#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238377.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_2238377_Fobs loop_ _publ_author_name 'Chetioui, Souheyla' 'Boudraa, Issam' 'Bouacida, Sofiane' 'Bouchoul, Abdelkader' 'Bouaoud, Salah Eddine' _publ_section_title ; (E)-1-[(2,4,6-Tribromophenyl)diazenyl]naphthalen-2-ol ; _journal_coeditor_code IS5290 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1250 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9904 _cell_length_b 15.6891 _cell_length_c 24.5798 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file is5290Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lpg in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.07 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 9305.51 9101.81 472.90 o 4 0 0 471.70 504.45 73.91 o 1 1 0 260.48 262.35 13.90 o 2 1 0 16207.53 16017.82 471.45 o 3 1 0 1397.24 1442.02 99.19 o 4 1 0 11.37 -20.79 36.90 o 5 1 0 4.70 -23.28 52.04 o 0 2 0 198.54 201.15 10.52 o 1 2 0 9267.28 9875.22 294.36 o 2 2 0 2115.30 2141.19 63.50 o 3 2 0 396.59 380.14 42.48 o 4 2 0 845.29 802.11 46.54 o 5 2 0 44.96 57.81 58.21 o 1 3 0 362.54 364.90 14.42 o 2 3 0 168.34 151.33 20.17 o 3 3 0 277.18 272.39 26.63 o 4 3 0 145.58 105.43 42.10 o 5 3 0 20.38 114.08 92.87 o 0 4 0 33733.27 35250.34 1247.87 o 1 4 0 15274.65 15751.17 360.44 o 2 4 0 1773.55 1760.65 49.38 o 3 4 0 1166.81 1242.67 53.04 o 4 4 0 36.99 -5.19 40.57 o 5 4 0 247.62 170.67 77.36 o 1 5 0 128.55 119.43 12.18 o 2 5 0 12228.13 12150.14 282.71 o 3 5 0 29.52 44.04 20.30 o 4 5 0 76.04 86.93 76.89 o 5 5 0 48.19 -73.62 73.62 o 0 6 0 12210.78 12474.49 375.51 o 1 6 0 877.27 813.97 31.16 o 2 6 0 2555.30 2456.63 65.46 o 3 6 0 52.93 59.92 27.06 o 4 6 0 3829.62 3895.12 200.33 o 5 6 0 15.66 58.39 79.57 o 1 7 0 912.79 889.22 28.77 o 2 7 0 6710.13 6314.68 151.58 o 3 7 0 187.63 173.17 38.76 o 4 7 0 38.00 30.83 48.05 o 5 7 0 262.35 317.53 89.41 o 0 8 0 5688.35 5790.90 180.23 o 1 8 0 2445.37 2453.84 63.56 o 2 8 0 0.72 27.98 21.32 o 3 8 0 2769.44 2693.22 108.43 o 4 8 0 291.01 235.18 53.45 o 1 9 0 18.52 40.11 15.51 o 2 9 0 59.77 67.83 24.02 o 3 9 0 109.34 93.29 41.16 o 4 9 0 24.04 129.96 50.44 o 0 10 0 159.22 152.56 24.46 o 1 10 0 168.18 185.20 17.29 o 2 10 0 1241.84 1233.03 51.96 o 3 10 0 952.58 975.44 63.93 o 4 10 0 1092.11 1226.31 83.12 o 1 11 0 1250.77 1178.67 55.16 o 2 11 0 2208.21 2068.57 88.39 o 3 11 0 10.50 30.37 44.39 o 4 11 0 27.27 56.37 66.56 o 0 12 0 21108.17 21314.81 642.58 o 1 12 0 22.80 24.35 23.24 o 2 12 0 1563.89 1721.59 82.46 o 3 12 0 976.23 1019.24 70.99 o 4 12 0 198.78 167.91 92.18 o 1 13 0 1827.98 1851.03 63.23 o 2 13 0 3483.48 3574.94 134.02 o 3 13 0 433.00 443.75 60.04 o 4 13 0 8.25 93.97 64.78 o 0 14 0 2030.24 2098.69 86.93 o 1 14 0 1594.55 1696.13 61.37 o 2 14 0 15.03 -42.12 42.12 o 3 14 0 14.33 41.65 53.32 o 1 15 0 14.50 35.44 35.90 o 2 15 0 657.96 678.85 61.05 o 3 15 0 30.31 28.82 55.85 o 0 16 0 3281.66 3424.91 162.06 o 1 16 0 406.86 405.85 52.60 o 2 16 0 212.04 215.03 54.53 o 3 16 0 61.96 50.58 58.89 o 1 17 0 798.82 832.68 64.90 o 2 17 0 493.93 546.21 66.00 o 3 17 0 239.31 279.48 66.13 o 0 18 0 1130.41 955.86 88.33 o 1 18 0 1584.37 1701.23 251.33 o 2 18 0 93.47 83.49 60.05 o 1 19 0 498.84 601.99 121.38 o 2 19 0 134.13 119.58 61.00 o 0 20 0 1.31 184.98 113.81 o 1 20 0 20.24 33.69 71.23 o 1 0 1 26106.83 27255.20 792.31 o 2 0 1 105.52 103.78 21.16 o 3 0 1 239.02 236.25 34.22 o 4 0 1 163.89 156.92 39.23 o 5 0 1 82.76 52.85 48.93 o -4 1 1 684.57 614.74 48.73 o -3 1 1 2775.91 2651.18 114.10 o -2 1 1 751.21 711.84 62.02 o -1 1 1 10980.18 11756.22 339.57 o 1 1 1 10495.28 11447.42 339.73 o 2 1 1 559.75 566.76 30.21 o 3 1 1 2760.65 2650.23 113.32 o 4 1 1 670.25 601.42 55.80 o 5 1 1 215.30 108.03 55.24 o -5 2 1 338.97 292.53 95.01 o -4 2 1 446.12 443.95 38.10 o -3 2 1 2595.69 2543.34 80.97 o -2 2 1 2881.79 2895.96 80.33 o -1 2 1 33065.23 34214.92 848.85 o 0 2 1 3883.28 4197.37 96.94 o 1 2 1 31280.92 32628.34 760.92 o 2 2 1 2753.18 2701.89 91.39 o 3 2 1 2740.38 2652.96 93.96 o 4 2 1 426.97 412.20 56.35 o 5 2 1 345.28 349.65 57.54 o -5 3 1 225.61 289.75 138.84 o -4 3 1 367.26 414.16 46.44 o -3 3 1 4063.90 4047.30 120.34 o -2 3 1 1795.12 1766.62 55.98 o -1 3 1 8405.32 8668.96 225.66 o 0 3 1 4596.01 4916.55 105.40 o 1 3 1 8383.12 8760.69 201.40 o 2 3 1 1796.91 1758.14 54.51 o 3 3 1 4359.53 4289.47 119.89 o 4 3 1 361.50 406.06 61.30 o 5 3 1 232.47 294.37 57.67 o -5 4 1 95.87 64.28 71.51 o -4 4 1 61.70 -0.44 40.50 o -3 4 1 2928.73 2803.67 102.88 o -2 4 1 3315.84 3412.55 93.81 o -1 4 1 15711.38 16339.09 485.86 o 0 4 1 21708.45 22676.78 476.04 o 1 4 1 16293.53 16242.10 372.73 o 2 4 1 3152.26 3187.45 81.61 o 3 4 1 2824.45 2745.09 69.34 o 4 4 1 55.05 34.62 42.84 o 5 4 1 70.41 41.56 54.81 o -5 5 1 13.80 -31.51 73.10 o -4 5 1 347.65 324.75 48.81 o -3 5 1 224.21 193.99 25.14 o -2 5 1 737.03 714.84 26.40 o -1 5 1 16036.75 16205.76 483.91 o 0 5 1 970.30 975.16 25.47 o 1 5 1 16228.20 16163.05 371.12 o 2 5 1 680.40 647.59 26.61 o 3 5 1 188.74 188.96 27.10 o 4 5 1 320.95 302.69 51.11 o 5 5 1 13.92 18.39 59.08 o -5 6 1 95.73 81.29 119.00 o -4 6 1 47.76 89.10 50.94 o -3 6 1 1224.31 1299.12 66.54 o -2 6 1 824.15 825.02 29.07 o -1 6 1 1608.28 1758.66 61.97 o 0 6 1 441.61 445.56 16.27 o 1 6 1 1465.98 1539.01 43.92 o 2 6 1 795.81 768.40 29.15 o 3 6 1 1267.91 1382.14 57.51 o 4 6 1 43.63 46.89 46.76 o 5 6 1 84.12 27.02 89.86 o -5 7 1 9.70 -53.17 77.05 o -4 7 1 83.78 77.97 46.25 o -3 7 1 430.81 380.33 52.84 o -2 7 1 546.72 527.11 29.69 o -1 7 1 8537.74 8419.07 205.21 o 0 7 1 1865.70 1963.01 47.43 o 1 7 1 8664.47 8840.80 202.12 o 2 7 1 566.28 522.44 23.84 o 3 7 1 416.64 321.40 41.85 o 4 7 1 104.90 92.97 46.52 o 5 7 1 13.08 -25.95 80.14 o -4 8 1 157.66 155.03 48.70 o -3 8 1 1756.99 1787.47 82.87 o -2 8 1 2309.57 2304.62 76.15 o -1 8 1 4602.21 4344.49 113.52 o 0 8 1 16144.31 17159.57 364.00 o 1 8 1 5015.97 4779.89 111.67 o 2 8 1 2348.98 2355.15 75.87 o 3 8 1 1851.69 1907.13 86.83 o 4 8 1 166.39 182.47 53.16 o -4 9 1 42.81 61.26 50.71 o -3 9 1 799.09 783.71 59.73 o -2 9 1 1812.69 1856.72 73.66 o -1 9 1 8711.69 8415.46 190.73 o 0 9 1 11916.92 12334.77 264.58 o 1 9 1 9576.35 9250.18 207.53 o 2 9 1 1575.64 1578.22 71.71 o 3 9 1 629.39 653.88 56.32 o 4 9 1 37.31 58.42 51.96 o -4 10 1 159.16 222.11 57.32 o -3 10 1 590.54 590.99 56.60 o -2 10 1 2115.22 2119.25 98.53 o -1 10 1 5353.98 5231.27 117.20 o 0 10 1 11.12 35.09 14.70 o 1 10 1 5198.03 5146.30 127.30 o 2 10 1 1712.31 1679.79 67.29 o 3 10 1 704.98 697.90 56.39 o 4 10 1 127.88 146.80 59.21 o -4 11 1 153.97 223.34 62.22 o -3 11 1 689.14 747.11 59.48 o -2 11 1 157.49 171.96 38.76 o -1 11 1 101.34 93.06 22.78 o 0 11 1 1623.35 1732.37 48.95 o 1 11 1 183.93 204.29 20.08 o 2 11 1 208.17 191.40 38.46 o 3 11 1 677.62 672.80 61.19 o 4 11 1 151.53 144.97 59.54 o -4 12 1 23.03 -73.88 73.88 o -3 12 1 13.49 8.28 47.11 o -2 12 1 514.71 546.13 74.78 o -1 12 1 1988.07 1928.80 62.29 o 0 12 1 2.35 -0.28 18.74 o 1 12 1 1949.67 1930.24 68.65 o 2 12 1 464.43 439.36 68.79 o 3 12 1 4.00 25.84 50.08 o 4 12 1 37.63 31.32 64.93 o -4 13 1 43.42 111.00 78.55 o -3 13 1 563.38 577.79 64.19 o -2 13 1 412.80 464.64 50.48 o -1 13 1 1231.51 1222.86 48.68 o 0 13 1 2058.58 2062.34 59.06 o 1 13 1 1182.79 1297.68 57.93 o 2 13 1 426.70 477.20 50.64 o 3 13 1 571.51 635.78 65.11 o 4 13 1 39.84 32.56 63.78 o -3 14 1 849.11 798.96 79.11 o -2 14 1 1225.07 1256.53 77.19 o -1 14 1 1907.02 1834.62 75.93 o 0 14 1 21.92 -3.52 22.95 o 1 14 1 1947.07 2023.93 74.27 o 2 14 1 1212.14 1189.94 75.96 o 3 14 1 872.57 899.51 70.24 o -3 15 1 758.62 736.19 73.19 o -2 15 1 432.87 431.08 76.44 o -1 15 1 649.64 690.35 63.06 o 0 15 1 1480.96 1516.21 65.84 o 1 15 1 662.72 778.50 48.64 o 2 15 1 390.19 321.76 60.81 o 3 15 1 766.33 745.61 71.54 o -3 16 1 86.07 62.03 60.56 o -2 16 1 513.93 536.86 60.67 o -1 16 1 868.48 916.99 55.86 o 0 16 1 293.92 263.21 41.43 o 1 16 1 759.53 742.43 61.70 o 2 16 1 603.97 509.94 84.29 o 3 16 1 126.36 254.44 63.66 o -3 17 1 140.33 82.52 65.03 o -2 17 1 107.47 184.60 56.38 o -1 17 1 274.32 304.38 54.90 o 0 17 1 282.61 290.46 45.29 o 1 17 1 270.41 393.49 64.22 o 2 17 1 124.17 155.03 55.04 o 3 17 1 153.49 80.46 62.63 o -2 18 1 131.43 210.90 59.88 o -1 18 1 35.32 -37.86 64.66 o 0 18 1 396.26 427.77 62.99 o 1 18 1 45.11 14.93 65.99 o 2 18 1 127.96 146.14 59.40 o -2 19 1 24.28 0.78 62.34 o -1 19 1 384.13 326.21 73.71 o 0 19 1 222.52 159.64 120.51 o 1 19 1 377.22 276.73 73.57 o 2 19 1 20.43 -46.48 73.52 o -1 20 1 412.83 496.31 83.28 o 0 20 1 31.40 -25.13 79.96 o 1 20 1 467.26 320.86 79.68 o 1 0 2 302.26 287.08 19.68 o 2 0 2 228.72 220.59 21.27 o 3 0 2 770.44 757.76 50.82 o 4 0 2 1120.06 1192.14 74.28 o 5 0 2 14.87 -10.06 55.36 o -4 1 2 916.23 903.51 47.58 o -3 1 2 36.72 34.86 26.00 o -2 1 2 9039.93 9153.75 346.79 o -1 1 2 6208.28 6541.16 331.86 o 0 1 2 208.58 190.53 23.09 o 2 1 2 9656.68 9665.84 282.85 o 3 1 2 62.33 45.82 30.85 o 4 1 2 1026.21 999.80 56.32 o 5 1 2 92.11 51.16 62.95 o -5 2 2 40.95 4.54 82.77 o -4 2 2 314.69 315.30 43.83 o -3 2 2 758.37 746.78 37.83 o -2 2 2 5340.99 5600.95 152.68 o -1 2 2 18623.80 19686.16 503.93 o 0 2 2 567.71 569.80 15.66 o 1 2 2 18609.84 19784.68 451.86 o 2 2 2 5465.65 5785.93 173.94 o 3 2 2 907.43 941.75 39.98 o 4 2 2 316.01 314.94 35.44 o 5 2 2 34.80 72.45 53.94 o -5 3 2 167.06 -2.95 84.71 o -4 3 2 174.23 160.54 41.08 o -3 3 2 1851.89 1808.67 77.20 o -2 3 2 1290.60 1321.51 53.72 o -1 3 2 11301.24 11839.24 308.00 o 0 3 2 1594.53 1670.09 38.03 o 1 3 2 11521.42 12083.47 275.79 o 2 3 2 1353.99 1378.70 39.75 o 3 3 2 1957.30 1937.84 57.19 o 4 3 2 164.75 215.81 40.52 o 5 3 2 172.45 136.18 55.94 o -5 4 2 60.32 107.11 70.48 o -4 4 2 552.39 563.66 52.31 o -3 4 2 510.50 509.79 41.32 o -2 4 2 3125.52 3255.81 100.24 o -1 4 2 2025.44 2168.67 63.19 o 0 4 2 6162.35 6504.10 138.73 o 1 4 2 2274.59 2367.52 72.39 o 2 4 2 3721.95 3829.90 89.27 o 3 4 2 515.69 538.20 27.70 o 4 4 2 531.47 482.11 55.98 o 5 4 2 70.34 43.50 56.34 o -5 5 2 80.36 143.11 76.16 o -4 5 2 143.97 159.78 45.76 o -3 5 2 160.56 147.32 34.64 o -2 5 2 14019.95 13559.70 358.37 o -1 5 2 764.64 744.90 28.15 o 0 5 2 29475.38 30453.38 639.18 o 1 5 2 856.52 837.84 31.42 o 2 5 2 14036.26 14031.84 359.58 o 3 5 2 207.01 213.64 23.56 o 4 5 2 156.97 100.05 62.84 o 5 5 2 91.73 26.17 57.36 o -5 6 2 36.22 75.38 78.27 o -4 6 2 552.30 464.06 54.34 o -3 6 2 39.24 50.50 31.29 o -2 6 2 425.81 433.30 27.25 o -1 6 2 2906.61 2922.56 73.40 o 0 6 2 15404.48 15855.15 335.31 o 1 6 2 2875.28 2828.70 72.04 o 2 6 2 409.41 413.66 26.14 o 3 6 2 65.95 85.47 29.52 o 4 6 2 486.59 444.43 55.96 o 5 6 2 41.26 48.88 74.24 o -5 7 2 118.82 -90.19 122.60 o -4 7 2 62.27 83.09 45.57 o -3 7 2 2235.80 2171.18 90.31 o -2 7 2 3743.88 3753.52 107.67 o -1 7 2 2796.84 2904.14 76.30 o 0 7 2 3660.56 3801.68 85.34 o 1 7 2 2901.93 3047.48 75.46 o 2 7 2 3888.57 3736.04 95.21 o 3 7 2 2262.42 2177.39 78.92 o 4 7 2 72.58 74.88 48.14 o 5 7 2 82.61 86.99 139.17 o -4 8 2 28.68 39.33 49.63 o -3 8 2 1368.47 1218.65 74.98 o -2 8 2 1470.85 1482.91 55.07 o -1 8 2 3614.57 3641.97 94.89 o 0 8 2 172.65 154.48 13.51 o 1 8 2 3857.41 3827.91 93.25 o 2 8 2 1547.23 1501.83 46.96 o 3 8 2 1228.55 1163.20 65.46 o 4 8 2 39.30 -25.78 47.63 o -4 9 2 7.47 48.75 53.09 o -3 9 2 415.13 387.08 50.03 o -2 9 2 573.23 515.46 42.10 o -1 9 2 6267.97 6282.05 152.48 o 0 9 2 4405.32 4233.31 96.27 o 1 9 2 6229.48 6162.75 149.81 o 2 9 2 544.13 580.04 62.87 o 3 9 2 520.92 537.76 50.09 o 4 9 2 11.11 20.85 55.22 o -4 10 2 371.09 440.20 61.63 o -3 10 2 106.04 77.26 77.14 o -2 10 2 578.72 561.36 45.45 o -1 10 2 452.51 487.47 35.53 o 0 10 2 3236.55 3237.88 77.01 o 1 10 2 441.63 489.31 24.77 o 2 10 2 640.60 681.17 39.26 o 3 10 2 81.67 29.19 62.78 o 4 10 2 364.40 308.33 61.39 o -4 11 2 308.14 382.88 84.70 o -3 11 2 310.67 352.11 52.68 o -2 11 2 5909.23 5707.04 179.66 o -1 11 2 562.46 562.15 30.97 o 0 11 2 317.24 321.13 21.76 o 1 11 2 671.67 689.34 29.90 o 2 11 2 5398.91 5002.34 152.77 o 3 11 2 322.84 277.91 77.92 o 4 11 2 333.01 292.70 61.51 o -4 12 2 328.36 281.06 86.04 o -3 12 2 570.45 604.97 60.53 o -2 12 2 666.65 635.37 53.36 o -1 12 2 3627.14 3516.46 96.92 o 0 12 2 5165.96 5342.40 122.87 o 1 12 2 3677.97 3615.54 107.51 o 2 12 2 681.44 687.01 52.22 o 3 12 2 631.95 650.47 63.47 o 4 12 2 329.82 369.38 69.30 o -4 13 2 48.03 15.60 83.00 o -3 13 2 389.45 367.85 56.87 o -2 13 2 1263.39 1303.79 69.75 o -1 13 2 3628.00 3767.93 100.76 o 0 13 2 167.32 165.59 23.13 o 1 13 2 3362.09 3412.86 109.04 o 2 13 2 1321.76 1268.63 83.12 o 3 13 2 407.84 413.26 64.20 o 4 13 2 62.90 62.66 63.82 o -3 14 2 180.36 224.03 56.49 o -2 14 2 369.33 385.57 69.62 o -1 14 2 784.55 803.39 49.01 o 0 14 2 75.34 48.51 23.59 o 1 14 2 743.55 749.46 45.26 o 2 14 2 342.18 264.37 48.07 o 3 14 2 216.33 340.96 60.59 o -3 15 2 189.90 191.58 60.30 o -2 15 2 997.65 949.49 99.14 o -1 15 2 9.67 -35.04 35.04 o 0 15 2 114.37 93.37 36.27 o 1 15 2 19.92 -2.22 34.83 o 2 15 2 943.07 909.87 65.69 o 3 15 2 198.64 143.07 87.76 o -3 16 2 4.42 -21.20 60.43 o -2 16 2 353.56 430.14 59.06 o -1 16 2 26.36 -5.42 41.13 o 0 16 2 1150.14 1189.96 60.22 o 1 16 2 20.78 -19.93 43.25 o 2 16 2 372.32 377.42 55.95 o 3 16 2 4.95 -5.08 60.18 o -3 17 2 19.95 3.18 63.16 o -2 17 2 878.71 902.03 73.86 o -1 17 2 795.08 885.84 63.78 o 0 17 2 1378.19 1489.77 70.65 o 1 17 2 808.67 788.76 172.16 o 2 17 2 945.47 1021.24 74.86 o 3 17 2 24.83 26.60 69.11 o -2 18 2 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