#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232903.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_2232903_Fobs loop_ _publ_author_name 'Melardi, Mohammad Reza' 'Attar Gharamaleki, Jafar' 'Rezabeyk, Soheyla' 'Rofouei, Mohammad Kazem' _publ_section_title ; 4-[(4-Bromophenyl)diazenyl]-2-ethoxyaniline ; _journal_coeditor_code PV2476 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3396 _journal_volume 67 _journal_year 2011 _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 118.855 _cell_angle_gamma 90.000 _cell_length_a 13.2193 _cell_length_b 8.8289 _cell_length_c 13.5059 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file pv2476Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_j in P2(1)/n Kazem's structure from X2S data collection' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.25 _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 1102.36 1521.68 123.90 o 6 0 0 450.38 802.98 73.38 o 8 0 0 2768.65 1535.06 229.16 o 10 0 0 26.70 5.50 16.84 o 12 0 0 303.75 240.59 45.11 o 1 1 0 1193.57 1335.77 56.06 o 2 1 0 15615.43 14893.32 542.36 o 3 1 0 101.36 140.54 8.94 o 4 1 0 3.17 9.59 2.78 o 5 1 0 392.45 477.79 25.91 o 6 1 0 8460.68 9802.83 504.34 o 7 1 0 118.49 146.52 15.25 o 8 1 0 2.87 7.35 3.68 o 9 1 0 967.85 645.85 37.00 o 10 1 0 390.29 294.98 30.98 o 11 1 0 5.73 -7.25 9.80 o 12 1 0 2.92 -10.04 17.89 o 13 1 0 157.09 172.29 33.08 o 0 2 0 5786.57 6615.46 350.92 o 1 2 0 2542.92 2652.86 88.49 o 2 2 0 5578.13 6642.17 225.88 o 3 2 0 4443.33 4621.29 157.88 o 4 2 0 379.91 393.15 15.35 o 5 2 0 1116.64 1143.68 46.84 o 6 2 0 219.36 210.52 13.89 o 7 2 0 660.89 636.97 42.10 o 8 2 0 292.54 309.69 22.18 o 9 2 0 42.31 77.90 22.25 o 10 2 0 83.75 84.94 26.77 o 11 2 0 232.85 178.64 27.07 o 12 2 0 2.49 -1.94 20.15 o 13 2 0 34.48 35.12 21.35 o 1 3 0 1025.74 1137.86 43.58 o 2 3 0 100.54 162.68 7.06 o 3 3 0 57.83 76.43 4.80 o 4 3 0 4362.80 5137.31 205.41 o 5 3 0 763.93 817.04 38.67 o 6 3 0 213.78 210.24 11.22 o 7 3 0 1179.12 1229.83 56.45 o 8 3 0 89.32 98.38 13.12 o 9 3 0 1352.51 1480.73 187.06 o 10 3 0 0.61 6.11 15.39 o 11 3 0 344.81 425.92 84.21 o 12 3 0 38.94 36.79 18.33 o 13 3 0 80.77 82.40 43.31 o 0 4 0 4335.14 4619.52 308.61 o 1 4 0 1680.66 1833.19 85.11 o 2 4 0 43.83 38.25 4.74 o 3 4 0 2035.88 2323.12 107.24 o 4 4 0 911.79 928.84 38.28 o 5 4 0 712.61 734.78 35.21 o 6 4 0 513.54 545.41 27.01 o 7 4 0 455.54 466.96 27.72 o 8 4 0 373.76 448.44 27.68 o 9 4 0 1058.14 1128.08 88.12 o 10 4 0 15.23 15.04 23.16 o 11 4 0 40.91 77.97 20.14 o 12 4 0 105.31 116.66 21.58 o 1 5 0 10.31 7.39 6.78 o 2 5 0 3521.11 3861.64 182.20 o 3 5 0 950.05 1024.28 51.11 o 4 5 0 161.15 193.23 12.76 o 5 5 0 192.35 178.94 11.78 o 6 5 0 622.85 729.59 35.58 o 7 5 0 726.97 695.64 34.31 o 8 5 0 56.01 82.45 9.89 o 9 5 0 33.18 23.96 17.38 o 10 5 0 415.91 530.80 98.64 o 11 5 0 169.92 159.24 32.48 o 12 5 0 33.94 105.40 31.88 o 0 6 0 990.37 948.91 115.78 o 1 6 0 208.60 189.25 14.67 o 2 6 0 12.29 15.00 8.11 o 3 6 0 517.29 450.54 25.87 o 4 6 0 1670.52 1790.33 81.16 o 5 6 0 145.13 175.93 12.89 o 6 6 0 24.73 29.33 8.90 o 7 6 0 383.64 426.84 27.71 o 8 6 0 255.54 271.09 45.11 o 9 6 0 164.40 200.29 52.03 o 10 6 0 3.14 -5.07 23.76 o 11 6 0 120.68 190.11 27.13 o 1 7 0 592.73 624.28 49.75 o 2 7 0 63.75 59.74 10.56 o 3 7 0 133.58 110.83 12.05 o 4 7 0 110.43 92.59 10.67 o 5 7 0 98.95 97.97 10.78 o 6 7 0 4.08 -1.78 9.94 o 7 7 0 36.84 39.23 11.60 o 8 7 0 176.14 192.82 26.09 o 9 7 0 267.33 370.54 75.19 o 10 7 0 141.05 219.19 58.95 o 0 8 0 200.86 192.92 22.79 o 1 8 0 32.10 28.42 11.39 o 2 8 0 117.00 105.61 13.40 o 3 8 0 87.28 103.26 13.56 o 4 8 0 0.02 -9.66 9.66 o 5 8 0 10.65 21.77 11.66 o 6 8 0 94.21 113.85 15.43 o 7 8 0 171.48 163.54 24.23 o 8 8 0 2.53 3.21 20.60 o 1 9 0 20.75 14.58 12.34 o 2 9 0 26.97 32.48 12.70 o 3 9 0 4.63 1.56 12.82 o 4 9 0 46.34 48.77 14.90 o 5 9 0 108.30 137.22 17.28 o 6 9 0 19.70 21.57 14.52 o 7 9 0 47.61 60.56 22.73 o 0 10 0 23.76 29.62 20.08 o 1 10 0 68.77 51.56 16.93 o 2 10 0 29.60 20.84 13.93 o 3 10 0 1.74 2.07 12.66 o 4 10 0 95.09 113.86 18.14 o -13 0 1 119.91 85.41 34.89 o -11 0 1 28.81 -4.51 27.97 o -9 0 1 469.20 268.85 58.64 o -7 0 1 643.71 516.07 51.13 o -5 0 1 5055.67 3976.99 357.28 o -3 0 1 44.10 88.63 21.35 o -1 0 1 1033.12 -2.41 2.41 o 1 0 1 3061.89 2529.71 383.14 o 3 0 1 8783.74 9791.90 661.63 o 5 0 1 28.69 17.06 4.51 o 7 0 1 1564.97 1145.22 105.26 o 9 0 1 80.35 54.50 10.58 o 11 0 1 716.92 565.99 73.98 o 13 0 1 14.83 1.20 34.89 o -14 1 1 24.40 -1.59 34.59 o -13 1 1 14.98 -9.58 19.01 o -12 1 1 0.58 -17.34 17.34 o -11 1 1 936.34 474.01 92.63 o -10 1 1 71.96 69.73 13.44 o -9 1 1 8.00 12.01 6.74 o -8 1 1 1533.50 1346.72 122.63 o -7 1 1 1483.20 1337.75 90.22 o -6 1 1 4675.52 4876.61 308.77 o -5 1 1 457.43 494.31 24.01 o -4 1 1 5076.98 5160.16 322.09 o -3 1 1 288.22 335.83 14.77 o -2 1 1 4916.91 4825.10 175.35 o -1 1 1 30.89 26.31 2.79 o 0 1 1 23.71 26.29 2.48 o 1 1 1 130.68 177.16 7.76 o 2 1 1 31.84 32.24 3.39 o 3 1 1 46.33 62.77 5.34 o 4 1 1 4432.95 5044.04 317.92 o 5 1 1 4033.50 4633.46 292.40 o 6 1 1 109.21 111.21 9.54 o 7 1 1 1066.36 1056.65 58.13 o 8 1 1 744.16 739.86 42.63 o 9 1 1 842.12 820.39 60.95 o 10 1 1 89.83 77.77 23.63 o 11 1 1 5.46 -4.76 18.13 o 12 1 1 261.15 155.95 55.64 o 13 1 1 56.19 35.13 24.86 o -13 2 1 109.58 199.69 49.32 o -12 2 1 48.06 72.21 17.70 o -11 2 1 181.04 147.77 29.77 o -10 2 1 282.43 374.78 30.03 o -9 2 1 12.64 17.30 10.95 o -8 2 1 744.52 746.58 37.55 o -7 2 1 166.07 149.18 10.17 o -6 2 1 1113.96 1177.47 55.08 o -5 2 1 16.65 13.40 4.77 o -4 2 1 2496.87 2696.88 96.93 o -3 2 1 5526.08 5643.28 208.62 o -2 2 1 65152.53 52770.97 1740.44 o -1 2 1 373.37 444.60 16.99 o 0 2 1 1226.02 1455.71 61.04 o 1 2 1 9992.38 11191.51 371.77 o 2 2 1 14708.31 15439.75 541.06 o 3 2 1 233.21 305.89 12.39 o 4 2 1 1050.07 1348.45 60.97 o 5 2 1 427.33 509.45 24.69 o 6 2 1 3431.44 3580.53 241.88 o 7 2 1 986.92 1040.34 90.36 o 8 2 1 117.11 130.67 27.96 o 9 2 1 9.08 7.84 14.13 o 10 2 1 861.49 789.74 77.59 o 11 2 1 144.42 163.60 41.50 o 12 2 1 6.19 -2.54 24.36 o -13 3 1 130.49 105.86 39.10 o -12 3 1 231.13 227.89 55.64 o -11 3 1 143.75 112.23 20.31 o -10 3 1 270.58 229.77 33.08 o -9 3 1 322.43 312.66 34.99 o -8 3 1 1381.86 1538.96 71.45 o -7 3 1 134.84 136.30 10.06 o -6 3 1 2105.92 2507.48 100.53 o -5 3 1 1455.41 1642.31 66.70 o -4 3 1 11044.44 11960.36 474.13 o -3 3 1 5547.50 6414.95 232.97 o -2 3 1 481.36 534.48 22.46 o -1 3 1 296.39 367.95 14.19 o 0 3 1 7163.34 7679.18 319.41 o 1 3 1 318.59 422.29 16.02 o 2 3 1 5401.96 6095.37 230.05 o 3 3 1 13.41 8.68 3.15 o 4 3 1 4396.89 5248.53 239.55 o 5 3 1 191.87 200.84 11.12 o 6 3 1 624.94 703.72 50.42 o 7 3 1 354.98 364.62 31.43 o 8 3 1 485.45 526.08 42.12 o 9 3 1 52.66 72.01 16.69 o 10 3 1 47.64 64.73 24.66 o 11 3 1 296.99 362.36 66.16 o 12 3 1 478.45 706.74 93.23 o -13 4 1 74.43 104.00 23.77 o -12 4 1 0.84 11.29 17.57 o -11 4 1 269.95 315.36 52.33 o -10 4 1 73.63 124.65 42.71 o -9 4 1 463.63 524.51 32.22 o -8 4 1 26.05 38.13 7.47 o -7 4 1 41.84 42.60 6.09 o -6 4 1 1398.19 1479.68 69.31 o -5 4 1 1344.00 1324.14 54.57 o -4 4 1 3649.34 4568.69 181.37 o -3 4 1 427.27 536.41 24.55 o -2 4 1 1646.39 1897.15 79.53 o -1 4 1 825.49 708.97 35.33 o 0 4 1 758.56 871.34 37.60 o 1 4 1 404.87 403.14 18.80 o 2 4 1 1265.00 1278.36 54.62 o 3 4 1 5631.05 6317.54 288.63 o 4 4 1 559.67 626.89 30.27 o 5 4 1 659.25 621.13 30.01 o 6 4 1 631.18 722.55 34.75 o 7 4 1 46.04 51.39 18.35 o 8 4 1 348.94 388.61 34.93 o 9 4 1 415.21 453.85 54.73 o 10 4 1 116.17 176.48 38.19 o 11 4 1 3.25 13.39 18.36 o 12 4 1 125.13 179.84 45.71 o -12 5 1 131.43 156.30 37.89 o -11 5 1 659.87 547.35 66.76 o -10 5 1 224.20 220.95 40.00 o -9 5 1 22.25 25.11 8.03 o -8 5 1 45.70 59.15 17.63 o -7 5 1 1221.19 1196.08 66.96 o -6 5 1 190.33 155.08 16.90 o -5 5 1 310.48 368.66 20.54 o -4 5 1 445.76 529.15 26.73 o -3 5 1 3526.09 3709.76 176.78 o -2 5 1 15.76 13.37 6.89 o -1 5 1 126.70 139.80 12.40 o 0 5 1 95.31 80.59 8.51 o 1 5 1 803.90 762.22 38.16 o 2 5 1 1562.65 1764.90 84.97 o 3 5 1 192.86 225.26 14.94 o 4 5 1 40.45 33.55 5.15 o 5 5 1 669.18 731.43 35.60 o 6 5 1 56.20 35.02 6.12 o 7 5 1 66.38 97.06 10.78 o 8 5 1 6.06 6.90 17.74 o 9 5 1 516.97 623.44 51.45 o 10 5 1 109.20 166.46 24.39 o 11 5 1 278.53 394.97 41.43 o -11 6 1 39.72 76.46 36.69 o -10 6 1 2.15 20.44 18.70 o -9 6 1 369.35 416.45 48.42 o -8 6 1 400.20 388.99 30.44 o -7 6 1 2.73 -1.59 8.21 o -6 6 1 14.51 10.53 7.79 o -5 6 1 1378.39 1475.42 67.67 o -4 6 1 560.35 555.41 28.21 o -3 6 1 1.68 0.66 7.53 o -2 6 1 227.77 231.07 19.01 o -1 6 1 527.21 505.48 27.70 o 0 6 1 46.97 37.73 8.16 o 1 6 1 109.37 103.75 10.59 o 2 6 1 39.60 29.45 8.36 o 3 6 1 634.72 609.18 33.15 o 4 6 1 6.61 4.11 7.28 o 5 6 1 499.45 578.44 35.00 o 6 6 1 173.57 180.92 16.05 o 7 6 1 829.40 875.04 50.83 o 8 6 1 26.81 41.18 25.86 o 9 6 1 0.39 8.76 18.66 o 10 6 1 85.02 114.14 22.98 o -10 7 1 286.87 310.43 81.20 o -9 7 1 154.80 172.02 24.88 o -8 7 1 184.06 195.57 17.44 o -7 7 1 150.12 166.03 21.84 o -6 7 1 587.90 593.43 31.72 o -5 7 1 108.92 91.28 11.17 o -4 7 1 281.82 315.76 21.11 o -3 7 1 111.95 92.66 11.78 o -2 7 1 304.52 303.10 20.99 o -1 7 1 150.53 173.33 22.92 o 0 7 1 532.15 566.06 34.40 o 1 7 1 211.41 203.80 19.59 o 2 7 1 2.98 5.87 9.29 o 3 7 1 0.37 -11.81 11.81 o 4 7 1 17.52 16.73 8.28 o 5 7 1 267.93 258.79 20.81 o 6 7 1 47.89 57.77 11.66 o 7 7 1 188.04 195.22 25.00 o 8 7 1 146.77 186.84 25.60 o 9 7 1 86.02 90.55 22.35 o -9 8 1 0.34 40.93 22.53 o -8 8 1 17.53 5.51 20.60 o -7 8 1 1.88 -0.13 12.05 o -6 8 1 369.87 322.53 25.16 o -5 8 1 5.28 6.43 10.73 o -4 8 1 15.18 19.80 12.40 o -3 8 1 115.10 94.53 13.30 o -2 8 1 173.43 166.18 15.46 o -1 8 1 3.45 -7.01 10.59 o 0 8 1 5.01 1.76 10.81 o 1 8 1 30.85 17.65 11.19 o 2 8 1 448.90 445.85 29.13 o 3 8 1 99.86 87.67 12.51 o 4 8 1 9.35 13.14 11.64 o 5 8 1 80.58 112.15 15.17 o 6 8 1 183.05 209.41 19.39 o 7 8 1 0.27 9.86 19.26 o 8 8 1 45.15 59.79 22.33 o -7 9 1 46.55 69.63 25.26 o -6 9 1 4.91 9.78 12.95 o -5 9 1 0.57 2.41 13.50 o -4 9 1 55.86 33.54 13.03 o -3 9 1 37.51 40.91 12.47 o -2 9 1 6.90 -6.71 11.90 o -1 9 1 14.42 -2.02 12.10 o 0 9 1 46.18 46.79 12.80 o 1 9 1 75.61 85.79 14.43 o 2 9 1 9.10 -3.41 11.83 o 3 9 1 5.29 -6.35 12.13 o 4 9 1 42.64 47.53 14.31 o 5 9 1 5.49 14.91 13.61 o 6 9 1 155.00 125.83 24.62 o -4 10 1 18.32 20.00 18.33 o -3 10 1 0.06 8.88 13.50 o -2 10 1 80.25 99.30 15.87 o -1 10 1 149.87 144.68 17.16 o 0 10 1 97.27 103.16 15.99 o 1 10 1 11.87 24.90 14.76 o 2 10 1 11.77 21.52 13.61 o 3 10 1 2.38 8.88 12.93 o -14 0 2 8.77 -21.05 26.47 o -12 0 2 0.77 -13.29 13.29 o -10 0 2 1592.71 1060.44 172.32 o -4 0 2 6885.59 4725.83 424.04 o -2 0 2 5748.09 3459.84 219.89 o 0 0 2 14596.32 13762.30 605.94 o 2 0 2 991.12 1144.62 102.85 o 4 0 2 1756.06 1939.58 122.70 o 6 0 2 3341.47 3666.68 232.77 o 8 0 2 1616.22 1016.93 71.30 o 10 0 2 5.97 -20.45 25.26 o 12 0 2 174.43 103.45 39.70 o -14 1 2 5.81 1.78 22.22 o -13 1 2 246.44 221.31 76.69 o -12 1 2 193.57 156.51 23.50 o -11 1 2 371.43 224.76 24.10 o -10 1 2 180.36 165.03 19.47 o -9 1 2 145.56 131.33 14.37 o -8 1 2 5571.33 4449.75 401.19 o -7 1 2 295.84 236.87 23.67 o -6 1 2 3625.59 3525.06 154.91 o -5 1 2 1364.42 1378.87 71.98 o -4 1 2 5697.16 5911.53 252.13 o -3 1 2 205.41 252.22 11.84 o -2 1 2 1045.93 1270.20 43.56 o -1 1 2 40.65 34.71 2.30 o 0 1 2 17675.62 17577.09 648.20 o 1 1 2 1345.61 1384.90 51.78 o 2 1 2 2927.43 3234.88 131.28 o 3 1 2 1248.06 1371.06 73.15 o 4 1 2 2310.34 2457.54 130.42 o 5 1 2 13.30 16.10 4.89 o 6 1 2 475.12 510.09 29.59 o 7 1 2 1196.80 1307.55 71.50 o 8 1 2 849.27 840.89 58.41 o 9 1 2 0.37 -3.57 9.65 o 10 1 2 489.06 530.51 71.58 o 11 1 2 28.68 16.05 19.94 o 12 1 2 108.03 85.73 25.00 o -14 2 2 2.86 15.57 20.35 o -13 2 2 328.62 359.08 60.15 o -12 2 2 6.63 7.71 16.51 o -11 2 2 246.15 239.30 44.21 o -10 2 2 287.79 343.81 31.28 o -9 2 2 1018.40 921.86 67.65 o -8 2 2 331.61 346.30 18.21 o -7 2 2 1855.65 1760.30 93.95 o -6 2 2 4485.82 5109.44 229.82 o -5 2 2 931.38 961.15 36.01 o -4 2 2 46.08 52.96 3.92 o -3 2 2 61.45 70.26 4.57 o -2 2 2 11698.15 13185.58 425.86 o -1 2 2 640.62 843.59 31.03 o 0 2 2 24.04 26.79 3.10 o 1 2 2 19590.07 19468.71 735.91 o 2 2 2 143.95 168.53 8.54 o 3 2 2 362.50 471.03 23.19 o 4 2 2 127.20 175.95 19.85 o 5 2 2 1807.31 1979.72 106.90 o 6 2 2 870.81 909.42 63.54 o 7 2 2 7.56 2.77 10.56 o 8 2 2 539.43 631.29 48.09 o 9 2 2 534.58 618.49 101.05 o 10 2 2 171.48 169.86 20.40 o 11 2 2 121.43 88.37 63.46 o 12 2 2 14.78 31.11 20.81 o -13 3 2 312.73 203.90 32.48 o -12 3 2 92.46 67.67 19.49 o -11 3 2 206.48 245.03 58.95 o -10 3 2 1.98 1.20 7.94 o -9 3 2 1454.74 1474.38 96.19 o -8 3 2 412.90 383.26 21.85 o -7 3 2 50.69 60.76 11.61 o -6 3 2 93.18 110.98 7.47 o -5 3 2 3449.95 3965.97 159.80 o -4 3 2 1781.98 1947.49 78.86 o -3 3 2 495.43 608.65 23.93 o -2 3 2 1244.16 1440.83 56.33 o -1 3 2 2104.65 2327.91 87.37 o 0 3 2 166.42 221.11 9.98 o 1 3 2 3314.55 3986.69 132.35 o 2 3 2 409.53 442.00 16.56 o 3 3 2 2297.39 2518.38 115.64 o 4 3 2 326.18 361.19 18.26 o 5 3 2 195.24 209.08 25.26 o 6 3 2 377.49 417.61 32.97 o 7 3 2 1721.90 2046.87 139.83 o 8 3 2 91.62 131.52 17.63 o 9 3 2 0.40 28.14 14.91 o 10 3 2 152.91 157.64 33.68 o 11 3 2 87.20 173.23 41.50 o 12 3 2 4.00 24.06 37.29 o -13 4 2 2.24 17.54 20.03 o -12 4 2 1.57 18.21 19.91 o -11 4 2 202.79 202.09 25.56 o -10 4 2 388.93 312.77 43.91 o -9 4 2 37.06 40.21 7.26 o -8 4 2 4.15 5.19 5.74 o -7 4 2 348.13 355.27 19.65 o -6 4 2 2279.13 2330.12 95.05 o -5 4 2 270.80 264.58 15.69 o -4 4 2 2983.09 3615.54 187.47 o -3 4 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