#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208213.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_2208213_Fobs loop_ _publ_author_name 'Ji, Xiujie' 'Li, Chunbao' 'Liu, Chao' _publ_section_title ; 4-Hydroxy-3-nitrophenyl benzenesulfonate ; _journal_coeditor_code WW6474 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o719 _journal_page_last o720 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.833 _cell_angle_beta 89.884 _cell_angle_gamma 87.135 _cell_length_a 6.1372 _cell_length_b 7.7339 _cell_length_c 13.1517 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file ww6474Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 41219D in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.04 _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, -z' 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 0 156.33 154.94 3.43 o 2 0 0 86.27 90.82 2.69 o 3 0 0 61.41 63.45 1.80 o 4 0 0 368.28 389.98 5.65 o 5 0 0 391.32 416.69 9.65 o 6 0 0 36.86 34.76 1.92 o 7 0 0 5.35 5.27 1.30 o -7 1 0 0.87 0.34 1.20 o -6 1 0 38.23 44.10 2.17 o -5 1 0 0.01 0.10 0.70 o -4 1 0 24.36 27.98 0.70 o -3 1 0 52.84 54.04 0.97 o -2 1 0 24.96 28.20 0.69 o -1 1 0 8156.26 6686.47 122.99 o 0 1 0 310.53 316.64 7.06 o 1 1 0 1214.06 1187.38 14.01 o 2 1 0 246.35 268.11 3.84 o 3 1 0 121.93 135.42 2.06 o 4 1 0 158.56 163.15 4.05 o 5 1 0 18.67 18.60 1.32 o 6 1 0 11.31 11.32 1.18 o -7 2 0 0.03 1.06 1.28 o -6 2 0 3.20 5.37 1.02 o -5 2 0 4.28 6.26 0.85 o -4 2 0 65.35 66.51 1.28 o -3 2 0 11.23 10.19 0.54 o -2 2 0 250.36 275.61 5.28 o -1 2 0 466.54 442.76 8.31 o 0 2 0 1.87 1.94 0.18 o 1 2 0 5.76 3.18 0.16 o 2 2 0 49.57 53.37 0.97 o 3 2 0 56.98 59.49 0.92 o 4 2 0 114.83 113.43 2.22 o 5 2 0 125.17 130.45 6.57 o 6 2 0 56.80 55.48 2.43 o 7 2 0 5.29 5.32 1.33 o -6 3 0 0.18 0.98 0.93 o -5 3 0 0.09 -0.14 0.68 o -4 3 0 150.08 160.03 2.63 o -3 3 0 369.91 394.14 7.58 o -2 3 0 1105.84 1127.75 20.94 o -1 3 0 0.85 0.26 0.27 o 0 3 0 312.13 286.10 4.24 o 1 3 0 141.70 142.55 1.84 o 2 3 0 822.53 933.32 14.84 o 3 3 0 53.22 50.45 0.86 o 4 3 0 33.75 32.29 1.61 o 5 3 0 17.44 16.42 1.38 o 6 3 0 0.01 -0.19 0.91 o 7 3 0 13.51 13.35 1.58 o -6 4 0 4.49 3.34 1.18 o -5 4 0 1.65 2.61 0.86 o -4 4 0 5.66 5.39 0.98 o -3 4 0 37.41 33.91 1.17 o -2 4 0 114.02 132.47 2.88 o -1 4 0 42.53 35.16 1.09 o 0 4 0 173.03 170.52 2.70 o 1 4 0 286.22 281.58 4.40 o 2 4 0 21.53 17.61 1.38 o 3 4 0 86.42 86.53 1.61 o 4 4 0 94.92 99.45 3.17 o 5 4 0 232.09 191.57 5.37 o 6 4 0 33.40 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20.90 21.13 1.03 o -1 9 0 8.23 7.54 1.09 o 0 9 0 2.21 2.05 1.01 o 1 9 0 34.28 31.10 2.16 o -1 -9 1 22.72 24.98 1.21 o 0 -9 1 2.81 2.01 1.03 o -3 -8 1 22.26 21.27 1.03 o -2 -8 1 101.59 102.19 2.20 o -1 -8 1 88.89 85.29 1.93 o 0 -8 1 29.04 32.48 1.64 o 1 -8 1 18.33 17.57 1.27 o 2 -8 1 28.36 31.16 1.69 o 3 -8 1 4.05 4.71 0.99 o -4 -7 1 0.09 -0.20 1.11 o -3 -7 1 68.52 62.44 1.57 o -2 -7 1 22.93 26.18 1.12 o -1 -7 1 29.69 32.17 1.64 o 0 -7 1 11.64 12.62 0.72 o 1 -7 1 5.66 5.09 0.77 o 2 -7 1 73.04 74.13 2.27 o 3 -7 1 28.35 31.18 1.20 o 4 -7 1 0.25 1.20 0.70 o -5 -6 1 23.22 24.74 1.83 o -4 -6 1 24.25 24.95 1.90 o -3 -6 1 9.47 8.59 1.09 o -2 -6 1 324.00 325.60 5.27 o -1 -6 1 30.15 30.20 1.30 o 0 -6 1 5.52 6.12 0.52 o 1 -6 1 3.95 4.13 0.69 o 2 -6 1 292.74 267.77 5.59 o 3 -6 1 79.42 82.33 3.85 o 4 -6 1 3.42 1.77 0.59 o 5 -6 1 1.74 1.11 1.04 o -6 -5 1 11.22 11.63 1.63 o -5 -5 1 5.73 3.60 1.08 o -4 -5 1 26.16 21.76 1.61 o -3 -5 1 88.51 82.50 1.67 o -2 -5 1 267.46 256.27 4.05 o -1 -5 1 21.90 19.92 0.71 o 0 -5 1 3.50 2.43 0.54 o 1 -5 1 741.33 726.95 13.83 o 2 -5 1 32.75 27.47 1.14 o 3 -5 1 3.36 3.42 0.64 o 4 -5 1 21.28 20.07 0.91 o 5 -5 1 22.99 21.70 1.68 o -6 -4 1 0.00 -0.08 1.10 o -5 -4 1 5.13 3.39 1.07 o -4 -4 1 14.66 18.67 1.42 o -3 -4 1 77.77 70.14 1.40 o -2 -4 1 203.67 205.03 3.24 o -1 -4 1 2.21 1.36 0.33 o 0 -4 1 627.15 644.70 9.36 o 1 -4 1 593.72 635.39 12.04 o 2 -4 1 121.00 107.42 2.41 o 3 -4 1 13.61 12.08 1.24 o 4 -4 1 6.06 5.66 0.53 o 5 -4 1 13.84 10.74 1.18 o 6 -4 1 0.05 0.00 1.10 o -6 -3 1 29.57 33.44 2.11 o -5 -3 1 22.34 23.79 1.60 o -4 -3 1 35.88 31.63 1.66 o -3 -3 1 635.49 647.69 9.75 o -2 -3 1 40.89 34.26 0.61 o -1 -3 1 23.74 23.12 0.81 o 0 -3 1 310.84 319.22 4.71 o 1 -3 1 130.03 110.10 2.34 o 2 -3 1 187.26 170.97 3.48 o 3 -3 1 116.98 115.85 2.89 o 4 -3 1 20.98 17.79 0.73 o 5 -3 1 15.96 15.59 1.25 o 6 -3 1 0.51 0.38 1.04 o -7 -2 1 2.16 2.25 1.14 o -6 -2 1 57.20 52.70 2.42 o -5 -2 1 39.72 43.60 3.12 o -4 -2 1 45.75 44.55 1.16 o -3 -2 1 467.77 551.33 6.70 o -2 -2 1 676.05 705.46 8.42 o -1 -2 1 97.51 94.93 1.96 o 0 -2 1 1.34 2.78 0.23 o 1 -2 1 781.73 758.89 14.10 o 2 -2 1 25.10 25.69 0.60 o 3 -2 1 621.82 679.73 9.69 o 4 -2 1 6.00 7.31 0.60 o 5 -2 1 30.33 34.88 1.71 o 6 -2 1 0.14 -0.25 0.87 o 7 -2 1 2.14 3.36 1.26 o -6 -1 1 81.96 80.99 2.76 o -5 -1 1 128.09 128.00 3.49 o -4 -1 1 26.99 34.97 0.93 o -3 -1 1 367.41 419.40 5.99 o -2 -1 1 100.07 100.59 1.67 o -1 -1 1 3754.57 3452.47 72.93 o 0 -1 1 374.82 364.78 5.20 o 1 -1 1 916.86 903.66 12.67 o 2 -1 1 2984.15 2794.90 39.00 o 3 -1 1 670.61 712.52 10.08 o 4 -1 1 8.87 7.51 0.75 o 5 -1 1 16.04 15.78 1.14 o 6 -1 1 222.80 237.33 6.20 o 7 -1 1 0.42 0.20 1.06 o -7 0 1 13.72 14.70 1.52 o -6 0 1 8.37 9.27 1.16 o -5 0 1 27.78 34.76 1.65 o -4 0 1 218.67 226.36 4.19 o -3 0 1 76.90 69.96 1.18 o -2 0 1 0.32 2.75 0.21 o -1 0 1 913.47 892.19 16.54 o 2 0 1 0.67 0.03 0.25 o 3 0 1 6.63 11.53 1.78 o 4 0 1 101.39 100.00 2.78 o 5 0 1 497.96 508.11 11.60 o 6 0 1 97.76 90.71 3.00 o 7 0 1 7.77 8.69 1.37 o -7 1 1 0.21 -0.13 1.04 o -6 1 1 44.26 42.99 2.00 o -5 1 1 35.08 37.64 1.64 o -4 1 1 195.28 198.68 3.06 o -3 1 1 19.22 18.19 0.60 o -2 1 1 35.04 44.38 1.00 o -1 1 1 0.23 -0.06 0.14 o 0 1 1 21.07 17.51 0.45 o 1 1 1 4750.99 4055.16 84.57 o 2 1 1 101.50 107.08 1.61 o 3 1 1 415.76 442.02 6.29 o 4 1 1 48.39 51.72 1.82 o 5 1 1 14.87 15.17 1.17 o 6 1 1 30.34 32.48 1.99 o 7 1 1 0.19 1.24 1.20 o -7 2 1 66.33 66.35 2.95 o -6 2 1 36.11 35.92 1.87 o -5 2 1 0.04 0.23 0.62 o -4 2 1 83.79 90.51 1.61 o -3 2 1 294.83 308.64 5.94 o -2 2 1 41.03 44.70 1.09 o -1 2 1 55.39 67.06 1.46 o 0 2 1 5021.32 4208.29 122.93 o 1 2 1 4984.99 4279.74 173.86 o 2 2 1 110.09 106.82 1.42 o 3 2 1 660.36 747.23 8.93 o 4 2 1 84.46 91.17 2.56 o 5 2 1 38.26 38.99 1.73 o 7 2 1 0.43 0.09 1.04 o -6 3 1 6.16 5.84 1.05 o -5 3 1 8.15 4.40 0.84 o -4 3 1 6.22 8.14 0.61 o -3 3 1 29.19 30.28 1.00 o -2 3 1 148.42 149.80 3.10 o -1 3 1 33.59 34.97 0.98 o 0 3 1 0.67 -0.06 0.24 o 1 3 1 1240.65 1226.47 14.50 o 2 3 1 666.64 791.90 10.76 o 3 3 1 111.28 129.53 1.78 o 4 3 1 0.16 0.30 0.44 o 5 3 1 95.45 97.62 3.22 o 6 3 1 48.63 42.66 2.22 o 7 3 1 9.20 7.27 1.49 o -6 4 1 0.63 0.56 1.01 o -5 4 1 1.77 1.27 0.78 o -4 4 1 17.77 18.85 1.00 o -3 4 1 353.39 344.59 6.79 o -2 4 1 99.26 92.75 2.18 o -1 4 1 8.26 8.71 0.58 o 0 4 1 0.57 0.85 0.20 o 1 4 1 3.22 4.60 0.27 o 2 4 1 652.71 704.07 12.80 o 3 4 1 46.32 46.65 1.06 o 4 4 1 54.10 64.31 2.47 o 5 4 1 191.47 189.07 5.33 o 6 4 1 81.15 87.38 3.31 o -5 5 1 0.22 0.33 0.91 o -4 5 1 4.86 5.17 0.74 o -3 5 1 101.16 98.29 2.43 o -2 5 1 27.69 30.53 1.24 o -1 5 1 28.67 30.42 1.20 o 0 5 1 67.89 70.35 2.35 o 1 5 1 13.44 15.57 0.53 o 2 5 1 0.81 0.40 0.56 o 3 5 1 149.79 153.55 2.62 o 4 5 1 91.66 93.70 3.23 o 5 5 1 9.56 11.76 1.34 o 6 5 1 15.17 11.62 1.62 o -5 6 1 0.63 -0.30 1.04 o -4 6 1 2.25 3.13 0.80 o -3 6 1 22.76 19.37 1.24 o -2 6 1 106.99 100.86 2.61 o -1 6 1 261.75 272.48 5.68 o 0 6 1 17.81 17.92 0.75 o 1 6 1 99.61 104.08 2.62 o 2 6 1 0.24 -0.13 0.41 o 3 6 1 13.64 12.81 0.71 o 4 6 1 81.06 87.52 3.23 o 5 6 1 63.13 61.27 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25.10 26.95 1.81 o -3 -6 2 213.45 214.09 3.59 o -2 -6 2 992.88 976.44 14.20 o -1 -6 2 40.66 39.14 1.36 o 0 -6 2 94.23 94.08 1.83 o 1 -6 2 25.21 30.29 1.26 o 2 -6 2 36.30 33.54 1.05 o 3 -6 2 322.74 314.88 4.93 o 4 -6 2 0.09 -0.14 0.57 o 5 -6 2 5.25 4.54 1.22 o -6 -5 2 0.34 -0.33 1.12 o -5 -5 2 1.53 2.09 1.11 o -4 -5 2 25.66 28.77 1.83 o -3 -5 2 9.28 7.54 0.53 o -2 -5 2 9.04 9.97 0.56 o -1 -5 2 25.15 24.01 0.97 o 0 -5 2 47.45 49.43 1.13 o 1 -5 2 0.47 0.64 0.63 o 2 -5 2 37.49 37.16 0.96 o 3 -5 2 51.43 47.11 1.19 o 4 -5 2 12.64 10.59 0.67 o 5 -5 2 10.12 9.68 1.27 o -6 -4 2 2.69 1.46 1.07 o -5 -4 2 90.03 78.66 2.89 o -4 -4 2 83.42 90.87 1.75 o -3 -4 2 5.06 7.80 0.48 o -2 -4 2 117.90 130.37 2.21 o -1 -4 2 51.79 43.74 0.99 o 0 -4 2 17.10 19.76 1.25 o 1 -4 2 9.15 10.01 0.49 o 2 -4 2 76.54 72.36 1.36 o 3 -4 2 107.76 99.71 1.80 o 4 -4 2 35.08 36.63 1.02 o 5 -4 2 0.71 -0.06 0.90 o 6 -4 2 0.50 0.58 1.08 o -6 -3 2 22.44 15.74 1.54 o -5 -3 2 19.49 17.25 1.41 o -4 -3 2 3.12 3.21 0.47 o -3 -3 2 503.99 515.78 7.58 o -2 -3 2 38.78 66.07 1.24 o -1 -3 2 3.23 1.34 0.34 o 0 -3 2 113.20 143.35 1.85 o 1 -3 2 121.89 128.98 2.03 o 2 -3 2 32.82 39.03 0.86 o 3 -3 2 6.49 10.69 0.53 o 4 -3 2 53.52 57.00 2.07 o 5 -3 2 28.09 27.59 1.65 o 6 -3 2 5.43 1.90 1.07 o -7 -2 2 2.27 3.50 1.31 o -6 -2 2 29.32 24.55 1.82 o -5 -2 2 26.57 25.01 1.54 o -4 -2 2 153.44 167.58 2.25 o -3 -2 2 1301.54 1443.61 17.10 o -2 -2 2 1.69 1.46 0.16 o -1 -2 2 1054.87 1007.44 38.07 o 0 -2 2 0.63 0.86 0.68 o 1 -2 2 723.57 727.82 10.26 o 2 -2 2 1118.14 1233.13 17.29 o 3 -2 2 519.83 512.37 7.38 o 4 -2 2 7.83 6.60 0.79 o 5 -2 2 0.02 0.42 0.74 o 6 -2 2 3.52 2.54 1.10 o -5 -1 2 275.40 285.23 6.76 o -4 -1 2 394.78 426.99 7.21 o -3 -1 2 406.33 433.93 6.22 o -2 -1 2 282.12 253.94 3.76 o -1 -1 2 253.62 244.00 2.96 o 0 -1 2 368.25 387.60 4.68 o 1 -1 2 377.63 410.01 5.81 o 2 -1 2 441.18 411.33 6.97 o 3 -1 2 12.42 6.58 0.46 o 4 -1 2 38.33 40.75 1.66 o 5 -1 2 9.14 6.70 0.91 o 6 -1 2 100.07 95.00 3.20 o 7 -1 2 5.59 7.00 1.42 o -7 0 2 0.83 0.60 1.14 o -6 0 2 43.13 38.65 1.91 o -5 0 2 429.93 428.04 9.81 o -4 0 2 121.86 118.13 1.95 o -3 0 2 5.18 5.74 0.37 o -2 0 2 136.74 128.52 2.57 o -1 0 2 2.83 2.23 0.14 o 0 0 2 1633.58 1560.28 44.50 o 1 0 2 665.62 683.25 14.74 o 2 0 2 115.44 121.53 2.99 o 3 0 2 7.03 8.54 0.68 o 4 0 2 100.36 112.92 3.12 o 5 0 2 43.87 39.77 1.85 o 6 0 2 1.55 1.46 0.95 o 7 0 2 0.47 -0.45 1.21 o -7 1 2 5.45 4.28 1.25 o -6 1 2 236.18 242.03 6.18 o -5 1 2 131.79 127.41 3.52 o -4 1 2 9.61 8.26 0.50 o -3 1 2 41.67 41.72 1.04 o -2 1 2 64.03 70.60 1.51 o -1 1 2 11244.16 9030.47 169.98 o 0 1 2 30.16 30.87 0.70 o 1 1 2 736.76 787.81 11.32 o 2 1 2 107.46 96.43 2.43 o 3 1 2 321.68 348.11 7.88 o 4 1 2 118.49 128.82 3.43 o 5 1 2 65.82 68.28 2.44 o 6 1 2 39.70 44.29 2.21 o 7 1 2 0.27 1.19 1.21 o -6 2 2 31.15 29.81 1.77 o -5 2 2 5.35 6.07 0.82 o -4 2 2 0.03 -0.26 0.36 o -3 2 2 183.05 178.96 3.60 o -2 2 2 298.49 285.57 5.50 o -1 2 2 3287.80 3120.43 69.24 o 0 2 2 7679.61 6104.01 199.89 o 1 2 2 1058.19 1128.01 16.50 o 2 2 2 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