#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181108 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218862.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_2218862_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Mirkhani, Valiollah' 'Kia, Reza' 'Vartooni, Akbar Rostami' _publ_section_title ; N,N'-Bis(4-bromobenzylidene)ethane-1,2-diamine ; _journal_coeditor_code AT2584 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1374 _journal_page_last o1375 _journal_volume 64 _journal_year 2008 _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 95.692 _cell_angle_gamma 90.000 _cell_length_a 13.8417 _cell_length_b 7.4796 _cell_length_c 7.1531 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file at2584Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4brlm in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.44 _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 0 124.87 102.02 5.97 o 3 0 0 2633.88 2518.02 81.52 o 4 0 0 9618.83 9101.06 362.41 o 5 0 0 16286.28 16261.63 529.71 o 6 0 0 2733.16 2678.38 80.87 o 7 0 0 34.11 8.91 4.27 o 8 0 0 25.86 46.10 5.95 o 9 0 0 2736.90 2751.99 84.34 o 10 0 0 3917.38 4151.29 125.24 o 11 0 0 3431.22 3606.73 109.96 o 12 0 0 733.43 779.32 29.04 o 13 0 0 729.70 724.34 33.17 o 14 0 0 948.92 1015.89 43.62 o 15 0 0 682.12 818.07 49.71 o 16 0 0 841.77 973.13 50.65 o 17 0 0 74.35 70.47 15.17 o 18 0 0 39.21 20.25 26.47 o 19 0 0 104.73 69.08 30.61 o 1 1 0 322.30 330.26 9.77 o 2 1 0 2191.15 2272.24 64.50 o 3 1 0 1191.42 1265.57 36.62 o 4 1 0 1992.27 2127.79 54.78 o 5 1 0 45.28 51.09 3.75 o 6 1 0 454.78 416.22 13.26 o 7 1 0 2046.92 1892.60 49.30 o 8 1 0 826.33 772.02 23.40 o 9 1 0 441.42 425.39 12.72 o 10 1 0 10.86 10.45 4.06 o 11 1 0 155.54 189.83 8.44 o 12 1 0 471.66 484.32 16.13 o 13 1 0 456.04 474.35 23.28 o 14 1 0 245.67 255.30 16.04 o 15 1 0 0.05 -1.32 8.54 o 16 1 0 25.91 43.57 11.26 o 17 1 0 213.39 246.77 23.40 o 18 1 0 168.74 170.01 17.99 o 19 1 0 23.66 10.57 12.30 o 0 2 0 37419.62 38782.07 1217.25 o 1 2 0 1147.72 1173.98 27.18 o 2 2 0 77.09 82.40 3.31 o 3 2 0 507.63 569.13 17.73 o 4 2 0 3331.42 3325.86 84.12 o 5 2 0 4350.09 4491.13 96.67 o 6 2 0 958.12 938.55 21.30 o 7 2 0 6.19 14.50 3.13 o 8 2 0 38.48 50.92 4.36 o 9 2 0 883.60 812.82 20.24 o 10 2 0 1187.39 1043.63 34.77 o 11 2 0 1113.79 1007.23 26.80 o 12 2 0 327.04 325.91 19.30 o 13 2 0 295.69 283.73 14.52 o 14 2 0 243.51 251.95 16.34 o 15 2 0 242.14 281.45 18.75 o 16 2 0 276.89 348.99 20.23 o 17 2 0 27.61 37.78 11.51 o 18 2 0 21.90 28.79 13.01 o 19 2 0 20.10 28.02 14.04 o 1 3 0 1480.65 1508.04 34.97 o 2 3 0 7516.05 7790.61 177.27 o 3 3 0 4303.35 4225.46 97.23 o 4 3 0 5469.58 5505.35 138.91 o 5 3 0 39.60 37.49 3.74 o 6 3 0 1233.23 1235.57 29.23 o 7 3 0 6488.79 6430.62 140.62 o 8 3 0 3010.37 2953.01 67.10 o 9 3 0 1919.85 1751.66 63.05 o 10 3 0 43.50 36.85 5.65 o 11 3 0 439.88 430.36 16.33 o 12 3 0 1799.41 1733.30 76.01 o 13 3 0 1969.18 1876.24 57.63 o 14 3 0 1024.94 1039.36 43.33 o 15 3 0 1.32 -4.46 9.25 o 16 3 0 88.28 93.81 14.73 o 17 3 0 838.43 844.61 48.61 o 18 3 0 689.03 712.53 44.28 o 0 4 0 233.64 227.05 9.16 o 1 4 0 483.06 508.90 11.10 o 2 4 0 87.89 88.11 4.17 o 3 4 0 82.80 81.96 4.20 o 4 4 0 112.72 119.30 5.22 o 5 4 0 577.83 547.22 14.33 o 6 4 0 157.80 165.98 6.99 o 7 4 0 284.15 302.15 10.43 o 8 4 0 173.20 182.71 8.27 o 9 4 0 135.68 135.28 7.72 o 10 4 0 223.47 224.40 12.24 o 11 4 0 138.51 142.29 11.84 o 12 4 0 0.88 -10.66 11.48 o 13 4 0 4.86 23.66 10.32 o 14 4 0 122.21 147.80 16.25 o 15 4 0 8.23 5.71 14.39 o 16 4 0 40.03 34.28 15.67 o 17 4 0 3.47 39.92 17.07 o 1 5 0 587.46 579.30 13.67 o 2 5 0 2628.68 2762.41 52.78 o 3 5 0 1403.09 1369.17 29.44 o 4 5 0 1382.95 1425.42 30.68 o 5 5 0 1.76 2.60 3.12 o 6 5 0 173.84 159.13 7.88 o 7 5 0 1341.64 1365.10 35.25 o 8 5 0 1354.99 1332.48 39.01 o 9 5 0 843.02 791.52 26.31 o 10 5 0 63.37 54.90 18.75 o 11 5 0 88.08 76.45 15.43 o 12 5 0 554.62 526.33 42.54 o 13 5 0 1168.46 1067.87 47.31 o 14 5 0 430.80 390.90 25.93 o 15 5 0 11.00 6.84 15.12 o 16 5 0 17.90 49.36 17.51 o 17 5 0 318.48 351.61 55.78 o 0 6 0 5568.00 5993.68 167.65 o 1 6 0 1885.51 1896.47 39.58 o 2 6 0 133.39 126.62 8.28 o 3 6 0 285.89 302.94 14.00 o 4 6 0 1479.77 1569.69 39.37 o 5 6 0 3332.26 3376.25 80.31 o 6 6 0 973.63 958.86 29.30 o 7 6 0 477.33 430.76 17.08 o 8 6 0 252.42 248.15 13.15 o 9 6 0 909.97 922.54 30.54 o 10 6 0 1156.27 1089.23 59.18 o 11 6 0 937.14 858.58 53.31 o 12 6 0 72.78 55.02 11.85 o 13 6 0 135.67 166.64 18.89 o 14 6 0 422.12 439.97 28.53 o 15 6 0 93.99 116.90 18.04 o 1 7 0 4.53 9.32 5.70 o 2 7 0 1.07 -2.05 5.49 o 3 7 0 42.76 41.33 6.86 o 4 7 0 24.20 21.46 6.14 o 5 7 0 85.06 107.71 11.91 o 6 7 0 200.25 193.21 14.00 o 7 7 0 326.86 311.42 15.17 o 8 7 0 44.56 60.03 9.23 o 9 7 0 2.23 7.69 8.47 o 10 7 0 38.15 28.95 15.14 o 11 7 0 20.12 31.06 10.83 o 12 7 0 30.11 19.98 11.44 o 13 7 0 132.25 107.91 17.45 o 14 7 0 0.08 8.91 13.60 o 0 8 0 2574.47 2787.01 152.88 o 1 8 0 607.91 624.62 25.18 o 2 8 0 26.81 48.51 10.76 o 3 8 0 43.82 40.95 11.05 o 4 8 0 670.55 688.69 32.75 o 5 8 0 1492.28 1587.57 53.17 o 6 8 0 329.06 363.64 21.55 o 7 8 0 107.81 108.48 12.65 o 8 8 0 70.84 48.37 13.36 o 9 8 0 402.84 444.30 27.98 o 10 8 0 367.44 345.41 25.45 o 11 8 0 295.28 278.81 24.21 o 12 8 0 44.17 51.39 15.77 o 1 9 0 141.72 141.36 15.68 o 2 9 0 343.63 372.26 23.44 o 3 9 0 489.48 507.30 41.74 o 4 9 0 423.58 470.07 29.36 o 5 9 0 180.65 161.72 17.55 o 6 9 0 457.18 464.53 27.99 o 7 9 0 1197.32 1101.77 86.93 o 8 9 0 69.48 99.50 20.81 o 9 9 0 158.68 203.73 50.42 o 10 9 0 2.13 13.05 15.05 o 0 10 0 73.99 90.84 29.61 o 1 10 0 1.78 -9.89 18.65 o 2 10 0 4.94 27.02 17.88 o 3 10 0 23.46 15.64 16.77 o 4 10 0 25.97 35.64 14.71 o 5 10 0 60.34 32.26 14.95 o 6 10 0 0.29 10.62 17.43 o -19 1 1 592.75 750.79 47.51 o -18 1 1 222.90 244.60 17.92 o -17 1 1 217.08 232.46 15.84 o -16 1 1 235.62 260.05 16.11 o -15 1 1 661.37 629.32 24.85 o -14 1 1 1658.72 1795.43 49.20 o -13 1 1 1297.71 1381.25 43.73 o -12 1 1 164.15 190.67 9.80 o -11 1 1 74.48 79.61 6.53 o -10 1 1 2759.66 2661.59 93.23 o -9 1 1 3976.48 3881.78 100.01 o -8 1 1 3479.86 3579.75 75.62 o -7 1 1 792.47 762.65 18.66 o -6 1 1 836.03 954.17 22.11 o -5 1 1 2894.15 2788.11 57.86 o -4 1 1 7401.65 7203.86 160.06 o -3 1 1 6098.86 6090.60 126.15 o -2 1 1 724.40 762.25 16.62 o -1 1 1 60.48 56.14 4.14 o 0 1 1 712.14 778.33 62.56 o 1 1 1 3340.16 3515.09 115.96 o 2 1 1 34863.36 35194.02 1147.95 o 3 1 1 469.73 455.32 16.23 o 4 1 1 403.22 419.82 13.60 o 5 1 1 3108.44 3105.02 72.80 o 6 1 1 7641.42 7609.15 163.83 o 7 1 1 7989.41 7946.80 171.31 o 8 1 1 641.30 539.58 18.26 o 9 1 1 256.78 248.09 10.12 o 10 1 1 440.39 388.54 26.80 o 11 1 1 2603.83 2667.10 67.05 o 12 1 1 1516.49 1545.45 49.88 o 13 1 1 1106.89 1108.28 48.28 o 14 1 1 15.75 13.69 7.59 o 15 1 1 838.01 849.88 59.35 o 16 1 1 716.12 807.76 37.80 o 17 1 1 519.88 544.19 36.78 o 18 1 1 285.63 311.49 24.52 o 19 1 1 57.71 41.45 21.47 o -19 2 1 13.73 28.00 13.67 o -18 2 1 11.86 9.04 12.17 o -17 2 1 250.59 243.54 17.82 o -16 2 1 653.70 701.09 30.28 o -15 2 1 317.59 376.44 18.04 o -14 2 1 6.08 11.45 7.22 o -13 2 1 6.70 7.97 5.56 o -12 2 1 1973.47 1925.10 52.56 o -11 2 1 3117.38 2793.78 101.67 o -10 2 1 1276.15 1195.50 27.03 o -9 2 1 0.90 -3.04 3.49 o -8 2 1 849.02 806.60 18.80 o -7 2 1 3867.82 3595.06 71.31 o -6 2 1 2977.47 2829.04 59.75 o -5 2 1 4390.75 4499.06 98.80 o -4 2 1 176.20 170.23 6.47 o -3 2 1 1426.55 1417.90 34.26 o -2 2 1 7066.84 7200.51 183.62 o -1 2 1 5499.65 5728.12 157.42 o 0 2 1 17596.06 18355.59 506.80 o 1 2 1 30.17 40.32 3.01 o 2 2 1 9395.38 10224.06 282.36 o 3 2 1 4310.10 4297.63 99.55 o 4 2 1 4886.93 4883.32 140.09 o 5 2 1 2552.79 2554.39 67.21 o 6 2 1 106.18 116.66 5.91 o 7 2 1 1369.92 1385.26 35.56 o 8 2 1 887.69 857.66 23.81 o 9 2 1 2565.00 2510.26 62.82 o 10 2 1 1176.82 1164.04 47.88 o 11 2 1 291.76 303.57 22.61 o 12 2 1 161.86 149.01 18.20 o 13 2 1 789.19 831.58 35.06 o 14 2 1 968.60 985.00 42.65 o 15 2 1 210.56 236.08 19.03 o 16 2 1 84.34 90.86 14.86 o 17 2 1 14.23 22.67 12.51 o 18 2 1 126.36 112.67 17.10 o -18 3 1 3.13 3.11 12.19 o -17 3 1 3.63 24.71 13.29 o -16 3 1 13.35 31.30 12.69 o -15 3 1 9.15 12.23 8.84 o -14 3 1 49.36 78.92 11.58 o -13 3 1 161.50 164.37 12.41 o -12 3 1 3.59 3.50 4.97 o -11 3 1 15.81 23.79 5.45 o -10 3 1 260.11 232.98 11.15 o -9 3 1 96.59 84.29 5.86 o -8 3 1 192.56 174.92 6.89 o -7 3 1 66.79 91.25 5.56 o -6 3 1 607.22 682.54 19.25 o -5 3 1 242.93 293.10 10.00 o -4 3 1 127.59 122.10 6.24 o -3 3 1 62.99 67.45 5.87 o -2 3 1 240.82 245.10 6.93 o -1 3 1 18.74 19.85 2.67 o 0 3 1 219.08 251.60 6.02 o 1 3 1 204.66 199.38 5.73 o 2 3 1 3103.54 3532.96 75.71 o 3 3 1 16.85 23.34 3.08 o 4 3 1 0.86 -2.83 2.65 o 5 3 1 216.79 219.43 8.40 o 6 3 1 204.93 209.83 8.51 o 7 3 1 173.98 205.71 9.37 o 8 3 1 43.61 37.43 4.96 o 9 3 1 20.02 28.63 5.90 o 10 3 1 8.12 11.68 5.85 o 11 3 1 110.29 119.54 9.52 o 12 3 1 33.88 39.46 7.79 o 13 3 1 159.38 114.45 22.14 o 14 3 1 12.74 16.28 11.00 o 15 3 1 120.95 114.04 15.38 o 16 3 1 8.95 26.48 12.76 o 17 3 1 33.60 58.29 15.26 o 18 3 1 10.87 27.26 14.10 o -18 4 1 7.75 5.44 20.21 o -17 4 1 243.98 298.74 28.41 o -16 4 1 703.41 793.40 38.24 o -15 4 1 277.49 332.89 23.54 o -14 4 1 0.12 -4.56 8.04 o -13 4 1 37.24 34.88 8.92 o -12 4 1 2140.40 1888.46 55.48 o -11 4 1 3401.50 3155.50 79.10 o -10 4 1 1205.89 1128.29 31.95 o -9 4 1 1.05 4.86 5.13 o -8 4 1 777.04 805.89 23.44 o -7 4 1 4018.23 3863.59 93.25 o -6 4 1 3771.09 3679.80 88.47 o -5 4 1 3121.29 3185.35 70.65 o -4 4 1 147.66 150.85 6.74 o -3 4 1 1400.00 1378.81 33.96 o -2 4 1 5816.65 5929.55 124.44 o -1 4 1 4496.66 4540.14 89.87 o 0 4 1 10917.31 11854.33 231.36 o 1 4 1 21.37 17.19 2.44 o 2 4 1 5479.13 6160.73 122.72 o 3 4 1 3582.30 3718.23 80.07 o 4 4 1 4601.28 4664.28 100.47 o 5 4 1 2286.74 2213.24 49.50 o 6 4 1 116.82 114.81 5.85 o 7 4 1 1597.81 1619.24 41.16 o 8 4 1 645.91 631.94 21.14 o 9 4 1 2508.36 2497.20 76.67 o 10 4 1 1122.92 1189.20 40.52 o 11 4 1 288.22 287.24 16.12 o 12 4 1 109.68 110.81 11.52 o 13 4 1 711.29 720.65 29.73 o 14 4 1 922.28 814.49 38.52 o 15 4 1 308.63 270.65 26.42 o 16 4 1 105.97 118.07 21.02 o 17 4 1 8.40 40.18 22.18 o -17 5 1 77.50 108.29 27.64 o -16 5 1 66.53 70.13 15.90 o -15 5 1 302.08 320.77 31.64 o -14 5 1 538.56 530.32 26.32 o -13 5 1 84.57 91.61 12.88 o -12 5 1 141.97 138.88 13.56 o -11 5 1 13.13 9.98 7.51 o -10 5 1 294.34 283.19 13.29 o -9 5 1 1082.62 1043.61 29.91 o -8 5 1 575.78 543.07 18.10 o -7 5 1 867.36 873.45 22.99 o -6 5 1 146.03 161.93 7.59 o -5 5 1 2787.37 2794.58 66.88 o -4 5 1 2087.79 2128.05 46.86 o -3 5 1 1664.06 1622.38 36.25 o -2 5 1 106.62 95.00 4.67 o -1 5 1 1.82 5.07 2.66 o 0 5 1 1234.86 1273.80 25.56 o 1 5 1 1294.63 1335.95 26.81 o 2 5 1 1300.26 1377.98 29.75 o 3 5 1 618.63 635.51 15.44 o 4 5 1 23.91 29.31 4.14 o 5 5 1 374.99 366.31 12.92 o 6 5 1 1799.11 1813.78 45.90 o 7 5 1 2417.88 2317.13 64.04 o 8 5 1 70.79 72.14 8.62 o 9 5 1 7.34 2.68 6.90 o 10 5 1 440.06 436.49 20.42 o 11 5 1 628.97 648.18 31.31 o 12 5 1 552.20 562.52 29.41 o 13 5 1 56.67 70.60 18.37 o 14 5 1 3.68 -12.73 12.88 o 15 5 1 42.63 23.55 16.45 o 16 5 1 311.18 368.44 36.69 o -15 6 1 6.51 5.41 13.93 o -14 6 1 13.04 0.69 12.56 o -13 6 1 67.67 50.46 12.37 o -12 6 1 204.17 185.73 16.16 o -11 6 1 515.43 484.40 23.76 o -10 6 1 31.84 29.24 8.43 o -9 6 1 7.67 7.27 6.79 o -8 6 1 117.69 123.59 8.77 o -7 6 1 354.20 353.00 13.63 o -6 6 1 593.41 581.87 18.28 o -5 6 1 88.39 95.33 10.23 o -4 6 1 2.51 2.08 4.40 o -3 6 1 140.56 146.73 7.71 o -2 6 1 470.62 455.46 14.59 o -1 6 1 157.95 166.77 7.86 o 0 6 1 1193.54 1299.86 33.04 o 1 6 1 3.89 6.96 3.16 o 2 6 1 449.40 524.73 12.86 o 3 6 1 228.23 237.66 8.40 o 4 6 1 405.22 424.84 13.49 o 5 6 1 285.37 283.30 10.65 o 6 6 1 4.06 11.63 6.00 o 7 6 1 447.26 487.87 29.91 o 8 6 1 6.00 11.60 7.59 o 9 6 1 69.59 83.64 12.87 o 10 6 1 138.86 136.29 15.18 o 11 6 1 5.63 18.07 11.63 o 12 6 1 4.18 1.94 11.09 o 13 6 1 9.81 -3.17 10.81 o 14 6 1 36.07 34.84 18.41 o 15 6 1 138.99 197.79 26.38 o -14 7 1 623.06 659.44 84.99 o -13 7 1 157.87 139.54 19.44 o -12 7 1 71.72 86.66 26.18 o -11 7 1 53.90 49.85 15.48 o -10 7 1 522.70 534.64 22.36 o -9 7 1 1096.36 1128.71 36.23 o -8 7 1 632.65 632.03 39.97 o -7 7 1 427.04 446.77 18.37 o -6 7 1 4.57 0.87 5.67 o -5 7 1 1793.75 1752.76 44.71 o -4 7 1 1791.84 1776.86 44.99 o -3 7 1 1642.78 1645.18 41.79 o -2 7 1 186.42 177.69 10.71 o -1 7 1 10.69 9.81 4.99 o 0 7 1 771.49 800.99 22.68 o 1 7 1 1428.43 1444.90 36.92 o 2 7 1 2362.08 2441.80 66.74 o 3 7 1 462.18 463.15 23.93 o 4 7 1 16.41 28.68 7.85 o 5 7 1 363.27 388.51 19.03 o 6 7 1 1925.17 1960.20 63.54 o 7 7 1 2581.66 2621.83 82.53 o 8 7 1 134.70 129.74 15.32 o 9 7 1 1.52 6.00 10.97 o 10 7 1 329.01 366.90 39.95 o 11 7 1 872.12 914.09 42.88 o 12 7 1 622.90 652.43 36.27 o 13 7 1 152.55 114.83 17.84 o 14 7 1 0.16 -9.40 15.84 o -12 8 1 125.97 129.18 20.45 o -11 8 1 58.75 38.01 15.31 o -10 8 1 209.39 210.68 21.25 o -9 8 1 5.63 -8.39 10.01 o -8 8 1 7.93 0.96 9.68 o -7 8 1 272.03 277.30 17.76 o -6 8 1 65.25 76.19 11.37 o -5 8 1 487.73 546.81 24.39 o -4 8 1 41.31 29.64 8.51 o -3 8 1 96.97 102.73 9.89 o -2 8 1 322.79 365.37 16.07 o -1 8 1 608.38 607.82 31.49 o 0 8 1 128.02 126.39 13.83 o 1 8 1 22.04 19.46 10.07 o 2 8 1 128.24 161.13 15.02 o 3 8 1 300.23 292.90 19.56 o 4 8 1 180.47 174.18 16.03 o 5 8 1 67.13 70.78 12.42 o 6 8 1 79.79 91.61 13.51 o 7 8 1 34.27 33.61 12.27 o 8 8 1 403.33 399.96 25.89 o 9 8 1 479.33 507.00 29.99 o 10 8 1 23.01 37.14 14.22 o 11 8 1 72.16 89.18 16.37 o 12 8 1 76.09 80.29 32.41 o -10 9 1 101.45 91.09 18.82 o -9 9 1 118.67 114.19 17.55 o -8 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