#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181183 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226266.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_2226266_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; (E)-4-Bromo-2-[(2-hydroxyphenyl)iminiomethyl]phenolate ; _journal_coeditor_code RZ2436 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1262 _journal_page_last o1263 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.144 _cell_angle_gamma 90.000 _cell_length_a 4.6387 _cell_length_b 18.9379 _cell_length_c 6.2270 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file rz2436Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' taher89a in P2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.87 _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' 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 0 -26 0 229.57 252.44 16.00 o 1 -26 0 505.07 509.62 29.57 o 1 -25 0 57.75 56.91 5.53 o 2 -25 0 50.00 44.14 5.26 o 0 -24 0 369.18 383.64 21.82 o 1 -24 0 256.79 269.28 11.37 o 2 -24 0 269.16 263.59 11.11 o 1 -23 0 5.15 6.71 3.61 o 2 -23 0 40.19 45.67 4.96 o 3 -23 0 7.92 6.05 4.06 o 0 -22 0 931.70 983.22 35.14 o 1 -22 0 241.14 242.10 9.96 o 2 -22 0 562.35 562.15 18.72 o 3 -22 0 366.34 389.74 14.87 o 1 -21 0 116.20 116.20 6.64 o 2 -21 0 6.58 8.07 3.39 o 3 -21 0 43.65 44.35 4.45 o 4 -21 0 32.76 36.53 6.46 o 0 -20 0 1396.11 1386.15 52.78 o 1 -20 0 745.99 729.10 22.39 o 2 -20 0 363.41 373.84 13.67 o 3 -20 0 496.75 475.38 13.93 o 4 -20 0 175.16 184.72 9.32 o 1 -19 0 8.18 7.90 2.52 o 2 -19 0 1.91 4.61 2.67 o 3 -19 0 38.12 42.52 4.07 o 4 -19 0 15.85 15.12 4.30 o 0 -18 0 527.65 536.49 17.14 o 1 -18 0 207.44 207.75 7.01 o 2 -18 0 917.32 882.27 27.09 o 3 -18 0 567.49 542.03 15.46 o 4 -18 0 508.29 517.34 17.75 o 1 -17 0 310.37 310.81 9.45 o 2 -17 0 76.25 80.84 4.70 o 3 -17 0 34.97 36.97 4.35 o 4 -17 0 37.81 47.64 5.90 o 0 -16 0 1377.39 1288.12 47.98 o 1 -16 0 2666.32 2606.61 57.92 o 2 -16 0 415.45 410.77 11.47 o 3 -16 0 436.00 419.80 17.94 o 4 -16 0 135.31 130.57 8.55 o 5 -16 0 502.54 518.19 30.04 o 1 -15 0 30.53 31.27 2.42 o 2 -15 0 40.46 41.12 3.19 o 3 -15 0 2.71 2.54 3.08 o 4 -15 0 12.88 13.34 3.91 o 5 -15 0 45.36 45.47 9.81 o 0 -14 0 1578.94 1524.28 53.54 o 1 -14 0 1319.65 1326.55 29.36 o 2 -14 0 1018.57 951.64 24.76 o 3 -14 0 584.30 572.90 22.36 o 4 -14 0 722.40 720.85 28.07 o 5 -14 0 190.86 184.15 15.75 o 1 -13 0 6.21 9.87 1.60 o 2 -13 0 356.68 334.16 11.13 o 3 -13 0 2.09 3.05 2.77 o 4 -13 0 76.71 77.92 5.96 o 5 -13 0 30.99 35.15 8.72 o 0 -12 0 2397.91 2348.54 81.87 o 1 -12 0 1638.81 1581.23 39.44 o 2 -12 0 1869.69 1773.28 61.32 o 3 -12 0 552.11 539.00 21.22 o 4 -12 0 430.32 420.42 15.51 o 5 -12 0 185.79 187.42 15.96 o 1 -11 0 27.02 26.98 2.23 o 2 -11 0 26.79 22.05 3.11 o 3 -11 0 102.85 97.17 5.99 o 4 -11 0 10.11 8.65 2.76 o 5 -11 0 35.00 39.53 8.71 o 0 -10 0 1844.11 1813.66 89.37 o 1 -10 0 1182.17 1111.38 27.27 o 2 -10 0 1484.03 1493.24 54.30 o 3 -10 0 1850.16 1774.23 62.81 o 4 -10 0 1178.14 1146.38 34.87 o 5 -10 0 340.66 361.79 22.92 o 6 -10 0 102.17 97.99 12.74 o 1 -9 0 21.41 23.13 2.21 o 2 -9 0 53.99 65.37 3.18 o 3 -9 0 35.32 41.49 2.41 o 4 -9 0 42.44 44.68 4.72 o 5 -9 0 11.83 13.57 7.11 o 6 -9 0 72.98 82.54 11.89 o 0 -8 0 3167.94 3068.34 155.04 o 1 -8 0 2294.54 2224.88 54.25 o 2 -8 0 1486.84 1548.04 43.10 o 3 -8 0 768.76 756.51 19.31 o 4 -8 0 317.99 327.38 13.99 o 5 -8 0 499.95 505.98 20.57 o 6 -8 0 344.74 348.39 23.88 o 1 -7 0 90.77 90.01 2.87 o 2 -7 0 77.94 87.93 4.97 o 3 -7 0 12.89 13.77 1.50 o 4 -7 0 39.21 38.96 4.54 o 5 -7 0 65.54 66.44 6.56 o 0 -6 0 892.87 945.60 34.49 o 1 -6 0 2390.12 2366.18 57.79 o 2 -6 0 2288.67 2304.87 55.89 o 3 -6 0 1841.08 1814.96 43.89 o 4 -6 0 1210.79 1258.89 45.55 o 5 -6 0 715.83 724.86 27.89 o 6 -6 0 97.98 121.18 14.96 o 1 -5 0 927.60 975.50 24.58 o 2 -5 0 231.95 257.49 6.92 o 3 -5 0 56.68 58.15 4.15 o 4 -5 0 64.38 62.44 6.13 o 5 -5 0 9.31 10.88 4.31 o 6 -5 0 5.36 6.04 7.53 o 0 -4 0 1703.39 1673.77 57.56 o 1 -4 0 10144.13 9832.70 274.12 o 2 -4 0 1810.14 1765.02 50.21 o 3 -4 0 1107.14 1118.84 31.25 o 4 -4 0 1135.36 1155.93 28.74 o 5 -4 0 167.10 175.48 10.31 o 6 -4 0 272.01 315.12 23.73 o 1 -3 0 1826.65 1916.92 52.80 o 2 -3 0 245.89 271.31 7.07 o 3 -3 0 56.87 59.85 4.26 o 4 -3 0 81.26 83.30 3.86 o 5 -3 0 52.77 49.66 4.28 o 6 -3 0 0.34 2.57 3.49 o 0 -2 0 55.89 59.58 4.96 o 1 -2 0 3491.40 3454.68 83.13 o 2 -2 0 2446.73 2366.62 84.92 o 3 -2 0 3096.48 3102.67 101.53 o 4 -2 0 846.46 834.83 25.17 o 5 -2 0 688.82 714.77 22.16 o 6 -2 0 248.67 266.00 10.24 o 1 -1 0 1385.26 1426.16 39.38 o 2 -1 0 191.45 214.66 8.26 o 3 -1 0 259.97 291.90 11.49 o 4 -1 0 42.29 47.90 3.75 o 5 -1 0 23.11 26.84 4.71 o 6 -1 0 97.36 98.71 5.58 o 1 0 0 2169.39 2171.05 59.55 o 2 0 0 3858.14 3951.64 128.83 o 3 0 0 75.42 61.53 3.54 o 4 0 0 529.66 524.45 16.37 o 5 0 0 473.61 503.04 20.57 o 6 0 0 336.14 349.48 12.36 o 1 1 0 1404.12 1432.11 40.49 o 2 1 0 200.48 219.73 6.69 o 3 1 0 281.46 306.87 11.50 o 4 1 0 33.46 33.74 3.12 o 5 1 0 17.55 17.77 3.09 o 6 1 0 111.59 110.95 15.66 o 1 2 0 3424.38 3368.73 114.68 o 2 2 0 2425.49 2302.77 88.67 o 3 2 0 3052.71 3101.66 86.20 o 4 2 0 889.05 880.69 25.80 o 5 2 0 699.51 711.83 27.96 o 6 2 0 236.37 259.01 21.89 o 1 3 0 1847.25 1862.99 66.89 o 2 3 0 241.72 256.19 8.24 o 3 3 0 65.78 66.54 2.46 o 4 3 0 71.00 70.26 4.55 o 5 3 0 50.52 47.14 8.91 o 6 3 0 0.98 6.16 8.32 o 0 4 0 1784.06 1691.85 85.73 o 1 4 0 10998.64 10151.85 356.02 o 2 4 0 1637.47 1499.94 76.87 o 3 4 0 1076.49 1093.35 47.20 o 4 4 0 1013.69 1068.76 54.09 o 5 4 0 222.55 213.46 17.47 o 6 4 0 245.88 275.93 23.09 o 1 5 0 915.91 968.97 50.51 o 2 5 0 235.38 231.05 22.14 o 3 5 0 51.64 50.08 5.22 o 4 5 0 77.42 75.47 4.11 o 5 5 0 6.33 7.76 6.39 o 6 5 0 3.68 1.50 7.90 o 0 6 0 1057.50 1080.90 51.65 o 1 6 0 2096.74 2034.20 112.23 o 2 6 0 2405.39 2287.90 82.82 o 3 6 0 1817.84 1663.44 88.60 o 4 6 0 1266.74 1322.80 66.75 o 6 6 0 109.79 118.18 16.59 o 1 7 0 89.08 92.47 6.93 o 2 7 0 82.17 93.52 5.07 o 3 7 0 8.65 8.79 1.76 o 4 7 0 38.69 33.99 3.53 o 5 7 0 73.72 73.20 7.03 o 6 7 0 15.28 18.21 4.50 o 0 8 0 3128.29 2994.38 154.82 o 1 8 0 2276.66 2226.98 80.80 o 2 8 0 1542.15 1477.71 54.79 o 3 8 0 760.27 703.25 38.99 o 4 8 0 306.01 322.59 13.32 o 5 8 0 486.36 491.94 27.66 o 6 8 0 368.43 389.75 17.84 o 1 9 0 19.58 21.07 2.63 o 2 9 0 51.14 55.99 3.55 o 3 9 0 29.28 33.78 3.73 o 4 9 0 34.70 35.04 3.68 o 5 9 0 7.63 6.00 2.68 o 6 9 0 66.68 72.84 7.82 o 0 10 0 1830.83 1804.41 94.14 o 1 10 0 1030.25 1033.54 40.61 o 2 10 0 1454.74 1425.75 76.22 o 3 10 0 1879.97 1813.69 65.84 o 4 10 0 1266.12 1240.21 44.29 o 5 10 0 341.94 368.01 15.30 o 6 10 0 116.29 120.38 9.81 o 1 11 0 24.85 24.83 2.38 o 2 11 0 22.01 18.05 2.88 o 3 11 0 106.78 98.06 8.70 o 4 11 0 6.75 7.04 2.95 o 5 11 0 34.54 38.44 4.44 o 0 12 0 2332.53 2372.31 122.12 o 1 12 0 1644.73 1582.06 46.55 o 2 12 0 1822.74 1715.35 63.94 o 3 12 0 586.05 564.51 22.17 o 4 12 0 328.07 317.45 15.58 o 5 12 0 229.52 231.69 11.20 o 1 13 0 6.96 9.71 2.13 o 2 13 0 352.14 339.51 14.68 o 3 13 0 0.79 1.10 2.70 o 4 13 0 88.79 86.12 6.78 o 5 13 0 38.40 39.83 6.04 o 0 14 0 1512.27 1492.27 79.98 o 1 14 0 1275.24 1274.86 39.07 o 2 14 0 1119.66 1046.44 37.85 o 3 14 0 598.18 579.31 23.51 o 4 14 0 777.85 757.15 29.49 o 5 14 0 181.41 185.77 10.67 o 1 15 0 27.97 27.56 3.05 o 2 15 0 45.87 46.27 5.00 o 3 15 0 4.86 5.18 3.34 o 4 15 0 16.14 19.19 4.32 o 5 15 0 35.63 39.86 5.68 o 0 16 0 1300.86 1296.61 69.71 o 1 16 0 2818.83 2802.48 78.23 o 2 16 0 329.98 318.80 16.41 o 3 16 0 443.15 439.47 18.93 o 4 16 0 141.05 135.74 9.14 o 5 16 0 451.28 469.98 21.15 o 1 17 0 319.55 314.70 11.54 o 2 17 0 81.62 85.59 7.31 o 3 17 0 40.09 41.33 5.40 o 4 17 0 27.91 31.91 5.54 o 5 17 0 10.61 11.14 5.05 o 1 18 0 183.42 182.26 8.65 o 2 18 0 938.40 920.42 35.93 o 3 18 0 548.60 530.14 26.46 o 4 18 0 482.73 499.52 22.65 o 1 19 0 6.67 9.58 3.09 o 2 19 0 0.85 3.28 3.86 o 3 19 0 38.55 39.12 5.90 o 4 19 0 14.04 17.91 5.30 o 1 20 0 697.20 687.42 27.95 o 2 20 0 388.10 406.25 18.53 o 3 20 0 416.82 402.99 20.40 o 4 20 0 157.14 159.79 11.60 o 1 21 0 111.26 121.03 12.65 o 2 21 0 4.33 4.47 4.53 o 3 21 0 36.08 41.32 6.56 o 4 21 0 36.65 40.58 6.85 o 1 22 0 231.20 233.47 17.11 o 2 22 0 543.40 560.60 25.14 o 3 22 0 438.85 450.46 20.99 o 1 23 0 6.28 6.25 6.23 o 2 23 0 41.53 45.80 10.00 o 3 23 0 7.69 2.96 5.36 o 1 24 0 302.79 317.28 20.14 o 2 24 0 257.66 263.63 22.20 o 1 25 0 56.97 61.26 8.99 o 0 26 0 203.76 239.68 20.09 o 1 26 0 482.70 524.53 29.94 o -1 -26 1 25.56 24.16 6.92 o 0 -26 1 164.56 186.36 13.74 o 1 -26 1 160.07 169.68 10.25 o -2 -25 1 155.82 156.59 8.69 o -1 -25 1 28.83 27.00 4.51 o 0 -25 1 208.50 219.54 11.38 o 1 -25 1 78.08 99.18 8.23 o 2 -25 1 398.03 421.23 19.33 o -2 -24 1 141.34 138.46 8.09 o -1 -24 1 526.40 540.48 19.05 o 0 -24 1 110.62 117.54 6.56 o 1 -24 1 143.19 135.76 9.28 o 2 -24 1 101.99 101.51 7.27 o -3 -23 1 176.53 197.28 9.71 o -2 -23 1 182.75 197.03 9.40 o -1 -23 1 518.82 530.98 17.83 o 0 -23 1 98.62 105.93 6.40 o 1 -23 1 309.86 309.39 12.26 o 2 -23 1 48.47 45.89 5.17 o 3 -23 1 170.80 171.24 10.96 o -3 -22 1 91.69 88.09 6.11 o -2 -22 1 233.36 244.56 10.41 o -1 -22 1 226.80 229.76 8.41 o 0 -22 1 326.77 343.80 12.05 o 1 -22 1 271.01 281.62 11.12 o 2 -22 1 236.12 229.23 9.94 o 3 -22 1 125.06 130.94 7.61 o -3 -21 1 314.27 324.32 10.93 o -2 -21 1 234.13 234.78 9.94 o -1 -21 1 316.16 320.26 10.37 o 0 -21 1 96.11 102.60 5.10 o 1 -21 1 254.00 259.52 10.21 o 2 -21 1 188.75 183.98 8.51 o 3 -21 1 157.43 153.30 8.11 o -4 -20 1 144.37 154.34 10.71 o -3 -20 1 83.27 88.45 5.69 o -2 -20 1 273.56 270.97 10.63 o -1 -20 1 219.81 219.57 7.82 o 0 -20 1 509.83 521.76 12.94 o 1 -20 1 307.25 300.47 11.34 o 2 -20 1 333.38 331.94 11.99 o 3 -20 1 191.37 196.93 8.16 o 4 -20 1 205.17 215.81 12.46 o -4 -19 1 124.31 116.26 7.51 o -3 -19 1 303.59 312.94 12.37 o -2 -19 1 391.36 404.59 13.46 o -1 -19 1 623.74 644.31 17.00 o 0 -19 1 861.59 883.33 18.95 o 1 -19 1 185.35 175.10 8.01 o 2 -19 1 117.02 108.83 6.40 o 3 -19 1 123.94 123.31 6.35 o 4 -19 1 177.11 181.83 10.66 o -4 -18 1 98.01 96.02 6.81 o -3 -18 1 283.67 281.56 11.36 o -2 -18 1 262.73 255.53 8.79 o -1 -18 1 835.63 822.78 21.00 o 0 -18 1 379.93 380.83 9.15 o 1 -18 1 729.23 701.53 30.40 o 2 -18 1 254.16 248.16 8.64 o 3 -18 1 363.83 367.95 13.08 o 4 -18 1 108.10 108.11 8.68 o -4 -17 1 256.34 250.81 12.66 o -3 -17 1 216.86 213.89 8.90 o -2 -17 1 463.87 448.02 11.62 o -1 -17 1 123.27 117.66 5.12 o 0 -17 1 581.05 598.67 13.20 o 1 -17 1 518.06 523.42 13.96 o 2 -17 1 800.23 800.54 24.24 o 3 -17 1 247.00 242.67 9.57 o 4 -17 1 88.89 85.48 7.66 o -5 -16 1 63.81 64.10 10.39 o -4 -16 1 123.32 126.25 6.95 o -3 -16 1 288.91 279.09 10.72 o -2 -16 1 318.95 312.01 8.75 o -1 -16 1 240.66 243.91 8.30 o 0 -16 1 714.64 698.24 15.18 o 1 -16 1 425.27 410.99 15.59 o 2 -16 1 506.01 519.64 16.38 o 3 -16 1 342.61 331.55 14.22 o 4 -16 1 318.79 320.38 14.41 o 5 -16 1 198.92 224.31 11.71 o -5 -15 1 83.70 93.73 8.87 o -4 -15 1 279.14 295.69 11.24 o -3 -15 1 351.81 353.55 12.63 o -2 -15 1 818.60 793.74 18.46 o -1 -15 1 469.38 463.57 12.03 o 0 -15 1 648.25 639.15 13.79 o 1 -15 1 414.09 403.03 9.45 o 2 -15 1 252.09 242.50 9.37 o 3 -15 1 184.28 186.12 10.23 o 4 -15 1 191.96 181.91 10.37 o 5 -15 1 116.02 125.48 11.71 o -5 -14 1 237.13 224.31 18.31 o -4 -14 1 355.69 353.25 19.57 o -3 -14 1 395.17 382.18 13.52 o -2 -14 1 712.14 680.47 15.88 o -1 -14 1 238.63 233.58 6.40 o 0 -14 1 492.95 495.42 11.94 o 1 -14 1 265.68 256.15 6.48 o 2 -14 1 859.14 823.05 24.80 o 3 -14 1 775.03 732.21 27.18 o 4 -14 1 148.37 148.51 8.63 o 5 -14 1 250.11 248.59 19.22 o -5 -13 1 281.82 282.85 19.27 o -4 -13 1 229.42 225.04 10.72 o -3 -13 1 286.64 271.74 12.34 o -2 -13 1 721.73 692.77 18.36 o -1 -13 1 1288.48 1261.22 28.38 o 0 -13 1 755.62 744.94 17.65 o 1 -13 1 1595.29 1635.66 32.24 o 2 -13 1 537.63 510.37 15.21 o 3 -13 1 518.09 456.35 23.07 o 4 -13 1 398.07 381.25 16.37 o 5 -13 1 162.48 153.82 14.15 o -5 -12 1 102.91 102.86 11.43 o -4 -12 1 247.45 244.31 10.42 o -3 -12 1 694.05 685.71 20.59 o -2 -12 1 494.85 485.08 14.01 o -1 -12 1 1070.44 1045.32 26.79 o 0 -12 1 445.79 424.04 9.66 o 1 -12 1 1482.53 1496.94 31.99 o 2 -12 1 580.02 439.64 96.25 o 3 -12 1 205.64 207.63 10.98 o 4 -12 1 476.67 472.03 19.02 o 5 -12 1 182.84 172.74 14.04 o -5 -11 1 172.21 173.82 15.33 o -4 -11 1 358.15 356.96 21.70 o -3 -11 1 512.35 506.22 16.54 o -2 -11 1 758.47 729.38 18.33 o -1 -11 1 815.00 789.67 20.03 o 0 -11 1 883.95 869.60 17.89 o 1 -11 1 469.08 430.12 14.68 o 2 -11 1 730.84 694.06 39.24 o 3 -11 1 303.26 297.73 13.86 o 4 -11 1 194.68 194.27 9.28 o 5 -11 1 196.48 194.46 10.92 o -6 -10 1 107.35 115.36 13.92 o -5 -10 1 170.75 168.11 14.21 o -4 -10 1 375.65 382.61 22.62 o -3 -10 1 212.66 215.28 9.56 o -2 -10 1 480.52 472.97 13.12 o -1 -10 1 896.93 833.41 22.03 o 0 -10 1 1068.80 1100.50 28.02 o 1 -10 1 1628.83 1656.52 40.34 o 2 -10 1 802.92 751.08 25.55 o 3 -10 1 560.45 558.28 22.21 o 4 -10 1 480.91 458.90 15.05 o 5 -10 1 229.98 232.39 12.46 o 6 -10 1 294.75 300.60 22.16 o -6 -9 1 50.61 43.03 10.25 o -5 -9 1 431.56 428.87 25.51 o -4 -9 1 206.60 195.74 13.63 o -3 -9 1 1880.31 1822.24 46.35 o -2 -9 1 187.75 191.71 11.94 o -1 -9 1 1359.67 1348.04 34.23 o 0 -9 1 945.13 927.19 25.84 o 1 -9 1 1518.40 1499.68 42.16 o 2 -9 1 731.46 726.91 16.82 o 3 -9 1 1277.01 1258.28 35.67 o 4 -9 1 154.24 144.14 6.23 o 5 -9 1 200.04 201.64 11.12 o 6 -9 1 10.87 8.98 7.86 o -6 -8 1 23.57 19.60 8.82 o -5 -8 1 73.41 87.44 10.97 o -3 -8 1 534.65 527.17 13.90 o -2 -8 1 3370.37 3207.33 118.58 o -1 -8 1 1691.18 1737.80 38.60 o 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