#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222058.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_2222058_Fobs loop_ _publ_author_name 'Bi, Sheng' 'Wu, Yong-Zhong' 'Zhou, Yi-Xin' 'Tang, Jian-Guo' 'Guo, Cheng' _publ_section_title ; 2-Methyl-4-nitrophenol ; _journal_coeditor_code HK2688 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1378 _journal_volume 65 _journal_year 2009 _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 100.710 _cell_angle_gamma 90.000 _cell_length_a 5.6210 _cell_length_b 8.7420 _cell_length_c 14.3000 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8329 _[local]_cod_data_source_file hk2688Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.48 _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 45.14 41.87 1.63 o 4 0 0 8.34 8.78 1.63 o 6 0 0 1.71 2.65 1.84 o 1 1 0 153.97 157.26 2.25 o 2 1 0 504.06 451.89 5.13 o 3 1 0 433.42 449.41 6.55 o 4 1 0 104.77 109.08 4.09 o 5 1 0 15.33 12.04 2.25 o 6 1 0 5.47 7.14 2.25 o 0 2 0 705.67 716.31 4.96 o 1 2 0 1588.10 1477.21 33.84 o 2 2 0 137.15 135.32 3.07 o 3 2 0 66.59 60.45 2.66 o 4 2 0 12.15 8.57 1.84 o 5 2 0 98.95 106.81 4.90 o 6 2 0 20.27 18.17 3.47 o 1 3 0 175.82 206.38 3.68 o 2 3 0 312.77 342.45 5.32 o 3 3 0 6.43 6.33 1.63 o 4 3 0 35.87 33.69 2.86 o 5 3 0 0.11 1.22 1.84 o 6 3 0 21.45 27.36 3.67 o 0 4 0 411.80 473.40 5.94 o 1 4 0 1006.87 1148.84 9.47 o 2 4 0 715.63 768.20 8.62 o 3 4 0 46.95 49.21 2.86 o 4 4 0 5.08 5.31 1.84 o 5 4 0 2.29 2.25 2.04 o 6 4 0 0.44 -0.82 2.65 o 1 5 0 12.75 12.66 1.43 o 2 5 0 47.86 47.37 2.86 o 3 5 0 2.46 -0.41 1.43 o 4 5 0 230.90 251.78 7.15 o 5 5 0 102.19 107.01 5.72 o 0 6 0 27.87 23.48 2.04 o 1 6 0 80.58 82.10 3.47 o 2 6 0 11.67 11.84 1.84 o 3 6 0 14.59 17.15 2.25 o 4 6 0 52.98 53.09 4.08 o 5 6 0 7.85 12.66 2.04 o 1 7 0 241.84 261.64 6.75 o 2 7 0 0.15 -1.02 1.84 o 3 7 0 4.56 6.94 2.04 o 4 7 0 5.58 10.00 2.45 o 0 8 0 0.09 -0.41 1.43 o 1 8 0 0.65 1.84 1.63 o 2 8 0 50.18 44.92 3.47 o 3 8 0 5.30 2.25 2.45 o 4 8 0 0.24 -2.45 2.45 o 1 9 0 7.74 9.59 2.65 o 2 9 0 11.34 9.39 2.65 o 3 9 0 0.40 -2.65 2.65 o 0 10 0 3.07 1.43 2.45 o 1 10 0 9.75 6.53 2.86 o 2 10 0 7.96 9.80 2.86 o -5 0 1 10.45 13.88 2.04 o -3 0 1 15.93 16.33 1.63 o -1 0 1 9005.30 7910.96 66.39 o 1 0 1 56.89 49.66 1.43 o 3 0 1 420.78 459.38 6.76 o 5 0 1 23.59 27.36 2.86 o -6 1 1 10.98 13.88 2.45 o -5 1 1 1.38 1.63 1.84 o -4 1 1 38.15 49.00 2.86 o -3 1 1 288.37 315.09 5.32 o -2 1 1 38.73 30.02 1.63 o -1 1 1 685.80 671.94 4.76 o 0 1 1 561.75 543.10 5.30 o 1 1 1 216.77 208.63 2.66 o 2 1 1 396.12 364.93 4.72 o 3 1 1 233.60 257.06 5.11 o 4 1 1 6.08 4.70 1.63 o 5 1 1 11.83 12.25 2.25 o 6 1 1 7.49 8.37 2.45 o -6 2 1 30.71 34.09 3.47 o -5 2 1 200.42 210.06 6.74 o -4 2 1 0.52 1.02 1.43 o -3 2 1 138.22 135.89 3.88 o -2 2 1 208.10 233.82 4.09 o -1 2 1 384.32 402.59 4.31 o 0 2 1 683.60 718.75 39.37 o 1 2 1 192.22 197.52 3.07 o 2 2 1 1.95 1.43 0.82 o 3 2 1 60.18 66.98 2.86 o 4 2 1 4.16 5.51 1.63 o 5 2 1 1.87 8.57 1.84 o 6 2 1 27.46 32.87 3.47 o -6 3 1 3.46 1.22 2.65 o -5 3 1 17.72 24.91 2.65 o -4 3 1 18.95 14.70 2.04 o -3 3 1 282.20 285.12 5.73 o -2 3 1 1071.13 1236.81 9.89 o -1 3 1 3.64 2.65 0.82 o 0 3 1 404.72 377.00 6.67 o 1 3 1 1077.52 1068.53 8.26 o 2 3 1 3.01 1.43 1.02 o 3 3 1 172.10 189.25 4.70 o 4 3 1 12.98 12.86 1.84 o 5 3 1 21.53 25.72 2.86 o 6 3 1 7.56 4.08 2.86 o -6 4 1 0.76 0.20 2.25 o -5 4 1 2.57 2.65 2.25 o -4 4 1 25.95 22.25 2.65 o -3 4 1 22.02 25.11 2.25 o -2 4 1 88.89 85.79 3.27 o -1 4 1 522.69 646.62 7.38 o 0 4 1 5.18 4.29 0.78 o 1 4 1 868.13 936.66 8.84 o 2 4 1 0.01 0.61 1.02 o 3 4 1 87.76 89.25 3.88 o 4 4 1 2.16 3.67 1.84 o 5 4 1 0.42 2.25 2.04 o 6 4 1 12.69 14.29 3.27 o -5 5 1 94.33 92.51 5.11 o -4 5 1 107.42 115.40 5.11 o -3 5 1 22.81 0.20 1.43 o -2 5 1 162.55 154.28 4.50 o -1 5 1 2.33 0.20 1.02 o 0 5 1 123.85 123.21 2.60 o 1 5 1 212.62 236.95 5.11 o 2 5 1 68.85 82.51 3.47 o 3 5 1 40.51 43.90 3.27 o 4 5 1 95.99 98.23 4.90 o 5 5 1 12.82 12.86 3.06 o -5 6 1 6.52 4.49 2.45 o -4 6 1 74.81 68.61 4.29 o -3 6 1 18.79 19.80 2.45 o -2 6 1 5.40 4.49 1.63 o -1 6 1 2.02 0.20 1.43 o 0 6 1 41.19 46.59 1.95 o 1 6 1 3.65 3.06 1.43 o 2 6 1 6.57 7.35 1.63 o 3 6 1 11.92 11.02 2.25 o 4 6 1 36.65 36.55 3.47 o 5 6 1 0.57 -0.61 2.45 o -4 7 1 8.63 10.82 2.45 o -3 7 1 2.78 0.20 2.04 o -2 7 1 25.40 28.79 2.86 o -1 7 1 1240.18 1346.58 14.18 o 0 7 1 310.76 274.12 5.52 o 1 7 1 29.93 24.70 2.65 o 2 7 1 69.46 80.05 4.08 o 3 7 1 37.63 29.20 3.27 o 4 7 1 12.11 17.76 2.65 o -4 8 1 0.53 0.82 2.25 o -3 8 1 2.80 4.70 2.04 o -2 8 1 12.20 15.92 2.65 o -1 8 1 140.00 127.87 5.31 o 0 8 1 2.57 2.96 1.44 o 1 8 1 49.22 47.17 3.47 o 2 8 1 0.00 -0.41 2.25 o 3 8 1 88.21 89.65 5.31 o 4 8 1 1.87 1.84 2.04 o -3 9 1 4.83 7.55 2.04 o -2 9 1 9.13 8.57 2.45 o -1 9 1 31.00 26.54 3.27 o 0 9 1 16.97 17.24 2.09 o 1 9 1 22.15 23.27 3.06 o 2 9 1 1.91 5.72 2.25 o 3 9 1 9.19 2.65 2.86 o -2 10 1 6.19 -2.65 2.65 o -1 10 1 4.93 4.29 2.45 o 0 10 1 11.26 13.25 1.94 o 1 10 1 10.61 14.09 3.06 o -6 0 2 28.42 32.05 3.47 o -4 0 2 83.42 88.44 3.47 o -2 0 2 2187.95 2176.97 11.10 o 0 0 2 82.63 81.55 1.01 o 2 0 2 1384.35 1401.47 9.53 o 4 0 2 29.36 28.79 2.65 o 6 0 2 0.05 0.82 1.84 o -6 1 2 0.72 0.41 2.04 o -5 1 2 19.10 21.64 2.45 o -4 1 2 48.71 50.84 2.86 o -3 1 2 28.14 28.38 1.84 o -2 1 2 542.52 539.99 5.75 o -1 1 2 778.66 734.70 5.18 o 0 1 2 385.34 321.74 6.90 o 1 1 2 272.24 267.33 3.28 o 2 1 2 110.67 117.30 2.86 o 3 1 2 26.75 21.64 1.84 o 4 1 2 70.13 81.48 3.68 o 5 1 2 6.47 5.72 2.25 o 6 1 2 0.28 0.61 2.04 o -6 2 2 89.43 91.49 5.31 o -5 2 2 80.60 75.97 4.29 o -4 2 2 57.54 49.42 3.06 o -3 2 2 64.87 77.61 2.86 o -2 2 2 353.77 358.31 4.92 o -1 2 2 73.55 82.76 2.04 o 0 2 2 150.91 147.52 3.58 o 1 2 2 147.68 129.46 2.66 o 2 2 2 92.18 82.34 2.66 o 4 2 2 15.06 20.21 2.25 o 5 2 2 3.25 6.33 2.04 o 6 2 2 58.18 69.83 4.90 o -6 3 2 33.84 39.40 3.88 o -5 3 2 11.99 15.72 2.04 o -4 3 2 57.26 57.99 3.27 o -3 3 2 37.48 39.20 2.45 o -2 3 2 437.65 505.53 6.56 o -1 3 2 37.56 29.00 1.63 o 0 3 2 1684.96 1704.73 74.41 o 1 3 2 279.52 249.35 4.09 o 2 3 2 37.38 39.61 2.04 o 3 3 2 231.31 258.21 5.72 o 4 3 2 52.30 54.31 3.47 o 5 3 2 0.83 0.00 1.84 o 6 3 2 5.85 6.74 3.06 o -6 4 2 0.38 -2.65 2.65 o -5 4 2 61.83 59.42 4.08 o -4 4 2 0.02 3.88 1.63 o -3 4 2 24.69 31.44 2.25 o -2 4 2 238.01 271.57 5.32 o -1 4 2 1.51 0.61 1.02 o 0 4 2 571.17 671.84 46.89 o 1 4 2 1.21 1.22 1.02 o 2 4 2 222.21 223.27 5.11 o 3 4 2 16.27 11.23 1.84 o 4 4 2 1.14 0.20 1.63 o 5 4 2 20.38 17.97 3.06 o -5 5 2 44.73 47.57 3.88 o -4 5 2 54.95 53.29 3.68 o -3 5 2 153.06 171.42 5.31 o -1 5 2 58.24 83.93 3.06 o 0 5 2 322.04 354.35 16.88 o 1 5 2 61.16 58.61 2.86 o 2 5 2 0.01 -0.61 1.22 o 3 5 2 27.54 28.17 2.65 o 4 5 2 0.28 0.61 2.04 o 5 5 2 38.03 39.81 4.08 o -5 6 2 14.69 8.78 2.86 o -4 6 2 6.92 1.22 2.04 o -3 6 2 81.79 80.46 4.08 o -2 6 2 1.67 0.20 1.43 o -1 6 2 1.74 3.27 1.43 o 0 6 2 2.68 3.67 0.87 o 1 6 2 14.58 15.72 2.04 o 2 6 2 1.36 1.43 1.63 o 3 6 2 1.47 1.02 1.84 o 4 6 2 6.51 2.45 2.45 o 5 6 2 30.22 29.19 4.08 o -5 7 2 5.94 6.53 2.65 o -4 7 2 0.23 1.84 1.84 o -3 7 2 21.51 1.02 2.04 o -2 7 2 146.05 141.16 5.31 o -1 7 2 114.34 117.45 4.70 o 0 7 2 31.46 24.55 1.94 o 1 7 2 267.02 252.87 6.75 o 2 7 2 711.42 761.69 11.47 o 3 7 2 8.90 6.74 2.04 o 4 7 2 0.78 2.25 2.04 o -4 8 2 11.53 8.37 2.65 o -3 8 2 6.76 12.04 2.45 o -1 8 2 0.64 3.27 1.84 o 0 8 2 49.57 49.93 2.60 o 1 8 2 3.69 2.25 2.04 o 2 8 2 95.38 105.99 5.11 o 3 8 2 7.49 -2.25 2.25 o 4 8 2 0.65 -1.63 2.25 o -3 9 2 7.16 7.76 2.65 o -2 9 2 15.89 13.27 2.45 o -1 9 2 9.34 13.06 2.65 o 0 9 2 22.61 21.26 2.02 o 1 9 2 13.07 14.70 2.86 o 2 9 2 18.09 9.19 3.06 o 3 9 2 3.54 4.70 2.45 o -2 10 2 0.65 4.08 2.45 o -1 10 2 0.22 0.00 2.25 o 0 10 2 8.35 10.37 1.94 o 1 10 2 6.86 7.35 2.65 o -5 0 3 10.45 11.64 2.25 o -3 0 3 9.53 7.15 1.43 o -1 0 3 3.59 4.08 0.61 o 1 0 3 39394.34 44243.11 225.94 o 3 0 3 9.68 10.21 1.63 o 5 0 3 0.71 -1.63 1.63 o -6 1 3 0.83 -0.82 2.04 o -5 1 3 5.38 3.88 2.04 o -4 1 3 29.01 26.75 2.25 o -3 1 3 614.32 664.60 7.79 o -2 1 3 1127.46 1092.42 8.26 o -1 1 3 938.63 877.32 6.01 o 0 1 3 247.99 231.52 7.07 o 1 1 3 12.12 14.29 1.22 o 2 1 3 1.44 2.86 0.82 o 4 1 3 101.65 114.17 4.49 o 5 1 3 6.09 7.76 2.04 o 6 1 3 5.57 10.00 2.25 o -6 2 3 39.55 39.20 3.88 o -5 2 3 44.49 41.65 3.47 o -4 2 3 307.18 284.67 6.54 o -3 2 3 0.53 1.43 1.02 o -2 2 3 42.74 61.47 2.25 o -1 2 3 300.36 324.99 4.10 o 0 2 3 1455.04 1346.05 29.36 o 1 2 3 417.84 397.09 4.92 o 2 2 3 290.52 289.37 5.12 o 3 2 3 23.19 24.09 2.04 o 4 2 3 26.35 20.82 2.45 o 5 2 3 13.51 15.92 2.25 o 6 2 3 20.89 23.89 3.67 o -6 3 3 4.70 1.63 2.86 o -5 3 3 78.91 68.82 4.49 o -4 3 3 1.10 1.22 1.63 o -3 3 3 148.64 148.56 4.29 o -2 3 3 1.19 1.02 1.02 o -1 3 3 260.71 328.30 4.71 o 0 3 3 21.79 28.36 1.94 o 1 3 3 0.88 0.61 1.02 o 2 3 3 104.59 128.50 3.68 o 3 3 3 113.39 129.51 4.29 o 4 3 3 10.93 12.25 1.84 o 5 3 3 7.25 11.43 2.45 o 6 3 3 0.02 -0.41 2.45 o -6 4 3 4.33 8.37 2.45 o -5 4 3 5.86 11.23 2.25 o -4 4 3 5.96 9.59 1.63 o -3 4 3 9.62 11.23 1.63 o -2 4 3 118.54 125.65 3.68 o -1 4 3 1196.48 1340.99 10.72 o 0 4 3 960.36 1100.99 67.51 o 1 4 3 187.05 218.75 4.50 o 2 4 3 337.59 334.12 6.34 o 3 4 3 162.65 175.31 5.31 o 4 4 3 4.91 5.92 1.84 o 5 4 3 3.04 -0.41 2.45 o -5 5 3 24.28 31.64 3.47 o -4 5 3 295.40 289.07 7.56 o -3 5 3 501.81 520.18 9.01 o -2 5 3 27.95 0.00 1.23 o -1 5 3 72.98 69.64 2.86 o 0 5 3 0.64 -0.20 1.22 o 1 5 3 6.27 6.12 1.43 o 2 5 3 17.85 17.15 2.04 o 3 5 3 2.12 1.63 1.84 o 4 5 3 1.57 2.86 1.63 o 5 5 3 52.72 52.47 4.49 o -5 6 3 3.87 4.49 2.45 o -4 6 3 14.28 15.11 2.45 o -3 6 3 94.85 84.55 4.29 o -2 6 3 35.03 35.93 2.86 o -1 6 3 22.34 24.70 2.04 o 0 6 3 48.32 55.38 5.92 o 1 6 3 17.67 17.35 2.04 o 2 6 3 46.66 48.19 3.27 o 3 6 3 0.36 1.84 1.63 o 4 6 3 4.96 9.80 2.45 o 5 6 3 14.21 15.51 3.06 o -5 7 3 2.23 3.67 2.45 o -4 7 3 22.05 20.21 2.86 o -3 7 3 21.89 25.52 3.06 o -2 7 3 11.88 13.07 2.25 o -1 7 3 1.50 7.14 2.04 o 0 7 3 240.01 245.67 4.63 o 1 7 3 40.77 42.47 3.47 o 2 7 3 119.56 131.74 5.31 o 3 7 3 1.25 4.08 1.84 o 4 7 3 1.23 0.82 2.25 o -4 8 3 0.56 -2.45 2.45 o -3 8 3 0.35 1.63 2.04 o -2 8 3 7.78 3.67 2.25 o -1 8 3 63.48 55.34 3.68 o 0 8 3 0.58 0.77 1.22 o 1 8 3 0.22 1.43 1.84 o 2 8 3 0.02 -0.41 2.04 o 3 8 3 26.48 -1.02 2.04 o -3 9 3 14.43 21.03 3.27 o -2 9 3 0.05 1.02 2.04 o -1 9 3 14.07 18.17 2.86 o 0 9 3 2.27 3.00 1.51 o 1 9 3 0.86 -2.04 2.04 o 2 9 3 6.23 -2.25 2.25 o -1 10 3 14.25 15.72 3.27 o 0 10 3 14.37 12.27 2.25 o 1 10 3 1.05 0.82 2.25 o -6 0 4 0.60 0.20 2.25 o -4 0 4 159.49 156.52 4.70 o -2 0 4 10.45 11.84 1.22 o 0 0 4 10795.24 9966.59 65.09 o 2 0 4 46.31 48.60 2.04 o 4 0 4 44.70 49.00 3.27 o 6 0 4 2.98 5.10 2.25 o -6 1 4 1.11 -1.22 2.04 o -5 1 4 10.39 7.14 2.04 o -4 1 4 0.20 0.20 1.43 o -3 1 4 133.23 146.10 3.88 o -2 1 4 577.32 534.25 6.16 o -1 1 4 6.95 5.10 0.82 o 0 1 4 694.63 623.95 12.78 o 1 1 4 401.73 381.83 4.92 o 2 1 4 49.32 49.83 2.25 o 3 1 4 77.30 71.07 3.06 o 4 1 4 36.58 41.04 3.06 o 5 1 4 0.13 3.27 1.84 o 6 1 4 3.86 7.14 2.45 o -6 2 4 69.05 61.67 4.49 o -5 2 4 130.14 142.58 5.52 o -4 2 4 425.67 415.63 7.78 o -3 2 4 12.65 16.13 1.63 o -2 2 4 211.87 198.19 3.89 o -1 2 4 83.50 102.57 2.45 o 0 2 4 381.12 368.11 6.56 o 1 2 4 421.35 407.75 5.33 o 2 2 4 74.95 72.71 2.66 o 3 2 4 9.72 9.80 1.63 o 4 2 4 5.12 4.90 1.84 o 5 2 4 0.08 -0.20 2.25 o 6 2 4 0.38 0.82 2.45 o -6 3 4 0.47 1.63 2.25 o -5 3 4 18.95 19.80 2.86 o -4 3 4 48.17 50.84 3.06 o -3 3 4 43.77 36.35 2.45 o -2 3 4 654.64 678.66 7.80 o -1 3 4 1533.36 1736.45 11.39 o 0 3 4 0.77 0.86 0.64 o 1 3 4 47.65 44.31 2.04 o 2 3 4 136.14 139.36 4.09 o 3 3 4 0.85 0.41 1.43 o 4 3 4 25.47 29.19 2.65 o 5 3 4 3.54 2.65 2.04 o -6 4 4 1.00 2.45 2.45 o -5 4 4 8.55 8.57 2.04 o -4 4 4 5.31 6.94 2.04 o -3 4 4 17.30 18.99 2.04 o -2 4 4 79.19 87.62 3.27 o -1 4 4 204.95 233.70 4.70 o 0 4 4 338.87 376.57 4.20 o 1 4 4 36.08 44.72 2.45 o 2 4 4 367.71 337.02 6.75 o 3 4 4 5.80 4.29 1.63 o 4 4 4 20.86 17.15 2.65 o 5 4 4 0.02 0.82 2.04 o -5 5 4 3.87 8.17 2.25 o -4 5 4 324.58 315.48 8.18 o -3 5 4 152.26 148.73 5.11 o -1 5 4 243.60 263.36 5.52 o 0 5 4 1.39 2.96 0.87 o 1 5 4 55.64 50.64 2.65 o 2 5 4 59.34 61.26 3.27 o 3 5 4 27.73 24.09 2.86 o 4 5 4 14.84 16.13 2.86 o 5 5 4 33.72 34.71 3.88 o -5 6 4 0.68 -2.45 2.45 o -4 6 4 20.78 13.88 2.65 o -3 6 4 105.69 84.96 4.29 o -2 6 4 24.79 24.91 2.25 o -1 6 4 1.29 2.04 1.43 o 0 6 4 1.21 -0.56 1.08 o 1 6 4 32.27 32.26 2.65 o 2 6 4 0.47 0.82 1.43 o 3 6 4 6.89 9.19 2.25 o 4 6 4 9.90 12.86 2.45 o -4 7 4 27.06 33.28 3.67 o -3 7 4 23.23 22.66 2.86 o -2 7 4 1.59 0.20 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