#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019091.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_2019091_Fobs loop_ _publ_author_name 'Gomes, Ligia Rebelo' 'Low, John Nicolson' 'Rodrigues, Ana S. M. C.' 'Wardell, James L.' 'de Souza, Marcus V. N.' 'Noguiera, Thais C. M.' 'Pinheiro, Alessandra C.' _publ_section_title ; Comparison of the structure of (E)-2-(2-benzylidenehydrazinylidene)quinoxaline with those of its chloro- and bromobenzylidene analogues ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 920 _journal_page_last 926 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.430 _cell_angle_gamma 90.000 _cell_length_a 32.1400 _cell_length_b 6.8820 _cell_length_c 12.4500 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file sk34882bsup4.hkl _[local]_cod_data_source_block 2b #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2012ncs0889' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.81 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 4250.26 3921.64 25.64 o 8 0 0 780.80 645.33 7.12 o 10 0 0 495.63 398.02 4.96 o 12 0 0 2782.19 2619.97 34.54 o 14 0 0 68272.88 75214.04 1254.22 o 16 0 0 83.50 5.21 1.96 o 18 0 0 351.73 231.13 11.37 o 20 0 0 277.62 220.66 18.27 o 22 0 0 1044.36 889.78 28.22 o 24 0 0 2058.79 2006.40 34.76 o 26 0 0 584.20 659.97 13.48 o 28 0 0 302.26 280.03 19.51 o 30 0 0 6612.70 6175.46 143.56 o 32 0 0 4605.17 4548.61 77.91 o 34 0 0 1628.50 1804.92 77.53 o 36 0 0 1114.75 1201.29 58.62 o 1 1 0 819.20 389.62 13.60 o 3 1 0 3369.30 2146.37 44.13 o 5 1 0 4913.06 3966.25 30.56 o 7 1 0 213.73 196.57 10.86 o 9 1 0 1.59 38.59 6.53 o 11 1 0 145.27 161.31 6.31 o 13 1 0 236.75 328.94 11.74 o 15 1 0 1191.78 1183.69 16.32 o 17 1 0 262.44 158.50 7.74 o 19 1 0 398.97 361.14 14.93 o 21 1 0 449.55 401.82 11.05 o 23 1 0 17.10 41.44 9.16 o 25 1 0 20.58 35.32 5.13 o 27 1 0 943.76 737.70 26.83 o 29 1 0 538.46 316.18 11.79 o 31 1 0 604.97 512.60 31.84 o 33 1 0 0.03 17.26 6.21 o 35 1 0 252.17 173.34 19.46 o 0 2 0 13165.13 13010.03 106.20 o 2 2 0 137502.09 139777.94 389.05 o 4 2 0 24697.90 24783.13 317.05 o 6 2 0 1475.35 1300.74 25.33 o 8 2 0 452.29 444.04 13.66 o 10 2 0 120.05 161.87 7.56 o 12 2 0 11695.42 12469.37 60.13 o 14 2 0 3628.00 3494.27 20.46 o 16 2 0 10310.93 10311.28 43.70 o 18 2 0 430.91 585.90 9.77 o 20 2 0 548.43 466.19 22.18 o 22 2 0 1092.25 990.44 18.25 o 24 2 0 86.45 90.07 8.59 o 26 2 0 676.78 634.13 31.43 o 28 2 0 1633.84 1398.78 144.84 o 30 2 0 631.24 610.43 38.10 o 32 2 0 3535.55 3705.75 62.89 o 34 2 0 1668.28 1745.30 41.97 o 1 3 0 591.10 541.69 12.03 o 3 3 0 43.58 37.04 5.01 o 5 3 0 679.86 564.16 9.87 o 7 3 0 2747.55 2682.15 24.68 o 9 3 0 36.84 282.90 36.88 o 11 3 0 0.00 103.73 17.74 o 13 3 0 14.92 214.40 52.78 o 15 3 0 1850.08 1820.09 27.28 o 17 3 0 2392.01 2102.15 27.36 o 19 3 0 906.13 827.15 16.06 o 21 3 0 682.92 794.88 45.57 o 23 3 0 259.10 491.97 33.98 o 25 3 0 1066.37 1092.12 20.45 o 27 3 0 504.96 341.56 34.89 o 29 3 0 12.22 27.61 16.67 o 31 3 0 10.12 28.72 10.38 o 33 3 0 1458.57 908.23 144.48 o 0 4 0 0.27 35.54 17.12 o 2 4 0 1756.45 1724.47 34.64 o 4 4 0 16791.79 16808.04 151.70 o 6 4 0 9795.13 10135.68 188.30 o 8 4 0 2424.83 2335.86 59.08 o 10 4 0 2533.25 2587.64 150.57 o 12 4 0 147.97 170.19 27.78 o 14 4 0 106.02 154.08 21.32 o 16 4 0 498.39 484.74 21.07 o 18 4 0 2094.86 2051.70 43.78 o 20 4 0 527.40 534.30 52.12 o 22 4 0 364.76 456.82 32.79 o 24 4 0 500.78 500.09 40.10 o 26 4 0 16.43 20.73 10.40 o 28 4 0 301.12 281.84 22.26 o 30 4 0 254.09 268.22 23.50 o 1 5 0 189.31 196.51 24.10 o 3 5 0 509.97 649.04 42.26 o 5 5 0 43.50 98.94 24.51 o 7 5 0 309.46 340.10 26.03 o 9 5 0 328.29 467.54 26.50 o 11 5 0 24.82 183.12 24.97 o 13 5 0 302.47 496.00 51.97 o 15 5 0 663.38 716.32 36.20 o 17 5 0 1876.88 1804.24 36.72 o 19 5 0 202.39 239.42 29.80 o 21 5 0 148.09 225.48 26.32 o 23 5 0 223.71 313.71 39.40 o 25 5 0 182.38 207.74 21.87 o 27 5 0 120.98 72.55 17.38 o 2 6 0 83.35 162.38 23.91 o 4 6 0 1329.85 1203.55 52.35 o 6 6 0 1925.34 1905.84 67.91 o 8 6 0 5613.09 5286.99 111.36 o 10 6 0 787.24 721.40 39.70 o 12 6 0 103.94 123.34 37.53 o 14 6 0 88.54 190.93 24.08 o 16 6 0 4.07 9.13 7.71 o 18 6 0 151.78 90.65 21.97 o 20 6 0 107.27 110.33 15.74 o 22 6 0 214.83 193.46 20.86 o 24 6 0 507.42 437.89 28.92 o 1 7 0 117.37 118.70 22.27 o 3 7 0 1.38 21.46 16.84 o 5 7 0 6.92 26.72 25.54 o 7 7 0 64.35 59.17 24.47 o 9 7 0 440.75 322.32 24.89 o 11 7 0 21.88 74.75 32.47 o 13 7 0 53.81 161.19 21.85 o 15 7 0 424.48 404.77 36.88 o 17 7 0 13.83 29.54 27.46 o 0 8 0 118.15 244.55 35.90 o 2 8 0 24.67 100.52 18.46 o 6 8 0 304.02 304.09 30.69 o -35 1 1 296.67 395.28 32.41 o -33 1 1 659.48 816.06 20.81 o -31 1 1 1045.15 1108.83 33.50 o -29 1 1 5317.48 5135.76 55.94 o -27 1 1 1687.62 1691.68 33.69 o -25 1 1 817.24 814.47 20.14 o -23 1 1 130.33 125.09 8.66 o -21 1 1 621.81 680.66 12.40 o -19 1 1 2207.89 1988.73 11.06 o -17 1 1 1658.18 1451.05 18.44 o -15 1 1 10.82 9.14 2.32 o -13 1 1 4509.40 4284.92 32.33 o -11 1 1 5282.70 5076.72 30.07 o -9 1 1 6237.06 6042.23 22.44 o -7 1 1 8045.21 7688.04 38.01 o -5 1 1 11230.20 11255.27 60.01 o -3 1 1 18.81 32.03 2.99 o -1 1 1 791.67 800.88 6.55 o 1 1 1 2947.02 2740.94 16.49 o 3 1 1 39981.25 39788.03 228.61 o 5 1 1 31991.42 31046.20 141.33 o 7 1 1 14895.54 14590.71 55.32 o 9 1 1 5916.31 5761.48 29.87 o 11 1 1 365.81 389.31 6.08 o 13 1 1 5075.21 5373.71 15.96 o 15 1 1 2649.36 2489.53 17.31 o 17 1 1 3820.62 3767.54 19.70 o 19 1 1 6344.39 6423.71 80.51 o 21 1 1 2106.94 2254.96 15.45 o 23 1 1 267.92 284.84 16.74 o 25 1 1 360.07 344.22 13.89 o 27 1 1 2360.47 2283.79 23.16 o 29 1 1 55.91 78.74 6.18 o 31 1 1 809.88 844.88 26.38 o 33 1 1 527.06 533.96 17.91 o 35 1 1 896.10 895.55 30.71 o -34 2 1 225.93 151.90 20.21 o -32 2 1 1284.49 1150.51 98.85 o -30 2 1 2.97 21.69 5.90 o -28 2 1 23.49 14.55 4.47 o -26 2 1 413.40 303.81 20.18 o -24 2 1 231.77 195.53 16.95 o -22 2 1 246.46 259.97 13.52 o -20 2 1 20.11 123.69 21.38 o -18 2 1 2.20 305.44 30.36 o -16 2 1 6824.38 6721.06 43.41 o -14 2 1 2037.43 1912.51 34.65 o -12 2 1 10.51 25.86 4.75 o -10 2 1 423.99 347.98 11.19 o -8 2 1 4400.15 3985.17 57.64 o -6 2 1 1153.32 1342.54 31.89 o 4 2 1 16700.24 15312.72 277.72 o 6 2 1 41.34 141.99 23.66 o 8 2 1 1981.73 1845.49 32.61 o 10 2 1 573.79 1262.49 35.93 o 12 2 1 15389.21 15460.52 69.47 o 14 2 1 524.01 838.27 38.78 o 16 2 1 2939.37 2792.74 54.93 o 20 2 1 9.26 9.60 2.88 o 22 2 1 1737.20 1684.97 56.51 o 24 2 1 27.86 72.53 9.05 o 26 2 1 1325.53 1118.54 43.85 o 28 2 1 288.63 368.78 53.26 o 30 2 1 2009.39 1740.58 123.22 o 32 2 1 49.05 36.20 6.75 o 34 2 1 200.50 130.27 15.44 o -33 3 1 73.94 105.47 9.76 o -31 3 1 1904.66 2092.76 46.96 o -29 3 1 336.28 349.17 24.75 o -27 3 1 1346.75 1291.72 39.96 o -25 3 1 93.09 111.32 10.69 o -23 3 1 65.90 89.64 15.79 o -21 3 1 24.09 30.66 6.94 o -19 3 1 750.40 798.45 21.37 o -17 3 1 60.28 43.31 6.65 o -15 3 1 1438.77 1358.25 25.50 o -13 3 1 17.51 17.35 4.76 o -11 3 1 1584.37 1602.03 38.72 o -9 3 1 1305.29 1233.74 27.09 o -7 3 1 7591.65 7516.24 28.71 o -5 3 1 381.83 385.09 8.01 o -3 3 1 1.69 29.42 8.67 o -1 3 1 169.18 141.98 8.54 o 1 3 1 6341.71 6440.38 34.61 o 3 3 1 2190.73 2059.18 17.66 o 5 3 1 5358.55 5515.65 58.29 o 7 3 1 3723.97 3625.38 45.52 o 9 3 1 2404.93 2313.52 16.69 o 11 3 1 408.87 498.79 21.57 o 13 3 1 40.02 39.47 6.75 o 15 3 1 2361.01 2621.96 36.32 o 17 3 1 796.51 780.03 14.69 o 19 3 1 280.53 310.03 21.38 o 21 3 1 886.58 915.56 20.32 o 23 3 1 349.87 410.27 20.49 o 25 3 1 1741.47 1719.13 16.59 o 27 3 1 10.93 33.01 9.97 o 29 3 1 239.09 251.16 18.48 o 31 3 1 157.92 170.44 18.53 o -32 4 1 65.14 54.56 15.52 o -30 4 1 421.84 333.78 26.36 o -28 4 1 14.37 47.32 12.34 o -26 4 1 26.04 32.35 8.48 o -24 4 1 1718.71 1561.64 91.03 o -22 4 1 73.27 160.42 25.49 o -20 4 1 170.63 360.38 104.80 o -18 4 1 2852.34 3048.00 152.05 o -16 4 1 1947.95 1974.87 60.13 o -14 4 1 1194.13 1177.86 33.81 o -12 4 1 439.55 438.83 29.26 o -10 4 1 1089.19 1100.65 27.75 o -8 4 1 253.51 287.47 24.20 o -6 4 1 16840.50 17683.87 338.99 o -4 4 1 36441.61 36878.26 1118.64 o -2 4 1 2675.38 2317.96 35.76 o 0 4 1 2231.67 2303.13 53.17 o 2 4 1 705.35 789.55 48.24 o 4 4 1 235.81 291.36 81.53 o 6 4 1 8659.58 8239.21 99.09 o 8 4 1 306.89 1437.25 185.37 o 10 4 1 2216.53 2839.51 86.00 o 12 4 1 276.22 309.29 28.36 o 14 4 1 139.82 134.84 17.48 o 16 4 1 42.51 47.52 12.21 o 18 4 1 7.40 48.11 35.61 o 20 4 1 7544.83 7054.74 92.54 o 22 4 1 477.90 438.90 24.88 o 24 4 1 2188.80 1957.84 57.04 o 26 4 1 1.73 60.18 27.65 o 28 4 1 169.22 190.71 28.05 o 30 4 1 311.53 263.31 39.54 o -29 5 1 56.65 64.06 12.46 o -27 5 1 129.13 178.68 17.73 o -25 5 1 95.24 104.46 12.11 o -23 5 1 584.02 690.69 48.06 o -21 5 1 152.54 235.59 22.55 o -19 5 1 366.41 408.78 31.10 o -17 5 1 213.05 227.60 22.61 o -15 5 1 47.75 35.55 11.21 o -13 5 1 11.67 25.19 11.94 o -11 5 1 128.25 182.20 19.38 o -9 5 1 1606.75 1510.52 30.30 o -7 5 1 328.80 331.14 16.79 o -5 5 1 97.17 69.20 13.87 o -3 5 1 220.14 252.19 26.66 o -1 5 1 921.87 889.31 93.75 o 1 5 1 390.11 419.51 29.35 o 3 5 1 151.76 132.80 19.32 o 5 5 1 60.94 36.94 14.80 o 7 5 1 640.11 585.94 29.05 o 9 5 1 90.83 144.71 30.82 o 11 5 1 87.03 112.49 20.64 o 13 5 1 77.89 98.75 14.86 o 15 5 1 3.46 27.60 11.88 o 17 5 1 146.65 146.04 20.78 o 19 5 1 67.17 87.57 13.60 o 21 5 1 181.17 242.93 21.80 o 23 5 1 1520.55 1539.46 58.49 o 25 5 1 144.01 146.20 17.86 o 27 5 1 24.97 15.77 7.38 o -24 6 1 105.00 85.27 14.02 o -22 6 1 3435.73 2934.69 75.84 o -20 6 1 1566.77 1916.12 130.71 o -18 6 1 1525.79 1467.45 64.24 o -16 6 1 174.54 200.02 19.70 o -14 6 1 83.13 78.14 13.65 o -12 6 1 510.44 496.37 34.20 o -4 6 1 1114.48 987.64 47.13 o -2 6 1 451.57 361.26 36.54 o 0 6 1 0.84 18.86 15.41 o 2 6 1 413.07 357.29 31.15 o 4 6 1 63.68 47.92 22.76 o 6 6 1 1321.38 1218.13 51.71 o 8 6 1 182.77 649.11 60.20 o 10 6 1 1128.49 1301.21 54.13 o 12 6 1 25.51 45.18 15.00 o 14 6 1 12.97 58.84 21.66 o 16 6 1 76.40 108.01 19.30 o 18 6 1 177.80 228.45 29.42 o 20 6 1 14.08 24.80 10.49 o 22 6 1 2855.12 2754.02 117.54 o -19 7 1 1346.98 1516.89 47.81 o -17 7 1 7.18 40.03 14.36 o -15 7 1 15.06 18.62 13.50 o -13 7 1 101.56 126.63 23.36 o -11 7 1 54.63 62.16 23.06 o -9 7 1 45.95 0.85 13.66 o -7 7 1 152.71 182.53 25.17 o -5 7 1 544.34 441.19 44.57 o -1 7 1 8.46 23.78 14.45 o 1 7 1 82.52 27.97 10.73 o 3 7 1 0.01 13.36 11.63 o 5 7 1 39.90 43.85 19.60 o 7 7 1 86.36 119.19 20.51 o 9 7 1 82.00 114.97 17.52 o 11 7 1 35.22 11.52 13.97 o 13 7 1 207.40 193.77 27.79 o 15 7 1 13.07 44.25 37.04 o 17 7 1 0.55 35.21 10.75 o -4 8 1 109.01 91.59 26.57 o -2 8 1 24.78 30.73 21.05 o 0 8 1 9.79 40.82 18.81 o 2 8 1 17.30 32.27 27.53 o 4 8 1 528.93 491.85 51.54 o 6 8 1 130.53 135.99 31.90 o -36 0 2 8.89 20.39 12.28 o -34 0 2 38.38 45.04 10.43 o -32 0 2 848.13 978.55 57.46 o -30 0 2 1085.71 1011.05 61.26 o -28 0 2 6274.15 6440.63 73.64 o -26 0 2 6863.35 7257.84 311.47 o -24 0 2 878.47 854.14 27.36 o -22 0 2 316.82 375.58 28.77 o -20 0 2 0.71 19.90 7.50 o -18 0 2 475.35 663.21 75.07 o -16 0 2 1867.50 1920.21 55.83 o -14 0 2 1614.51 1444.34 78.09 o -12 0 2 4576.83 4206.72 54.77 o -10 0 2 18232.63 18793.09 101.85 o -8 0 2 1780.66 1550.96 11.21 o -6 0 2 187.85 194.58 6.40 o -4 0 2 12788.43 12872.91 62.70 o -2 0 2 1964.59 1937.56 10.11 o 2 0 2 59035.79 57139.56 118.40 o 4 0 2 1279.72 1396.23 9.71 o 6 0 2 11630.05 10655.80 43.13 o 8 0 2 6087.30 5904.82 46.24 o 10 0 2 0.43 23.78 3.52 o 12 0 2 1518.21 1268.51 9.19 o 14 0 2 21587.41 25201.48 115.72 o 16 0 2 22930.20 25136.99 990.28 o 18 0 2 246.83 333.70 24.10 o 20 0 2 3232.14 3620.68 64.76 o 22 0 2 1888.89 1859.25 20.12 o 24 0 2 2623.05 2582.99 51.33 o 26 0 2 1732.88 1813.52 33.53 o 28 0 2 1019.69 877.16 28.54 o 30 0 2 2224.87 1857.80 38.10 o 32 0 2 0.05 9.27 14.64 o -37 1 2 48.77 17.49 9.07 o -35 1 2 63.29 61.42 16.42 o -33 1 2 223.72 211.56 21.67 o -31 1 2 1564.73 1413.08 72.24 o -29 1 2 632.50 550.48 54.13 o -27 1 2 2348.02 2184.57 49.13 o -25 1 2 229.57 258.25 16.85 o -23 1 2 233.23 170.67 15.20 o -21 1 2 54.03 50.63 6.45 o -19 1 2 13.90 9.60 2.62 o -17 1 2 803.79 881.83 18.21 o -15 1 2 599.71 523.38 54.97 o -13 1 2 641.14 526.59 8.49 o -11 1 2 407.60 339.32 7.18 o -9 1 2 908.12 860.67 11.04 o -7 1 2 23.41 28.30 2.56 o -5 1 2 1868.66 1701.20 54.16 o -3 1 2 600.03 691.14 16.68 o -1 1 2 173.92 361.80 18.39 o 1 1 2 3911.06 2931.47 111.23 o 3 1 2 51.74 63.50 5.36 o 5 1 2 8022.38 7260.82 81.67 o 7 1 2 128.25 181.84 30.27 o 9 1 2 2491.61 2489.62 18.74 o 11 1 2 928.45 1029.87 13.37 o 13 1 2 450.29 456.84 10.09 o 15 1 2 28.55 118.06 7.29 o 17 1 2 905.29 865.18 19.91 o 19 1 2 272.68 195.17 14.82 o 21 1 2 15.77 10.64 3.29 o 23 1 2 65.36 57.80 4.40 o 25 1 2 329.99 194.26 16.30 o 27 1 2 86.95 56.76 6.24 o 29 1 2 200.13 107.34 10.43 o 31 1 2 256.57 115.89 17.42 o 33 1 2 337.86 209.02 23.20 o -36 2 2 144.80 187.17 19.01 o -34 2 2 193.64 180.12 16.47 o -32 2 2 121.27 174.92 15.39 o -30 2 2 1026.98 1140.92 28.22 o -28 2 2 245.91 314.31 26.67 o -26 2 2 6116.54 6043.84 103.32 o -24 2 2 1039.10 1059.13 16.19 o -22 2 2 157.46 171.00 13.11 o -20 2 2 71.91 80.29 8.17 o -18 2 2 308.49 364.59 14.02 o -16 2 2 32.46 38.18 4.11 o -14 2 2 837.75 726.68 15.04 o -12 2 2 5653.33 5559.74 21.45 o -10 2 2 2509.96 2296.18 23.73 o -8 2 2 2062.23 2081.14 24.24 o -6 2 2 2485.34 2428.03 15.65 o -4 2 2 406.59 431.47 8.13 o -2 2 2 29812.24 30530.17 254.84 o 0 2 2 1775.78 1625.04 9.34 o 2 2 2 293.53 301.15 6.80 o 4 2 2 16893.46 16784.15 78.16 o 6 2 2 1633.11 1569.49 17.07 o 8 2 2 910.97 803.75 8.92 o 10 2 2 333.91 244.53 11.27 o 12 2 2 9153.01 10463.35 83.46 o 14 2 2 1008.32 1125.03 16.98 o 16 2 2 328.01 457.95 14.22 o 18 2 2 6809.40 7339.00 58.47 o 20 2 2 46.21 61.85 5.74 o 22 2 2 1264.51 1339.74 18.94 o 24 2 2 2056.26 2115.81 28.22 o 26 2 2 0.06 13.54 3.96 o 28 2 2 1024.34 949.38 24.75 o 30 2 2 14.39 36.48 7.97 o 32 2 2 542.16 506.49 30.79 o -35 3 2 179.47 183.94 22.42 o -33 3 2 507.59 395.03 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