#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209891.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_2209891_Fobs loop_ _publ_author_name 'Faroughi, Masoud' 'Try, Andrew C.' 'Turner, Peter' _publ_section_title ; Dimethyl 6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine-2,8-dicarboxylate ; _journal_coeditor_code HK2086 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3479 _journal_page_last o3480 _journal_volume 62 _journal_year 2006 _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 99.500 _cell_angle_gamma 90.000 _cell_length_a 12.9410 _cell_length_b 8.1336 _cell_length_c 15.2599 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7481 _[local]_cod_data_source_file hk2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' act7 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.07 _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 1 0 0 867.14 611.05 27.80 o 2 0 0 371.31 376.22 7.15 o 3 0 0 760.32 785.11 22.61 o 4 0 0 39.10 36.69 1.86 o 5 0 0 793.06 841.70 17.14 o 6 0 0 741.79 743.03 12.70 o 7 0 0 614.62 589.00 11.06 o 8 0 0 40.08 42.32 1.50 o 9 0 0 96.55 90.58 2.97 o 10 0 0 112.82 108.33 3.43 o 11 0 0 631.43 616.55 8.59 o 12 0 0 3343.45 3368.13 23.54 o 13 0 0 238.88 243.79 6.00 o 14 0 0 773.67 802.12 15.08 o 15 0 0 68.87 81.00 4.06 o 16 0 0 242.84 272.88 7.33 o 1 1 0 2562.23 2483.97 24.19 o 2 1 0 638.41 607.68 5.75 o 3 1 0 0.05 0.45 0.17 o 4 1 0 2604.66 2505.88 11.58 o 5 1 0 455.62 479.90 6.10 o 6 1 0 110.92 135.81 1.18 o 7 1 0 159.67 153.07 1.79 o 8 1 0 306.51 334.89 4.00 o 9 1 0 14.98 19.03 0.99 o 10 1 0 57.24 55.00 1.60 o 11 1 0 235.40 229.24 5.52 o 12 1 0 53.94 53.43 2.07 o 13 1 0 805.49 807.90 13.03 o 14 1 0 19.47 22.60 2.08 o 15 1 0 214.75 225.60 5.30 o 16 1 0 6.23 9.09 1.84 o 0 2 0 8308.01 8430.96 66.81 o 1 2 0 1565.91 1639.04 18.75 o 2 2 0 177.58 195.71 2.95 o 3 2 0 957.17 1000.58 10.69 o 4 2 0 71.04 76.77 1.40 o 5 2 0 169.29 186.64 1.78 o 6 2 0 365.49 334.50 4.59 o 7 2 0 29.44 21.51 0.71 o 8 2 0 56.55 53.24 1.38 o 9 2 0 67.85 67.75 1.66 o 10 2 0 69.08 65.90 1.74 o 11 2 0 1.66 0.97 0.64 o 12 2 0 240.71 235.59 6.90 o 13 2 0 65.22 62.90 2.77 o 14 2 0 261.93 263.05 6.97 o 15 2 0 25.04 22.99 2.28 o 16 2 0 16.01 14.95 2.11 o 1 3 0 1488.03 1457.50 13.34 o 2 3 0 1162.27 1165.70 17.15 o 3 3 0 789.65 852.15 7.24 o 4 3 0 3597.58 3754.03 58.29 o 5 3 0 221.04 248.84 1.92 o 6 3 0 0.31 0.23 0.29 o 7 3 0 494.17 504.13 5.33 o 8 3 0 1075.62 1126.08 13.99 o 9 3 0 206.61 192.33 3.26 o 10 3 0 857.29 882.91 16.75 o 11 3 0 0.36 -0.27 0.69 o 12 3 0 302.98 282.59 5.69 o 13 3 0 71.43 66.25 2.87 o 14 3 0 9.33 8.76 1.62 o 15 3 0 5.52 5.94 1.62 o 16 3 0 13.72 17.18 3.89 o 0 4 0 7716.73 8024.57 97.99 o 1 4 0 2659.48 2754.70 33.62 o 2 4 0 2.28 2.03 0.42 o 3 4 0 199.18 193.85 3.00 o 4 4 0 73.26 78.18 1.51 o 5 4 0 45.01 44.45 1.21 o 6 4 0 379.02 339.70 4.26 o 7 4 0 264.03 268.95 5.19 o 8 4 0 92.99 85.20 2.27 o 9 4 0 0.76 0.33 0.67 o 10 4 0 1.20 0.49 0.74 o 11 4 0 8.11 9.29 1.21 o 12 4 0 1.78 0.57 0.89 o 13 4 0 360.06 337.26 6.33 o 14 4 0 42.12 36.76 2.52 o 15 4 0 66.68 71.16 3.43 o 1 5 0 18.88 19.18 0.70 o 2 5 0 254.02 242.65 3.28 o 3 5 0 111.10 131.16 2.22 o 4 5 0 660.00 674.71 10.94 o 5 5 0 803.32 778.79 9.44 o 6 5 0 18.45 15.85 1.22 o 7 5 0 791.17 749.99 9.50 o 8 5 0 216.10 207.55 3.65 o 9 5 0 73.20 64.90 2.22 o 10 5 0 4.97 3.41 0.96 o 11 5 0 130.95 121.26 3.16 o 12 5 0 12.27 15.06 1.56 o 13 5 0 40.43 36.72 2.15 o 14 5 0 205.81 218.44 7.09 o 15 5 0 22.26 23.99 4.38 o 0 6 0 773.14 812.62 7.54 o 1 6 0 28.69 31.75 1.11 o 2 6 0 68.44 75.58 1.72 o 3 6 0 0.08 0.68 0.50 o 4 6 0 68.74 60.38 1.66 o 5 6 0 556.28 512.75 11.31 o 6 6 0 309.72 288.09 4.27 o 7 6 0 2.89 0.01 0.77 o 8 6 0 0.31 0.50 0.79 o 9 6 0 2.99 2.25 0.92 o 10 6 0 62.10 53.18 2.25 o 11 6 0 137.68 132.21 3.50 o 12 6 0 0.24 -0.96 0.96 o 13 6 0 10.20 10.14 1.58 o 14 6 0 1.50 0.16 2.59 o 1 7 0 9.00 4.01 0.89 o 2 7 0 892.22 841.41 11.88 o 3 7 0 19.41 18.62 1.35 o 4 7 0 46.39 42.68 1.80 o 5 7 0 0.03 0.02 0.69 o 6 7 0 0.69 1.35 0.83 o 7 7 0 70.09 67.72 3.51 o 8 7 0 533.08 495.83 9.55 o 9 7 0 5.34 5.97 1.19 o 10 7 0 217.93 220.39 4.56 o 11 7 0 9.39 11.41 1.57 o 12 7 0 100.65 123.17 3.70 o 13 7 0 35.60 49.77 5.19 o 0 8 0 210.97 156.43 4.75 o 1 8 0 289.97 248.13 5.01 o 2 8 0 23.04 19.98 1.38 o 3 8 0 14.99 15.51 1.28 o 4 8 0 76.91 67.93 3.17 o 5 8 0 37.46 35.44 2.93 o 6 8 0 259.44 230.44 5.18 o 7 8 0 212.58 199.13 4.17 o 8 8 0 6.19 8.54 1.39 o 9 8 0 5.90 5.19 1.33 o 10 8 0 4.47 5.19 1.37 o 11 8 0 10.56 8.99 2.43 o 1 9 0 229.95 248.69 4.55 o 2 9 0 72.23 75.56 2.39 o 3 9 0 168.19 156.28 3.79 o 4 9 0 12.08 12.47 1.56 o 5 9 0 115.23 128.36 3.56 o 6 9 0 1.47 3.19 1.40 o 7 9 0 27.88 34.36 2.68 o 8 9 0 12.05 17.29 2.15 o 9 9 0 10.21 17.35 3.89 o 0 10 0 174.05 187.80 11.91 o 1 10 0 8.90 7.94 1.68 o 2 10 0 12.32 14.99 2.02 o 3 10 0 3.20 0.67 1.13 o 4 10 0 155.27 172.86 4.80 o 5 10 0 0.07 -0.91 1.54 o -17 1 1 23.60 27.30 4.62 o -16 1 1 0.28 -0.89 1.25 o -15 1 1 197.52 208.97 9.43 o -14 1 1 497.24 531.11 11.44 o -13 1 1 25.49 24.64 1.72 o -12 1 1 85.57 84.24 2.45 o -11 1 1 54.18 46.13 1.82 o -10 1 1 0.14 -0.33 0.47 o -9 1 1 765.39 792.68 6.31 o -8 1 1 224.56 256.17 2.38 o -7 1 1 271.14 271.02 2.38 o -6 1 1 3.14 3.78 0.96 o -5 1 1 475.03 469.90 8.03 o -4 1 1 96.98 89.25 1.04 o -3 1 1 321.46 328.30 5.94 o -2 1 1 3.40 2.89 0.41 o -1 1 1 1318.63 1299.74 8.83 o 0 1 1 16.69 20.35 0.36 o 1 1 1 11095.68 10178.50 184.26 o 2 1 1 1667.98 1571.97 12.69 o 3 1 1 2663.59 2642.17 24.74 o 4 1 1 182.93 194.00 2.18 o 5 1 1 2555.96 2567.86 21.65 o 6 1 1 131.94 138.77 1.11 o 7 1 1 743.27 790.39 9.24 o 8 1 1 195.45 189.49 1.72 o 9 1 1 26.06 22.78 1.24 o 10 1 1 999.87 965.12 7.41 o 11 1 1 2.80 2.86 0.87 o 12 1 1 525.82 520.71 5.94 o 13 1 1 63.51 61.98 2.36 o 14 1 1 6.98 5.24 1.43 o 15 1 1 6.94 5.22 1.53 o 16 1 1 97.93 111.88 4.11 o -16 2 1 7.92 7.39 1.74 o -15 2 1 3.79 3.82 1.46 o -14 2 1 18.86 16.25 1.90 o -13 2 1 0.70 0.92 1.03 o -12 2 1 234.34 245.41 4.80 o -11 2 1 908.00 875.88 13.92 o -10 2 1 642.69 641.18 10.66 o -9 2 1 24.41 30.15 1.18 o -8 2 1 29.82 27.43 0.90 o -7 2 1 2193.75 2346.37 27.03 o -6 2 1 3467.71 3701.96 42.42 o -5 2 1 211.22 194.01 1.77 o -4 2 1 325.18 308.09 3.24 o -3 2 1 108.53 123.70 2.90 o -2 2 1 829.94 775.10 10.18 o -1 2 1 915.56 870.52 9.50 o 0 2 1 1187.39 1141.76 12.86 o 1 2 1 8136.49 8295.84 153.36 o 2 2 1 12824.24 12687.82 222.21 o 3 2 1 386.04 384.18 5.79 o 4 2 1 1059.79 1152.21 12.77 o 5 2 1 1.53 0.46 0.30 o 6 2 1 472.12 543.82 3.80 o 7 2 1 191.97 219.34 3.21 o 8 2 1 33.40 33.64 1.28 o 9 2 1 277.54 287.64 3.48 o 10 2 1 3.36 4.79 0.72 o 11 2 1 2.52 1.22 0.77 o 12 2 1 64.33 61.87 2.68 o 13 2 1 39.89 38.53 2.31 o 14 2 1 230.21 244.90 5.46 o 15 2 1 181.74 196.75 5.95 o 16 2 1 41.57 49.20 2.99 o -16 3 1 1.21 -0.26 1.66 o -15 3 1 100.75 103.29 3.84 o -14 3 1 14.58 21.39 3.09 o -13 3 1 86.29 88.71 3.27 o -12 3 1 5.42 3.16 0.97 o -11 3 1 114.20 109.88 3.18 o -10 3 1 10.43 11.17 1.13 o -9 3 1 30.16 33.23 1.52 o -8 3 1 0.24 0.39 0.45 o -7 3 1 70.78 63.39 1.43 o -6 3 1 51.10 62.12 1.09 o -5 3 1 0.18 0.36 0.28 o -4 3 1 96.23 85.30 1.40 o -3 3 1 305.49 290.79 2.58 o -2 3 1 753.65 731.97 9.59 o -1 3 1 2905.82 2978.71 47.45 o 0 3 1 319.98 358.62 4.13 o 1 3 1 1896.41 1972.76 20.79 o 2 3 1 795.46 797.75 8.50 o 3 3 1 253.87 307.61 4.87 o 4 3 1 394.56 450.13 4.76 o 5 3 1 741.94 846.47 5.00 o 6 3 1 26.72 19.99 0.87 o 7 3 1 89.36 95.70 1.73 o 8 3 1 27.61 17.00 1.26 o 9 3 1 88.36 73.41 2.11 o 10 3 1 244.56 242.99 4.23 o 11 3 1 163.41 149.67 3.19 o 12 3 1 17.22 20.12 1.90 o 13 3 1 6.26 5.54 1.45 o 14 3 1 2.25 -0.43 1.09 o 15 3 1 61.94 65.06 3.24 o -15 4 1 34.92 40.29 2.71 o -14 4 1 26.10 27.75 2.37 o -13 4 1 0.06 -0.67 0.93 o -12 4 1 19.82 18.36 1.60 o -11 4 1 0.99 0.35 0.79 o -10 4 1 381.49 373.26 5.10 o -9 4 1 226.13 222.08 3.81 o -8 4 1 64.86 66.41 2.36 o -7 4 1 37.41 36.55 1.59 o -6 4 1 27.22 26.01 1.03 o -5 4 1 0.87 1.18 1.24 o -4 4 1 547.42 521.70 6.14 o -3 4 1 73.85 82.38 1.51 o -2 4 1 238.76 242.07 3.80 o -1 4 1 0.02 0.34 0.28 o 0 4 1 1549.12 1668.90 15.13 o 1 4 1 98.11 73.61 1.11 o 2 4 1 233.55 237.32 2.90 o 3 4 1 1726.83 1833.15 18.02 o 4 4 1 195.28 219.54 2.67 o 5 4 1 0.12 3.02 1.36 o 6 4 1 7.06 9.89 0.95 o 7 4 1 26.67 25.97 1.37 o 8 4 1 0.85 -0.34 0.54 o 9 4 1 14.24 8.44 1.05 o 10 4 1 18.24 22.04 1.56 o 11 4 1 8.07 5.67 1.10 o 12 4 1 100.11 107.84 3.02 o 13 4 1 5.87 5.56 1.46 o 14 4 1 25.85 26.88 2.40 o 15 4 1 31.65 38.74 3.55 o -15 5 1 1.56 3.08 2.76 o -14 5 1 155.30 158.79 8.84 o -13 5 1 8.87 8.51 1.42 o -12 5 1 20.79 16.49 1.60 o -11 5 1 5.73 5.25 1.11 o -10 5 1 169.32 154.05 3.42 o -9 5 1 87.42 76.24 2.37 o -8 5 1 390.97 363.97 4.76 o -7 5 1 7.76 9.50 1.07 o -6 5 1 1.28 1.48 0.66 o -5 5 1 18.75 14.13 0.92 o -4 5 1 8.62 8.65 0.76 o -3 5 1 316.23 355.60 3.42 o -2 5 1 409.43 488.17 7.43 o -1 5 1 55.76 51.17 1.80 o 0 5 1 42.37 48.39 0.96 o 1 5 1 12.59 15.16 0.71 o 2 5 1 163.10 167.87 2.43 o 3 5 1 489.43 485.18 4.00 o 4 5 1 103.66 92.33 1.79 o 5 5 1 495.89 459.81 7.16 o 6 5 1 1242.42 1269.21 27.23 o 7 5 1 175.34 160.76 3.12 o 8 5 1 39.32 37.34 1.74 o 9 5 1 0.76 0.11 0.75 o 10 5 1 0.08 -0.71 0.71 o 11 5 1 22.91 22.32 1.71 o 12 5 1 84.39 77.10 2.75 o 13 5 1 101.08 97.43 3.71 o 14 5 1 8.70 5.53 1.65 o -14 6 1 0.05 0.65 1.83 o -13 6 1 0.69 -0.23 1.07 o -12 6 1 16.79 16.93 1.74 o -11 6 1 2.35 0.90 0.97 o -10 6 1 71.93 71.10 2.53 o -9 6 1 51.39 51.41 2.13 o -8 6 1 228.79 230.19 4.07 o -7 6 1 2226.98 2175.91 29.17 o -6 6 1 1728.48 1627.21 44.44 o -5 6 1 1357.23 1371.66 18.42 o -4 6 1 147.21 140.66 2.42 o -3 6 1 31.26 43.99 1.41 o -2 6 1 1.44 1.33 0.51 o -1 6 1 1.53 2.21 0.56 o 0 6 1 0.59 0.06 0.45 o 1 6 1 11.38 13.22 0.84 o 2 6 1 239.46 242.18 3.08 o 3 6 1 53.13 45.71 1.46 o 4 6 1 258.68 234.57 3.08 o 5 6 1 419.80 390.16 7.81 o 6 6 1 746.86 756.41 7.00 o 7 6 1 796.41 710.84 9.55 o 8 6 1 584.79 511.14 7.89 o 9 6 1 10.05 12.33 1.37 o 10 6 1 0.22 -0.53 0.85 o 11 6 1 48.38 47.85 2.25 o 12 6 1 52.46 55.79 2.53 o 13 6 1 23.96 23.42 2.09 o -13 7 1 23.64 28.69 4.54 o -12 7 1 6.54 3.85 1.36 o -11 7 1 58.99 58.93 2.63 o -10 7 1 17.19 14.68 1.62 o -9 7 1 36.08 39.04 2.07 o -8 7 1 7.78 6.63 1.23 o -7 7 1 9.74 5.36 1.15 o -6 7 1 16.61 12.10 1.31 o -5 7 1 2.82 3.51 0.94 o -4 7 1 24.29 22.17 1.23 o -3 7 1 56.96 54.27 1.84 o -2 7 1 39.43 23.85 1.30 o -1 7 1 7.67 18.35 1.20 o 0 7 1 95.56 97.55 2.25 o 1 7 1 199.56 178.45 2.95 o 2 7 1 29.91 25.24 1.34 o 3 7 1 7.50 5.50 0.95 o 4 7 1 245.86 232.15 3.87 o 5 7 1 57.39 57.47 2.12 o 6 7 1 137.69 147.43 3.33 o 7 7 1 331.50 304.18 4.86 o 8 7 1 7.03 8.00 1.27 o 9 7 1 4.74 6.51 1.28 o 10 7 1 58.92 55.99 2.49 o 11 7 1 12.46 11.42 1.58 o 12 7 1 212.08 240.66 6.17 o -11 8 1 2.28 0.81 1.83 o -10 8 1 0.32 0.02 1.11 o -9 8 1 0.93 0.58 1.11 o -8 8 1 14.78 13.27 1.54 o -7 8 1 3.64 2.12 1.05 o -6 8 1 55.43 45.76 2.49 o -5 8 1 106.28 98.85 3.40 o -4 8 1 13.46 13.26 1.40 o -3 8 1 224.24 213.41 3.53 o -2 8 1 92.19 75.86 2.17 o -1 8 1 70.44 67.77 2.08 o 0 8 1 15.67 21.88 1.43 o 1 8 1 20.57 16.37 1.27 o 2 8 1 0.14 -0.65 0.65 o 3 8 1 2.61 2.04 0.93 o 4 8 1 2.41 1.06 1.08 o 5 8 1 23.36 23.10 2.08 o 6 8 1 90.73 87.25 3.31 o 7 8 1 7.87 9.91 1.42 o 8 8 1 30.53 33.32 2.08 o 9 8 1 99.76 114.27 4.28 o 10 8 1 13.94 10.93 1.68 o 11 8 1 7.51 4.86 2.92 o -9 9 1 1.80 0.32 2.43 o -8 9 1 0.15 -1.24 1.24 o -7 9 1 98.04 117.45 5.06 o -6 9 1 2.42 3.22 1.43 o -5 9 1 5.20 7.63 1.37 o -4 9 1 20.90 22.95 1.84 o -3 9 1 119.40 122.81 3.38 o -2 9 1 187.55 209.33 3.76 o -1 9 1 175.40 169.88 4.54 o 0 9 1 215.08 208.58 4.16 o 1 9 1 57.38 53.64 2.08 o 2 9 1 102.90 96.74 3.06 o 3 9 1 26.18 29.18 1.97 o 4 9 1 0.01 -0.79 0.92 o 5 9 1 251.04 271.12 5.86 o 6 9 1 1.75 3.27 1.43 o 7 9 1 35.33 34.08 2.71 o 8 9 1 4.38 1.79 1.46 o -6 10 1 88.72 109.42 7.13 o -5 10 1 31.48 21.82 2.37 o -4 10 1 151.62 154.50 4.07 o -3 10 1 92.11 83.99 3.08 o -2 10 1 26.04 30.20 2.59 o -1 10 1 41.15 45.25 2.36 o 0 10 1 10.32 4.44 1.30 o 1 10 1 17.58 18.82 2.17 o 2 10 1 56.30 59.94 2.71 o 3 10 1 18.54 21.37 2.00 o 4 10 1 21.28 31.61 2.30 o 5 10 1 14.47 9.24 3.24 o -17 0 2 20.82 26.10 4.38 o -16 0 2 15.92 15.15 2.46 o -15 0 2 40.41 43.87 4.78 o -14 0 2 577.77 632.17 16.70 o -13 0 2 1665.29 1719.91 16.21 o -12 0 2 433.13 430.50 13.13 o -11 0 2 311.41 304.19 11.19 o -10 0 2 4.37 3.52 0.94 o -9 0 2 276.95 290.08 7.17 o -8 0 2 5.91 19.72 12.98 o -7 0 2 464.75 513.49 12.52 o -6 0 2 976.20 951.40 29.68 o -5 0 2 625.75 632.79 14.61 o -4 0 2 6482.69 6413.81 149.81 o -3 0 2 5267.39 5565.49 25.76 o -2 0 2 11366.08 11238.54 123.52 o -1 0 2 0.38 21.05 0.49 o 0 0 2 1771.56 1777.18 10.81 o 1 0 2 3257.08 3281.50 78.02 o 2 0 2 10783.36 10817.97 70.47 o 3 0 2 34.31 58.47 2.76 o 4 0 2 798.17 830.97 23.10 o 5 0 2 8.27 6.33 0.57 o 6 0 2 24.85 25.50 1.04 o 7 0 2 284.03 295.13 4.71 o 8 0 2 47.70 49.07 1.57 o 9 0 2 479.44 458.13 7.13 o 10 0 2 1049.91 968.78 20.51 o 11 0 2 4872.96 4757.19 29.04 o 12 0 2 754.95 771.12 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