.47 183.89 4.60 o 8 3 0 21.87 19.73 1.61 o 9 3 0 168.57 171.44 4.48 o 10 3 0 4.74 3.62 2.52 o 11 3 0 0.48 3.32 2.25 o 12 3 0 2.83 1.54 2.55 o 0 4 0 165.22 188.03 4.15 o 1 4 0 7.31 5.03 0.99 o 2 4 0 68.74 85.64 2.62 o 3 4 0 10.78 8.86 1.09 o 4 4 0 0.44 1.78 1.44 o 5 4 0 1.09 0.26 1.63 o 6 4 0 7.02 9.79 1.28 o 7 4 0 31.37 35.41 1.72 o 8 4 0 1.40 2.28 1.34 o 9 4 0 7.65 5.83 1.60 o 10 4 0 3.17 0.28 2.62 o 11 4 0 1.96 2.92 2.50 o 1 5 0 69.28 72.26 2.20 o 2 5 0 4.51 4.40 1.21 o 3 5 0 0.47 0.87 1.89 o 4 5 0 0.24 0.20 1.80 o 5 5 0 97.20 94.11 2.82 o 6 5 0 5.27 3.58 1.43 o 7 5 0 29.59 27.24 1.99 o 8 5 0 1.17 -0.13 2.51 o 9 5 0 0.52 1.86 2.22 o 0 6 0 1.03 3.93 2.13 o 1 6 0 5.08 -0.23 2.25 o 2 6 0 104.58 112.04 3.48 o 3 6 0 0.08 2.95 1.38 o 4 6 0 5.32 7.30 1.58 o 5 6 0 0.65 2.74 2.21 o 6 6 0 20.49 13.94 2.01 o 7 6 0 15.17 19.66 2.08 o 1 7 0 0.88 -2.39 2.39 o 2 7 0 8.85 12.91 1.70 o 3 7 0 0.56 -1.18 2.45 o -13 0 1 3.02 4.71 2.40 o -11 0 1 28.38 24.19 1.89 o -9 0 1 33.87 35.50 1.53 o -7 0 1 0.31 -0.51 1.24 o -5 0 1 2594.82 2691.92 11.15 o -3 0 1 16906.34 16852.20 21.02 o 1 0 1 1538.14 1736.19 4.72 o 3 0 1 823.62 769.33 4.92 o 5 0 1 295.70 307.38 4.14 o 7 0 1 3.02 4.35 0.90 o 9 0 1 205.75 185.98 4.67 o 11 0 1 1.06 0.61 2.32 o 13 0 1 7.12 8.24 1.67 o -13 1 1 0.92 1.87 3.13 o -12 1 1 5.94 7.23 2.17 o -11 1 1 16.69 16.39 1.77 o -10 1 1 32.00 28.12 1.17 o -9 1 1 3.03 2.88 0.90 o -8 1 1 34.76 37.17 1.02 o -7 1 1 1.75 0.79 0.99 o -6 1 1 65.95 54.92 1.15 o -5 1 1 0.00 1.83 0.65 o -4 1 1 1.52 4.97 1.10 o -3 1 1 3087.00 3000.62 13.01 o -2 1 1 3112.38 3003.75 8.48 o -1 1 1 5229.95 5196.55 15.55 o 0 1 1 373.58 373.19 1.38 o 1 1 1 6.49 6.53 0.44 o 2 1 1 1250.77 1201.05 14.35 o 3 1 1 141.02 163.89 1.89 o 4 1 1 2.23 0.72 1.07 o 5 1 1 192.16 226.49 4.06 o 6 1 1 1.82 1.76 0.88 o 7 1 1 2.23 2.95 0.83 o 8 1 1 26.29 21.93 0.96 o 9 1 1 47.79 43.56 2.25 o 10 1 1 10.42 10.79 1.74 o 11 1 1 43.05 48.11 1.57 o 12 1 1 0.01 3.98 1.58 o 13 1 1 0.10 0.55 1.93 o -13 2 1 5.83 0.00 3.19 o -12 2 1 8.78 8.42 1.72 o -11 2 1 1.80 1.60 1.49 o -10 2 1 27.52 23.14 1.64 o -9 2 1 98.48 96.16 2.71 o -8 2 1 150.77 135.39 3.90 o -7 2 1 4.63 5.06 1.01 o -6 2 1 77.60 73.83 2.34 o -5 2 1 0.48 -0.05 0.23 o -4 2 1 4.27 11.27 0.90 o -3 2 1 240.59 269.89 3.72 o -2 2 1 959.39 1037.09 6.51 o -1 2 1 34.03 36.47 1.13 o 0 2 1 455.91 472.30 2.97 o 1 2 1 567.32 577.63 4.76 o 2 2 1 136.88 153.25 2.76 o 3 2 1 233.13 262.62 3.75 o 4 2 1 18.94 22.39 1.02 o 6 2 1 6.69 4.68 0.98 o 7 2 1 0.21 0.00 1.61 o 8 2 1 27.97 30.75 1.52 o 9 2 1 42.86 40.86 1.85 o 10 2 1 57.38 66.55 2.46 o 11 2 1 11.68 15.20 1.78 o 12 2 1 11.05 1.61 3.07 o -12 3 1 5.09 5.38 1.73 o -11 3 1 1.81 -1.36 2.54 o -10 3 1 8.61 10.92 1.65 o -9 3 1 17.20 18.54 1.69 o -8 3 1 82.78 83.11 2.42 o -7 3 1 9.67 8.13 1.20 o -6 3 1 15.80 13.67 1.22 o -5 3 1 143.75 163.28 3.77 o -4 3 1 4.27 3.41 0.87 o -3 3 1 91.07 103.58 2.92 o -2 3 1 323.96 347.79 4.72 o -1 3 1 29.47 29.14 1.09 o 0 3 1 41.14 47.47 1.02 o 1 3 1 47.17 54.78 1.63 o 2 3 1 21.47 20.61 1.07 o 3 3 1 251.46 301.08 4.67 o 4 3 1 73.93 89.65 2.56 o 5 3 1 100.33 120.02 3.45 o 6 3 1 0.95 0.32 1.58 o 7 3 1 59.90 52.48 1.77 o 8 3 1 24.37 24.14 1.67 o 9 3 1 1.09 -0.44 2.42 o 10 3 1 10.82 7.29 1.55 o 11 3 1 17.82 16.97 1.93 o 12 3 1 0.19 -1.42 2.66 o -11 4 1 0.53 3.32 2.45 o -10 4 1 2.69 2.96 1.58 o -9 4 1 1.71 2.44 2.34 o -8 4 1 47.64 55.29 2.22 o -7 4 1 0.08 -0.81 1.86 o -6 4 1 9.64 7.88 1.20 o -5 4 1 15.02 14.23 1.24 o -4 4 1 5.78 6.14 1.10 o -3 4 1 49.04 51.84 1.56 o -2 4 1 144.92 166.60 3.99 o -1 4 1 68.39 78.86 2.26 o 0 4 1 182.26 183.68 6.56 o 1 4 1 31.46 33.06 1.34 o 2 4 1 0.85 -1.18 1.54 o 3 4 1 10.33 10.89 1.13 o 4 4 1 0.88 1.24 1.55 o 5 4 1 2.46 5.75 1.15 o 6 4 1 0.72 1.45 1.87 o 7 4 1 6.15 4.34 1.27 o 8 4 1 0.01 1.04 2.13 o 9 4 1 46.47 42.57 2.29 o 10 4 1 6.50 1.86 2.92 o 11 4 1 0.25 -0.16 2.48 o -9 5 1 0.91 2.25 2.18 o -8 5 1 6.40 3.92 2.52 o -7 5 1 0.70 -0.12 2.11 o -6 5 1 3.14 3.93 1.41 o -5 5 1 0.27 -1.49 1.89 o -4 5 1 2.87 3.55 1.15 o -3 5 1 9.66 7.08 1.16 o -2 5 1 4.34 1.22 2.03 o -1 5 1 7.09 3.14 2.31 o 0 5 1 114.24 96.77 4.20 o 1 5 1 65.69 74.95 2.24 o 2 5 1 53.50 51.66 1.81 o 3 5 1 1.27 2.06 2.03 o 4 5 1 120.29 115.80 3.71 o 5 5 1 20.38 20.70 1.63 o 6 5 1 39.03 36.05 2.10 o 7 5 1 0.56 1.25 2.19 o 8 5 1 1.47 -0.94 2.47 o 9 5 1 5.55 5.73 1.75 o -7 6 1 7.20 5.38 1.70 o -6 6 1 1.78 3.01 2.29 o -5 6 1 20.69 22.71 2.00 o -4 6 1 0.63 -0.87 2.36 o -3 6 1 40.85 40.35 2.13 o -2 6 1 6.26 7.85 1.56 o -1 6 1 46.07 46.85 2.18 o 0 6 1 16.60 13.67 1.19 o 1 6 1 0.86 3.51 2.14 o 2 6 1 1.36 2.37 2.27 o 3 6 1 7.50 6.73 1.48 o 4 6 1 1.05 0.13 2.45 o 5 6 1 22.99 22.69 1.92 o 6 6 1 0.22 -1.12 2.44 o 7 6 1 3.46 2.81 2.61 o -3 7 1 0.82 1.77 2.40 o -2 7 1 0.06 2.89 2.19 o -1 7 1 0.33 -0.14 2.23 o 0 7 1 0.10 0.30 1.54 o 1 7 1 2.24 2.02 2.35 o 2 7 1 0.28 -2.53 2.53 o 3 7 1 7.08 7.91 1.75 o -12 0 2 7.04 7.32 1.43 o -10 0 2 0.72 2.41 2.01 o -8 0 2 152.48 153.88 3.89 o -6 0 2 0.60 1.57 1.27 o -4 0 2 5861.10 5958.45 14.69 o -2 0 2 727.72 683.63 3.79 o 0 0 2 712.05 811.62 3.16 o 2 0 2 473.17 478.80 3.65 o 4 0 2 61.38 81.64 2.23 o 6 0 2 1061.81 1121.36 8.67 o 8 0 2 235.22 242.12 5.06 o 10 0 2 37.74 30.74 1.74 o 12 0 2 0.00 -2.52 2.52 o -13 1 2 0.26 -1.76 1.76 o -12 1 2 2.63 4.15 1.62 o -11 1 2 0.22 -1.45 1.45 o -10 1 2 0.00 -1.41 1.41 o -9 1 2 7.84 5.88 1.58 o -8 1 2 9.27 7.35 2.49 o -7 1 2 20.37 26.38 2.12 o -6 1 2 1087.26 1131.11 33.39 o -5 1 2 858.18 850.85 4.66 o -4 1 2 1569.27 1666.49 23.84 o -3 1 2 170.78 189.87 5.52 o -2 1 2 40.30 40.38 0.87 o -1 1 2 4422.47 3987.31 166.49 o 0 1 2 6524.37 6614.60 62.86 o 1 1 2 526.97 570.38 3.61 o 2 1 2 0.23 2.63 1.27 o 3 1 2 50.26 70.34 1.78 o 4 1 2 11.62 10.98 1.73 o 5 1 2 6.06 4.94 0.94 o 6 1 2 116.16 131.49 6.98 o 7 1 2 60.97 66.82 2.47 o 8 1 2 22.95 25.43 1.01 o 9 1 2 82.81 80.37 2.26 o 10 1 2 0.61 -0.77 2.74 o 11 1 2 0.01 -0.09 2.12 o 12 1 2 5.33 6.61 1.30 o -13 2 2 1.83 1.08 2.85 o -12 2 2 0.17 1.52 2.35 o -11 2 2 1.24 -0.12 2.21 o -10 2 2 0.37 -0.11 2.10 o -9 2 2 87.70 81.28 2.33 o -8 2 2 100.64 100.72 3.08 o -7 2 2 116.89 120.61 3.52 o -6 2 2 0.03 0.57 1.34 o -5 2 2 519.14 -0.30 0.30 o -4 2 2 361.61 336.77 4.36 o -3 2 2 145.94 136.51 2.76 o -2 2 2 417.34 450.27 4.41 o -1 2 2 110.85 100.68 2.30 o 0 2 2 1183.59 1174.60 14.97 o 1 2 2 5.07 4.55 0.77 o 2 2 2 85.90 112.88 2.52 o 3 2 2 51.79 51.40 1.48 o 4 2 2 0.33 2.01 1.27 o 5 2 2 0.65 0.12 0.31 o 6 2 2 84.55 77.85 2.28 o 7 2 2 17.06 20.99 1.34 o 8 2 2 63.22 71.43 2.07 o 9 2 2 196.93 201.57 5.39 o 10 2 2 0.98 -1.57 2.47 o 11 2 2 0.00 0.94 2.40 o 12 2 2 11.89 13.33 1.95 o -12 3 2 0.10 -2.60 2.60 o -11 3 2 1.45 1.26 1.50 o -10 3 2 25.89 20.50 1.93 o -9 3 2 75.85 69.10 2.19 o -8 3 2 4.78 0.29 2.34 o -7 3 2 0.41 2.30 1.67 o -6 3 2 105.73 128.16 3.63 o -5 3 2 10.18 16.15 1.13 o -4 3 2 133.93 130.74 3.32 o -3 3 2 504.73 586.33 6.28 o -2 3 2 26.73 24.97 1.07 o -1 3 2 23.83 28.66 1.06 o 0 3 2 651.75 690.25 6.09 o 1 3 2 298.51 360.06 4.81 o 2 3 2 295.95 368.73 5.01 o 3 3 2 474.80 511.50 6.09 o 4 3 2 288.47 255.32 4.71 o 5 3 2 68.10 67.50 1.99 o 6 3 2 0.02 1.67 1.64 o 7 3 2 2.58 0.74 1.92 o 8 3 2 86.65 81.60 2.50 o 9 3 2 38.97 34.38 2.08 o 10 3 2 1.75 0.23 1.62 o 11 3 2 0.12 0.44 2.46 o -11 4 2 1.58 2.84 2.40 o -10 4 2 0.03 -2.18 2.28 o -9 4 2 13.08 13.45 1.65 o -8 4 2 5.97 7.96 1.33 o -7 4 2 7.61 8.63 1.29 o -6 4 2 17.64 16.19 1.34 o -5 4 2 25.97 35.85 1.52 o -4 4 2 56.62 63.26 1.87 o -3 4 2 39.78 43.67 1.51 o -2 4 2 54.79 61.41 2.01 o -1 4 2 107.93 111.14 2.91 o 0 4 2 76.65 78.20 1.77 o 1 4 2 87.74 73.46 2.04 o 2 4 2 2.31 1.59 1.51 o 3 4 2 20.31 21.06 1.28 o 4 4 2 46.58 46.96 1.68 o 5 4 2 38.36 35.94 1.64 o 6 4 2 32.49 30.35 1.68 o 7 4 2 66.36 72.46 2.30 o 8 4 2 7.92 2.61 2.61 o 9 4 2 3.01 4.90 1.50 o 10 4 2 1.29 0.00 2.69 o -10 5 2 0.00 1.72 2.39 o -9 5 2 0.10 0.42 2.46 o -8 5 2 12.08 7.91 1.78 o -7 5 2 35.15 36.05 2.03 o -6 5 2 0.70 -0.90 1.99 o -5 5 2 0.08 -0.74 1.98 o -4 5 2 4.57 3.14 1.18 o -3 5 2 0.97 2.90 1.71 o -2 5 2 55.93 63.01 1.97 o -1 5 2 16.69 16.25 1.43 o 0 5 2 45.16 53.63 1.32 o 1 5 2 349.31 349.20 6.51 o 2 5 2 0.45 0.19 2.01 o 3 5 2 30.61 34.79 1.66 o 4 5 2 0.11 2.10 1.88 o 5 5 2 1.71 2.78 2.28 o 6 5 2 3.61 2.26 2.06 o 7 5 2 0.82 1.27 2.29 o 8 5 2 5.01 1.65 2.46 o 9 5 2 4.23 8.55 1.73 o -7 6 2 0.53 3.16 2.46 o -6 6 2 51.43 52.18 2.52 o -5 6 2 2.99 3.24 2.34 o -4 6 2 0.08 -0.25 2.34 o -3 6 2 1.01 2.17 2.27 o -2 6 2 12.80 16.29 1.75 o -1 6 2 20.08 23.84 1.76 o 0 6 2 11.03 7.98 2.01 o 1 6 2 20.05 20.80 1.84 o 2 6 2 37.30 32.88 2.07 o 3 6 2 0.48 -0.12 2.38 o 4 6 2 6.87 10.48 1.65 o 5 6 2 7.73 11.03 1.78 o 6 6 2 2.39 4.21 1.63 o 7 6 2 9.98 8.97 1.93 o -3 7 2 0.03 0.15 2.27 o -2 7 2 0.19 1.45 2.21 o -1 7 2 0.20 -0.58 2.42 o 0 7 2 5.12 4.22 1.15 o 1 7 2 0.72 -1.61 2.32 o 2 7 2 0.03 -0.74 2.29 o -13 0 3 0.05 1.01 2.17 o -11 0 3 47.45 38.53 1.92 o -9 0 3 21.07 21.94 1.34 o -7 0 3 26.85 19.82 1.10 o -5 0 3 16.47 7.69 0.85 o -3 0 3 5215.98 5047.39 12.44 o -1 0 3 3908.40 3955.84 9.07 o 1 0 3 9188.02 9583.22 15.51 o 3 0 3 1.73 2.25 1.15 o 5 0 3 161.54 179.50 3.50 o 7 0 3 259.26 282.94 5.17 o 9 0 3 0.16 -0.29 1.83 o 11 0 3 4.46 1.45 2.43 o -13 1 3 3.86 5.81 2.66 o -12 1 3 12.05 10.47 1.14 o -11 1 3 0.48 -0.41 1.48 o -10 1 3 0.62 0.42 1.39 o -9 1 3 5.56 8.25 0.84 o -8 1 3 5.23 2.03 1.17 o -7 1 3 555.23 525.16 9.91 o -6 1 3 117.69 100.77 8.79 o -5 1 3 546.39 576.62 3.92 o -4 1 3 83.52 85.50 2.03 o -3 1 3 616.43 629.85 8.95 o -2 1 3 333.31 342.72 2.39 o -1 1 3 142.50 159.55 1.63 o 0 1 3 769.64 876.55 10.23 o 1 1 3 3486.49 3744.32 72.51 o 2 1 3 380.90 307.36 7.12 o 3 1 3 93.74 90.37 1.97 o 4 1 3 463.18 560.86 3.95 o 5 1 3 49.14 64.42 2.67 o 6 1 3 690.62 705.23 5.22 o 7 1 3 71.75 73.54 4.38 o 8 1 3 6.44 8.53 1.16 o 9 1 3 6.66 6.42 0.95 o 10 1 3 54.95 58.91 3.59 o 11 1 3 2.11 5.22 1.53 o 12 1 3 0.22 0.52 1.79 o -13 2 3 0.48 -0.46 2.40 o -12 2 3 2.95 4.77 1.58 o -11 2 3 3.29 3.54 2.28 o -10 2 3 1.73 3.06 1.92 o -9 2 3 5.45 3.07 2.07 o -8 2 3 42.81 49.19 1.73 o -7 2 3 85.05 88.58 2.62 o -6 2 3 45.85 59.10 1.73 o -5 2 3 195.98 -0.11 0.33 o -4 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