#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181305 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238399.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_2238399_Fobs loop_ _publ_author_name 'Chetioui, Souheyla' 'Boudraa, Issam' 'Bouacida, Sofiane' 'Bouchoul, Abdelkader' 'Bouaoud, Salah Eddine' _publ_section_title ; 1-[(E)-2-(2-Hydroxy-5-methylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1322 _journal_page_last o1323 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.871 _cell_angle_gamma 90.000 _cell_length_a 14.5410 _cell_length_b 6.0520 _cell_length_c 32.6330 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7673 _cod_data_source_file lr2112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.36 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 8459.89 7900.21 269.36 o 4 0 0 5246.98 5184.91 145.19 o 6 0 0 423.35 424.79 20.94 o 8 0 0 1.87 10.26 9.75 o 10 0 0 0.60 -11.26 11.26 o 12 0 0 57.15 88.39 28.30 o 14 0 0 134.95 122.78 36.21 o 16 0 0 128.15 113.72 44.65 o 18 0 0 73.81 92.57 54.61 o 1 1 0 1276.62 1074.63 27.72 o 2 1 0 14536.03 14529.45 353.41 o 3 1 0 4581.70 3927.14 102.68 o 4 1 0 52579.80 59036.82 1413.49 o 5 1 0 2674.50 2347.72 65.23 o 6 1 0 10.70 17.90 7.94 o 7 1 0 40.15 40.10 12.91 o 8 1 0 3330.06 3540.48 81.13 o 9 1 0 79.28 99.06 17.19 o 10 1 0 287.98 233.42 32.30 o 11 1 0 226.00 258.51 25.91 o 12 1 0 167.90 132.63 13.72 o 13 1 0 0.00 8.08 11.88 o 14 1 0 14.43 13.07 31.79 o 15 1 0 57.06 34.41 21.78 o 16 1 0 876.31 865.60 105.90 o 17 1 0 80.36 79.20 60.70 o 18 1 0 15.73 -15.99 29.85 o 1 2 0 1514.46 1589.76 65.91 o 2 2 0 2801.81 2789.09 75.71 o 3 2 0 80.55 123.33 15.18 o 4 2 0 1129.59 1232.06 46.72 o 5 2 0 394.17 304.75 38.44 o 6 2 0 8008.05 7957.94 421.00 o 7 2 0 575.41 398.79 39.77 o 8 2 0 1602.74 1601.62 77.59 o 9 2 0 1148.88 1214.57 66.16 o 10 2 0 268.68 308.61 30.14 o 11 2 0 16.68 23.58 9.73 o 12 2 0 3.06 -5.99 10.85 o 13 2 0 138.55 137.92 51.65 o 14 2 0 85.25 52.87 46.63 o 15 2 0 16.28 0.12 22.13 o 16 2 0 130.96 104.80 52.30 o 17 2 0 2.46 -3.83 31.68 o 1 3 0 16.51 14.66 16.89 o 2 3 0 3918.81 4474.09 172.25 o 3 3 0 170.88 166.70 16.30 o 4 3 0 88.94 95.50 21.83 o 5 3 0 752.81 627.70 50.22 o 6 3 0 288.43 393.44 47.48 o 7 3 0 51.90 86.51 24.60 o 8 3 0 79.16 32.43 22.10 o 9 3 0 70.11 68.77 44.23 o 10 3 0 85.82 34.48 23.37 o 11 3 0 1629.05 1718.35 135.40 o 12 3 0 7.96 -2.69 13.88 o 13 3 0 147.10 122.82 22.44 o 14 3 0 4.13 8.33 15.85 o 15 3 0 371.52 345.06 33.66 o 16 3 0 4.65 25.40 55.22 o 17 3 0 10.56 -7.15 59.55 o 0 4 0 2419.62 2719.36 107.45 o 1 4 0 265.16 388.83 55.62 o 2 4 0 923.38 1140.15 72.37 o 3 4 0 360.33 421.84 64.99 o 4 4 0 175.96 147.90 44.73 o 5 4 0 188.70 374.07 37.85 o 6 4 0 79.22 65.69 24.58 o 7 4 0 664.28 698.54 60.90 o 8 4 0 289.60 348.13 63.57 o 9 4 0 429.33 391.31 50.37 o 10 4 0 5.12 -6.53 24.93 o 11 4 0 314.75 268.34 44.02 o 12 4 0 1.64 -21.07 24.98 o 13 4 0 362.62 422.10 46.42 o 14 4 0 0.38 22.34 49.78 o 15 4 0 376.00 491.69 56.69 o 1 5 0 32.74 19.41 13.85 o 2 5 0 11.09 25.41 27.19 o 3 5 0 3.89 13.16 38.79 o 4 5 0 74.92 95.61 47.92 o 5 5 0 72.52 164.68 52.94 o 6 5 0 309.51 285.48 71.22 o 7 5 0 458.95 357.90 77.09 o 8 5 0 0.61 52.40 46.78 o 9 5 0 70.18 51.11 33.23 o 10 5 0 146.97 111.62 38.98 o 11 5 0 2.43 27.81 32.13 o 12 5 0 236.83 269.98 60.44 o 13 5 0 63.34 110.83 39.93 o 14 5 0 35.04 31.87 39.72 o 0 6 0 605.33 622.61 86.85 o 1 6 0 3.37 3.63 20.77 o 2 6 0 104.76 101.26 31.15 o 3 6 0 1063.86 1110.17 130.38 o 4 6 0 56.57 65.72 49.90 o 5 6 0 24.77 28.98 48.75 o 6 6 0 0.01 -26.62 42.74 o 7 6 0 80.85 76.52 51.57 o 8 6 0 36.14 -11.10 46.78 o 9 6 0 11.54 -33.31 45.86 o 10 6 0 64.28 1.83 50.96 o 11 6 0 32.92 -26.62 49.59 o 1 7 0 34.33 -6.07 19.70 o 2 7 0 31.58 35.27 36.25 o 3 7 0 28.46 78.04 57.73 o 4 7 0 0.00 21.98 50.50 o 5 7 0 0.56 11.26 53.54 o 6 7 0 84.79 68.00 64.05 o 7 7 0 45.05 78.57 60.16 o 8 7 0 119.29 80.78 66.25 o -16 0 1 233.77 274.56 57.44 o -14 0 1 137.79 197.94 42.30 o -12 0 1 1266.86 1263.59 85.57 o -10 0 1 16.27 53.55 19.01 o -8 0 1 915.54 635.02 50.98 o -6 0 1 2448.93 2045.11 60.79 o -4 0 1 32013.71 31955.25 764.55 o -2 0 1 44.63 31.27 4.87 o 2 0 1 429.62 371.78 10.30 o 4 0 1 3101.29 2802.85 80.19 o 6 0 1 254.28 259.77 14.52 o 8 0 1 28.96 74.02 21.75 o 10 0 1 83.05 106.65 22.06 o 12 0 1 203.57 199.56 35.00 o 14 0 1 54.65 29.36 28.52 o 16 0 1 172.38 118.60 43.51 o 18 0 1 303.92 288.50 69.46 o -18 1 1 14.55 8.25 31.55 o -17 1 1 561.18 655.08 99.08 o -16 1 1 248.75 256.04 37.61 o -15 1 1 115.75 68.29 23.25 o -14 1 1 2.28 -14.17 14.17 o -13 1 1 38.00 25.45 16.21 o -12 1 1 240.31 246.77 18.89 o -11 1 1 4.01 19.56 13.58 o -10 1 1 468.19 711.91 72.23 o -9 1 1 284.76 336.17 29.07 o -8 1 1 4296.36 4635.97 117.52 o -7 1 1 106.77 117.30 9.21 o -6 1 1 1463.32 1389.68 46.52 o -5 1 1 69.71 39.60 8.49 o -4 1 1 20683.68 20976.59 508.10 o -3 1 1 2931.74 3088.35 82.83 o -2 1 1 17497.28 17837.62 432.14 o -1 1 1 1559.08 1338.24 40.77 o 1 1 1 5591.66 5039.25 103.70 o 2 1 1 6024.55 5517.46 124.66 o 3 1 1 26774.82 25967.14 625.58 o 4 1 1 1095.28 961.82 32.86 o 5 1 1 2580.56 2610.42 101.16 o 6 1 1 1.43 -2.52 6.03 o 7 1 1 95.94 136.75 11.61 o 8 1 1 110.97 166.28 10.42 o 9 1 1 113.15 177.13 13.62 o 10 1 1 5.36 23.38 12.82 o 11 1 1 383.71 348.04 20.29 o 12 1 1 354.86 398.56 21.98 o 13 1 1 286.91 317.17 43.28 o 14 1 1 44.84 27.01 18.80 o 15 1 1 13.47 45.34 21.28 o 16 1 1 718.82 629.91 54.88 o 17 1 1 197.19 225.63 54.54 o 18 1 1 8.06 28.15 31.72 o -17 2 1 1.08 54.69 57.04 o -16 2 1 8.21 28.29 50.65 o -15 2 1 145.47 78.58 53.93 o -14 2 1 140.29 80.25 48.91 o -13 2 1 3.43 -20.61 34.15 o -12 2 1 2.15 7.26 15.73 o -11 2 1 106.10 108.32 12.96 o -10 2 1 472.58 499.67 26.63 o -9 2 1 261.77 234.66 29.52 o -8 2 1 2970.81 3106.51 128.59 o -7 2 1 531.97 496.50 43.55 o -6 2 1 19065.34 20023.85 698.47 o -5 2 1 930.35 1054.66 58.29 o -4 2 1 2080.44 1973.69 86.62 o -3 2 1 360.46 483.35 25.56 o -2 2 1 3.71 6.16 19.86 o -1 2 1 30.01 39.47 13.99 o 1 2 1 1083.37 1071.11 59.73 o 2 2 1 63.99 48.85 10.52 o 3 2 1 5.28 14.14 12.14 o 4 2 1 799.61 786.56 36.16 o 5 2 1 4221.69 4510.86 174.69 o 6 2 1 1143.77 1086.59 61.74 o 7 2 1 2628.41 2463.54 107.58 o 8 2 1 725.92 623.53 143.36 o 9 2 1 558.22 617.80 35.90 o 10 2 1 61.52 64.08 14.31 o 11 2 1 92.09 101.73 18.66 o 12 2 1 451.97 422.12 27.15 o 13 2 1 469.82 618.10 87.75 o 14 2 1 53.64 84.09 37.12 o 15 2 1 9.05 13.98 19.89 o 16 2 1 34.79 17.63 23.82 o 17 2 1 6.48 -12.39 24.84 o -17 3 1 7.89 -6.01 57.20 o -16 3 1 4.84 -44.34 44.34 o -15 3 1 150.72 124.07 67.02 o -14 3 1 58.50 63.58 21.10 o -13 3 1 0.05 1.72 15.96 o -12 3 1 260.82 287.74 29.81 o -11 3 1 302.51 242.44 37.30 o -10 3 1 975.98 1172.26 74.27 o -9 3 1 19.92 -8.93 31.49 o -8 3 1 29.91 12.11 18.89 o -7 3 1 12.88 11.28 18.38 o -6 3 1 99.60 125.28 32.18 o -5 3 1 2.47 1.43 16.18 o -4 3 1 640.51 649.79 59.52 o -3 3 1 982.05 1159.52 52.39 o -2 3 1 13453.56 16466.03 584.93 o -1 3 1 754.62 838.27 62.13 o 0 3 1 27.16 16.58 13.46 o 1 3 1 4228.59 4684.57 174.62 o 2 3 1 246.37 303.93 85.50 o 3 3 1 15.26 11.17 10.17 o 4 3 1 7.35 28.81 22.59 o 5 3 1 10.71 32.43 36.55 o 6 3 1 278.57 344.98 95.19 o 7 3 1 357.25 465.35 46.74 o 8 3 1 25.40 10.31 19.94 o 9 3 1 1.93 -6.25 19.33 o 10 3 1 174.84 181.78 36.78 o 11 3 1 1130.33 1178.72 74.18 o 12 3 1 222.81 241.17 23.21 o 13 3 1 105.27 155.62 24.04 o 14 3 1 10.24 15.84 17.21 o 15 3 1 108.46 95.43 29.59 o 16 3 1 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35.24 4.86 36.93 o -9 5 1 12.18 -2.01 52.18 o -8 5 1 262.81 150.49 36.84 o -7 5 1 24.28 11.03 41.53 o -6 5 1 147.70 119.89 54.85 o -5 5 1 412.27 500.43 83.86 o -4 5 1 9.12 -4.79 35.37 o -3 5 1 0.11 -5.17 34.99 o -2 5 1 301.17 343.11 37.31 o -1 5 1 7.41 21.23 15.80 o 0 5 1 0.16 17.10 24.07 o 1 5 1 14.80 36.11 15.10 o 2 5 1 0.38 -8.07 18.21 o 3 5 1 106.80 13.16 40.09 o 4 5 1 15.71 -3.65 33.09 o 5 5 1 495.94 585.34 90.26 o 6 5 1 103.93 126.42 58.34 o 7 5 1 139.17 110.99 57.05 o 8 5 1 3.22 -9.51 39.85 o 9 5 1 356.12 393.02 70.38 o 10 5 1 6.66 5.27 40.88 o 11 5 1 67.13 59.94 50.54 o 12 5 1 63.41 148.66 43.12 o 13 5 1 57.72 43.94 34.70 o 14 5 1 21.15 -2.19 36.43 o -12 6 1 3.37 -43.35 43.35 o -11 6 1 1.64 -3.57 54.46 o -10 6 1 53.79 123.98 62.14 o -9 6 1 15.66 5.25 51.80 o -8 6 1 85.96 76.67 55.30 o -7 6 1 64.80 60.09 49.44 o -6 6 1 2.78 -38.94 38.94 o -5 6 1 38.81 9.74 43.81 o -4 6 1 192.00 191.56 62.84 o -3 6 1 377.44 436.31 83.78 o -2 6 1 43.87 13.98 25.33 o -1 6 1 88.99 79.86 45.26 o 0 6 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321.70 o -2 0 2 8767.53 7879.32 379.39 o 2 0 2 3168.77 2888.11 57.62 o 4 0 2 720.27 647.04 49.20 o 6 0 2 1.84 2.20 10.36 o 8 0 2 157.23 229.35 25.24 o 10 0 2 0.27 -6.08 12.63 o 12 0 2 154.74 203.35 35.68 o 14 0 2 5.84 14.45 26.92 o 16 0 2 50.91 11.26 35.29 o 18 0 2 248.09 286.66 68.77 o -18 1 2 4.65 -6.39 29.43 o -17 1 2 264.25 235.63 40.45 o -16 1 2 563.55 503.51 83.26 o -15 1 2 33.98 6.37 24.11 o -14 1 2 1.43 10.78 16.44 o -13 1 2 34.27 14.84 15.68 o -12 1 2 70.87 58.96 11.13 o -11 1 2 32.46 32.07 12.95 o -10 1 2 639.75 733.96 73.93 o -9 1 2 173.71 157.64 50.75 o -8 1 2 2797.70 3007.44 78.18 o -7 1 2 1213.69 1171.69 30.93 o -6 1 2 9.02 10.40 6.97 o -5 1 2 78.32 85.21 10.32 o -4 1 2 8.42 -8.20 8.20 o -3 1 2 80857.80 96599.74 2308.12 o -2 1 2 17645.56 18359.30 443.89 o -1 1 2 1632.34 1453.02 36.04 o 1 1 2 3482.75 3081.72 65.82 o 2 1 2 167.35 180.41 13.27 o 3 1 2 14119.26 13497.12 330.00 o 4 1 2 8513.46 8130.99 202.87 o 5 1 2 5582.30 4885.54 172.77 o 6 1 2 2592.55 2332.85 63.37 o 7 1 2 111.76 111.32 16.26 o 8 1 2 729.92 758.86 22.03 o 9 1 2 382.26 377.29 16.32 o 10 1 2 81.81 77.49 17.69 o 11 1 2 463.76 454.00 23.84 o 12 1 2 0.83 17.16 11.70 o 13 1 2 29.46 7.96 12.70 o 14 1 2 211.23 232.82 56.60 o 15 1 2 17.53 11.51 37.61 o 16 1 2 140.70 71.64 42.79 o 17 1 2 53.51 70.55 29.93 o 18 1 2 15.44 9.69 30.69 o -18 2 2 2.06 2.43 60.09 o -17 2 2 33.30 23.50 50.05 o -16 2 2 2.30 -1.98 45.86 o -15 2 2 34.00 35.37 44.80 o -14 2 2 464.65 267.56 67.58 o -13 2 2 0.31 -28.37 28.37 o -12 2 2 915.42 1004.08 45.40 o -11 2 2 462.64 482.50 37.36 o -10 2 2 32.95 25.45 12.39 o -9 2 2 759.25 823.59 40.39 o -8 2 2 5233.87 5322.02 202.99 o -7 2 2 2487.66 2599.82 111.48 o -6 2 2 141.61 56.99 41.16 o -5 2 2 812.77 664.50 48.65 o -4 2 2 350.65 502.17 69.05 o -3 2 2 57.11 87.94 13.05 o -2 2 2 1138.68 1104.50 35.99 o -1 2 2 6723.46 6626.23 235.45 o 1 2 2 5507.23 5767.84 172.06 o 2 2 2 420.87 495.41 20.05 o 3 2 2 628.81 651.67 26.50 o 4 2 2 149.14 210.42 19.76 o 5 2 2 1756.13 1613.65 92.42 o 6 2 2 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