#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226498.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_2226498_Fobs loop_ _publ_author_name 'Mehdi, Sayed Hasan' 'Sulaiman, Othman' 'Ghalib, Raza Murad' 'Yeap, Chin Sing' 'Fun, Hoong-Kun' _publ_section_title ; 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-5-ium perchlorate ; _journal_coeditor_code HB5507 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1845 _journal_volume 66 _journal_year 2010 _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 132.176 _cell_angle_gamma 90.000 _cell_length_a 21.0461 _cell_length_b 11.8180 _cell_length_c 15.6356 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5507Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4c4nop1m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 562.87 _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 2 0 0 79.35 -10.74 5.37 o 4 0 0 316821.94 312218.34 6393.42 o 6 0 0 39187.46 42965.54 653.25 o 8 0 0 1491.99 1467.32 34.84 o 10 0 0 15410.81 16336.51 261.55 o 12 0 0 230.21 299.01 19.97 o 14 0 0 711.10 665.88 35.35 o 16 0 0 3367.46 3234.81 97.07 o 18 0 0 1793.46 1835.48 74.49 o 20 0 0 4440.68 4368.06 234.74 o 1 1 0 8895.92 10961.67 795.15 o 3 1 0 4482.28 4550.05 248.48 o 5 1 0 61798.54 68014.84 1598.01 o 7 1 0 7419.12 7242.73 88.41 o 9 1 0 8576.36 9074.94 106.88 o 11 1 0 19531.64 19513.10 228.67 o 13 1 0 643.70 673.39 23.78 o 15 1 0 7355.68 7232.76 120.70 o 17 1 0 52.77 61.30 15.88 o 19 1 0 557.19 472.86 33.29 o 0 2 0 50054.34 50477.80 1303.75 o 2 2 0 5164.89 5905.87 404.24 o 4 2 0 9534.36 9672.96 691.78 o 6 2 0 5442.74 5384.56 309.06 o 8 2 0 0.73 1.21 4.86 o 10 2 0 3341.14 3363.31 49.43 o 12 2 0 6.32 6.25 7.34 o 14 2 0 2673.30 2569.43 52.30 o 16 2 0 20.16 -14.70 12.46 o 18 2 0 512.11 479.09 30.37 o 20 2 0 53.89 110.83 25.01 o 1 3 0 12058.57 12801.07 432.00 o 3 3 0 14854.05 15822.48 913.46 o 5 3 0 843.22 1165.11 28.54 o 7 3 0 2424.79 2714.21 140.59 o 9 3 0 928.37 1032.89 42.26 o 11 3 0 2891.75 2725.03 44.12 o 13 3 0 2226.95 2280.06 47.90 o 15 3 0 465.36 415.69 23.47 o 17 3 0 1400.43 1420.71 46.77 o 19 3 0 4.41 9.01 17.25 o 0 4 0 3565.40 5117.94 85.24 o 2 4 0 2739.43 3988.48 148.86 o 4 4 0 7342.21 9690.47 134.67 o 6 4 0 17.93 5.95 4.79 o 8 4 0 2623.63 3039.64 171.30 o 10 4 0 2701.12 2957.72 126.08 o 12 4 0 1266.60 1277.06 41.90 o 14 4 0 136.76 159.66 16.57 o 16 4 0 241.00 229.08 20.28 o 18 4 0 0.04 -5.57 16.96 o 1 5 0 9654.54 9091.92 113.83 o 3 5 0 7655.54 7539.38 230.28 o 5 5 0 11616.17 14288.26 721.54 o 7 5 0 7630.78 9064.54 515.74 o 9 5 0 760.48 848.11 49.17 o 11 5 0 33.75 30.23 10.37 o 13 5 0 4655.81 5124.60 218.30 o 15 5 0 54.12 34.70 14.23 o 17 5 0 2722.16 2826.99 74.66 o 19 5 0 33.62 25.91 19.62 o 0 6 0 5547.86 7236.75 121.36 o 2 6 0 6487.76 7179.58 93.29 o 4 6 0 1011.06 1324.47 44.27 o 6 6 0 6130.20 7485.28 388.89 o 8 6 0 443.98 607.51 24.57 o 10 6 0 43.22 27.53 10.80 o 12 6 0 3097.20 3669.40 262.07 o 14 6 0 9.97 -1.87 13.22 o 16 6 0 1867.49 1821.76 51.77 o 18 6 0 199.96 178.26 23.35 o 1 7 0 78.62 34.15 5.85 o 3 7 0 335.93 251.33 11.99 o 5 7 0 727.47 933.60 23.38 o 7 7 0 4376.64 4930.38 200.39 o 9 7 0 1068.28 1160.97 62.54 o 11 7 0 697.36 1059.48 87.65 o 13 7 0 1009.88 1149.34 85.81 o 15 7 0 322.73 256.04 23.76 o 17 7 0 4.50 8.54 18.63 o 0 8 0 2886.31 2689.07 64.32 o 2 8 0 13.47 0.57 6.60 o 4 8 0 3432.02 3483.08 60.59 o 6 8 0 8.31 4.49 8.51 o 8 8 0 106.14 94.83 13.36 o 10 8 0 7.37 5.17 12.35 o 12 8 0 277.31 305.78 24.94 o 14 8 0 38.79 54.38 21.95 o 16 8 0 7.53 -5.18 19.08 o 1 9 0 1580.10 1524.08 30.60 o 3 9 0 1470.56 1348.02 32.46 o 5 9 0 169.51 134.24 14.85 o 7 9 0 30.75 29.12 13.51 o 9 9 0 278.14 220.35 21.06 o 11 9 0 203.50 259.54 26.50 o 13 9 0 522.73 525.23 49.53 o 15 9 0 179.11 164.75 25.92 o 0 10 0 7073.18 7013.68 157.50 o 2 10 0 569.05 631.44 35.42 o 4 10 0 2962.96 3065.87 57.54 o 6 10 0 335.32 369.64 22.95 o 8 10 0 106.59 56.02 16.36 o 10 10 0 1147.85 1171.42 45.15 o 12 10 0 282.19 220.56 29.30 o 14 10 0 1085.11 1078.00 50.27 o 1 11 0 618.05 652.34 31.79 o 3 11 0 1590.48 1622.30 50.62 o 5 11 0 257.39 191.78 22.33 o 7 11 0 89.32 58.11 18.75 o 9 11 0 21.06 1.19 16.16 o 11 11 0 226.48 178.63 32.09 o 13 11 0 15.53 8.24 21.54 o 0 12 0 3567.01 3579.16 144.92 o 2 12 0 0.05 0.71 18.94 o 4 12 0 1238.84 1209.23 52.32 o 6 12 0 20.32 4.93 18.49 o 8 12 0 275.40 243.40 29.33 o 10 12 0 1291.78 1426.29 68.33 o 12 12 0 63.66 187.47 72.46 o 1 13 0 220.80 184.85 32.55 o 3 13 0 0.95 -14.73 21.80 o 5 13 0 282.16 229.41 51.78 o 7 13 0 3.26 -3.19 26.45 o 9 13 0 19.25 3.72 36.59 o 0 14 0 1565.88 1537.94 99.64 o 2 14 0 0.34 20.50 26.87 o 4 14 0 1278.37 1420.04 81.15 o 6 14 0 0.49 20.54 29.44 o 8 14 0 115.25 74.46 42.22 o 1 15 0 9.59 -14.45 28.94 o 3 15 0 155.66 130.08 43.77 o -21 1 1 216.00 172.28 28.17 o -19 1 1 135.66 114.29 21.65 o -17 1 1 75.56 66.09 15.76 o -15 1 1 5856.69 5734.86 92.56 o -13 1 1 4014.95 3886.92 58.80 o -11 1 1 5519.88 5152.70 67.16 o -9 1 1 3168.16 2526.84 36.61 o -7 1 1 9263.05 8537.54 98.12 o -5 1 1 9086.68 7418.61 317.87 o -3 1 1 24666.84 33556.27 1399.67 o -1 1 1 17747.19 18966.59 611.41 o 1 1 1 4.33 22.02 3.59 o 3 1 1 210.30 44.33 4.02 o 5 1 1 1825.09 980.67 24.23 o 7 1 1 1250.06 959.22 20.63 o 9 1 1 76.50 35.65 7.98 o 11 1 1 3112.33 2649.15 190.62 o 13 1 1 66.91 49.60 11.95 o 15 1 1 4198.78 3939.90 78.22 o 17 1 1 57.94 48.65 16.67 o 19 1 1 674.65 606.03 35.84 o -20 2 1 749.97 663.55 56.48 o -18 2 1 4157.76 3983.87 87.93 o -16 2 1 92.79 54.63 13.46 o -14 2 1 4957.25 4840.14 75.42 o -12 2 1 30.04 31.33 8.34 o -10 2 1 5278.68 5334.69 70.02 o -8 2 1 8252.68 10158.13 293.17 o -6 2 1 27135.61 30559.25 1650.98 o -4 2 1 354.51 204.30 8.29 o -2 2 1 5674.82 5991.98 148.38 o 0 2 1 30092.06 31437.76 892.34 o 2 2 1 7817.80 8248.89 359.22 o 4 2 1 7739.56 9605.04 480.13 o 6 2 1 5143.38 5508.37 103.09 o 8 2 1 6.37 -0.35 4.84 o 10 2 1 572.69 694.13 21.22 o 12 2 1 2495.91 2475.19 49.26 o 14 2 1 289.78 272.19 19.35 o 16 2 1 8.24 22.23 13.93 o 18 2 1 471.13 532.50 32.41 o -19 3 1 81.58 71.61 19.12 o -17 3 1 0.04 1.17 12.42 o -15 3 1 19.68 4.46 11.95 o -13 3 1 17.09 1.45 8.62 o -11 3 1 431.58 369.49 14.85 o -9 3 1 2129.97 2135.01 79.53 o -7 3 1 144.13 267.95 16.36 o -5 3 1 13828.48 14964.29 790.20 o -3 3 1 19508.03 23014.98 885.32 o -1 3 1 19892.58 18521.45 218.99 o 1 3 1 775.15 492.17 19.18 o 3 3 1 5451.24 6777.50 317.90 o 5 3 1 602.95 944.93 40.45 o 7 3 1 5592.32 6484.63 272.28 o 9 3 1 8.59 17.28 6.35 o 11 3 1 6861.88 6716.49 101.93 o 13 3 1 233.48 273.39 20.29 o 15 3 1 2042.20 2063.56 51.04 o 17 3 1 87.20 71.04 18.27 o -20 4 1 87.56 84.45 23.57 o -18 4 1 904.07 848.66 38.42 o -16 4 1 179.84 163.59 18.73 o -14 4 1 2499.50 2428.69 48.14 o -12 4 1 2187.09 2269.70 47.98 o -10 4 1 139.86 150.28 9.93 o -8 4 1 64.36 228.17 11.20 o -6 4 1 12873.46 14494.38 759.59 o -4 4 1 10375.34 13614.79 586.46 o -2 4 1 10463.60 9646.31 119.00 o 0 4 1 192.38 216.84 8.79 o 2 4 1 9908.16 9585.41 300.91 o 4 4 1 396.58 755.93 38.12 o 6 4 1 7085.62 8428.99 427.27 o 8 4 1 7829.25 8738.35 502.90 o 10 4 1 624.76 763.36 37.18 o 12 4 1 4339.83 4459.46 94.59 o 14 4 1 49.99 40.66 13.65 o 16 4 1 142.27 110.53 18.38 o 18 4 1 2.71 -7.68 17.64 o -19 5 1 523.47 484.55 31.45 o -17 5 1 151.91 131.93 19.31 o -15 5 1 143.69 184.94 19.18 o -13 5 1 214.44 212.28 17.15 o -11 5 1 2189.51 2582.74 155.89 o -9 5 1 162.78 198.49 11.88 o -7 5 1 346.38 397.33 23.44 o -5 5 1 414.54 434.51 12.89 o -3 5 1 7383.58 9096.79 137.05 o -1 5 1 457.14 892.93 22.65 o 1 5 1 3899.08 3956.37 49.63 o 3 5 1 356.10 505.03 16.98 o 5 5 1 4165.40 5574.89 271.65 o 7 5 1 13.93 10.73 6.94 o 9 5 1 976.98 1022.62 48.61 o 11 5 1 70.41 65.99 12.84 o 13 5 1 37.81 37.60 12.95 o 15 5 1 6.70 12.72 13.38 o 17 5 1 48.88 12.72 17.71 o -18 6 1 0.92 -5.97 16.36 o -16 6 1 0.32 -0.78 14.80 o -14 6 1 5.09 -6.37 12.18 o -12 6 1 420.37 481.69 22.60 o -10 6 1 327.99 476.71 20.55 o -8 6 1 5865.16 6815.85 285.78 o -6 6 1 25470.85 30355.22 1040.27 o -4 6 1 613.52 580.91 16.23 o -2 6 1 24315.03 24401.14 290.62 o 0 6 1 7589.58 8699.18 97.18 o 2 6 1 3546.32 2612.82 218.72 o 4 6 1 1483.02 1975.92 52.34 o 6 6 1 155.22 224.02 11.67 o 8 6 1 7266.63 8627.87 632.93 o 10 6 1 1437.76 1801.79 106.65 o 12 6 1 5106.92 5624.75 371.70 o 14 6 1 18.03 -13.07 12.46 o 16 6 1 1477.26 1411.65 47.64 o -17 7 1 89.64 56.38 20.96 o -15 7 1 0.02 -13.62 14.21 o -13 7 1 22.54 8.30 12.64 o -11 7 1 592.73 623.98 38.08 o -9 7 1 42.19 66.90 9.11 o -7 7 1 292.59 312.65 14.18 o -5 7 1 11.40 -1.49 5.86 o -3 7 1 962.15 993.60 19.35 o -1 7 1 603.68 636.43 17.02 o 1 7 1 16.87 -2.95 4.92 o 3 7 1 1194.24 1233.81 25.02 o 5 7 1 190.78 215.21 13.01 o 7 7 1 373.01 379.09 23.49 o 9 7 1 164.38 184.83 15.22 o 11 7 1 100.11 99.31 15.44 o 13 7 1 4.61 -16.16 13.49 o 15 7 1 91.15 63.87 18.18 o 17 7 1 8.75 9.92 18.19 o -18 8 1 1.80 42.62 23.51 o -16 8 1 644.81 808.76 43.78 o -14 8 1 0.78 -5.61 15.69 o -12 8 1 8.06 2.72 14.27 o -10 8 1 174.79 149.58 19.83 o -8 8 1 779.77 903.84 26.71 o -6 8 1 6957.38 7482.01 118.61 o -4 8 1 6472.18 6153.53 78.10 o -2 8 1 16490.80 16963.33 184.11 o 0 8 1 1044.76 985.89 22.91 o 2 8 1 2444.73 2469.62 39.19 o 4 8 1 1339.78 1285.65 28.81 o 6 8 1 1704.09 1724.44 43.21 o 8 8 1 1262.61 1396.32 66.75 o 10 8 1 1366.53 1660.68 130.11 o 12 8 1 2381.54 2731.51 196.16 o 14 8 1 530.85 523.30 45.96 o 16 8 1 2978.63 3410.37 216.16 o -17 9 1 1.19 -4.24 30.62 o -15 9 1 159.39 117.56 23.97 o -13 9 1 309.68 321.06 42.33 o -11 9 1 4.99 -10.42 19.18 o -9 9 1 12.18 3.95 14.82 o -7 9 1 27.29 25.89 12.29 o -5 9 1 1357.07 1517.37 35.19 o -3 9 1 2939.92 3281.79 54.73 o -1 9 1 73.81 47.75 10.53 o 1 9 1 3036.86 2963.52 45.77 o 3 9 1 338.75 307.22 16.21 o 5 9 1 1667.78 1845.44 38.92 o 7 9 1 1338.15 1284.86 38.44 o 9 9 1 136.02 129.70 18.62 o 11 9 1 362.26 370.19 29.18 o 13 9 1 183.80 189.27 33.01 o 15 9 1 333.78 341.08 33.09 o -16 10 1 12.21 7.88 24.07 o -14 10 1 83.41 79.62 22.59 o -12 10 1 37.57 -9.37 16.42 o -10 10 1 417.74 405.51 31.46 o -8 10 1 51.93 36.21 15.75 o -6 10 1 512.55 574.15 25.69 o -4 10 1 9662.20 9815.48 132.40 o -2 10 1 5692.59 5561.62 82.96 o 0 10 1 3038.56 3117.21 61.23 o 2 10 1 1741.06 1675.69 49.27 o 4 10 1 106.13 88.33 16.46 o 6 10 1 450.05 435.18 26.47 o 8 10 1 2.39 -6.33 14.43 o 10 10 1 6.85 -19.60 16.29 o 12 10 1 836.35 815.03 65.41 o 14 10 1 54.50 16.18 22.72 o -15 11 1 2534.12 2734.05 168.76 o -13 11 1 558.25 529.30 42.59 o -11 11 1 2307.58 2545.94 81.99 o -9 11 1 248.67 287.89 25.37 o -7 11 1 2120.44 2029.71 55.18 o -5 11 1 1218.05 1506.67 45.91 o -3 11 1 271.84 177.34 22.23 o -1 11 1 1224.77 1334.55 42.52 o 1 11 1 1873.73 1999.44 59.52 o 3 11 1 10.12 -0.09 15.06 o 5 11 1 978.37 1087.89 48.44 o 7 11 1 21.73 10.30 17.08 o 9 11 1 145.67 180.25 26.32 o 11 11 1 37.42 46.69 20.91 o 13 11 1 83.73 35.87 50.02 o -12 12 1 692.17 683.32 52.22 o -10 12 1 17.83 -10.19 23.28 o -8 12 1 243.30 247.68 53.82 o -6 12 1 144.27 80.65 27.70 o -4 12 1 79.70 33.02 23.51 o -2 12 1 10.80 5.37 18.98 o 0 12 1 232.96 256.68 28.03 o 2 12 1 1.36 -32.96 16.48 o 4 12 1 11.81 13.85 19.06 o 6 12 1 186.12 188.99 28.00 o 8 12 1 371.46 373.20 38.10 o 10 12 1 315.51 230.59 33.70 o -11 13 1 1071.83 1145.54 76.88 o -9 13 1 282.34 260.37 40.45 o -7 13 1 21.34 3.29 27.67 o -5 13 1 58.34 70.10 27.58 o -3 13 1 222.75 212.72 32.86 o -1 13 1 755.80 754.86 51.00 o 1 13 1 945.49 1026.46 51.56 o 3 13 1 609.54 616.28 60.27 o 5 13 1 829.60 880.55 48.66 o 7 13 1 6.83 44.57 25.21 o 9 13 1 708.51 825.98 54.57 o -8 14 1 32.58 10.11 30.27 o -6 14 1 13.49 -13.47 33.92 o -4 14 1 426.99 509.38 54.86 o -2 14 1 731.84 743.47 54.32 o 0 14 1 10.91 -4.23 24.93 o 2 14 1 190.51 170.66 38.35 o 4 14 1 242.04 222.69 40.19 o 6 14 1 239.39 244.74 41.65 o -5 15 1 647.76 676.32 61.70 o -3 15 1 22.51 7.72 31.11 o -1 15 1 175.49 170.36 36.66 o 1 15 1 332.37 414.26 51.48 o 3 15 1 625.66 570.51 58.66 o -20 0 2 413.88 391.73 46.82 o -18 0 2 140.26 133.04 26.44 o -16 0 2 9.66 7.78 14.12 o -14 0 2 111.49 108.03 14.70 o -12 0 2 1975.17 1733.68 39.83 o -10 0 2 172.62 95.31 10.80 o -8 0 2 1231.39 1326.23 28.65 o -6 0 2 20332.83 16984.99 384.32 o -4 0 2 1453.68 853.21 24.00 o -2 0 2 276.17 36.80 12.66 o 0 0 2 5473.51 5502.11 112.76 o 2 0 2 117161.57 126739.67 3375.63 o 6 0 2 68613.97 68365.60 952.21 o 8 0 2 1574.60 1521.91 34.26 o 10 0 2 26237.06 24767.40 431.44 o 12 0 2 14799.22 14171.15 295.02 o 14 0 2 4895.86 4623.36 122.56 o 16 0 2 2221.16 1975.69 75.24 o 18 0 2 1556.09 1487.63 73.76 o -21 1 2 61.05 29.53 20.52 o -19 1 2 25.45 -31.54 15.77 o -17 1 2 95.72 72.37 14.15 o -15 1 2 16.26 22.74 8.63 o -13 1 2 619.24 564.50 19.68 o -11 1 2 111.20 136.47 8.89 o -9 1 2 133.89 284.24 10.39 o -7 1 2 4108.79 4396.07 83.95 o -5 1 2 4867.39 5800.85 250.83 o -3 1 2 4553.27 4248.24 82.71 o -1 1 2 11567.89 11359.58 278.16 o 1 1 2 11440.98 11539.72 138.20 o 3 1 2 7928.63 8983.87 127.78 o 5 1 2 1027.64 1068.58 17.76 o 7 1 2 10021.92 11277.75 117.86 o 9 1 2 81.09 78.98 12.75 o 11 1 2 1457.72 1565.18 36.42 o 13 1 2 3214.98 3075.40 64.08 o 15 1 2 1250.69 1259.00 43.32 o 17 1 2 2419.23 2196.77 58.00 o -20 2 2 296.88 301.50 29.72 o -18 2 2 987.31 1031.86 39.41 o -16 2 2 266.18 307.87 20.07 o -14 2 2 375.79 372.53 16.39 o -12 2 2 166.25 203.86 11.42 o -10 2 2 486.84 340.01 12.16 o -8 2 2 7569.77 8521.94 264.52 o -6 2 2 11904.12 11477.91 513.11 o -4 2 2 46873.69 46832.00 957.43 o -2 2 2 4408.56 4354.22 71.69 o 0 2 2 36477.24 34802.49 342.98 o 2 2 2 12700.78 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