#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019094.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_2019094_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 109.096 _cell_angle_gamma 90.000 _cell_length_a 32.7809 _cell_length_b 6.8748 _cell_length_c 12.4657 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sk34883bsup7.hkl _[local]_cod_data_source_block 3b #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2012ncs0895' _shelx_refln_list_code 4 _shelx_f_calc_maximum 460.14 _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 0 281.10 273.41 21.90 o 8 0 0 1003.60 868.09 45.68 o 10 0 0 5462.14 5230.04 50.39 o 12 0 0 23146.83 23169.50 185.57 o 14 0 0 129004.03 141255.78 1306.07 o 16 0 0 7723.13 6064.86 78.38 o 18 0 0 12573.87 11566.54 141.33 o 20 0 0 9116.01 9180.02 118.71 o 22 0 0 6209.07 6161.27 153.63 o 24 0 0 2075.91 2011.02 92.83 o 26 0 0 3353.71 3210.43 169.34 o 28 0 0 1810.09 1961.54 140.68 o 30 0 0 26032.69 27612.30 201.07 o 32 0 0 13898.92 15223.18 204.72 o 34 0 0 6639.61 7486.92 287.41 o 36 0 0 3570.22 4258.45 155.04 o 38 0 0 865.25 1033.76 78.47 o 40 0 0 168.88 146.57 71.03 o 3 1 0 306.16 351.32 15.54 o 5 1 0 9839.69 9104.37 88.59 o 7 1 0 599.97 537.71 15.92 o 9 1 0 45.16 85.59 10.49 o 11 1 0 1116.48 1099.17 32.07 o 13 1 0 567.41 416.89 16.49 o 15 1 0 5054.53 4836.55 57.24 o 17 1 0 2935.54 2391.96 45.29 o 19 1 0 2427.51 2208.97 50.97 o 21 1 0 1272.41 1098.54 49.73 o 23 1 0 7.62 64.26 15.94 o 25 1 0 178.84 182.36 19.84 o 27 1 0 1442.21 1164.59 45.86 o 29 1 0 41.06 69.06 20.61 o 31 1 0 2459.35 2375.82 106.72 o 33 1 0 304.12 300.47 28.30 o 35 1 0 918.21 832.22 53.88 o 37 1 0 7.92 91.26 23.96 o 39 1 0 215.62 197.95 28.95 o 2 2 0 198248.66 208372.95 237.64 o 4 2 0 10891.06 11461.09 114.28 o 6 2 0 5697.83 5330.94 38.48 o 8 2 0 400.10 388.59 17.57 o 10 2 0 543.64 553.45 30.93 o 12 2 0 27440.09 28692.14 200.63 o 14 2 0 15460.11 15082.76 124.67 o 16 2 0 25914.86 26359.15 202.99 o 18 2 0 1312.14 1017.39 33.93 o 20 2 0 6521.66 6464.35 79.02 o 22 2 0 4137.59 4078.48 106.64 o 24 2 0 138.05 136.56 16.92 o 26 2 0 18.10 64.49 23.48 o 28 2 0 6983.10 7018.52 117.71 o 30 2 0 4621.73 4772.18 145.42 o 32 2 0 10426.09 11133.88 226.70 o 34 2 0 3895.32 4438.11 160.50 o 36 2 0 1332.24 1468.96 85.98 o 38 2 0 1060.25 1222.07 93.33 o 1 3 0 11873.95 10582.00 177.97 o 3 3 0 4103.16 3674.90 50.70 o 5 3 0 5988.60 5841.06 77.16 o 7 3 0 5060.59 5518.94 62.96 o 9 3 0 334.19 716.66 32.99 o 11 3 0 1966.79 2010.93 36.82 o 13 3 0 5250.37 5098.62 71.09 o 15 3 0 14370.64 13557.53 162.63 o 17 3 0 13201.23 12208.79 198.73 o 19 3 0 7609.15 7206.08 154.72 o 21 3 0 3345.28 3749.89 63.70 o 23 3 0 424.19 452.82 31.56 o 25 3 0 2020.64 1949.13 71.54 o 27 3 0 1668.93 1636.72 105.41 o 29 3 0 1331.46 1254.80 56.53 o 31 3 0 2609.45 2505.63 93.55 o 33 3 0 5743.13 5218.28 223.83 o 35 3 0 579.82 468.01 52.00 o 37 3 0 1172.98 779.17 69.53 o 0 4 0 115.31 111.97 23.11 o 2 4 0 2451.77 2391.87 56.17 o 4 4 0 18146.97 18704.70 242.56 o 6 4 0 8620.85 9372.58 95.95 o 8 4 0 2617.01 2662.29 67.30 o 10 4 0 2839.05 2972.38 61.73 o 12 4 0 185.11 162.12 21.58 o 14 4 0 326.01 237.53 29.33 o 16 4 0 1237.11 1185.60 50.11 o 18 4 0 2552.19 2821.00 75.61 o 20 4 0 217.49 298.74 31.75 o 22 4 0 961.53 997.36 45.56 o 24 4 0 548.73 519.25 40.21 o 26 4 0 143.36 166.70 26.10 o 28 4 0 405.15 346.71 36.32 o 30 4 0 289.09 289.12 42.65 o 32 4 0 111.65 123.39 34.57 o 34 4 0 1107.60 1010.97 80.37 o 1 5 0 5151.47 4735.88 130.30 o 3 5 0 4644.98 4704.01 77.59 o 5 5 0 646.68 757.30 50.35 o 7 5 0 1135.21 1235.53 34.66 o 9 5 0 111.10 292.31 56.54 o 11 5 0 587.46 877.91 44.97 o 13 5 0 4058.66 4164.75 86.10 o 15 5 0 5863.40 5829.21 110.52 o 17 5 0 7640.84 7795.03 173.31 o 19 5 0 2305.28 2376.86 88.31 o 21 5 0 1764.05 1915.76 94.71 o 23 5 0 492.93 612.38 45.76 o 25 5 0 328.82 304.75 32.35 o 27 5 0 585.99 525.02 49.17 o 29 5 0 1265.58 1210.57 86.84 o 31 5 0 1245.68 1315.79 75.45 o 33 5 0 1444.08 1299.64 77.06 o 0 6 0 1637.22 1731.86 103.07 o 2 6 0 774.33 924.95 42.60 o 4 6 0 434.67 307.46 29.34 o 6 6 0 1034.67 982.55 45.35 o 8 6 0 5066.90 5139.10 70.94 o 10 6 0 1474.71 1573.60 55.16 o 12 6 0 48.31 82.97 25.80 o 14 6 0 766.79 872.94 54.08 o 16 6 0 295.65 383.18 42.43 o 18 6 0 3.89 30.62 25.89 o 20 6 0 21.52 107.29 23.40 o 22 6 0 319.22 214.57 39.68 o 24 6 0 505.08 443.26 44.00 o 26 6 0 55.72 85.72 38.65 o 28 6 0 114.65 172.93 31.88 o 1 7 0 794.50 767.74 42.23 o 3 7 0 263.74 350.11 43.15 o 5 7 0 153.96 138.17 22.82 o 7 7 0 3.01 93.42 22.32 o 9 7 0 408.36 346.53 38.09 o 11 7 0 33.06 157.93 27.45 o 13 7 0 410.74 361.76 40.09 o 15 7 0 1211.20 1123.70 65.11 o 17 7 0 249.20 258.56 43.59 o 19 7 0 474.06 425.05 40.85 o 21 7 0 432.92 363.81 46.53 o 23 7 0 1.99 100.60 26.68 o 0 8 0 763.36 952.86 75.70 o 2 8 0 420.51 487.39 54.97 o 4 8 0 91.21 87.18 26.55 o 6 8 0 79.77 88.42 28.07 o 8 8 0 15.59 72.65 23.75 o 10 8 0 572.49 402.26 45.32 o 12 8 0 1815.27 1856.33 109.95 o 14 8 0 33.14 107.69 22.35 o 16 8 0 705.10 692.69 83.10 o -39 1 1 1066.07 1013.31 79.89 o -37 1 1 21.81 99.49 31.42 o -35 1 1 1264.10 1424.09 69.92 o -33 1 1 4052.37 4912.58 137.07 o -31 1 1 6077.88 7128.73 163.31 o -29 1 1 17703.26 18672.71 204.03 o -27 1 1 11894.48 12031.49 217.33 o -25 1 1 6618.29 6579.69 108.15 o -23 1 1 1833.84 1687.71 50.95 o -21 1 1 819.19 895.73 62.59 o -19 1 1 8563.87 8302.57 74.98 o -17 1 1 15371.40 14787.85 197.24 o -15 1 1 10552.74 9566.36 91.44 o -13 1 1 27255.51 26767.55 213.24 o -11 1 1 26472.00 26087.85 137.77 o -9 1 1 21366.18 20809.70 129.51 o -7 1 1 15365.65 15050.21 124.07 o -5 1 1 10888.81 11149.33 77.60 o -3 1 1 1648.66 1589.12 19.91 o -1 1 1 12319.08 12207.60 92.68 o 1 1 1 27047.49 26169.50 99.14 o 3 1 1 106000.38 106192.77 497.07 o 5 1 1 83428.50 84451.36 309.48 o 7 1 1 40488.20 41086.33 165.26 o 9 1 1 12712.18 12800.12 90.57 o 11 1 1 80.93 77.23 10.97 o 13 1 1 12129.01 12592.13 105.83 o 15 1 1 14133.00 13588.21 129.46 o 17 1 1 23418.91 23120.03 221.67 o 19 1 1 26537.85 26875.74 224.56 o 21 1 1 13377.26 13925.28 229.43 o 23 1 1 5097.54 5195.63 94.41 o 25 1 1 3312.22 3097.07 135.38 o 27 1 1 2208.61 1756.68 158.79 o 29 1 1 1818.27 1931.86 74.88 o 31 1 1 4705.93 5023.32 145.37 o 33 1 1 5083.93 5917.48 148.37 o 35 1 1 6723.96 7234.79 163.65 o 37 1 1 5606.37 5842.06 126.27 o 39 1 1 4483.18 4445.37 195.31 o -38 2 1 469.16 386.34 55.68 o -36 2 1 293.53 212.12 29.31 o -34 2 1 1032.15 919.45 59.75 o -32 2 1 5599.48 5231.81 172.18 o -30 2 1 2801.04 2592.78 79.10 o -28 2 1 1443.20 1341.73 62.46 o -26 2 1 2736.76 2488.37 66.91 o -24 2 1 1530.53 1378.14 96.49 o -22 2 1 612.93 658.43 31.58 o -20 2 1 23.23 87.36 15.50 o -18 2 1 579.07 684.04 28.16 o -16 2 1 17877.31 17894.71 127.35 o -14 2 1 14382.84 13680.62 127.92 o -12 2 1 5786.15 5339.23 54.48 o -10 2 1 5849.35 5431.43 65.51 o -8 2 1 11346.16 10789.77 63.45 o -6 2 1 2728.66 2880.87 45.27 o -4 2 1 4087.65 4768.94 121.63 o -2 2 1 211725.23 204270.67 1373.46 o 0 2 1 779.92 640.92 33.80 o 2 2 1 5030.64 5325.53 65.31 o 4 2 1 41490.98 39204.02 367.25 o 6 2 1 2891.74 2634.79 35.31 o 8 2 1 6882.54 6588.49 70.04 o 10 2 1 738.32 1272.67 53.89 o 12 2 1 18809.03 20110.66 215.66 o 14 2 1 45.21 79.00 12.96 o 16 2 1 66.04 87.68 13.36 o 18 2 1 18082.80 17839.92 186.61 o 20 2 1 2868.33 2548.03 90.96 o 22 2 1 6828.41 6125.09 140.90 o 24 2 1 399.88 325.78 26.82 o 26 2 1 1835.87 1543.32 64.62 o 28 2 1 1668.22 1403.57 64.92 o 30 2 1 3508.51 3021.97 109.18 o 32 2 1 170.25 165.64 26.09 o 34 2 1 2076.64 2061.00 121.62 o 36 2 1 1584.44 1448.09 126.77 o 38 2 1 1090.74 762.05 70.26 o -37 3 1 3.13 83.78 20.71 o -35 3 1 287.24 184.13 28.01 o -33 3 1 469.10 437.08 59.32 o -31 3 1 3946.08 4085.83 120.16 o -29 3 1 1867.30 2058.68 80.71 o -27 3 1 4156.57 4184.59 95.12 o -25 3 1 92.94 104.83 24.75 o -23 3 1 66.16 37.40 21.91 o -21 3 1 2.52 40.06 17.91 o -19 3 1 2153.07 2097.14 40.45 o -17 3 1 1742.77 1595.99 46.48 o -15 3 1 6186.14 6169.53 81.81 o -13 3 1 1972.41 1784.98 48.84 o -11 3 1 5095.31 4785.54 50.52 o -9 3 1 3266.64 3176.12 34.91 o -7 3 1 9805.88 10192.25 67.08 o -5 3 1 425.63 433.61 20.16 o -3 3 1 292.15 326.85 23.39 o -1 3 1 2285.59 2124.22 54.48 o 1 3 1 14916.40 15607.79 144.28 o 3 3 1 8309.40 7906.83 57.15 o 5 3 1 13519.77 13357.94 177.92 o 7 3 1 8055.66 8231.31 70.78 o 9 3 1 3755.45 3701.71 47.85 o 11 3 1 393.30 454.69 18.99 o 13 3 1 540.80 471.70 24.84 o 15 3 1 5504.38 5934.70 69.12 o 17 3 1 3126.51 3033.01 56.07 o 19 3 1 3061.49 2955.11 90.48 o 21 3 1 3679.87 3603.73 89.19 o 23 3 1 2439.65 2571.60 70.62 o 25 3 1 2869.41 2683.18 79.45 o 27 3 1 16.51 70.00 25.91 o 29 3 1 40.19 96.22 26.85 o 31 3 1 1170.35 1196.82 63.56 o 33 3 1 1456.89 1301.16 71.38 o 35 3 1 1354.50 1341.19 91.04 o -36 4 1 11.87 90.33 32.50 o -34 4 1 5241.15 5099.90 283.25 o -32 4 1 2759.30 2734.36 110.35 o -30 4 1 4880.37 4580.41 225.10 o -28 4 1 3059.99 3139.55 132.03 o -26 4 1 811.99 820.76 50.31 o -24 4 1 3505.97 3632.24 94.43 o -22 4 1 318.91 579.81 43.36 o -20 4 1 72.43 235.87 28.68 o -18 4 1 7131.78 7522.28 100.65 o -16 4 1 10662.20 11067.09 104.13 o -14 4 1 11575.78 11328.14 110.98 o -12 4 1 8261.22 7950.20 143.63 o -10 4 1 8617.27 8081.46 127.67 o -8 4 1 2700.60 2777.30 65.39 o -6 4 1 21744.94 22542.20 207.88 o -4 4 1 40382.38 41796.42 449.15 o -2 4 1 10254.46 9558.72 112.46 o 0 4 1 13339.58 12186.77 118.33 o 2 4 1 2705.78 2254.51 53.58 o 4 4 1 3791.45 3270.59 59.31 o 6 4 1 23699.78 23784.08 259.63 o 8 4 1 2643.52 3088.12 62.67 o 10 4 1 1374.97 1919.39 54.60 o 12 4 1 641.39 744.15 47.84 o 14 4 1 1808.38 1813.26 60.40 o 16 4 1 1980.72 1928.91 59.99 o 18 4 1 4223.72 4334.66 96.95 o 20 4 1 19796.26 20333.91 214.82 o 22 4 1 317.92 421.08 35.70 o 24 4 1 5948.07 5926.90 143.78 o 26 4 1 6.72 68.91 27.06 o 28 4 1 489.24 467.19 53.52 o 30 4 1 1541.02 1466.87 87.15 o 32 4 1 2626.30 2528.65 112.57 o 34 4 1 466.15 388.38 46.75 o -33 5 1 56.52 78.02 34.47 o -31 5 1 71.35 67.47 32.33 o -29 5 1 13.40 95.34 26.52 o -27 5 1 415.63 395.37 39.97 o -25 5 1 5.28 77.97 23.15 o -23 5 1 1353.06 1433.87 60.90 o -21 5 1 2.37 50.73 23.50 o -19 5 1 442.15 533.33 44.88 o -17 5 1 48.33 56.69 22.09 o -15 5 1 8.56 76.69 16.23 o -13 5 1 27.57 42.69 14.00 o -11 5 1 590.59 732.71 31.31 o -9 5 1 692.14 634.57 33.52 o -7 5 1 146.39 212.23 33.38 o -5 5 1 74.17 88.11 21.00 o -3 5 1 350.43 427.27 28.52 o -1 5 1 472.15 457.67 31.89 o 1 5 1 135.82 88.44 17.27 o 3 5 1 2.67 25.10 13.14 o 5 5 1 15.06 48.37 9.76 o 7 5 1 224.35 189.49 26.11 o 9 5 1 164.62 225.04 41.72 o 11 5 1 125.85 170.40 26.31 o 13 5 1 14.34 52.44 20.85 o 15 5 1 46.02 69.72 26.05 o 17 5 1 0.16 13.90 24.55 o 19 5 1 344.74 409.34 38.15 o 21 5 1 81.53 108.91 25.73 o 23 5 1 1383.69 1289.06 80.47 o 25 5 1 70.92 81.84 21.22 o 27 5 1 27.48 66.10 35.69 o 29 5 1 25.06 49.06 49.74 o 31 5 1 212.68 274.26 42.16 o -30 6 1 882.93 718.36 55.02 o -28 6 1 928.99 718.63 61.11 o -26 6 1 702.65 691.50 53.89 o -24 6 1 92.56 81.13 20.56 o -22 6 1 3591.52 3545.99 149.70 o -20 6 1 1210.61 1336.41 70.69 o -18 6 1 3698.30 3811.29 146.34 o -16 6 1 2371.10 2327.65 81.71 o -14 6 1 1763.73 1893.61 76.76 o -12 6 1 3057.54 2909.14 113.14 o -10 6 1 192.31 167.14 29.52 o -8 6 1 12407.83 12620.45 148.52 o -6 6 1 3625.12 4007.84 96.27 o -4 6 1 1882.58 2064.19 60.43 o -2 6 1 1960.91 1772.21 78.74 o 0 6 1 1004.85 911.82 54.20 o 2 6 1 3052.74 2999.02 96.91 o 4 6 1 905.98 885.32 41.29 o 6 6 1 3975.10 4027.04 82.36 o 8 6 1 859.65 1090.71 61.44 o 10 6 1 657.60 673.91 58.33 o 12 6 1 4.36 65.27 23.35 o 14 6 1 385.95 511.13 59.93 o 16 6 1 1017.66 1144.27 65.48 o 18 6 1 1846.43 1828.65 120.24 o 20 6 1 1011.42 1013.77 59.19 o 22 6 1 5011.05 5066.67 198.68 o 24 6 1 283.96 217.76 36.78 o 26 6 1 96.05 156.29 31.10 o 28 6 1 13.19 96.19 28.91 o -25 7 1 209.33 175.66 52.92 o -23 7 1 89.55 50.49 25.59 o -21 7 1 1062.52 949.29 68.27 o -19 7 1 1248.90 1339.63 77.24 o -17 7 1 513.40 576.04 51.23 o -15 7 1 235.79 362.07 41.89 o -13 7 1 843.11 1113.03 65.18 o -11 7 1 130.07 295.33 38.94 o -9 7 1 76.66 138.07 27.38 o -7 7 1 508.04 551.13 38.70 o -5 7 1 399.77 387.73 36.21 o -3 7 1 137.92 162.83 29.22 o -1 7 1 175.01 248.46 31.19 o 1 7 1 86.26 211.92 24.53 o 3 7 1 355.58 450.00 33.59 o 5 7 1 265.79 359.60 39.10 o 7 7 1 646.85 770.15 46.90 o 9 7 1 247.79 293.13 34.07 o 11 7 1 11.26 48.82 21.46 o 13 7 1 478.48 476.72 39.76 o 15 7 1 247.69 285.10 35.07 o 17 7 1 272.03 356.74 38.29 o 19 7 1 677.56 765.47 71.71 o 21 7 1 243.17 256.55 35.74 o 23 7 1 55.85 109.93 22.35 o -18 8 1 1507.12 1253.56 84.30 o -16 8 1 449.10 334.39 40.20 o -14 8 1 152.05 172.62 32.09 o -12 8 1 668.77 512.33 44.68 o -10 8 1 3692.69 3060.26 122.22 o -8 8 1 168.44 147.97 28.04 o -6 8 1 661.23 555.99 44.84 o -4 8 1 250.28 217.04 32.24 o -2 8 1 1.73 124.97 27.01 o 0 8 1 64.27 56.95 25.68 o 2 8 1 15.15 71.22 23.43 o 4 8 1 724.54 634.50 67.59 o 6 8 1 30.49 36.27 20.47 o 8 8 1 19.12 99.01 26.47 o 10 8 1 153.05 117.63 32.66 o 12 8 1 217.42 185.94 32.83 o 14 8 1 10.21 107.27 28.61 o 16 8 1 244.86 193.34 31.90 o -40 0 2 7697.90 8422.88 259.12 o -38 0 2 982.39 946.51 83.09 o -36 0 2 73.13 71.69 38.21 o -34 0 2 383.55 404.46 49.28 o -32 0 2 5969.81 6376.07 200.89 o -30 0 2 568.35 729.67 50.87 o -28 0 2 16517.55 17590.48 233.55 o -26 0 2 29472.50 31000.43 415.12 o -24 0 2 15170.41 15660.42 222.45 o -22 0 2 7296.65 7247.84 147.31 o -20 0 2 1042.33 920.14 56.16 o -18 0 2 1162.67 1424.72 63.23 o -16 0 2 9722.26 9969.97 118.34 o -14 0 2 17349.23 17369.36 254.30 o -12 0 2 31942.27 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