#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:16:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181155 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223406.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_2223406_Fobs loop_ _publ_author_name 'Kong, Ling-Qian' 'Ju, Xiu-Ping' 'Li, Da-Cheng' _publ_section_title ; Dibromido{2-hydroxy-N'-[phenyl(2-pyridyl)methylene]benzohydrazide}copper(II) ; _journal_coeditor_code HB5107 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1251 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.624 _cell_angle_gamma 90.000 _cell_length_a 8.0779 _cell_length_b 16.3025 _cell_length_c 15.0376 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file hb5107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070420f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.15 _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+1/2' '-x, -y, -z' 'x-1/2, -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 1030.45 1118.28 42.57 o 4 0 0 21272.53 21262.09 367.71 o 6 0 0 35.20 26.81 44.78 o 8 0 0 111.03 99.97 61.18 o 1 1 0 6118.34 6041.28 60.40 o 2 1 0 3219.02 3055.42 184.33 o 3 1 0 505.04 552.87 29.47 o 4 1 0 15185.34 14921.50 339.49 o 5 1 0 75.53 63.55 39.26 o 6 1 0 7788.32 7216.77 193.00 o 7 1 0 0.63 -2.84 49.20 o 8 1 0 712.83 683.08 85.46 o 9 1 0 0.24 -68.23 45.48 o 0 2 0 40222.91 41824.73 434.78 o 1 2 0 462.94 475.14 15.82 o 2 2 0 5524.70 5775.02 64.81 o 3 2 0 3015.78 2895.35 61.69 o 4 2 0 13899.92 14527.25 208.30 o 5 2 0 1188.27 1113.80 50.96 o 6 2 0 2.56 21.58 32.55 o 7 2 0 0.92 -18.60 36.74 o 8 2 0 366.12 304.77 53.88 o 9 2 0 149.54 144.93 56.40 o 1 3 0 16965.76 17938.76 219.57 o 2 3 0 10.28 -6.55 11.94 o 3 3 0 12.06 1.23 12.54 o 4 3 0 1657.57 1692.33 56.63 o 5 3 0 1331.67 1305.83 58.15 o 6 3 0 4354.80 4372.02 83.01 o 7 3 0 24.96 -34.69 54.24 o 8 3 0 143.06 150.85 47.95 o 9 3 0 5.27 8.42 50.95 o 0 4 0 2276.22 2121.18 40.59 o 1 4 0 15.83 36.31 14.73 o 2 4 0 153.96 145.15 22.47 o 3 4 0 3697.79 3588.00 47.88 o 4 4 0 168.08 169.44 21.23 o 5 4 0 1739.81 1568.97 48.36 o 6 4 0 7.30 -34.66 36.79 o 7 4 0 153.43 161.35 50.73 o 8 4 0 61.81 74.01 51.36 o 9 4 0 135.16 125.58 55.30 o 1 5 0 15919.61 16380.97 160.73 o 2 5 0 9.70 -11.28 15.25 o 3 5 0 13.91 16.15 12.59 o 4 5 0 167.79 136.43 31.87 o 5 5 0 80.88 57.62 66.86 o 6 5 0 81.08 50.55 73.01 o 7 5 0 1080.47 1081.85 79.47 o 8 5 0 26.75 -53.48 47.58 o 9 5 0 272.15 200.85 60.06 o 0 6 0 10689.60 10495.55 244.25 o 1 6 0 374.01 322.64 12.94 o 2 6 0 253.03 264.75 29.03 o 3 6 0 11512.26 11658.23 310.46 o 4 6 0 4637.10 4521.60 82.11 o 5 6 0 109.03 127.12 40.33 o 6 6 0 11.26 -32.90 38.53 o 7 6 0 23.41 -36.90 72.22 o 8 6 0 178.34 157.24 63.39 o 9 6 0 16.23 -0.40 56.90 o 1 7 0 506.88 501.59 19.95 o 2 7 0 4371.87 3858.62 67.66 o 3 7 0 3165.93 2970.68 85.18 o 4 7 0 1357.72 1255.50 53.24 o 5 7 0 110.56 92.06 39.56 o 6 7 0 4062.10 3805.83 112.39 o 7 7 0 680.07 690.96 99.34 o 8 7 0 571.88 627.32 71.42 o 0 8 0 30652.95 29826.98 335.25 o 1 8 0 5342.28 5005.34 51.76 o 2 8 0 841.59 917.29 40.07 o 3 8 0 1155.89 1044.42 66.51 o 4 8 0 9838.49 9490.20 132.23 o 5 8 0 261.99 270.51 40.47 o 6 8 0 376.76 339.26 57.41 o 7 8 0 12.84 129.93 87.67 o 8 8 0 253.52 239.15 62.62 o 1 9 0 2533.67 2607.24 50.25 o 2 9 0 8202.52 7702.03 109.17 o 3 9 0 2392.33 2165.20 62.47 o 4 9 0 3866.85 3925.99 85.98 o 5 9 0 9.14 -26.94 38.24 o 6 9 0 3309.26 3276.59 109.27 o 7 9 0 1016.07 1169.97 84.01 o 8 9 0 554.75 651.86 77.72 o 0 10 0 35528.21 34836.79 395.83 o 1 10 0 1467.03 1329.91 40.50 o 2 10 0 406.76 403.47 36.71 o 3 10 0 485.27 451.04 40.53 o 4 10 0 7662.39 7719.14 363.93 o 5 10 0 899.45 916.31 57.87 o 6 10 0 7.93 -17.58 49.03 o 7 10 0 2.67 34.48 106.75 o 8 10 0 6.08 29.77 60.75 o 1 11 0 2928.30 3001.26 130.22 o 2 11 0 788.47 834.95 47.56 o 3 11 0 4602.93 4635.81 95.13 o 4 11 0 2627.03 2647.81 79.06 o 5 11 0 948.39 1047.56 63.31 o 6 11 0 2677.64 2319.18 144.12 o 7 11 0 396.14 419.47 69.08 o 0 12 0 14137.44 14145.52 189.49 o 1 12 0 136.44 107.42 31.89 o 2 12 0 314.08 339.36 41.34 o 3 12 0 249.29 299.27 43.79 o 4 12 0 2428.78 2317.36 77.53 o 5 12 0 334.26 347.85 63.20 o 6 12 0 593.57 567.70 60.55 o 7 12 0 41.01 -15.64 58.50 o 1 13 0 33.80 13.45 41.52 o 2 13 0 881.28 868.50 66.08 o 3 13 0 122.64 102.04 51.92 o 4 13 0 867.70 779.88 86.72 o 5 13 0 494.25 426.74 56.45 o 6 13 0 404.32 473.03 63.48 o 7 13 0 17.00 -13.42 66.32 o 0 14 0 2098.72 2059.64 134.66 o 1 14 0 22.74 30.55 35.74 o 2 14 0 766.15 747.18 93.04 o 3 14 0 686.52 702.42 58.06 o 4 14 0 50.55 85.83 46.35 o 5 14 0 23.37 -21.08 46.70 o 6 14 0 237.67 194.79 59.11 o 1 15 0 219.91 234.02 60.76 o 2 15 0 297.43 342.03 50.15 o 3 15 0 73.81 101.77 48.78 o 4 15 0 15.91 28.47 47.46 o 5 15 0 204.67 204.57 57.22 o 6 15 0 18.56 23.01 56.93 o 0 16 0 1709.64 1849.60 145.38 o 1 16 0 3075.19 2788.55 121.26 o 2 16 0 14.59 -36.49 58.52 o 3 16 0 1107.81 1169.56 73.80 o 4 16 0 998.38 1023.94 76.14 o 5 16 0 58.75 28.81 56.80 o 1 17 0 112.36 127.55 97.29 o 2 17 0 122.09 116.15 70.33 o 3 17 0 999.02 1256.78 99.09 o 4 17 0 25.10 16.45 52.36 o 0 18 0 2118.75 2404.64 170.61 o 1 18 0 1412.24 1421.79 106.70 o 2 18 0 2.08 -17.97 77.89 o 3 18 0 1272.74 1514.44 110.00 o 1 19 0 335.08 522.91 170.30 o -7 0 1 1047.20 1200.90 96.50 o -5 0 1 2760.00 2645.58 99.02 o -3 0 1 146.34 145.38 28.70 o -1 0 1 44063.49 46968.67 486.93 o 1 0 1 561.06 760.34 35.32 o 3 0 1 85994.48 88105.80 1313.49 o 5 0 1 209.38 99.34 39.11 o 7 0 1 2855.07 2930.04 127.41 o -9 1 1 227.60 189.22 55.09 o -7 1 1 7984.62 7959.35 152.03 o -6 1 1 1.62 -10.32 53.61 o -5 1 1 9275.70 9583.22 148.58 o -4 1 1 1613.68 1578.22 49.61 o -3 1 1 29618.71 28649.68 496.22 o -2 1 1 55.03 42.66 14.82 o -1 1 1 935.77 1085.66 13.24 o 0 1 1 1822.43 1893.10 21.08 o 1 1 1 28600.33 29282.84 316.88 o 2 1 1 12330.77 13196.68 219.81 o 3 1 1 1048.96 1202.29 50.30 o 4 1 1 858.62 829.72 60.23 o 5 1 1 4060.01 3612.65 137.66 o 6 1 1 57.37 35.96 31.30 o 7 1 1 2890.52 2728.29 138.29 o 8 1 1 259.96 306.85 76.63 o 9 1 1 1367.89 1309.38 170.93 o -9 2 1 199.61 185.52 55.20 o -8 2 1 24.68 30.25 47.30 o -7 2 1 315.42 318.90 40.43 o -6 2 1 1992.61 1900.22 81.05 o -5 2 1 1139.60 1089.69 51.02 o -4 2 1 391.27 440.58 32.03 o -3 2 1 1572.09 1714.06 36.60 o -2 2 1 6294.14 6494.98 61.13 o -1 2 1 32356.20 34533.78 253.13 o 0 2 1 7954.05 8940.35 64.35 o 1 2 1 1318.70 1410.86 22.08 o 2 2 1 115.91 179.78 45.05 o 3 2 1 16382.49 16034.87 542.58 o 4 2 1 316.84 359.66 31.97 o 5 2 1 710.87 799.45 66.54 o 6 2 1 159.98 132.59 36.56 o 7 2 1 2149.59 2233.27 84.13 o 8 2 1 211.83 198.84 54.87 o 9 2 1 66.45 52.04 50.74 o -9 3 1 3.50 -52.98 64.65 o -8 3 1 2.91 10.34 48.88 o -7 3 1 2370.17 2325.85 148.85 o -6 3 1 1225.82 1167.08 48.66 o -5 3 1 2672.46 2622.40 57.26 o -4 3 1 325.74 308.75 28.91 o -3 3 1 9603.52 9557.49 103.66 o -2 3 1 1461.09 1500.13 20.94 o -1 3 1 10150.54 10580.36 88.24 o 0 3 1 373.84 366.66 15.75 o 1 3 1 5628.25 6005.80 83.44 o 2 3 1 492.79 548.20 24.56 o 3 3 1 413.75 375.29 26.68 o 4 3 1 8054.51 7959.72 140.20 o 5 3 1 369.45 342.47 68.59 o 6 3 1 483.70 400.08 36.84 o 7 3 1 1602.81 1475.13 77.99 o 8 3 1 322.73 413.93 58.12 o 9 3 1 475.60 457.39 65.72 o -9 4 1 31.99 32.17 67.80 o -8 4 1 4.06 -18.29 50.72 o -7 4 1 8.44 55.29 44.40 o -6 4 1 3077.95 2899.93 88.67 o -5 4 1 7.15 -14.79 22.41 o -4 4 1 3789.68 3790.38 61.43 o -3 4 1 760.61 800.48 24.31 o -2 4 1 15771.85 16077.62 147.45 o -1 4 1 465.09 502.06 19.21 o 0 4 1 8134.69 8444.61 66.35 o 1 4 1 263.94 251.17 28.90 o 2 4 1 279.41 310.38 19.77 o 3 4 1 2940.40 2939.48 50.24 o 4 4 1 377.20 354.47 26.94 o 5 4 1 179.61 140.27 31.50 o 6 4 1 127.64 23.45 37.27 o 7 4 1 0.37 -36.44 39.65 o 8 4 1 498.59 437.55 122.52 o 9 4 1 14.87 20.56 56.58 o -9 5 1 40.80 63.39 69.70 o -8 5 1 91.20 47.75 55.41 o -7 5 1 40.01 50.79 45.04 o -6 5 1 2588.27 2408.20 86.50 o -5 5 1 901.93 871.75 54.99 o -4 5 1 1261.17 1244.23 33.60 o -3 5 1 359.63 400.88 14.66 o -2 5 1 3763.08 4147.76 63.22 o -1 5 1 857.26 958.43 22.92 o 0 5 1 2317.41 2675.68 31.66 o 1 5 1 233.02 210.94 13.40 o 2 5 1 1405.18 1485.74 39.36 o 3 5 1 113.43 106.60 16.04 o 4 5 1 13895.79 14172.20 163.28 o 5 5 1 24.17 2.22 33.42 o 6 5 1 107.94 92.46 40.98 o 7 5 1 1.80 26.14 45.57 o 8 5 1 354.92 378.60 152.79 o 9 5 1 3.34 -49.22 53.97 o -9 6 1 7.11 20.18 71.27 o -8 6 1 6.53 5.29 53.78 o -7 6 1 8.92 32.22 70.64 o -6 6 1 1618.53 1574.41 78.83 o -5 6 1 1397.90 1375.60 65.04 o -4 6 1 8883.43 8726.04 117.17 o -3 6 1 329.71 342.94 28.48 o -2 6 1 1582.39 1405.50 42.05 o -1 6 1 11057.59 11544.74 103.58 o 0 6 1 34235.88 34596.89 240.37 o 1 6 1 258.77 261.76 14.04 o 2 6 1 3429.94 2970.29 56.77 o 3 6 1 8315.15 8229.62 86.10 o 4 6 1 2768.09 2743.67 82.51 o 5 6 1 70.47 -19.87 57.08 o 6 6 1 2954.53 2676.37 241.73 o 7 6 1 1187.61 1136.32 253.87 o 8 6 1 54.38 52.83 53.92 o -8 7 1 138.83 151.06 60.93 o -7 7 1 1826.00 1894.22 206.09 o -6 7 1 740.54 761.69 66.67 o -5 7 1 1921.09 1859.45 74.98 o -4 7 1 5668.95 5476.73 92.29 o -3 7 1 21341.21 21661.41 219.49 o -2 7 1 2043.48 2329.94 59.48 o -1 7 1 3907.34 3976.37 51.21 o 0 7 1 140.01 219.88 14.37 o 1 7 1 4211.26 4220.42 78.75 o 2 7 1 1665.71 1730.07 47.33 o 3 7 1 53.32 25.74 24.71 o 4 7 1 4485.16 4292.34 163.74 o 5 7 1 4851.49 4695.13 161.47 o 6 7 1 2301.09 2104.10 99.02 o 7 7 1 243.40 205.61 56.51 o 8 7 1 75.34 15.24 56.06 o -8 8 1 129.48 194.96 74.74 o -7 8 1 520.39 465.86 67.98 o -6 8 1 239.89 247.04 55.43 o -5 8 1 3103.80 3087.91 78.86 o -4 8 1 87.68 137.82 31.71 o -3 8 1 74.91 45.71 25.89 o -2 8 1 266.82 297.86 29.07 o -1 8 1 12818.36 12417.31 116.24 o 0 8 1 15220.28 15334.58 120.72 o 1 8 1 40.18 39.19 14.09 o 2 8 1 4901.99 4817.56 124.57 o 3 8 1 15896.74 14777.33 170.76 o 4 8 1 1311.31 1283.33 54.62 o 5 8 1 12.36 -5.41 87.04 o 6 8 1 203.86 226.60 54.94 o 7 8 1 2237.75 2390.31 102.90 o 8 8 1 2.15 -23.65 58.12 o -8 9 1 53.48 73.16 90.51 o -7 9 1 2344.78 2369.74 103.01 o -6 9 1 649.15 684.86 67.21 o -5 9 1 3748.20 3385.77 83.68 o -4 9 1 4062.27 4070.97 114.56 o -3 9 1 9302.80 8694.05 206.61 o -2 9 1 610.55 634.58 37.34 o -1 9 1 8499.64 8726.38 92.79 o 0 9 1 3164.83 3127.82 60.55 o 1 9 1 2080.74 1883.75 38.49 o 2 9 1 1233.18 1284.77 49.21 o 3 9 1 237.44 256.61 44.48 o 4 9 1 62.33 123.92 45.04 o 5 9 1 1849.89 1824.41 75.29 o 6 9 1 1179.64 1171.59 350.21 o 7 9 1 1061.15 897.65 79.65 o 8 9 1 80.37 -20.33 58.82 o -8 10 1 120.46 30.59 96.50 o -7 10 1 54.16 96.97 56.36 o -6 10 1 513.25 553.03 97.45 o -5 10 1 568.10 675.30 53.89 o -4 10 1 89.03 73.75 35.30 o -3 10 1 497.59 501.19 41.37 o -2 10 1 3336.78 3455.04 109.55 o -1 10 1 17210.06 17157.99 124.52 o 0 10 1 2333.57 2354.77 41.81 o 1 10 1 974.50 876.94 43.89 o 2 10 1 5061.15 5080.62 118.38 o 3 10 1 18403.45 17764.63 360.79 o 4 10 1 714.15 733.14 50.77 o 5 10 1 473.59 522.47 59.56 o 6 10 1 130.27 181.99 57.41 o 7 10 1 1440.19 1302.21 91.93 o 8 10 1 56.54 41.25 64.70 o -7 11 1 1026.37 1125.24 88.44 o -6 11 1 2.50 -7.51 44.74 o -5 11 1 303.36 304.00 48.21 o -4 11 1 1209.99 1173.88 77.10 o -3 11 1 7631.18 7654.31 122.38 o -2 11 1 783.45 831.68 46.87 o -1 11 1 2079.90 2188.17 51.03 o 0 11 1 2979.83 2958.25 47.92 o 1 11 1 752.15 740.91 43.49 o 2 11 1 449.76 466.55 71.03 o 3 11 1 340.55 454.38 70.93 o 4 11 1 1463.58 1614.17 116.14 o 5 11 1 429.86 400.82 51.19 o 6 11 1 561.61 459.83 68.55 o 7 11 1 384.85 371.68 70.29 o -7 12 1 72.65 42.57 97.13 o -6 12 1 1912.44 1970.28 123.22 o -5 12 1 20.98 -7.20 42.06 o -4 12 1 186.47 251.01 43.54 o -3 12 1 779.95 799.52 53.83 o -2 12 1 2994.94 2924.93 111.14 o -1 12 1 6933.10 6684.61 103.92 o 0 12 1 1090.31 1202.80 74.20 o 1 12 1 725.38 769.74 86.58 o 2 12 1 31.51 76.48 48.65 o 3 12 1 6780.22 6612.66 117.77 o 4 12 1 0.50 -3.63 38.03 o 5 12 1 7.46 15.14 40.55 o 6 12 1 39.71 10.97 57.14 o 7 12 1 14.00 -35.79 62.20 o -7 13 1 371.55 248.37 76.91 o -6 13 1 12.19 -3.53 48.22 o -5 13 1 145.29 156.97 50.01 o -4 13 1 132.91 139.07 56.79 o -3 13 1 645.98 668.75 104.63 o -2 13 1 128.11 153.11 31.95 o -1 13 1 939.89 939.61 66.55 o 0 13 1 467.25 510.26 84.83 o 1 13 1 84.35 54.70 35.05 o 2 13 1 390.24 368.59 46.46 o 3 13 1 957.35 951.74 59.13 o 4 13 1 1752.21 1607.70 75.53 o 5 13 1 6.62 -30.16 45.33 o 6 13 1 50.03 68.91 54.42 o -6 14 1 227.02 274.32 75.02 o -5 14 1 77.67 126.98 49.92 o -4 14 1 404.69 413.31 54.48 o -3 14 1 817.68 967.84 110.45 o -2 14 1 2082.41 2101.37 62.34 o -1 14 1 739.12 812.22 53.28 o 0 14 1 3821.51 3820.55 188.27 o 1 14 1 517.15 479.51 46.52 o 2 14 1 37.89 103.62 40.88 o 3 14 1 142.90 77.38 45.18 o 4 14 1 21.58 -14.48 42.73 o 5 14 1 88.19 17.14 49.16 o 6 14 1 112.48 122.77 56.35 o -6 15 1 822.44 769.65 75.09 o -5 15 1 485.94 538.25 78.48 o -4 15 1 1575.61 1667.37 148.06 o -3 15 1 3.85 -40.21 42.83 o -2 15 1 54.99 72.63 39.51 o -1 15 1 21.09 40.99 53.83 o 0 15 1 118.25 161.20 56.04 o 1 15 1 2033.29 1953.09 97.00 o 2 15 1 205.89 181.23 46.58 o 3 15 1 790.49 808.91 64.31 o 4 15 1 294.26 247.40 55.24 o 5 15 1 121.44 141.50 59.59 o -5 16 1 318.94 296.69 53.11 o -4 16 1 317.95 377.97 50.75 o -3 16 1 308.50 412.87 48.76 o -2 16 1 18.43 8.71 61.54 o -1 16 1 1208.64 1306.99 94.70 o 0 16 1 1388.97 1656.71 101.08 o 1 16 1 202.36 208.04 64.54 o 2 16 1 667.34 764.70 81.39 o 3 16 1 1019.03 899.48 70.19 o 4 16 1 742.62 841.52 81.36 o 5 16 1 9.42 17.36 58.70 o -4 17 1 1950.80 2157.45 81.40 o -3 17 1 777.79 1021.72 146.96 o -2 17 1 69.84 33.57 66.96 o -1 17 1 413.45 515.25 80.26 o 0 17 1 777.70 762.71 86.51 o 1 17 1 47.47 -5.48 62.39 o 2 17 1 234.88 218.80 72.27 o 3 17 1 5.53 -24.65 70.24 o 4 17 1 0.36 -82.28 54.85 o -3 18 1 29.14 68.54 72.29 o -2 18 1 735.03 829.59 92.76 o -1 18 1 1146.33 1131.60 99.71 o 0 18 1 3891.87 3969.92 145.12 o 1 18 1 29.19 114.76 71.10 o 2 18 1 2252.91 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