#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230345.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_2230345_Fobs loop_ _publ_author_name 'Li, He-Bing' _publ_section_title ; 3-Bromo-N'-[(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide ; _journal_coeditor_code HB5889 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1532 _journal_volume 67 _journal_year 2011 _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 110.155 _cell_angle_gamma 90.000 _cell_length_a 12.3562 _cell_length_b 17.0404 _cell_length_c 8.6175 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file hb5889Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.92 _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 6620.54 6146.00 628.38 o 3 0 0 915.21 891.06 99.28 o 4 0 0 957.20 881.55 100.94 o 5 0 0 1203.75 1055.45 84.36 o 6 0 0 10504.26 10620.70 647.04 o 7 0 0 3455.25 3613.35 226.23 o 8 0 0 1120.69 1162.33 92.17 o 9 0 0 130.80 92.25 59.57 o 10 0 0 456.88 519.16 100.52 o 11 0 0 419.22 307.36 88.11 o 12 0 0 47.52 82.32 81.49 o 13 0 0 204.09 352.04 111.69 o 14 0 0 119.83 52.54 90.60 o 2 1 0 12641.25 12550.00 583.55 o 3 1 0 3102.74 3114.68 146.86 o 4 1 0 2455.16 2310.73 110.38 o 5 1 0 426.47 438.49 26.85 o 6 1 0 188.12 197.51 21.70 o 7 1 0 676.00 765.78 49.54 o 8 1 0 151.68 177.40 19.53 o 9 1 0 32.80 25.72 38.01 o 10 1 0 310.07 423.99 63.75 o 11 1 0 6.96 23.51 48.22 o 12 1 0 92.82 107.79 58.00 o 13 1 0 154.46 39.56 60.34 o 14 1 0 3.33 -55.43 65.24 o 0 2 0 40.90 64.12 11.58 o 1 2 0 10.03 24.38 8.49 o 2 2 0 16539.17 16627.81 854.83 o 3 2 0 112.28 126.79 15.04 o 4 2 0 120.86 126.29 12.61 o 5 2 0 1690.51 1722.36 84.60 o 6 2 0 103.73 119.20 15.73 o 7 2 0 52.66 94.67 16.96 o 8 2 0 522.29 571.08 59.65 o 9 2 0 14.09 34.32 39.37 o 10 2 0 11.58 -40.30 40.49 o 11 2 0 23.91 96.45 91.84 o 12 2 0 141.78 100.24 63.09 o 13 2 0 0.74 49.68 61.55 o 14 2 0 7.96 -110.35 55.18 o 1 3 0 32.91 47.48 12.57 o 2 3 0 10838.08 11011.25 566.29 o 3 3 0 10470.67 10570.95 544.99 o 4 3 0 3559.88 3429.99 162.56 o 5 3 0 483.12 497.19 29.51 o 6 3 0 159.47 196.36 19.24 o 7 3 0 654.16 657.12 39.81 o 8 3 0 571.45 673.94 42.23 o 9 3 0 965.00 1086.86 70.08 o 10 3 0 121.55 108.75 47.53 o 11 3 0 268.40 229.44 69.91 o 12 3 0 3.00 -10.09 54.80 o 13 3 0 67.55 -4.22 59.50 o 14 3 0 27.88 57.41 67.56 o 0 4 0 17230.30 16923.79 1229.68 o 1 4 0 40769.80 41006.15 2105.02 o 2 4 0 12051.49 11843.51 609.87 o 3 4 0 780.57 810.96 45.81 o 4 4 0 91.94 69.92 13.03 o 5 4 0 1857.81 1764.53 95.66 o 6 4 0 2790.13 2729.85 146.28 o 7 4 0 3294.87 3142.45 168.83 o 8 4 0 436.84 503.81 47.82 o 9 4 0 38.18 47.71 29.69 o 10 4 0 17.29 71.89 45.74 o 11 4 0 33.25 28.24 50.59 o 12 4 0 163.99 180.14 63.62 o 13 4 0 38.18 20.06 60.38 o 14 4 0 65.52 -41.79 69.70 o 1 5 0 2330.85 2413.44 126.55 o 2 5 0 2294.04 2426.01 127.70 o 3 5 0 1849.12 1786.79 95.44 o 4 5 0 103.48 85.78 14.40 o 5 5 0 115.99 98.42 23.10 o 6 5 0 2.28 3.94 15.53 o 7 5 0 452.44 449.28 35.53 o 8 5 0 0.52 3.39 25.14 o 9 5 0 15.82 -34.79 46.71 o 10 5 0 277.50 263.03 56.60 o 11 5 0 3.93 -28.03 49.69 o 12 5 0 100.55 99.21 59.23 o 13 5 0 8.62 85.87 64.01 o 14 5 0 25.83 -37.92 66.39 o 0 6 0 2576.58 2613.61 277.99 o 1 6 0 4171.41 4090.75 213.00 o 2 6 0 2108.38 2074.60 110.22 o 3 6 0 2633.86 2805.85 148.12 o 4 6 0 49.50 33.13 17.26 o 5 6 0 6967.60 7047.56 366.72 o 6 6 0 463.72 409.81 32.42 o 7 6 0 1346.21 1368.68 79.77 o 8 6 0 882.78 944.10 73.15 o 9 6 0 523.17 612.57 57.52 o 10 6 0 2.40 -5.25 43.88 o 11 6 0 370.39 332.76 130.31 o 12 6 0 81.81 51.53 59.83 o 13 6 0 64.39 45.12 83.36 o 1 7 0 153.84 169.24 15.96 o 2 7 0 3479.55 3347.92 175.82 o 3 7 0 3257.77 3222.00 169.77 o 4 7 0 7432.99 7324.87 380.62 o 5 7 0 1072.84 1175.52 67.09 o 6 7 0 3.59 23.81 17.73 o 7 7 0 34.89 35.99 20.86 o 8 7 0 124.02 96.19 32.37 o 9 7 0 264.94 293.02 43.31 o 10 7 0 1235.17 1498.54 135.13 o 11 7 0 106.61 -25.55 51.17 o 12 7 0 17.29 -0.59 56.98 o 13 7 0 0.76 57.49 67.71 o 0 8 0 8498.73 7974.45 836.04 o 1 8 0 151.10 147.56 16.40 o 2 8 0 1795.42 1771.17 95.46 o 3 8 0 1889.21 1840.79 99.60 o 4 8 0 76.62 90.28 17.62 o 5 8 0 990.79 1033.48 61.81 o 6 8 0 287.92 319.83 30.68 o 7 8 0 15.73 10.80 21.51 o 8 8 0 273.50 346.22 43.07 o 9 8 0 480.12 430.55 50.90 o 10 8 0 1.54 -78.31 43.34 o 11 8 0 4.79 43.79 54.39 o 12 8 0 53.18 71.52 63.58 o 13 8 0 32.96 -18.23 65.14 o 1 9 0 3.64 -9.78 15.76 o 2 9 0 147.67 148.53 18.49 o 3 9 0 46.60 25.68 15.60 o 4 9 0 4.94 27.11 16.62 o 5 9 0 25.99 31.52 20.08 o 6 9 0 5.31 -7.15 19.54 o 7 9 0 106.28 85.25 24.69 o 8 9 0 1071.57 1161.50 93.73 o 9 9 0 346.29 437.57 53.69 o 10 9 0 59.22 69.99 45.26 o 11 9 0 15.53 25.85 80.87 o 12 9 0 1.66 56.65 64.36 o 13 9 0 85.49 121.62 100.11 o 0 10 0 2866.10 2655.05 200.57 o 1 10 0 2030.89 2058.46 111.38 o 2 10 0 952.79 912.34 54.73 o 3 10 0 63.87 49.92 17.43 o 4 10 0 42.87 62.69 18.81 o 5 10 0 573.72 622.10 44.28 o 6 10 0 1111.57 1309.01 78.72 o 7 10 0 2745.97 2643.40 145.74 o 8 10 0 839.34 831.75 107.97 o 9 10 0 8.63 8.34 36.36 o 10 10 0 0.57 -41.41 40.10 o 11 10 0 71.27 73.22 80.25 o 12 10 0 114.71 202.29 96.39 o 1 11 0 6.54 11.35 18.74 o 2 11 0 74.59 79.50 18.31 o 3 11 0 2823.09 2578.96 139.71 o 4 11 0 681.10 769.65 96.85 o 5 11 0 478.81 465.37 38.35 o 6 11 0 883.15 896.71 66.59 o 7 11 0 40.98 11.73 31.53 o 8 11 0 17.10 -15.39 41.39 o 9 11 0 203.60 153.00 54.81 o 10 11 0 192.35 208.84 59.50 o 11 11 0 126.34 61.64 83.98 o 12 11 0 0.78 31.44 88.94 o 0 12 0 484.50 578.29 56.66 o 1 12 0 33.45 16.92 20.50 o 2 12 0 238.73 201.84 24.18 o 3 12 0 3.98 24.62 19.30 o 4 12 0 415.84 421.25 35.69 o 5 12 0 83.99 99.38 38.88 o 6 12 0 106.79 100.77 41.77 o 7 12 0 308.74 379.47 89.56 o 8 12 0 17.57 -18.63 45.18 o 9 12 0 92.10 86.59 53.25 o 10 12 0 25.39 13.86 56.46 o 11 12 0 1.18 83.15 82.74 o 12 12 0 0.48 -57.09 81.91 o 1 13 0 517.57 498.86 64.73 o 2 13 0 282.29 296.10 35.77 o 3 13 0 509.97 458.81 44.84 o 4 13 0 162.18 90.43 46.28 o 5 13 0 574.05 588.82 55.36 o 6 13 0 0.05 -26.14 45.07 o 7 13 0 674.49 666.05 78.52 o 8 13 0 98.35 131.44 50.89 o 9 13 0 238.97 182.01 57.86 o 10 13 0 22.05 -66.26 78.18 o 11 13 0 4.89 97.21 84.39 o 0 14 0 556.00 495.59 86.46 o 1 14 0 787.95 785.07 85.84 o 2 14 0 7.29 9.16 33.78 o 3 14 0 0.35 9.04 27.74 o 4 14 0 339.21 335.37 42.13 o 5 14 0 1189.82 1253.93 92.42 o 6 14 0 84.35 105.68 42.17 o 7 14 0 692.65 555.74 152.65 o 8 14 0 267.16 217.51 59.50 o 9 14 0 62.53 28.16 52.94 o 10 14 0 17.93 19.88 134.45 o 11 14 0 13.23 -67.84 82.32 o 1 15 0 3.66 45.60 76.74 o 2 15 0 81.00 42.79 37.57 o 3 15 0 32.35 41.07 38.64 o 4 15 0 246.33 228.93 73.22 o 5 15 0 370.71 321.17 57.65 o 6 15 0 251.03 186.27 78.62 o 7 15 0 122.22 72.02 53.36 o 8 15 0 15.69 -35.86 95.35 o 9 15 0 86.95 -8.86 55.85 o 10 15 0 9.24 9.32 60.89 o 0 16 0 160.61 154.30 64.53 o 1 16 0 38.94 18.88 38.58 o 2 16 0 69.34 51.53 40.47 o 3 16 0 6.62 41.11 54.61 o 4 16 0 517.09 532.59 143.13 o 5 16 0 137.13 173.99 51.60 o 6 16 0 52.43 -7.45 72.81 o 7 16 0 0.39 -19.44 79.01 o 8 16 0 28.41 47.99 84.80 o 9 16 0 1.79 -102.59 81.08 o 1 17 0 57.19 75.78 44.02 o 2 17 0 177.13 194.23 50.61 o 3 17 0 213.27 196.96 52.36 o 4 17 0 146.97 152.40 52.70 o 5 17 0 0.76 -84.71 43.33 o 6 17 0 3.18 -84.39 67.84 o 7 17 0 21.07 95.97 86.04 o 8 17 0 74.79 165.47 92.66 o 0 18 0 97.33 198.98 71.57 o 1 18 0 3.66 19.66 43.43 o 2 18 0 130.48 153.61 50.75 o 3 18 0 0.81 101.34 49.86 o 4 18 0 48.11 18.77 49.13 o 5 18 0 1.03 117.77 55.36 o 6 18 0 69.54 35.58 81.08 o 7 18 0 77.91 -17.37 85.22 o 1 19 0 4.47 -89.03 95.15 o 2 19 0 76.50 95.57 51.10 o 3 19 0 25.47 17.15 49.18 o 4 19 0 3.31 49.50 53.42 o 5 19 0 16.97 51.95 75.70 o 6 19 0 87.14 103.01 95.97 o 0 20 0 67.22 97.63 75.29 o 1 20 0 51.83 81.11 52.40 o 2 20 0 1.54 74.94 55.43 o 3 20 0 1.13 89.39 59.98 o 4 20 0 51.96 66.67 56.51 o 5 20 0 86.69 97.34 61.27 o 1 21 0 29.12 49.65 54.62 o 2 21 0 20.06 14.97 54.98 o -14 1 1 66.71 158.92 66.98 o -13 1 1 128.54 112.18 59.73 o -12 1 1 826.28 829.09 94.91 o -11 1 1 56.88 66.02 46.63 o -10 1 1 72.75 100.82 29.05 o -9 1 1 669.41 835.80 67.03 o -8 1 1 921.95 1033.28 75.73 o -7 1 1 2973.67 2952.75 141.57 o -6 1 1 1357.93 1291.80 64.56 o -5 1 1 272.39 270.18 18.19 o -4 1 1 2152.16 2147.96 114.62 o -3 1 1 4455.79 4437.59 264.61 o -2 1 1 733.40 770.20 48.66 o -1 1 1 71.85 86.61 8.88 o 0 1 1 10536.56 10632.64 773.43 o 1 1 1 2326.32 2310.50 168.93 o 2 1 1 11.93 -5.51 8.98 o 3 1 1 1035.45 973.85 62.88 o 4 1 1 703.79 701.23 43.42 o 5 1 1 7136.64 7068.68 333.67 o 6 1 1 2655.46 2686.78 120.18 o 7 1 1 816.05 762.07 50.72 o 8 1 1 240.75 245.28 35.09 o 9 1 1 15.34 35.26 31.03 o 10 1 1 209.16 246.75 70.33 o 11 1 1 252.61 326.24 65.95 o 12 1 1 23.30 36.83 57.74 o 13 1 1 138.95 156.09 69.86 o -14 2 1 5.05 14.75 61.71 o -13 2 1 83.54 49.86 95.35 o -12 2 1 341.68 444.87 83.15 o -11 2 1 1246.42 1524.64 137.04 o -10 2 1 5299.31 5886.67 365.54 o -9 2 1 1426.43 1382.89 98.36 o -8 2 1 456.51 546.58 53.56 o -7 2 1 169.05 258.44 25.12 o -6 2 1 298.30 300.69 25.01 o -5 2 1 1916.93 1799.28 87.39 o -4 2 1 11259.25 11370.12 592.75 o -3 2 1 24699.33 24978.61 1296.01 o -2 2 1 8286.77 8467.92 512.57 o -1 2 1 2665.32 2678.64 141.41 o 0 2 1 1759.68 1761.59 107.14 o 1 2 1 7827.99 7946.63 409.94 o 2 2 1 6524.69 6125.22 317.08 o 3 2 1 19667.94 18712.71 963.72 o 4 2 1 12787.80 12395.35 640.69 o 5 2 1 908.11 936.83 55.95 o 6 2 1 55.19 44.78 18.25 o 7 2 1 606.65 688.79 48.35 o 8 2 1 409.05 427.96 38.74 o 9 2 1 843.01 852.47 70.68 o 10 2 1 435.73 504.29 111.49 o 11 2 1 433.90 420.17 73.42 o 12 2 1 175.24 116.77 63.47 o 13 2 1 3.64 61.47 64.47 o -14 3 1 64.38 -24.36 60.47 o -13 3 1 128.47 164.53 125.14 o -12 3 1 90.75 49.43 51.91 o -11 3 1 1.01 -15.06 45.90 o -10 3 1 255.66 328.45 45.68 o -9 3 1 722.48 833.67 106.35 o -8 3 1 617.66 611.17 44.02 o -7 3 1 450.19 491.55 31.11 o -6 3 1 256.99 302.63 21.66 o -5 3 1 2.88 -5.04 8.82 o -4 3 1 37.28 54.63 13.36 o -3 3 1 66.12 77.68 8.92 o -2 3 1 14.22 41.03 9.34 o -1 3 1 330.95 348.46 31.07 o 0 3 1 1109.58 1145.92 71.32 o 1 3 1 454.33 452.38 28.72 o 2 3 1 4973.49 5009.64 260.36 o 3 3 1 309.20 392.24 27.14 o 4 3 1 2197.00 2005.52 108.53 o 5 3 1 42.70 27.08 15.26 o 6 3 1 2510.92 2591.22 140.18 o 7 3 1 238.73 232.94 28.35 o 8 3 1 20.92 24.08 23.32 o 9 3 1 75.69 65.08 32.52 o 10 3 1 60.16 117.94 51.77 o 11 3 1 1.91 56.67 56.46 o 12 3 1 75.65 46.41 61.57 o 13 3 1 0.50 -26.71 109.21 o -14 4 1 1.15 24.36 75.29 o -13 4 1 7.19 -57.69 54.16 o -12 4 1 48.23 129.32 54.88 o -11 4 1 31.32 12.39 45.61 o -10 4 1 61.46 81.14 35.91 o -9 4 1 809.94 824.24 99.89 o -8 4 1 948.24 935.46 89.15 o -7 4 1 797.50 761.81 43.42 o -6 4 1 7.68 -5.31 11.51 o -5 4 1 11998.43 12502.42 583.23 o -4 4 1 15.73 24.22 12.76 o -3 4 1 5421.79 5422.99 254.05 o -2 4 1 10257.24 9936.50 593.04 o -1 4 1 2997.93 3083.96 186.51 o 0 4 1 210.39 244.64 25.32 o 1 4 1 10125.20 10182.64 524.97 o 2 4 1 4417.73 4381.93 228.41 o 3 4 1 132.11 163.25 26.27 o 4 4 1 142.61 175.87 19.05 o 5 4 1 9.55 -1.47 14.94 o 6 4 1 1474.65 1575.03 88.68 o 7 4 1 459.80 484.34 38.95 o 8 4 1 340.16 365.87 36.77 o 9 4 1 100.13 89.72 47.11 o 10 4 1 19.06 -16.75 57.50 o 11 4 1 0.30 -78.24 49.58 o 12 4 1 12.46 33.30 59.67 o 13 4 1 1.34 -11.94 63.70 o -14 5 1 71.53 -11.66 63.19 o -13 5 1 135.41 185.42 120.79 o -12 5 1 128.57 109.21 55.87 o -11 5 1 99.22 7.19 47.64 o -10 5 1 11.07 -48.76 33.18 o -9 5 1 59.00 82.58 32.12 o -8 5 1 1423.78 1432.49 84.47 o -7 5 1 3091.45 2977.06 143.89 o -6 5 1 2348.57 2120.86 103.63 o -5 5 1 3446.78 3549.41 169.06 o -4 5 1 753.07 845.01 48.28 o -3 5 1 8.18 -2.34 8.54 o -2 5 1 1739.56 1686.50 89.73 o -1 5 1 8713.36 8827.44 527.53 o 0 5 1 7070.80 6966.12 360.14 o 1 5 1 4616.35 4556.45 236.47 o 2 5 1 349.67 348.18 24.89 o 3 5 1 1635.53 1644.11 89.44 o 4 5 1 1387.93 1256.13 71.25 o 5 5 1 3526.40 3503.92 185.78 o 6 5 1 1914.84 1897.24 105.54 o 7 5 1 1101.71 1161.54 98.04 o 8 5 1 412.98 479.12 50.90 o 9 5 1 141.93 176.24 38.83 o 10 5 1 278.52 351.46 105.69 o 11 5 1 55.12 74.07 56.28 o 12 5 1 123.26 119.46 64.61 o 13 5 1 33.98 -58.17 67.84 o -14 6 1 1.22 -98.02 60.54 o -13 6 1 34.46 79.23 59.24 o -12 6 1 400.95 416.95 72.69 o -11 6 1 357.00 384.21 67.83 o -10 6 1 837.74 823.50 88.05 o -9 6 1 1003.11 881.98 70.43 o -8 6 1 250.53 266.22 63.04 o -7 6 1 0.26 -12.84 16.59 o -6 6 1 876.71 913.33 54.76 o -5 6 1 1860.77 1916.86 102.31 o -4 6 1 1246.55 1203.05 66.15 o -3 6 1 1622.74 1525.19 82.40 o -2 6 1 4623.23 4670.02 242.93 o -1 6 1 1244.15 1291.36 100.91 o 0 6 1 2.38 21.99 11.05 o 1 6 1 820.27 767.49 44.38 o 2 6 1 3972.66 3967.17 207.98 o 3 6 1 1404.16 1420.45 79.05 o 4 6 1 1639.47 1666.45 92.34 o 5 6 1 1380.96 1374.81 78.23 o 6 6 1 0.50 -5.52 17.81 o 7 6 1 79.75 73.27 29.20 o 8 6 1 443.33 453.09 41.21 o 9 6 1 593.11 641.30 61.84 o 10 6 1 42.73 135.82 53.11 o 11 6 1 111.65 61.54 58.74 o 12 6 1 1.39 -18.96 68.67 o 13 6 1 5.97 4.24 68.74 o -14 7 1 18.26 -56.67 91.01 o -13 7 1 0.44 72.80 73.84 o -12 7 1 1.34 27.46 124.52 o -11 7 1 256.04 178.30 57.19 o -10 7 1 52.23 25.36 44.02 o -9 7 1 525.53 446.80 48.69 o -8 7 1 287.67 248.03 36.44 o -7 7 1 45.15 36.01 24.02 o -6 7 1 1.52 4.81 15.45 o -5 7 1 431.15 446.17 31.71 o -4 7 1 33.28 53.91 13.88 o -3 7 1 706.93 666.64 40.39 o -2 7 1 428.59 444.13 29.09 o -1 7 1 1912.24 1914.57 117.97 o 0 7 1 219.31 215.34 18.99 o 1 7 1 29.93 16.30 11.30 o 2 7 1 219.32 264.93 23.34 o 3 7 1 301.20 341.42 27.37 o 4 7 1 889.36 916.84 56.34 o 5 7 1 49.41 43.98 22.53 o 6 7 1 21.62 11.16 19.91 o 7 7 1 12.26 -22.24 21.54 o 8 7 1 221.28 335.04 56.35 o 9 7 1 0.65 -48.48 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