#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200864.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_2200864_Fobs loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _publ_section_title ; \a-Methylstyrene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o331 _journal_page_last o333 _journal_volume 58 _journal_year 2002 _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 93.230 _cell_angle_gamma 90.000 _cell_length_a 5.7950 _cell_length_b 7.8290 _cell_length_c 15.8200 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.9358 _[local]_cod_data_source_file cf6154Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jd0112 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.37 _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 0 128.73 169.25 14.62 o 4 0 0 0.05 7.22 2.43 o 6 0 0 0.64 -0.53 2.09 o 1 1 0 2559.72 2069.09 79.25 o 2 1 0 248.68 232.32 7.04 o 3 1 0 15.05 16.95 1.00 o 4 1 0 28.44 33.42 1.54 o 5 1 0 1.75 1.07 1.29 o 6 1 0 1.72 0.18 2.02 o 1 2 0 915.70 826.03 23.11 o 2 2 0 51.77 57.99 6.72 o 3 2 0 5.11 7.91 0.69 o 4 2 0 11.60 11.73 0.88 o 5 2 0 0.19 -0.57 0.57 o 6 2 0 0.41 0.70 1.90 o 1 3 0 1320.14 1303.07 109.97 o 2 3 0 972.87 927.42 26.19 o 3 3 0 52.20 58.10 5.73 o 4 3 0 24.08 22.65 4.56 o 5 3 0 1.29 1.19 0.79 o 0 4 0 0.01 1.08 0.83 o 1 4 0 671.00 909.66 26.10 o 2 4 0 318.57 318.50 13.32 o 3 4 0 1.18 0.83 0.55 o 4 4 0 0.01 0.64 1.08 o 5 4 0 7.96 8.31 0.69 o 1 5 0 4.35 26.32 2.14 o 2 5 0 6.70 6.03 0.62 o 3 5 0 14.10 20.60 5.66 o 4 5 0 0.09 -0.50 0.50 o 0 6 0 54.06 70.24 3.11 o 1 6 0 0.29 1.21 0.30 o 2 6 0 282.65 418.70 23.33 o 3 6 0 0.72 0.13 0.36 o 4 6 0 13.33 11.86 1.05 o 1 7 0 6.71 8.71 0.62 o 2 7 0 6.44 8.22 0.85 o 3 7 0 65.53 89.12 16.32 o 0 8 0 0.69 5.26 1.30 o 1 8 0 0.09 -0.32 1.28 o -5 0 1 2.60 3.56 1.58 o -3 0 1 395.61 392.63 11.44 o -1 0 1 6.22 9.95 1.01 o 1 0 1 7.04 2.79 0.53 o 3 0 1 4.43 1.67 1.25 o 5 0 1 1.01 2.40 3.45 o -6 1 1 1.74 -0.31 1.32 o -5 1 1 0.28 0.55 0.86 o -4 1 1 54.47 51.71 1.31 o -3 1 1 0.99 -0.09 0.56 o -2 1 1 72.28 87.69 10.12 o 2 1 1 540.81 503.73 167.33 o 3 1 1 127.85 109.16 5.10 o 4 1 1 41.39 51.69 5.37 o 5 1 1 76.66 95.76 7.34 o 6 1 1 0.00 0.12 1.13 o -6 2 1 0.27 2.34 1.10 o -5 2 1 1.09 0.12 0.64 o -4 2 1 25.27 23.28 1.92 o -3 2 1 23.72 25.92 0.73 o -2 2 1 17.50 28.50 2.67 o -1 2 1 1440.71 1536.56 67.48 o 0 2 1 5530.72 3784.39 119.86 o 2 2 1 144.82 155.69 4.63 o 3 2 1 43.11 40.96 4.61 o 4 2 1 46.23 50.49 4.80 o 5 2 1 28.13 26.67 1.37 o -5 3 1 40.56 43.84 1.32 o -4 3 1 18.73 17.93 1.20 o -3 3 1 0.79 0.52 0.65 o -2 3 1 1.89 3.39 0.64 o -1 3 1 20.27 16.39 6.47 o 0 3 1 0.08 -0.22 0.22 o 1 3 1 75.80 94.13 218.09 o 2 3 1 29.28 50.72 3.31 o 3 3 1 5.49 21.77 5.62 o 4 3 1 9.55 15.46 1.69 o 5 3 1 1.24 6.73 4.65 o -5 4 1 11.02 11.04 0.98 o -4 4 1 9.06 7.46 0.62 o -3 4 1 0.34 -0.06 0.45 o -2 4 1 6.45 8.85 0.93 o -1 4 1 210.47 226.64 11.93 o 0 4 1 0.69 0.41 0.69 o 1 4 1 622.41 682.75 23.95 o 2 4 1 621.55 596.14 14.36 o 3 4 1 4.15 3.11 0.87 o 4 4 1 61.17 68.07 1.77 o 5 4 1 3.14 5.17 0.74 o -4 5 1 0.00 -0.52 0.52 o -3 5 1 2.52 3.53 0.86 o -2 5 1 26.39 25.63 1.42 o -1 5 1 11.70 9.85 0.83 o 0 5 1 4.16 1.01 0.77 o 1 5 1 51.87 59.37 1.55 o 2 5 1 160.74 164.09 3.43 o 3 5 1 682.30 867.68 71.75 o 4 5 1 27.86 32.57 0.84 o -4 6 1 1.20 0.28 0.67 o -3 6 1 6.12 5.44 0.49 o -2 6 1 5.98 6.60 0.78 o -1 6 1 4.86 4.07 0.37 o 0 6 1 6.30 3.81 0.75 o 1 6 1 0.98 1.64 0.32 o 2 6 1 61.89 82.23 2.95 o 3 6 1 0.06 -0.24 0.28 o 4 6 1 6.79 30.91 4.44 o -3 7 1 4.62 5.02 0.73 o -2 7 1 0.00 -0.35 0.51 o -1 7 1 1.34 1.89 1.13 o 0 7 1 1.16 4.39 2.56 o 1 7 1 10.23 9.56 0.37 o 2 7 1 8.37 11.86 0.93 o 3 7 1 102.08 118.23 5.19 o -1 8 1 18.47 24.79 1.80 o 0 8 1 3.07 4.43 0.90 o 1 8 1 56.79 71.37 3.83 o -6 0 2 1.86 1.54 1.60 o -4 0 2 0.92 0.22 1.78 o -2 0 2 0.40 -0.37 1.19 o 2 0 2 345.60 449.74 21.93 o 4 0 2 79.30 86.27 3.83 o 6 0 2 155.50 183.21 8.79 o -6 1 2 1.09 1.78 1.11 o -5 1 2 15.30 18.75 1.03 o -4 1 2 115.17 128.77 3.16 o -3 1 2 1.93 5.20 0.62 o -2 1 2 533.21 482.74 102.83 o -1 1 2 30.82 24.69 1.28 o 1 1 2 522.50 498.80 13.54 o 2 1 2 28.55 31.20 3.44 o 3 1 2 28.98 30.47 1.65 o 4 1 2 54.19 57.64 2.29 o 5 1 2 90.28 122.73 4.66 o 6 1 2 0.64 2.84 8.31 o -6 2 2 0.03 3.41 1.78 o -5 2 2 2.08 2.08 0.66 o -4 2 2 84.23 76.39 1.88 o -3 2 2 334.89 338.17 9.83 o -2 2 2 481.09 397.79 12.65 o -1 2 2 2.46 7.35 1.51 o 0 2 2 96.86 92.22 2.03 o 1 2 2 381.10 349.74 10.39 o 2 2 2 2.70 1.12 0.49 o 3 2 2 14.72 14.45 0.88 o 4 2 2 21.85 20.24 1.65 o 5 2 2 6.79 7.34 1.34 o -5 3 2 0.62 0.39 0.70 o -4 3 2 10.72 7.12 0.71 o -3 3 2 36.78 31.90 1.04 o -2 3 2 17.61 10.50 1.70 o -1 3 2 0.51 1.32 0.24 o 0 3 2 0.61 1.80 0.23 o 1 3 2 307.58 312.93 5.75 o 2 3 2 678.22 606.74 12.81 o 3 3 2 230.49 237.56 6.90 o 4 3 2 382.00 379.07 8.28 o 5 3 2 67.43 74.07 1.93 o -5 4 2 12.58 12.12 1.21 o -4 4 2 54.15 62.00 3.23 o -3 4 2 0.00 -0.20 0.50 o -2 4 2 39.73 44.48 1.09 o -1 4 2 53.86 47.89 1.20 o 0 4 2 3.21 2.19 0.15 o 1 4 2 163.82 164.95 4.51 o 2 4 2 294.02 310.25 12.71 o 3 4 2 9.98 6.65 1.29 o 4 4 2 76.82 78.03 1.87 o 5 4 2 18.70 14.56 1.22 o -4 5 2 0.01 0.80 0.65 o -3 5 2 1.42 8.03 0.90 o -2 5 2 9.61 10.25 0.64 o -1 5 2 15.89 15.10 0.53 o 0 5 2 45.30 47.95 1.09 o 1 5 2 2.11 3.39 1.49 o 2 5 2 3.08 2.18 0.80 o 3 5 2 46.17 50.58 1.62 o 4 5 2 2.22 3.44 0.45 o -4 6 2 1.15 0.85 0.53 o -3 6 2 1.54 0.63 0.31 o -2 6 2 3.93 4.03 0.76 o -1 6 2 8.20 7.95 0.69 o 0 6 2 10.32 11.54 0.85 o 1 6 2 0.26 0.27 0.36 o 2 6 2 363.83 378.37 11.97 o 3 6 2 0.08 -0.01 0.66 o 4 6 2 80.44 77.99 3.21 o -3 7 2 5.57 7.67 1.78 o -2 7 2 0.21 0.30 0.22 o -1 7 2 1.60 1.36 0.29 o 0 7 2 9.24 10.02 2.77 o 1 7 2 10.64 10.30 0.58 o 2 7 2 10.59 11.30 1.26 o 3 7 2 187.33 183.41 13.26 o -1 8 2 13.73 14.27 1.60 o 0 8 2 0.72 0.59 1.85 o 1 8 2 3.96 3.27 0.99 o -5 0 3 0.28 -0.75 1.52 o -3 0 3 1277.24 1202.42 30.81 o -1 0 3 243.97 472.60 41.60 o 1 0 3 6.16 17.41 0.72 o 3 0 3 0.23 -0.88 0.88 o 5 0 3 0.06 7.86 2.57 o -6 1 3 0.17 -1.22 1.70 o -5 1 3 12.24 12.91 1.87 o -4 1 3 26.43 29.05 1.39 o -3 1 3 2.77 3.95 0.95 o -2 1 3 69.78 67.21 2.09 o -1 1 3 1354.60 1062.02 25.50 o 0 1 3 43.79 37.69 0.76 o 1 1 3 18.45 26.08 2.22 o 2 1 3 1.84 -0.71 0.71 o 3 1 3 16.14 11.87 0.56 o 4 1 3 57.85 62.49 2.41 o 5 1 3 284.45 324.99 9.18 o -5 2 3 7.18 8.27 0.70 o -4 2 3 14.25 12.59 1.00 o -3 2 3 52.67 53.29 2.90 o -2 2 3 43.33 32.93 1.79 o -1 2 3 229.81 213.16 12.23 o 0 2 3 412.99 367.18 7.03 o 1 2 3 2.77 1.43 0.32 o 2 2 3 5.46 2.60 0.97 o 3 2 3 33.59 25.92 0.97 o 4 2 3 83.08 81.35 3.06 o 5 2 3 49.93 48.12 2.16 o -5 3 3 4.90 6.15 0.67 o -4 3 3 11.18 10.90 1.35 o -3 3 3 4.16 4.88 0.92 o -2 3 3 190.36 207.25 4.29 o -1 3 3 382.15 368.50 7.71 o 0 3 3 85.80 81.66 2.00 o 1 3 3 249.20 226.01 4.92 o 2 3 3 17.16 16.41 1.14 o 3 3 3 3.55 4.76 0.55 o 4 3 3 4.90 8.40 2.27 o 5 3 3 1.83 1.55 0.66 o -5 4 3 0.06 0.48 0.62 o -4 4 3 17.10 19.87 1.97 o -3 4 3 0.07 -0.61 0.61 o -2 4 3 236.97 242.35 7.01 o -1 4 3 97.68 79.23 1.56 o 0 4 3 1.87 2.19 0.21 o 1 4 3 5.14 4.45 0.38 o 2 4 3 100.04 94.16 2.11 o 3 4 3 15.42 16.54 1.16 o 4 4 3 47.96 50.97 2.17 o 5 4 3 10.51 10.33 0.80 o -4 5 3 1.22 1.63 0.81 o -3 5 3 8.02 9.12 0.64 o -2 5 3 8.55 10.57 1.56 o -1 5 3 0.09 1.62 0.73 o 0 5 3 15.02 14.19 0.46 o 1 5 3 2.51 2.14 0.31 o 2 5 3 5.27 4.72 0.40 o 3 5 3 263.09 274.60 6.65 o 4 5 3 39.97 36.48 1.13 o -4 6 3 0.23 1.05 0.55 o -3 6 3 7.27 7.67 0.47 o -2 6 3 2.90 2.99 0.23 o -1 6 3 183.92 183.29 5.27 o 0 6 3 0.77 0.52 0.66 o 1 6 3 14.94 12.99 0.84 o 2 6 3 5.33 6.08 0.54 o 3 6 3 1.77 1.44 0.29 o 4 6 3 11.12 9.63 0.94 o -3 7 3 0.09 1.02 0.56 o -2 7 3 4.51 3.84 0.41 o -1 7 3 0.55 1.02 0.27 o 0 7 3 62.58 69.25 2.75 o 1 7 3 2.38 2.46 0.63 o 2 7 3 1.09 0.82 0.41 o 3 7 3 43.21 40.07 2.80 o 0 8 3 0.35 1.68 1.03 o 1 8 3 3.26 2.17 1.41 o -6 0 4 51.92 64.74 3.73 o -4 0 4 0.00 -0.69 1.49 o -2 0 4 0.71 -0.57 0.57 o 0 0 4 1546.67 2231.11 81.32 o 2 0 4 8.98 13.31 1.99 o 4 0 4 30.32 31.95 1.65 o -6 1 4 5.84 3.49 4.81 o -5 1 4 11.43 11.06 0.98 o -4 1 4 8.21 9.19 0.78 o -3 1 4 0.10 0.69 0.50 o -2 1 4 177.37 171.26 5.44 o -1 1 4 25.97 34.36 4.78 o 0 1 4 527.84 453.14 8.40 o 1 1 4 580.50 623.92 144.96 o 2 1 4 524.76 451.58 40.02 o 3 1 4 1.56 0.89 0.50 o 4 1 4 0.01 0.65 1.44 o 5 1 4 58.10 62.38 2.82 o -5 2 4 1.59 2.05 1.07 o -4 2 4 5.30 4.38 0.88 o -3 2 4 59.61 60.02 2.26 o -2 2 4 296.41 279.87 7.11 o -1 2 4 0.84 -0.10 0.48 o 0 2 4 53.54 48.39 0.97 o 1 2 4 388.99 331.08 9.19 o 2 2 4 81.78 78.03 2.28 o 3 2 4 91.05 94.05 2.62 o 4 2 4 0.65 1.61 0.74 o 5 2 4 2.28 2.02 1.23 o -5 3 4 17.32 13.85 0.80 o -4 3 4 13.10 13.46 1.00 o -3 3 4 13.30 11.37 0.55 o -2 3 4 15.96 14.76 1.00 o -1 3 4 66.76 60.59 1.29 o 0 3 4 39.59 39.66 0.95 o 1 3 4 7.04 6.26 0.30 o 2 3 4 11.99 11.66 0.57 o 3 3 4 0.02 0.39 0.64 o 4 3 4 55.73 54.27 2.04 o 5 3 4 34.85 31.72 1.78 o -5 4 4 11.64 7.99 0.65 o -4 4 4 9.20 9.35 0.64 o -3 4 4 1.91 -0.20 0.77 o -2 4 4 49.63 53.16 1.61 o -1 4 4 244.51 220.38 4.11 o 0 4 4 66.65 72.15 1.54 o 1 4 4 7.78 10.74 0.37 o 2 4 4 45.65 51.81 1.65 o 3 4 4 0.10 0.51 0.62 o 4 4 4 36.45 31.51 1.45 o 5 4 4 1.80 1.75 0.79 o -4 5 4 0.48 0.15 0.47 o -3 5 4 3.64 6.07 0.66 o -2 5 4 11.81 12.21 0.59 o -1 5 4 32.53 31.36 1.17 o 0 5 4 445.27 449.43 7.27 o 1 5 4 51.12 48.72 1.15 o 2 5 4 5.47 5.22 0.42 o 3 5 4 0.89 2.03 1.14 o 4 5 4 3.66 3.29 0.56 o -4 6 4 24.78 21.08 1.46 o -3 6 4 0.56 0.12 0.56 o -2 6 4 0.04 0.57 0.49 o -1 6 4 23.29 19.63 0.62 o 0 6 4 0.11 0.09 0.30 o 1 6 4 6.19 6.57 0.37 o 2 6 4 1.13 1.15 0.37 o 3 6 4 0.03 0.47 0.52 o -3 7 4 5.38 4.83 1.34 o -2 7 4 2.89 2.68 0.44 o -1 7 4 5.10 6.28 0.55 o 0 7 4 49.25 60.05 2.12 o 1 7 4 1.40 1.69 0.80 o 2 7 4 1.86 1.98 0.52 o -1 8 4 28.99 25.41 1.87 o 0 8 4 5.70 7.42 1.06 o -5 0 5 1.77 1.70 1.60 o -3 0 5 28.16 26.89 2.05 o -1 0 5 43.39 41.68 2.27 o 1 0 5 378.28 725.86 21.63 o 3 0 5 699.33 744.26 36.71 o 5 0 5 3.83 5.24 1.87 o -5 1 5 6.78 5.03 0.93 o -4 1 5 23.18 25.28 1.41 o -3 1 5 2.25 0.61 0.40 o -2 1 5 141.05 131.45 3.41 o -1 1 5 206.14 191.24 4.15 o 0 1 5 41.06 43.90 1.78 o 1 1 5 64.74 62.76 1.98 o 2 1 5 495.17 779.78 33.08 o 3 1 5 9.50 10.23 1.39 o 4 1 5 3.68 2.27 1.19 o 5 1 5 5.89 6.42 1.92 o -5 2 5 17.86 12.33 3.66 o -4 2 5 14.95 10.96 1.16 o -3 2 5 11.85 12.13 0.78 o -2 2 5 82.77 64.65 1.40 o -1 2 5 33.09 30.32 1.09 o 0 2 5 8.05 5.30 0.30 o 1 2 5 7.31 6.19 0.59 o 2 2 5 64.68 65.95 2.47 o 3 2 5 65.73 62.61 4.78 o 4 2 5 7.59 6.57 0.72 o 5 2 5 1.53 -0.24 2.21 o -5 3 5 16.30 16.78 1.96 o -4 3 5 0.01 1.08 0.78 o -3 3 5 1.11 1.71 0.55 o -2 3 5 2.65 2.07 0.40 o -1 3 5 45.09 41.93 1.08 o 0 3 5 126.30 125.70 2.39 o 1 3 5 700.44 655.55 11.09 o 2 3 5 121.32 104.37 3.98 o 3 3 5 63.09 52.12 2.85 o 4 3 5 10.54 9.42 0.72 o 5 3 5 8.42 8.73 3.97 o -5 4 5 7.76 9.34 0.85 o -4 4 5 16.75 16.04 1.05 o -3 4 5 11.44 12.01 1.00 o -2 4 5 23.07 24.79 0.64 o -1 4 5 54.56 53.66 1.05 o 0 4 5 25.25 18.35 0.48 o 1 4 5 73.94 79.52 1.45 o 2 4 5 0.20 -0.61 0.70 o 3 4 5 0.37 1.01 1.08 o 4 4 5 20.20 18.76 1.13 o 5 4 5 8.79 7.71 2.08 o -4 5 5 4.20 2.87 0.91 o -3 5 5 97.29 95.56 5.33 o -2 5 5 6.68 8.19 0.45 o -1 5 5 0.70 0.20 0.31 o 0 5 5 13.60 15.19 0.60 o 1 5 5 12.30 13.26 0.62 o 2 5 5 2.53 4.14 0.49 o 3 5 5 3.54 4.88 0.57 o 4 5 5 0.00 0.94 1.04 o -4 6 5 9.32 8.55 3.34 o -3 6 5 1.53 1.79 0.38 o -2 6 5 0.36 1.40 0.49 o -1 6 5 45.05 46.08 2.51 o 0 6 5 1.07 1.56 0.23 o 1 6 5 23.53 23.56 0.90 o 2 6 5 0.19 0.35 0.91 o 3 6 5 4.63 3.98 1.01 o -2 7 5 0.19 0.29 0.46 o -1 7 5 2.08 2.10 1.25 o 0 7 5 47.71 50.97 1.71 o 1 7 5 13.08 12.24 1.70 o 2 7 5 2.23 3.87 0.99 o -4 0 6 0.06 2.29 1.08 o -2 0 6 118.52 101.48 4.41 o 2 0 6 7.87 11.42 1.10 o 4 0 6 14.73 15.30 1.15 o -5 1 6 3.11 1.02 0.93 o -4 1 6 6.16 5.99 0.77 o -3 1 6 4.53 4.21 0.54 o -2 1 6 96.04 93.42 2.24 o -1 1 6 357.35 346.05 47.98 o 0 1 6 79.65 86.12 2.95 o 1 1 6 30.72 32.98 6.70 o 2 1 6 560.21 637.63 166.27 o 3 1 6 12.92 12.62 1.56 o 4 1 6 13.19 12.32 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