#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181084 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216420.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_2216420_Fobs loop_ _publ_author_name 'Yang, Ming-Hua' 'Zheng, Yun-Fa' _publ_section_title ; Redetermination of 1,2-bis(2-bromobenzylidene)hydrazine ; _journal_coeditor_code DN2272 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4732 _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 91.058 _cell_angle_gamma 90.000 _cell_length_a 6.8715 _cell_length_b 4.0423 _cell_length_c 23.6022 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file dn2272Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.37 _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 1 0 0 1163.94 739.15 8.01 o 2 0 0 21.02 19.03 2.50 o 8 0 0 393.90 434.43 24.54 o 1 1 0 5728.50 6348.41 515.53 o 2 1 0 5223.94 5787.27 523.07 o 3 1 0 1607.62 1455.37 204.55 o 4 1 0 101.55 89.90 6.20 o 5 1 0 2542.57 2171.09 449.53 o 6 1 0 365.34 280.60 56.75 o 7 1 0 199.64 163.34 34.78 o 8 1 0 43.81 42.32 14.52 o 0 2 0 945.89 1078.77 79.40 o 1 2 0 7.21 7.72 1.57 o 2 2 0 28.56 34.20 2.08 o 3 2 0 554.55 669.94 47.49 o 4 2 0 423.87 422.55 38.16 o 5 2 0 34.71 32.50 4.69 o 6 2 0 25.74 28.73 5.47 o 7 2 0 60.05 53.67 11.52 o 1 3 0 104.23 129.74 8.37 o 2 3 0 11.35 16.58 3.57 o 3 3 0 12.11 11.74 3.98 o 4 3 0 134.98 131.37 10.48 o 5 3 0 22.87 22.69 6.01 o 6 3 0 1.66 1.45 6.04 o 0 4 0 111.36 111.35 9.82 o 1 4 0 49.51 54.85 6.44 o 2 4 0 1.10 0.17 5.12 o 3 4 0 82.72 84.56 7.45 o 4 4 0 13.17 12.20 6.74 o -8 1 1 22.11 16.53 13.52 o -7 1 1 0.09 -1.35 4.75 o -6 1 1 352.31 284.18 62.03 o -5 1 1 2265.05 1988.56 414.88 o -4 1 1 148.93 115.64 14.70 o -3 1 1 126.15 124.59 17.22 o -2 1 1 1244.91 1407.09 120.54 o -1 1 1 10591.42 11988.95 988.28 o 0 1 1 5466.56 6905.01 329.35 o 1 1 1 1319.53 1483.71 104.81 o 2 1 1 1102.44 1065.60 99.77 o 3 1 1 1493.32 1303.49 170.54 o 4 1 1 378.22 298.66 12.58 o 5 1 1 4.21 3.08 3.80 o 6 1 1 423.65 268.68 33.55 o 7 1 1 100.78 71.73 30.30 o 8 1 1 0.11 7.51 12.77 o -7 2 1 296.13 250.16 34.24 o -6 2 1 115.34 103.38 14.10 o -5 2 1 4.61 3.43 4.16 o -4 2 1 1375.32 1427.34 138.78 o -3 2 1 1506.05 1703.54 139.00 o -2 2 1 1435.12 1713.85 92.18 o -1 2 1 2750.63 2958.66 244.99 o 0 2 1 2987.32 3566.82 167.80 o 1 2 1 2273.23 2446.95 192.34 o 2 2 1 368.30 408.48 26.35 o 3 2 1 859.24 954.84 39.03 o 4 2 1 3243.17 3278.23 296.35 o 5 2 1 296.44 260.26 26.58 o 6 2 1 27.47 24.67 5.56 o 7 2 1 181.62 149.74 37.31 o -6 3 1 119.00 101.95 8.98 o -5 3 1 519.34 492.77 41.78 o -4 3 1 87.21 92.36 8.35 o -3 3 1 82.92 80.62 6.61 o -2 3 1 1456.99 1586.59 102.57 o -1 3 1 1597.49 1902.54 108.88 o 0 3 1 28.61 35.71 8.91 o 1 3 1 510.85 595.30 32.01 o 2 3 1 1243.27 1436.94 95.85 o 3 3 1 1239.28 1315.70 90.86 o 4 3 1 60.50 64.70 6.21 o 5 3 1 257.54 239.77 15.13 o 6 3 1 274.44 250.82 45.20 o -4 4 1 328.26 300.82 16.43 o -3 4 1 108.71 130.57 9.94 o -2 4 1 157.73 155.44 20.82 o -1 4 1 9.31 14.61 5.47 o 0 4 1 676.87 748.16 46.21 o 1 4 1 320.42 348.12 34.84 o 2 4 1 10.46 13.49 5.80 o 3 4 1 52.31 57.54 7.01 o 4 4 1 139.81 156.09 12.36 o -8 0 2 115.33 140.97 17.28 o -7 0 2 325.18 375.09 19.53 o -6 0 2 3914.79 4884.63 52.08 o -2 0 2 10425.55 7910.49 4309.85 o -1 0 2 1877.38 2204.08 486.81 o 1 0 2 13655.15 15377.11 1447.26 o 2 0 2 4721.76 4186.75 1973.58 o 5 0 2 1493.22 1581.47 25.54 o 6 0 2 396.75 396.62 16.28 o -8 1 2 139.50 151.49 18.03 o -7 1 2 109.00 107.20 34.30 o -6 1 2 524.01 483.70 153.61 o -5 1 2 1291.94 1224.03 379.84 o -4 1 2 1524.82 1290.68 161.85 o -3 1 2 23.03 31.67 7.12 o -2 1 2 2688.66 3112.68 345.98 o -1 1 2 22311.06 24233.47 1694.17 o 0 1 2 36.78 57.11 1.99 o 1 1 2 407.42 429.77 43.52 o 2 1 2 4979.78 4774.27 471.76 o 3 1 2 6976.47 6164.68 730.50 o 4 1 2 359.07 317.38 40.45 o 5 1 2 107.30 73.36 8.76 o 6 1 2 930.54 574.81 66.35 o 7 1 2 438.07 550.86 24.29 o -7 2 2 53.75 57.38 7.21 o -6 2 2 135.62 118.48 15.53 o -5 2 2 163.08 157.93 17.51 o -4 2 2 62.18 61.26 6.87 o -3 2 2 843.30 876.84 72.75 o -2 2 2 1240.09 1619.73 63.31 o -1 2 2 1609.00 1871.47 151.82 o 0 2 2 1260.39 1502.03 63.50 o 1 2 2 1088.92 1169.12 90.58 o 2 2 2 488.96 571.46 33.28 o 3 2 2 128.43 142.02 3.92 o 4 2 2 1562.75 1631.84 156.11 o 5 2 2 161.66 141.61 14.85 o 6 2 2 46.17 50.06 11.64 o 7 2 2 25.52 16.05 7.82 o -6 3 2 7.20 8.02 6.39 o -5 3 2 37.21 42.90 6.34 o -4 3 2 3.32 5.06 4.25 o -3 3 2 3.79 4.87 3.67 o -2 3 2 121.29 126.04 9.72 o -1 3 2 3.26 5.76 2.93 o 0 3 2 21.55 28.19 3.10 o 1 3 2 0.43 1.01 2.71 o 2 3 2 4.00 6.26 3.47 o 3 3 2 3.66 6.86 4.16 o 4 3 2 117.40 114.34 7.39 o 5 3 2 18.23 13.17 5.56 o 6 3 2 4.39 -0.28 7.58 o -4 4 2 57.28 54.27 6.76 o -3 4 2 147.43 134.39 7.76 o -2 4 2 14.84 14.11 4.71 o -1 4 2 2.74 3.06 5.34 o 0 4 2 157.59 172.07 15.59 o 1 4 2 96.53 96.81 9.01 o 2 4 2 98.16 97.39 9.29 o 3 4 2 112.24 110.30 7.96 o 4 4 2 24.36 23.38 6.61 o -7 1 3 82.71 80.10 26.79 o -6 1 3 106.63 114.14 31.05 o -5 1 3 398.61 367.46 98.78 o -4 1 3 735.35 879.59 133.80 o -3 1 3 277.76 214.20 32.16 o -2 1 3 401.15 462.64 53.89 o -1 1 3 454.08 597.73 34.84 o 0 1 3 2478.78 2863.29 137.34 o 1 1 3 123.81 119.32 12.22 o 2 1 3 1264.55 1279.76 123.31 o 3 1 3 653.96 603.77 69.82 o 4 1 3 11.61 7.80 2.28 o 5 1 3 19.66 18.10 3.46 o 6 1 3 298.30 178.53 12.02 o -7 2 3 357.70 295.99 48.17 o -6 2 3 613.05 517.92 82.30 o -5 2 3 17.23 18.15 3.98 o -4 2 3 101.85 102.90 11.20 o -3 2 3 2405.21 2570.53 224.87 o -2 2 3 5128.41 6519.32 373.70 o -1 2 3 79.98 67.69 5.88 o 0 2 3 1027.56 1201.61 59.76 o 1 2 3 3905.53 4227.16 413.41 o 2 2 3 2466.05 2603.14 250.49 o 3 2 3 150.31 162.18 6.50 o 4 2 3 473.04 516.17 35.85 o 5 2 3 1159.56 1110.46 126.23 o 6 2 3 276.17 231.35 61.22 o 7 2 3 8.77 8.76 12.02 o -6 3 3 90.05 89.15 12.63 o -5 3 3 616.36 581.27 47.85 o -4 3 3 612.39 625.35 35.56 o -3 3 3 583.83 612.96 46.62 o -2 3 3 1038.47 1080.07 52.22 o -1 3 3 2137.52 2544.96 163.23 o 0 3 3 1518.54 1727.89 116.53 o 1 3 3 130.08 139.85 13.86 o 2 3 3 735.75 835.74 40.73 o 3 3 3 1931.68 2099.47 152.75 o 4 3 3 473.85 478.64 61.60 o 5 3 3 3.52 3.39 5.36 o 6 3 3 255.75 227.03 47.32 o -4 4 3 11.61 12.44 5.98 o -3 4 3 323.29 329.82 17.38 o -2 4 3 167.83 191.80 14.17 o -1 4 3 24.47 22.98 6.02 o 0 4 3 39.37 39.82 6.21 o 1 4 3 532.67 550.92 35.68 o 2 4 3 245.17 250.23 30.05 o 3 4 3 33.80 41.71 8.32 o 4 4 3 77.47 76.62 8.00 o -7 0 4 292.35 356.81 19.78 o -6 0 4 353.07 383.60 17.28 o -5 0 4 1905.67 2568.76 34.05 o -4 0 4 0.31 4.26 4.76 o -3 0 4 5881.75 8275.64 127.20 o -2 0 4 4481.97 5869.91 97.28 o -1 0 4 31.64 55.89 13.27 o 0 0 4 254.88 181.45 3.19 o 1 0 4 16142.75 15835.66 1861.78 o 2 0 4 11741.90 9551.65 2660.40 o 3 0 4 51.09 116.28 19.41 o 4 0 4 536.76 611.45 15.52 o 5 0 4 3307.57 3503.22 39.31 o 6 0 4 1047.75 1105.98 25.29 o -7 1 4 718.35 811.02 27.79 o -6 1 4 81.01 84.87 25.92 o -5 1 4 433.85 479.60 81.24 o -4 1 4 3489.26 4173.33 382.60 o -3 1 4 3187.88 3910.75 437.77 o -2 1 4 228.57 284.05 25.18 o -1 1 4 2725.12 2968.30 148.77 o 0 1 4 10467.09 10960.31 505.21 o 1 1 4 2584.02 2481.19 276.91 o 2 1 4 951.82 963.90 101.08 o 3 1 4 1823.76 1590.88 179.98 o 4 1 4 2632.63 2391.09 315.98 o 5 1 4 144.57 105.48 9.87 o 6 1 4 182.82 109.17 10.77 o 7 1 4 568.03 592.68 24.04 o -7 2 4 193.92 159.60 25.46 o -6 2 4 306.49 267.13 32.86 o -5 2 4 274.60 252.78 33.39 o -4 2 4 17.06 19.75 3.46 o -3 2 4 312.71 345.27 32.35 o -2 2 4 3140.23 3563.45 216.52 o -1 2 4 670.57 694.78 69.15 o 0 2 4 0.48 0.56 1.62 o 1 2 4 669.82 718.95 63.94 o 2 2 4 1779.56 1790.12 124.01 o 3 2 4 182.12 194.00 7.63 o 4 2 4 3.16 2.81 3.42 o 5 2 4 475.30 452.47 62.72 o 6 2 4 105.14 101.89 16.53 o 7 2 4 15.23 19.53 12.52 o -6 3 4 11.28 11.23 6.32 o -5 3 4 29.52 25.88 5.41 o -4 3 4 0.41 1.52 4.02 o -3 3 4 19.49 21.37 4.42 o -2 3 4 259.71 276.08 18.76 o -1 3 4 170.37 192.86 9.65 o 0 3 4 13.87 21.67 3.65 o 1 3 4 0.10 -0.17 2.43 o 2 3 4 3.03 3.08 3.24 o 3 3 4 135.56 161.88 14.37 o 4 3 4 24.49 26.66 5.33 o 5 3 4 8.30 9.34 6.84 o 6 3 4 1.60 0.83 7.81 o -4 4 4 1.26 -1.89 5.53 o -3 4 4 130.66 125.02 7.38 o -2 4 4 161.48 158.33 11.42 o -1 4 4 53.78 59.73 6.60 o 0 4 4 12.60 15.24 5.37 o 1 4 4 141.13 134.24 10.30 o 2 4 4 106.36 103.20 12.27 o 3 4 4 144.84 131.75 12.90 o 4 4 4 59.10 53.01 7.74 o -7 1 5 3.52 8.51 11.02 o -6 1 5 0.99 -1.03 5.04 o -5 1 5 60.00 64.90 7.05 o -4 1 5 1297.87 1547.00 148.77 o -3 1 5 937.69 1154.18 132.89 o -2 1 5 969.87 1331.05 115.76 o -1 1 5 829.60 867.74 50.67 o 0 1 5 4488.77 5080.39 337.35 o 1 1 5 1067.29 1118.29 132.82 o 2 1 5 2.21 2.75 1.81 o 3 1 5 1977.65 1952.07 231.23 o 4 1 5 1024.45 932.58 118.47 o 5 1 5 294.96 257.74 35.85 o 7 1 5 86.91 108.67 15.02 o -7 2 5 22.19 21.24 6.44 o -6 2 5 673.46 521.39 80.22 o -5 2 5 913.80 884.53 113.77 o -4 2 5 196.34 190.59 26.31 o -3 2 5 516.16 533.53 48.39 o -2 2 5 1317.69 1469.52 93.06 o -1 2 5 4188.91 4865.16 202.99 o 0 2 5 11.75 13.85 1.89 o 1 2 5 1746.04 1871.89 167.82 o 2 2 5 1859.96 1842.89 145.28 o 3 2 5 705.36 661.94 13.26 o 4 2 5 1.63 4.48 3.36 o 5 2 5 742.20 582.16 19.28 o 6 2 5 390.58 284.94 16.03 o 7 2 5 86.95 91.89 15.52 o -6 3 5 81.36 81.35 9.73 o -5 3 5 49.69 54.86 5.88 o -4 3 5 825.59 825.98 69.93 o -3 3 5 1185.18 1229.33 89.01 o -2 3 5 199.85 217.85 12.58 o -1 3 5 384.07 377.90 15.77 o 0 3 5 2464.70 2640.64 173.66 o 1 3 5 792.74 813.75 72.37 o 2 3 5 121.98 133.47 9.72 o 3 3 5 521.50 541.93 45.07 o 4 3 5 956.23 1017.19 172.77 o 5 3 5 202.10 179.69 31.05 o 6 3 5 8.34 10.34 8.30 o -4 4 5 70.68 60.23 7.01 o -3 4 5 184.44 163.62 10.88 o -2 4 5 327.78 356.90 16.98 o -1 4 5 232.09 252.71 12.58 o 0 4 5 51.10 52.10 6.54 o 1 4 5 227.91 226.73 12.13 o 2 4 5 437.77 449.76 40.81 o 3 4 5 198.93 189.41 23.41 o 4 4 5 0.03 0.65 7.91 o -7 0 6 186.55 230.11 17.78 o -6 0 6 511.57 570.64 19.78 o -5 0 6 3470.55 4444.69 44.57 o -4 0 6 2220.98 2995.40 21.39 o -3 0 6 1178.08 1682.57 14.19 o -2 0 6 9683.10 11781.12 59.58 o -1 0 6 15759.29 15234.05 566.89 o 0 0 6 3396.80 2248.02 64.85 o 1 0 6 2405.39 2063.09 165.26 o 2 0 6 7503.92 6348.56 1185.87 o 3 0 6 9840.07 11328.88 1240.94 o 4 0 6 105.02 113.77 16.78 o 5 0 6 300.75 304.23 14.02 o 6 0 6 1863.03 1708.17 32.30 o 7 0 6 153.43 146.73 14.77 o -7 1 6 263.09 308.98 19.78 o -6 1 6 908.95 824.41 258.28 o -5 1 6 5.63 3.99 3.68 o -4 1 6 1983.55 2441.78 225.31 o -3 1 6 2054.58 2189.57 250.35 o -2 1 6 2289.48 2672.25 228.75 o -1 1 6 418.03 398.85 19.88 o 0 1 6 5631.84 6201.62 343.38 o 1 1 6 7668.54 7345.25 820.81 o 2 1 6 15.22 13.04 1.63 o 3 1 6 394.83 387.31 41.27 o 4 1 6 3302.28 3059.92 399.10 o 5 1 6 864.57 703.35 134.44 o 6 1 6 33.91 40.56 10.77 o 7 1 6 209.98 235.87 18.53 o -7 2 6 41.32 46.33 7.22 o -6 2 6 34.14 34.87 5.26 o -5 2 6 338.73 345.36 42.61 o -4 2 6 256.22 250.48 31.37 o -3 2 6 1.46 1.21 2.90 o -2 2 6 7.47 11.57 2.83 o -1 2 6 1979.01 2240.72 100.19 o 0 2 6 157.46 169.46 9.18 o 1 2 6 184.48 187.95 18.43 o 2 2 6 245.19 231.73 16.08 o 3 2 6 566.36 567.65 26.71 o 4 2 6 24.74 30.49 3.50 o 5 2 6 74.14 74.87 9.77 o 7 2 6 10.77 13.77 12.52 o -6 3 6 0.10 4.08 5.43 o -5 3 6 6.77 5.21 4.77 o -4 3 6 5.49 6.05 4.30 o -3 3 6 88.60 84.25 5.78 o -2 3 6 0.07 2.75 3.65 o -1 3 6 12.74 11.52 3.62 o 0 3 6 8.04 12.58 3.34 o 1 3 6 35.99 34.92 4.19 o 2 3 6 2.89 3.10 2.93 o 3 3 6 87.51 97.49 7.24 o 4 3 6 1.77 5.51 7.51 o 5 3 6 0.43 5.49 6.77 o 6 3 6 4.19 5.26 12.27 o -4 4 6 0.74 1.96 5.85 o -3 4 6 42.52 34.00 6.09 o -2 4 6 240.03 222.85 16.77 o -1 4 6 97.13 100.47 7.41 o 0 4 6 16.52 22.83 5.74 o 1 4 6 6.30 4.72 6.31 o 2 4 6 14.71 14.45 6.77 o 3 4 6 186.59 161.96 15.90 o 4 4 6 0.31 -1.75 10.77 o -7 1 7 301.49 322.50 20.28 o -6 1 7 271.86 236.76 69.36 o -5 1 7 40.41 41.63 7.54 o -4 1 7 193.75 225.14 19.87 o -3 1 7 2658.88 3069.00 335.85 o -2 1 7 2143.05 2354.66 162.46 o -1 1 7 0.60 0.82 1.01 o 0 1 7 734.19 761.57 47.14 o 1 1 7 2467.79 2629.39 245.46 o 2 1 7 1538.80 1770.29 145.35 o 3 1 7 32.43 34.11 2.67 o 4 1 7 340.06 318.02 35.83 o 5 1 7 488.88 442.37 63.05 o 6 1 7 79.36 101.66 13.02 o 7 1 7 54.03 51.33 13.02 o -7 2 7 105.17 89.25 9.59 o -6 2 7 110.53 113.03 13.41 o -5 2 7 987.96 925.33 123.06 o -4 2 7 827.30 810.45 95.05 o -3 2 7 5.81 6.65 2.97 o -2 2 7 791.23 798.09 54.93 o -1 2 7 4397.08 4828.46 225.59 o 0 2 7 1128.49 1232.28 89.38 o 1 2 7 20.84 30.79 4.05 o 2 2 7 3651.29 3536.84 453.98 o 3 2 7 1872.03 1834.33 112.71 o 4 2 7 621.40 563.22 58.86 o 5 2 7 64.42 60.65 14.65 o 7 2 7 390.52 401.13 24.29 o -6 3 7 329.29 311.53 38.89 o -5 3 7 10.40 6.46 4.74 o -4 3 7 143.21 147.63 10.26 o -3 3 7 696.27 698.60 51.10 o -2 3 7 1218.62 1246.46 85.80 o 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