#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234220.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_2234220_Fobs loop_ _publ_author_name 'Al-Najjar, Belal O.' 'Tengku Muhammad, Tengku Sifzizul' 'Wahab, Habibah A.' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' _publ_section_title ; 4-(4-Fluorobenzenesulfonamido)phenyl 4-fluorobenzenesulfonate ; _journal_coeditor_code HB6664 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1094 _journal_volume 68 _journal_year 2012 _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 102.363 _cell_angle_gamma 90.000 _cell_length_a 8.9683 _cell_length_b 11.0323 _cell_length_c 9.3314 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.6590 _[local]_cod_data_source_file hb6664Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b21_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.05 _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 0 468.06 488.55 5.79 o 2 0 0 5.85 5.45 0.42 o 3 0 0 1330.09 1119.55 9.59 o 4 0 0 2743.59 2833.78 41.54 o 5 0 0 230.71 221.35 2.68 o 6 0 0 29.96 15.19 0.69 o 7 0 0 3.67 1.77 0.35 o 8 0 0 492.54 483.72 5.45 o 9 0 0 206.01 211.47 3.19 o 10 0 0 385.29 406.37 5.14 o 11 0 0 18.25 17.44 1.52 o 12 0 0 64.75 55.50 2.41 o 13 0 0 18.17 28.62 3.61 o 1 1 0 76.86 81.27 0.74 o 2 1 0 6719.73 6641.61 50.58 o 3 1 0 26.28 30.74 0.47 o 4 1 0 328.85 388.17 3.35 o 5 1 0 269.05 275.16 2.35 o 6 1 0 290.21 328.88 2.66 o 7 1 0 157.41 154.40 1.67 o 8 1 0 6.30 7.51 0.50 o 9 1 0 38.09 39.94 0.92 o 10 1 0 16.24 17.37 0.85 o 11 1 0 0.42 0.48 0.52 o 12 1 0 62.26 60.15 1.94 o 13 1 0 0.86 0.49 0.86 o 0 2 0 2955.47 2912.25 36.75 o 1 2 0 6818.08 6626.95 42.34 o 2 2 0 872.07 947.31 9.75 o 3 2 0 9.25 5.85 0.37 o 4 2 0 22.29 26.46 0.74 o 5 2 0 948.35 962.07 6.18 o 6 2 0 202.61 194.91 1.80 o 7 2 0 105.82 116.61 1.37 o 8 2 0 71.22 69.05 1.28 o 9 2 0 13.71 14.12 0.72 o 10 2 0 24.37 24.59 0.95 o 11 2 0 16.54 17.16 0.88 o 12 2 0 1.78 1.96 0.51 o 13 2 0 30.07 31.21 4.91 o 1 3 0 6235.07 6054.22 39.74 o 2 3 0 7719.20 7516.66 73.32 o 3 3 0 143.38 186.86 1.84 o 4 3 0 59.14 36.84 0.82 o 5 3 0 0.59 5.18 0.36 o 6 3 0 1162.88 1187.15 8.33 o 7 3 0 926.96 922.42 6.90 o 8 3 0 3.73 3.62 0.43 o 9 3 0 183.90 176.34 2.30 o 10 3 0 1.18 0.75 0.36 o 11 3 0 32.90 33.34 1.09 o 12 3 0 46.97 47.76 1.59 o 13 3 0 0.59 0.14 0.57 o 0 4 0 4684.98 4767.61 86.85 o 1 4 0 48.46 63.61 0.85 o 2 4 0 236.44 241.50 2.04 o 3 4 0 2223.90 2242.20 15.67 o 4 4 0 1.96 3.83 0.41 o 5 4 0 34.01 35.33 0.73 o 6 4 0 13.09 13.30 0.61 o 7 4 0 267.48 274.43 2.96 o 8 4 0 11.91 14.60 0.71 o 9 4 0 20.35 22.25 0.88 o 10 4 0 12.68 13.93 0.79 o 11 4 0 0.21 0.54 0.40 o 12 4 0 0.01 0.32 0.48 o 1 5 0 16.56 9.12 0.42 o 2 5 0 3149.45 3474.61 21.32 o 3 5 0 33.39 48.06 0.86 o 4 5 0 384.12 382.62 3.46 o 5 5 0 21.61 33.67 0.96 o 6 5 0 1924.15 1889.96 12.72 o 7 5 0 439.18 446.79 3.80 o 8 5 0 189.53 193.49 2.63 o 9 5 0 15.11 15.16 0.78 o 10 5 0 50.68 50.49 1.41 o 11 5 0 12.99 14.80 1.03 o 12 5 0 3.06 2.52 0.65 o 0 6 0 5121.75 5327.55 96.75 o 1 6 0 411.78 427.73 3.34 o 2 6 0 26.89 37.88 0.88 o 3 6 0 824.04 783.31 5.74 o 4 6 0 91.76 107.98 1.62 o 5 6 0 469.19 455.15 4.18 o 6 6 0 35.98 38.75 1.01 o 7 6 0 96.39 91.48 1.45 o 8 6 0 532.94 517.28 6.08 o 9 6 0 111.58 112.68 2.18 o 10 6 0 94.97 93.70 2.08 o 11 6 0 19.85 19.50 1.19 o 12 6 0 9.44 7.01 0.88 o 1 7 0 129.70 120.37 1.77 o 2 7 0 702.17 752.73 6.93 o 3 7 0 0.05 0.33 0.18 o 4 7 0 297.65 289.39 2.96 o 5 7 0 92.50 101.12 1.70 o 6 7 0 45.49 49.68 1.16 o 7 7 0 10.74 11.41 1.00 o 8 7 0 172.33 170.92 2.48 o 9 7 0 27.60 25.72 1.12 o 10 7 0 11.75 12.37 0.87 o 11 7 0 11.21 11.89 1.48 o 12 7 0 12.90 14.72 2.13 o 0 8 0 2409.66 2375.24 43.75 o 1 8 0 133.51 157.11 2.20 o 2 8 0 194.39 174.93 2.39 o 3 8 0 0.34 -0.22 0.33 o 4 8 0 134.14 111.98 1.70 o 5 8 0 370.79 353.22 4.08 o 6 8 0 1.80 0.84 0.38 o 7 8 0 10.33 9.24 0.77 o 8 8 0 177.87 173.50 2.97 o 9 8 0 49.76 49.52 1.39 o 10 8 0 33.23 40.33 1.45 o 11 8 0 1.92 4.31 0.68 o 1 9 0 502.59 512.55 5.19 o 2 9 0 1378.63 1433.60 12.19 o 3 9 0 225.94 197.60 2.73 o 4 9 0 89.99 105.95 2.16 o 5 9 0 68.32 61.38 1.48 o 6 9 0 413.48 409.31 4.78 o 7 9 0 109.33 110.81 2.23 o 8 9 0 56.79 55.41 2.10 o 9 9 0 142.03 142.81 2.45 o 10 9 0 5.24 5.54 0.72 o 11 9 0 1.98 2.54 0.76 o 0 10 0 159.41 166.71 3.80 o 1 10 0 153.61 138.58 2.23 o 2 10 0 159.21 136.52 2.23 o 3 10 0 476.69 466.85 4.41 o 4 10 0 97.66 92.75 2.39 o 5 10 0 0.89 1.95 0.53 o 6 10 0 5.10 4.40 0.61 o 7 10 0 20.56 24.99 1.20 o 8 10 0 1.82 1.71 0.84 o 9 10 0 0.03 0.64 0.52 o 10 10 0 2.33 1.78 0.61 o 1 11 0 161.70 169.77 2.62 o 2 11 0 34.44 37.04 1.18 o 3 11 0 0.34 0.33 0.33 o 4 11 0 72.85 68.59 2.21 o 5 11 0 10.16 9.74 1.08 o 6 11 0 80.40 74.89 2.49 o 7 11 0 224.41 213.61 7.37 o 8 11 0 2.73 1.76 0.89 o 9 11 0 33.46 35.85 1.98 o 10 11 0 13.71 13.53 2.03 o 0 12 0 687.62 717.37 15.69 o 1 12 0 58.79 57.96 2.16 o 2 12 0 477.99 477.60 6.15 o 3 12 0 171.26 180.05 3.33 o 4 12 0 14.54 12.80 1.20 o 5 12 0 105.77 102.50 2.93 o 6 12 0 0.16 0.90 0.63 o 7 12 0 64.82 70.80 2.59 o 8 12 0 77.96 80.04 3.72 o 9 12 0 4.46 12.67 2.03 o 1 13 0 109.90 117.84 2.81 o 2 13 0 3.52 4.20 0.87 o 3 13 0 10.18 8.46 1.12 o 4 13 0 12.84 14.94 1.51 o 5 13 0 7.30 5.17 0.94 o 6 13 0 59.00 61.03 2.39 o 7 13 0 15.02 16.43 1.93 o 8 13 0 47.49 61.58 4.11 o 0 14 0 193.65 195.13 5.42 o 1 14 0 4.60 3.52 0.78 o 2 14 0 137.61 148.02 3.92 o 3 14 0 0.99 0.70 0.98 o 4 14 0 2.21 2.56 0.96 o 5 14 0 167.95 175.96 5.34 o 6 14 0 13.24 14.98 1.80 o 1 15 0 24.84 26.02 1.67 o 2 15 0 119.48 126.25 3.14 o 3 15 0 55.18 49.34 2.74 o 4 15 0 33.49 33.36 4.39 o 5 15 0 8.98 10.15 2.51 o 0 16 0 31.82 33.39 2.36 o 1 16 0 1.39 1.13 0.61 o 2 16 0 3.45 3.31 1.17 o 3 16 0 0.06 0.31 1.38 o -13 1 1 56.76 62.09 2.33 o -12 1 1 226.79 240.39 3.58 o -11 1 1 127.87 129.93 2.44 o -10 1 1 38.57 37.39 1.05 o -9 1 1 1.33 0.37 0.41 o -8 1 1 482.19 458.47 3.65 o -7 1 1 44.48 40.80 1.31 o -6 1 1 20.88 24.88 0.56 o -5 1 1 404.97 360.54 2.68 o -4 1 1 0.22 0.61 0.18 o -3 1 1 605.89 622.86 4.68 o -2 1 1 9389.01 8729.77 67.90 o -1 1 1 3010.33 2980.41 19.77 o 0 1 1 2395.02 2402.43 34.22 o 1 1 1 3429.17 3095.56 52.71 o 2 1 1 8049.41 7984.78 128.31 o 3 1 1 1580.62 1588.60 10.23 o 4 1 1 1.38 10.77 0.35 o 5 1 1 2303.13 2416.37 16.64 o 6 1 1 880.43 873.45 6.23 o 7 1 1 169.77 170.76 1.82 o 8 1 1 1.66 1.45 0.28 o 9 1 1 69.32 61.54 1.12 o 10 1 1 100.27 100.45 1.78 o 11 1 1 205.66 220.62 2.90 o 12 1 1 0.12 1.77 0.68 o 13 1 1 11.76 8.56 1.48 o -13 2 1 54.52 56.65 2.57 o -12 2 1 2.92 4.42 0.79 o -11 2 1 89.48 87.84 1.69 o -10 2 1 12.87 15.30 0.77 o -9 2 1 20.59 19.93 0.82 o -8 2 1 0.99 0.30 0.30 o -7 2 1 387.72 377.35 3.38 o -6 2 1 227.97 223.96 1.81 o -5 2 1 165.07 199.54 1.92 o -4 2 1 219.94 231.50 1.99 o -3 2 1 637.33 589.72 4.49 o -2 2 1 1.17 2.03 0.15 o -1 2 1 3160.42 3072.19 19.23 o 0 2 1 2006.27 1946.48 13.90 o 1 2 1 86.14 84.49 1.98 o 2 2 1 54.21 39.48 0.62 o 3 2 1 683.28 753.57 5.19 o 4 2 1 3979.84 4054.85 24.59 o 5 2 1 518.36 546.44 3.85 o 6 2 1 58.99 63.62 1.36 o 7 2 1 711.70 711.06 5.37 o 8 2 1 157.11 153.14 2.03 o 9 2 1 60.96 61.01 1.31 o 10 2 1 65.04 67.36 1.46 o 11 2 1 3.58 2.50 0.48 o 12 2 1 92.31 91.63 2.17 o -13 3 1 32.75 34.94 2.42 o -12 3 1 7.21 7.75 0.82 o -11 3 1 2.74 2.24 0.50 o -10 3 1 2.77 3.15 0.47 o -9 3 1 16.70 16.85 1.01 o -8 3 1 98.16 102.28 1.57 o -7 3 1 5.13 6.80 0.42 o -6 3 1 231.28 236.87 2.60 o -5 3 1 3.88 3.44 0.27 o -4 3 1 28.47 39.66 0.82 o -3 3 1 369.03 364.07 3.03 o -2 3 1 85.50 76.19 0.75 o -1 3 1 45.46 40.77 0.49 o 0 3 1 75.91 112.66 1.29 o 1 3 1 670.24 712.89 5.20 o 2 3 1 264.79 281.57 2.42 o 3 3 1 178.38 205.94 2.04 o 4 3 1 352.19 353.87 3.21 o 5 3 1 55.75 66.45 1.04 o 6 3 1 108.08 118.61 1.55 o 7 3 1 11.21 11.07 0.60 o 8 3 1 5.68 6.59 0.54 o 9 3 1 16.52 18.45 0.87 o 10 3 1 94.22 96.44 1.77 o 11 3 1 9.67 8.95 0.71 o 12 3 1 15.57 18.37 1.13 o -13 4 1 10.99 10.85 1.16 o -12 4 1 8.16 8.29 1.08 o -11 4 1 58.47 58.68 1.54 o -10 4 1 16.25 16.84 0.94 o -9 4 1 150.88 148.05 2.17 o -8 4 1 595.22 576.15 4.88 o -7 4 1 7.50 7.39 0.45 o -6 4 1 2003.38 1915.67 12.78 o -5 4 1 34.92 35.80 0.70 o -4 4 1 1290.99 1393.97 11.13 o -3 4 1 1803.56 1881.02 13.34 o -2 4 1 5873.42 6161.10 41.03 o -1 4 1 1419.28 1350.45 11.01 o 0 4 1 366.04 346.32 3.51 o 1 4 1 149.66 192.17 1.81 o 2 4 1 100.32 78.50 0.97 o 3 4 1 31.55 30.77 0.75 o 4 4 1 6436.75 6559.17 56.88 o 5 4 1 1178.56 1157.85 9.21 o 6 4 1 0.55 0.98 0.33 o 7 4 1 1326.99 1306.36 10.12 o 8 4 1 193.77 199.81 2.43 o 9 4 1 80.63 78.64 1.52 o 10 4 1 6.73 5.88 0.61 o 11 4 1 2.30 2.49 0.58 o 12 4 1 37.48 35.96 1.46 o -12 5 1 43.25 49.01 1.63 o -11 5 1 9.56 6.46 0.67 o -10 5 1 27.73 27.61 1.16 o -9 5 1 69.09 70.41 1.55 o -8 5 1 227.39 222.10 2.30 o -7 5 1 271.26 273.46 2.75 o -6 5 1 51.13 42.19 1.05 o -5 5 1 1684.47 1727.04 13.84 o -4 5 1 39.94 62.80 1.02 o -3 5 1 23.92 21.17 0.53 o -2 5 1 2090.84 2108.76 13.97 o -1 5 1 31.95 24.52 0.59 o 0 5 1 570.87 581.91 5.65 o 1 5 1 880.99 858.18 6.47 o 2 5 1 1585.37 1706.36 11.32 o 3 5 1 27.35 23.52 0.62 o 4 5 1 268.00 271.87 2.75 o 5 5 1 999.91 987.21 7.06 o 6 5 1 957.80 970.45 7.15 o 7 5 1 62.53 65.72 1.25 o 8 5 1 21.34 23.00 0.82 o 9 5 1 283.67 271.32 3.12 o 10 5 1 113.45 105.24 2.06 o 11 5 1 14.38 16.39 1.09 o 12 5 1 0.08 0.55 0.54 o -12 6 1 3.12 2.51 1.05 o -11 6 1 0.02 0.43 0.54 o -10 6 1 13.88 9.85 0.78 o -9 6 1 69.10 65.32 1.51 o -8 6 1 11.65 12.34 0.77 o -7 6 1 0.13 0.15 0.56 o -6 6 1 66.88 65.98 1.35 o -5 6 1 344.61 336.47 3.53 o -4 6 1 10.63 15.35 0.53 o -3 6 1 177.62 186.02 1.85 o -2 6 1 29.74 29.31 0.59 o -1 6 1 1131.89 1134.73 12.50 o 0 6 1 17.14 20.89 0.77 o 1 6 1 274.25 292.77 2.68 o 2 6 1 0.09 0.28 0.18 o 3 6 1 200.99 199.21 2.17 o 4 6 1 0.01 0.49 0.23 o 5 6 1 424.82 436.87 6.21 o 6 6 1 0.38 4.13 0.48 o 7 6 1 101.73 101.91 2.29 o 8 6 1 2.89 2.14 0.40 o 9 6 1 120.76 120.25 2.13 o 10 6 1 0.00 1.08 0.45 o 11 6 1 6.29 5.05 0.71 o 12 6 1 0.59 1.56 0.71 o -12 7 1 69.91 69.90 2.17 o -11 7 1 2.39 2.90 0.61 o -10 7 1 68.40 65.02 1.62 o -9 7 1 4.62 2.95 0.44 o -8 7 1 39.41 40.97 1.39 o -7 7 1 195.61 194.03 3.18 o -6 7 1 2.20 4.53 0.78 o -5 7 1 400.56 391.92 3.76 o -4 7 1 183.33 173.77 2.05 o -3 7 1 427.75 455.29 3.82 o -2 7 1 666.22 714.74 5.40 o -1 7 1 2.22 3.85 0.54 o 0 7 1 219.63 189.42 2.43 o 1 7 1 499.09 474.49 4.11 o 2 7 1 25.18 24.21 0.78 o 3 7 1 678.87 670.51 5.19 o 4 7 1 53.56 47.57 1.03 o 5 7 1 484.37 457.03 4.34 o 6 7 1 954.13 970.28 8.03 o 7 7 1 18.79 22.89 0.94 o 8 7 1 13.14 13.64 0.81 o 9 7 1 14.79 18.71 1.09 o 10 7 1 50.12 51.34 1.71 o 11 7 1 180.39 175.69 3.18 o -11 8 1 22.33 22.10 1.24 o -10 8 1 50.39 51.10 1.60 o -9 8 1 3.29 1.71 0.50 o -8 8 1 33.67 33.26 1.35 o -7 8 1 2.16 4.45 0.94 o -6 8 1 104.86 105.63 1.98 o -5 8 1 14.61 12.27 0.76 o -4 8 1 746.04 804.33 7.37 o -3 8 1 724.91 688.55 5.85 o -2 8 1 93.52 90.52 1.62 o -1 8 1 500.10 496.56 6.61 o 0 8 1 8.12 10.57 1.45 o 1 8 1 1042.35 1036.46 8.13 o 2 8 1 97.95 92.63 1.96 o 3 8 1 51.75 54.21 1.11 o 4 8 1 784.00 785.02 6.55 o 5 8 1 32.08 46.37 1.40 o 6 8 1 73.54 75.07 1.50 o 7 8 1 586.06 576.28 6.23 o 8 8 1 42.50 41.83 1.36 o 9 8 1 14.03 15.48 0.94 o 10 8 1 5.29 4.77 0.68 o 11 8 1 31.15 32.38 1.73 o -11 9 1 15.16 16.41 1.23 o -10 9 1 117.59 125.63 2.77 o -9 9 1 0.10 0.67 0.47 o -8 9 1 131.16 139.46 2.64 o -7 9 1 35.91 40.41 1.50 o -6 9 1 11.76 10.22 0.76 o -5 9 1 165.72 152.43 2.43 o -4 9 1 279.09 229.00 2.94 o -3 9 1 14.06 13.27 0.53 o -2 9 1 45.12 36.46 1.09 o -1 9 1 1024.87 1027.68 9.04 o 0 9 1 1352.79 1325.58 12.40 o 1 9 1 66.74 65.26 1.36 o 2 9 1 197.43 190.66 2.27 o 3 9 1 52.51 37.79 1.51 o 4 9 1 167.80 155.75 2.66 o 5 9 1 1.95 1.90 0.42 o 6 9 1 25.55 20.32 1.02 o 7 9 1 42.47 46.10 1.45 o 8 9 1 40.89 36.55 1.31 o 9 9 1 0.78 1.55 0.55 o 10 9 1 100.65 101.09 2.61 o -10 10 1 0.33 -0.11 0.51 o -9 10 1 1.16 1.09 1.03 o -8 10 1 172.94 172.36 3.03 o -7 10 1 45.87 51.60 1.54 o -6 10 1 320.84 315.38 4.79 o -5 10 1 0.06 0.03 0.39 o -4 10 1 162.04 170.20 2.42 o -3 10 1 189.13 211.11 2.98 o -2 10 1 1.42 4.58 0.67 o -1 10 1 325.51 316.28 3.82 o 0 10 1 7.16 8.36 0.61 o 1 10 1 4.52 7.10 1.08 o 2 10 1 991.42 979.40 8.89 o 3 10 1 0.22 0.51 0.44 o 4 10 1 348.58 373.43 5.81 o 5 10 1 191.82 194.85 3.98 o 6 10 1 39.75 37.88 2.55 o 7 10 1 267.95 255.71 5.15 o 8 10 1 7.35 9.01 0.98 o 9 10 1 14.09 17.29 1.23 o 10 10 1 0.09 0.18 0.61 o -10 11 1 33.75 40.72 2.85 o -9 11 1 15.28 15.92 1.84 o -8 11 1 8.88 7.25 1.14 o -7 11 1 14.81 14.77 1.16 o -6 11 1 7.84 11.88 0.99 o -5 11 1 85.43 90.36 2.22 o -4 11 1 71.04 66.60 1.83 o -3 11 1 11.87 9.35 0.75 o -2 11 1 172.69 182.71 2.81 o -1 11 1 51.57 50.42 1.38 o 0 11 1 396.19 390.36 5.34 o 1 11 1 116.71 121.65 2.46 o 2 11 1 249.24 259.35 3.97 o 3 11 1 81.95 92.84 2.23 o 4 11 1 6.73 6.87 1.19 o 5 11 1 117.23 106.24 2.90 o 6 11 1 54.56 56.11 2.69 o 7 11 1 1.10 2.02 1.17 o 8 11 1 37.97 37.93 4.03 o 9 11 1 61.46 61.76 3.05 o -8 12 1 39.30 38.00 3.82 o -7 12 1 3.00 3.72 0.82 o -6 12 1 68.36 83.63 3.93 o -5 12 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