#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212199.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_2212199_Fobs loop_ _publ_author_name 'Tai, Xi-Shi' 'Yin, Jie' 'Feng, Yi-Min' _publ_section_title ; 4-Bromo-2-(1-naphthyliminomethyl)phenol ; _journal_coeditor_code HB2262 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o699 _journal_page_last o700 _journal_volume 63 _journal_year 2007 _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 90.238 _cell_angle_gamma 90.000 _cell_length_a 25.4672 _cell_length_b 4.3831 _cell_length_c 12.5868 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hb2262Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61121C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.39 _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 2 0 0 948.18 953.85 35.93 o 3 0 0 5906.12 5425.73 188.09 o 4 0 0 255.93 264.23 16.36 o 5 0 0 3092.79 3510.91 127.23 o 6 0 0 3.36 -6.04 8.88 o 7 0 0 54.07 96.59 15.32 o 8 0 0 1431.55 1436.37 62.82 o 9 0 0 1195.72 1149.14 54.85 o 10 0 0 3618.11 3641.74 140.36 o 11 0 0 1408.66 1186.35 59.26 o 12 0 0 9193.99 9556.04 342.21 o 13 0 0 5222.72 5186.54 197.13 o 14 0 0 3894.85 3704.28 149.40 o 15 0 0 4578.72 4788.28 187.01 o 16 0 0 3659.96 3432.05 143.00 o 17 0 0 3074.62 2844.98 126.27 o 18 0 0 1316.75 1300.22 74.70 o 19 0 0 649.67 720.67 56.25 o 20 0 0 25.72 62.18 32.53 o 21 0 0 97.10 129.95 38.65 o 22 0 0 198.61 170.92 44.65 o 23 0 0 1139.14 1073.32 74.82 o 24 0 0 2202.35 2576.07 128.95 o 25 0 0 900.79 956.09 74.58 o 26 0 0 285.68 331.29 55.61 o 27 0 0 323.44 430.07 61.46 o 28 0 0 439.79 510.89 67.38 o 29 0 0 347.96 469.08 71.98 o 30 0 0 136.74 89.62 51.69 o 1 1 0 1258.10 1369.74 27.77 o 2 1 0 148.13 167.40 6.63 o 3 1 0 7209.88 7546.05 137.31 o 4 1 0 28709.99 27307.90 486.21 o 5 1 0 3428.34 3745.44 71.10 o 6 1 0 1188.39 1229.80 26.85 o 7 1 0 1439.68 1595.00 33.95 o 8 1 0 5462.48 5574.27 104.99 o 9 1 0 1438.16 1613.64 41.46 o 10 1 0 884.58 859.77 27.19 o 11 1 0 2252.97 2175.91 54.45 o 12 1 0 6.50 -1.49 11.60 o 13 1 0 314.35 313.37 19.64 o 14 1 0 209.14 287.55 19.78 o 15 1 0 267.24 262.30 19.15 o 16 1 0 17.03 -16.03 12.56 o 17 1 0 346.29 397.06 71.74 o 18 1 0 1066.42 991.59 58.96 o 19 1 0 525.86 539.16 38.30 o 20 1 0 3507.94 3937.68 119.28 o 21 1 0 1324.92 1389.98 59.42 o 22 1 0 179.06 146.87 29.22 o 23 1 0 201.05 197.06 32.37 o 24 1 0 218.41 199.29 34.04 o 25 1 0 240.35 342.16 38.68 o 26 1 0 1.84 20.76 37.81 o 27 1 0 1.68 -24.09 27.74 o 28 1 0 23.68 1.21 30.83 o 29 1 0 4.62 1.20 32.99 o 0 2 0 220.46 231.64 14.95 o 1 2 0 329.34 316.18 12.31 o 2 2 0 652.57 530.09 16.19 o 3 2 0 0.73 -4.28 7.05 o 4 2 0 6.79 6.96 6.31 o 5 2 0 957.44 1031.47 25.84 o 6 2 0 14.39 4.17 9.31 o 7 2 0 989.79 1062.97 30.03 o 8 2 0 0.52 -13.48 9.12 o 9 2 0 22.47 2.12 9.99 o 10 2 0 147.67 152.56 12.53 o 11 2 0 57.41 109.29 12.62 o 12 2 0 162.11 211.65 30.58 o 13 2 0 89.39 120.00 13.59 o 14 2 0 24.57 12.23 16.54 o 15 2 0 6.05 -5.10 14.57 o 16 2 0 23.86 43.71 17.20 o 17 2 0 33.04 17.71 17.41 o 18 2 0 1.52 -3.21 16.37 o 19 2 0 484.71 520.27 45.07 o 20 2 0 97.00 103.25 27.79 o 21 2 0 44.44 41.03 26.58 o 22 2 0 16.51 23.04 24.55 o 23 2 0 182.65 208.86 34.58 o 24 2 0 7.78 41.19 46.49 o 25 2 0 11.20 -22.59 29.65 o 26 2 0 39.81 27.54 31.69 o 27 2 0 1.14 35.60 31.40 o 1 3 0 72.81 40.74 9.70 o 2 3 0 505.16 437.05 18.05 o 3 3 0 1355.64 1408.89 35.32 o 4 3 0 464.83 478.71 18.78 o 5 3 0 1847.58 1828.09 49.43 o 6 3 0 1721.54 1588.42 39.26 o 7 3 0 499.95 513.02 20.68 o 8 3 0 1104.66 999.15 29.38 o 9 3 0 384.51 405.97 19.26 o 10 3 0 664.04 598.87 23.02 o 11 3 0 570.47 555.65 22.76 o 12 3 0 4.53 5.87 13.11 o 13 3 0 26.78 38.02 13.88 o 14 3 0 0.18 0.96 15.08 o 15 3 0 10.77 6.68 19.61 o 16 3 0 61.79 45.10 19.09 o 17 3 0 281.75 343.43 35.61 o 18 3 0 428.76 480.48 42.77 o 19 3 0 343.05 489.89 47.65 o 20 3 0 503.12 543.30 59.82 o 21 3 0 425.73 612.56 66.78 o 22 3 0 272.80 295.88 55.49 o 23 3 0 71.16 29.77 41.45 o 24 3 0 48.38 25.81 46.81 o 0 4 0 597.81 675.29 68.70 o 1 4 0 1253.51 1274.19 65.41 o 2 4 0 520.47 603.10 54.39 o 3 4 0 93.90 139.81 35.71 o 4 4 0 366.89 441.08 46.55 o 5 4 0 40.76 63.12 30.39 o 6 4 0 0.45 4.04 29.72 o 7 4 0 2.52 -21.88 61.06 o 8 4 0 29.83 -16.47 27.99 o 9 4 0 260.44 257.13 42.15 o 10 4 0 201.39 224.75 62.18 o 11 4 0 81.21 86.34 32.94 o 12 4 0 49.96 44.29 57.61 o 13 4 0 398.87 341.69 71.46 o 14 4 0 710.62 752.88 94.78 o 15 4 0 157.01 226.42 67.38 o 16 4 0 286.58 201.05 68.58 o 17 4 0 151.47 176.25 70.38 o 18 4 0 67.14 26.13 66.30 o 19 4 0 45.84 -16.36 59.42 o 1 5 0 1.16 -51.89 37.32 o 2 5 0 2.25 -17.56 38.75 o 3 5 0 1.86 -15.51 38.80 o 4 5 0 129.57 58.34 38.77 o 5 5 0 39.08 -1.18 96.08 o 6 5 0 33.17 15.18 38.98 o 7 5 0 31.93 43.60 41.06 o 8 5 0 0.80 53.16 40.63 o -29 1 1 264.60 173.91 38.31 o -28 1 1 289.32 295.78 41.57 o -27 1 1 207.27 188.48 35.89 o -26 1 1 37.50 52.23 29.96 o -25 1 1 36.85 97.16 44.49 o -24 1 1 142.26 241.80 38.07 o -23 1 1 373.34 530.64 44.44 o -22 1 1 755.26 715.13 44.83 o -21 1 1 88.92 109.07 27.78 o -20 1 1 287.47 579.00 67.92 o -19 1 1 1116.97 1013.44 77.40 o -18 1 1 909.96 777.13 40.80 o -17 1 1 2786.81 2598.47 83.39 o -16 1 1 1369.30 1197.20 39.41 o -15 1 1 1208.07 1078.34 36.34 o -14 1 1 609.38 537.22 27.10 o -13 1 1 1395.62 1393.46 41.01 o -11 1 1 161.47 439.41 50.36 o -10 1 1 85.39 448.42 38.31 o -9 1 1 2266.61 2658.85 62.80 o -8 1 1 2193.57 2623.84 61.22 o -7 1 1 1682.66 1883.39 39.63 o -6 1 1 2987.32 2648.49 52.42 o -5 1 1 17285.77 16497.28 363.77 o -4 1 1 22607.38 20874.92 597.18 o -3 1 1 15934.01 14480.19 385.76 o -1 1 1 1033.62 1478.87 37.61 o 0 1 1 1203.06 1344.44 33.27 o 1 1 1 6469.61 6047.67 110.40 o 2 1 1 3030.73 2916.77 56.39 o 6 1 1 784.76 992.40 25.27 o 7 1 1 4318.22 4061.63 77.66 o 8 1 1 6303.31 5941.64 126.80 o 9 1 1 4408.79 3896.56 152.17 o 10 1 1 3044.02 2721.87 63.87 o 11 1 1 2493.68 2310.65 66.20 o 12 1 1 5556.33 4980.95 110.65 o 13 1 1 944.81 861.82 42.83 o 14 1 1 1193.11 1061.27 33.87 o 17 1 1 196.64 451.81 32.67 o 18 1 1 54.25 189.30 48.39 o 19 1 1 547.33 559.99 77.34 o 20 1 1 2375.80 2295.15 78.80 o 21 1 1 167.04 208.03 41.59 o 22 1 1 535.02 606.36 45.04 o 23 1 1 459.68 562.86 44.18 o 24 1 1 220.66 254.30 35.48 o 25 1 1 356.28 335.49 84.30 o 26 1 1 326.67 280.58 38.73 o 27 1 1 175.09 194.30 58.94 o 28 1 1 42.32 76.78 69.18 o 29 1 1 2.09 -21.99 31.13 o -27 2 1 364.75 267.91 40.64 o -26 2 1 395.71 338.27 41.80 o -25 2 1 757.45 658.52 48.74 o -24 2 1 592.06 565.76 47.02 o -23 2 1 614.58 607.42 46.65 o -22 2 1 332.89 395.53 59.20 o -21 2 1 621.77 596.38 42.35 o -20 2 1 5.00 15.25 23.56 o -19 2 1 133.83 179.65 45.67 o -18 2 1 37.53 66.49 19.35 o -15 2 1 923.27 1031.21 40.63 o -14 2 1 1418.91 1391.64 43.63 o -13 2 1 2854.19 2633.37 67.47 o -12 2 1 2920.54 3006.19 64.22 o -11 2 1 2908.62 2670.92 57.92 o -10 2 1 2502.85 2160.61 48.18 o -9 2 1 5863.53 5445.25 105.78 o -8 2 1 8876.82 8511.04 177.55 o -7 2 1 2864.28 2894.49 60.08 o -6 2 1 704.64 768.13 21.74 o -5 2 1 2058.78 2415.65 50.57 o -4 2 1 1219.93 1608.39 44.02 o -3 2 1 383.76 758.71 56.80 o -2 2 1 1459.04 1640.96 47.28 o -1 2 1 3922.94 4059.35 78.88 o 0 2 1 3844.09 3905.75 75.99 o 1 2 1 3066.43 3076.42 61.40 o 2 2 1 4268.94 3960.41 76.92 o 3 2 1 5917.74 5183.81 98.73 o 4 2 1 3621.79 3549.89 70.21 o 5 2 1 3166.27 2986.21 68.34 o 6 2 1 2098.31 1910.00 41.79 o 7 2 1 2338.73 2343.13 49.81 o 8 2 1 1695.53 2385.55 67.95 o 9 2 1 326.20 855.65 44.54 o 10 2 1 476.57 620.26 20.94 o 11 2 1 447.25 561.55 43.16 o 12 2 1 2393.68 2588.53 56.34 o 13 2 1 858.38 943.23 36.21 o 14 2 1 1548.67 1478.86 44.66 o 15 2 1 2790.83 2478.09 75.74 o 16 2 1 4631.15 4177.33 100.04 o 17 2 1 2552.53 2357.97 64.67 o 18 2 1 523.42 461.76 33.69 o 19 2 1 96.73 70.97 29.57 o 20 2 1 309.45 348.23 37.09 o 21 2 1 98.48 128.09 28.69 o 22 2 1 157.40 187.29 30.96 o 23 2 1 14.65 73.98 28.47 o 24 2 1 1.57 30.63 34.19 o 25 2 1 98.08 124.34 33.34 o 26 2 1 132.17 141.88 34.20 o 27 2 1 74.13 108.82 33.33 o -24 3 1 42.74 -61.40 40.93 o -23 3 1 127.90 141.58 33.69 o -22 3 1 25.07 63.54 28.79 o -21 3 1 209.08 228.12 34.11 o -20 3 1 96.74 78.53 28.44 o -19 3 1 167.12 161.36 37.38 o -18 3 1 331.91 363.45 30.34 o -17 3 1 339.81 367.87 51.94 o -16 3 1 13.57 18.93 19.04 o -15 3 1 10.75 -22.77 16.61 o -14 3 1 286.80 296.60 25.25 o -13 3 1 93.79 130.68 19.07 o -12 3 1 216.03 274.70 26.52 o -11 3 1 9.87 50.88 13.10 o -10 3 1 2.58 47.89 15.85 o -9 3 1 1218.41 1211.99 33.95 o -8 3 1 1232.40 1150.93 32.21 o -7 3 1 103.10 113.89 13.57 o -6 3 1 387.74 301.89 20.91 o -5 3 1 1052.52 983.42 28.08 o -4 3 1 1574.04 1505.13 37.34 o -3 3 1 425.97 413.45 38.93 o -2 3 1 617.90 581.53 20.58 o -1 3 1 78.76 67.59 10.75 o 0 3 1 55.69 42.75 11.05 o 1 3 1 172.74 181.65 13.23 o 2 3 1 7.98 55.30 12.96 o 3 3 1 5.14 29.50 9.84 o 4 3 1 7.39 115.29 16.24 o 5 3 1 286.01 370.45 24.44 o 6 3 1 183.05 165.44 18.42 o 7 3 1 261.51 243.64 20.90 o 8 3 1 471.81 487.63 25.62 o 9 3 1 864.88 847.76 33.16 o 10 3 1 570.80 488.20 26.79 o 11 3 1 616.02 513.57 26.75 o 12 3 1 819.08 818.93 33.82 o 13 3 1 360.77 391.73 32.78 o 14 3 1 96.78 99.72 23.70 o 15 3 1 58.31 56.63 22.93 o 16 3 1 32.57 33.05 23.71 o 17 3 1 21.08 46.55 24.99 o 18 3 1 1.48 34.07 26.88 o 19 3 1 44.75 63.27 31.91 o 20 3 1 85.56 28.17 36.89 o 21 3 1 158.43 197.97 46.41 o 22 3 1 41.78 59.34 38.65 o 23 3 1 33.09 -33.97 42.73 o 24 3 1 78.21 52.01 45.65 o -19 4 1 12.74 -82.82 55.21 o -18 4 1 39.91 67.90 58.50 o -17 4 1 17.90 -37.49 51.05 o -16 4 1 0.01 -21.33 49.33 o -15 4 1 5.06 41.25 51.21 o -14 4 1 133.47 210.61 63.86 o -13 4 1 19.19 4.12 52.13 o -12 4 1 1.15 -41.98 28.28 o -11 4 1 60.44 -1.72 29.42 o -10 4 1 1.47 1.91 29.85 o -9 4 1 48.23 71.24 36.85 o -8 4 1 15.35 21.01 31.26 o -7 4 1 2.16 -41.11 27.41 o -6 4 1 37.73 27.92 31.19 o -5 4 1 15.53 24.79 31.12 o -4 4 1 0.43 -6.83 28.36 o -3 4 1 4.29 2.48 27.49 o -2 4 1 60.01 47.34 38.31 o -1 4 1 14.72 35.70 30.55 o 0 4 1 3.66 8.37 29.87 o 1 4 1 7.06 13.81 29.22 o 2 4 1 133.15 131.77 34.55 o 3 4 1 38.19 46.26 31.55 o 4 4 1 4.16 -12.32 28.17 o 5 4 1 149.28 168.69 36.80 o 6 4 1 2.79 16.63 33.63 o 7 4 1 14.69 -36.97 29.96 o 8 4 1 21.56 -9.61 18.03 o 9 4 1 14.12 -25.60 17.71 o 10 4 1 8.87 -6.48 23.78 o 11 4 1 9.00 -8.35 18.89 o 12 4 1 9.81 8.58 23.51 o 13 4 1 1.89 -35.23 23.49 o 14 4 1 76.51 102.20 41.73 o 15 4 1 110.96 158.00 54.41 o 16 4 1 2.14 -39.74 38.79 o 17 4 1 63.74 109.69 31.59 o 18 4 1 2.15 -47.09 52.99 o 19 4 1 0.55 25.42 29.81 o -8 5 1 21.88 33.26 41.49 o -7 5 1 20.49 5.32 39.67 o -6 5 1 138.21 105.33 60.26 o -5 5 1 138.40 84.05 42.63 o -4 5 1 111.76 190.61 48.51 o -3 5 1 103.32 113.88 44.44 o -2 5 1 59.32 -21.16 38.47 o -1 5 1 50.31 52.37 42.49 o 0 5 1 22.18 -21.32 38.35 o 1 5 1 3.84 -6.88 38.87 o 2 5 1 1.54 2.66 36.96 o 3 5 1 5.29 14.93 37.44 o 4 5 1 12.93 -21.85 59.56 o 5 5 1 3.01 16.56 38.35 o 6 5 1 147.89 204.89 46.25 o 7 5 1 40.83 19.07 36.35 o 8 5 1 17.31 -12.46 38.39 o -30 0 2 2.43 -46.37 43.17 o -29 0 2 0.07 113.63 53.65 o -28 0 2 283.65 368.34 65.78 o -27 0 2 479.05 471.16 65.94 o -26 0 2 552.30 551.46 67.14 o -25 0 2 146.25 116.11 43.93 o -24 0 2 45.46 30.57 38.29 o -23 0 2 1134.07 1026.39 74.34 o -22 0 2 2779.50 2809.61 134.79 o -21 0 2 2846.84 2622.64 126.95 o -20 0 2 1807.94 1911.06 100.91 o -19 0 2 1332.79 1953.79 100.71 o -18 0 2 1131.31 1041.91 67.66 o -17 0 2 475.82 870.59 60.42 o -16 0 2 304.82 562.79 47.33 o -15 0 2 215.28 329.71 32.15 o -14 0 2 1877.77 1830.83 60.51 o -13 0 2 700.16 562.89 28.09 o -12 0 2 14124.58 13397.14 393.96 o -11 0 2 4078.51 3770.90 107.12 o -10 0 2 4165.48 3980.13 111.52 o -9 0 2 19357.62 19020.12 486.82 o -8 0 2 5245.40 5935.29 158.59 o -7 0 2 4256.92 5278.73 140.90 o -6 0 2 3526.03 3995.44 124.17 o -5 0 2 16032.92 16475.78 419.61 o -1 0 2 12644.68 12096.93 410.75 o 0 0 2 587.34 549.30 22.69 o 1 0 2 6893.98 7637.98 260.35 o 2 0 2 1476.66 1461.78 53.29 o 3 0 2 43844.97 39756.34 1338.75 o 4 0 2 13302.13 12403.85 421.79 o 5 0 2 17687.13 16823.04 571.43 o 6 0 2 7408.34 7118.44 246.98 o 7 0 2 12503.00 11903.00 408.87 o 8 0 2 8779.62 8736.18 304.56 o 9 0 2 7161.13 8819.24 309.16 o 10 0 2 693.01 951.57 47.33 o 11 0 2 974.01 1238.32 59.38 o 13 0 2 161.08 225.38 28.37 o 14 0 2 203.14 319.56 35.41 o 15 0 2 800.32 745.87 50.65 o 16 0 2 2043.03 1898.65 91.14 o 17 0 2 4376.11 3690.60 152.28 o 18 0 2 304.22 475.28 45.57 o 19 0 2 5215.20 5054.19 202.81 o 20 0 2 1980.10 2092.50 104.27 o 21 0 2 409.27 721.39 58.82 o 22 0 2 2933.30 2953.73 138.32 o 23 0 2 248.97 389.82 52.61 o 24 0 2 35.85 67.06 39.53 o 25 0 2 0.49 21.73 37.57 o 26 0 2 25.92 100.79 46.13 o 27 0 2 45.54 148.16 48.97 o 28 0 2 219.54 236.38 53.13 o 29 0 2 354.80 301.72 57.98 o 30 0 2 113.41 22.41 47.41 o -29 1 2 119.03 132.29 38.36 o -28 1 2 20.12 -5.51 30.97 o -27 1 2 54.29 109.64 35.74 o -26 1 2 287.23 353.66 52.99 o -25 1 2 390.11 437.67 43.09 o -24 1 2 13.14 62.60 40.57 o -23 1 2 3.65 88.14 29.63 o -22 1 2 12.56 -2.22 50.85 o -21 1 2 2.40 68.86 30.67 o -20 1 2 32.36 17.46 23.07 o -19 1 2 689.47 636.84 38.72 o -18 1 2 1232.05 1064.84 48.35 o -17 1 2 1556.45 1461.37 46.05 o -16 1 2 2203.12 2115.08 58.43 o -15 1 2 1690.95 1551.85 46.39 o -14 1 2 1547.59 1492.95 44.35 o -13 1 2 2349.91 2286.40 65.69 o -12 1 2 1165.90 1493.65 77.28 o -11 1 2 775.29 1027.85 40.17 o -10 1 2 6.64 26.13 10.10 o -8 1 2 1451.02 1783.74 64.32 o -7 1 2 1733.99 1646.01 41.34 o -6 1 2 1336.46 1312.54 44.13 o -5 1 2 143.64 149.17 10.02 o -4 1 2 202.66 261.44 11.55 o -3 1 2 1957.24 1909.54 38.81 o -1 1 2 42745.83 36611.62 1165.50 o 0 1 2 48.95 79.86 19.07 o 2 1 2 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