#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209452.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_2209452_Fobs loop_ _publ_author_name 'Rong, Liang-Ce' 'Li, Xiao-Yue' 'Wang, Hai-Ying' 'Yao, Chang-Sheng' 'Shi, Da-Qing' _publ_section_title ; 2-Amino-5,6,7,8-tetrahydro-4-p-tolylnaphthalene-1,3-dicarbonitrile ; _journal_coeditor_code CI2079 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3004 _journal_page_last o3006 _journal_volume 62 _journal_year 2006 _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 105.955 _cell_angle_gamma 90.000 _cell_length_a 22.8369 _cell_length_b 7.9058 _cell_length_c 17.9202 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ci2079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50805C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 535.07 _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, -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 4 0 0 1553.30 1731.44 42.35 o 6 0 0 20.17 30.00 6.93 o 8 0 0 4558.41 4976.11 59.63 o 10 0 0 4312.98 4921.90 80.30 o 12 0 0 698.53 668.45 47.65 o 14 0 0 88.63 125.94 36.22 o 16 0 0 117.99 103.37 40.68 o 18 0 0 371.33 395.38 57.40 o 20 0 0 301.54 387.58 60.19 o 22 0 0 30.28 1.11 52.66 o 24 0 0 0.00 -28.70 57.40 o 26 0 0 45.42 79.13 63.25 o 1 1 0 722.59 642.59 14.87 o 3 1 0 4982.00 4789.62 43.07 o 5 1 0 672.37 595.09 14.38 o 7 1 0 0.76 -5.87 6.61 o 9 1 0 281.53 292.92 15.03 o 11 1 0 0.19 5.81 9.90 o 13 1 0 1.75 -11.57 13.17 o 15 1 0 25.37 4.34 20.57 o 17 1 0 4.69 -2.24 24.13 o 19 1 0 2.17 27.38 29.07 o 21 1 0 8.92 26.98 34.27 o 23 1 0 0.58 -12.78 89.72 o 25 1 0 2.55 40.53 45.58 o 0 2 0 286296.03 278587.91 3979.47 o 2 2 0 46439.75 45572.57 669.24 o 4 2 0 1870.06 1902.67 26.36 o 6 2 0 2882.20 2983.23 33.32 o 8 2 0 7288.45 8129.37 79.09 o 10 2 0 4150.58 4498.05 55.37 o 12 2 0 278.89 273.70 18.64 o 14 2 0 41.34 29.95 14.39 o 16 2 0 129.38 93.83 26.53 o 18 2 0 16.53 3.42 27.62 o 20 2 0 26.47 33.78 33.05 o 22 2 0 140.59 130.85 39.22 o 24 2 0 55.08 -7.54 41.04 o 1 3 0 226.01 182.78 12.65 o 3 3 0 1.38 -2.01 7.41 o 5 3 0 993.54 953.63 21.34 o 7 3 0 60.83 77.43 11.82 o 9 3 0 2787.17 2799.59 42.62 o 11 3 0 107.12 146.68 16.53 o 13 3 0 0.47 10.72 13.41 o 15 3 0 3.68 24.34 19.25 o 17 3 0 112.34 103.50 30.45 o 19 3 0 92.69 108.97 32.39 o 21 3 0 1.67 19.96 36.61 o 23 3 0 261.47 270.49 48.32 o 0 4 0 30651.81 31628.26 433.53 o 2 4 0 13967.36 14108.78 96.58 o 4 4 0 27.18 15.84 8.00 o 6 4 0 47.41 19.76 13.11 o 8 4 0 1468.35 1442.75 31.65 o 10 4 0 2343.24 2486.69 39.69 o 12 4 0 47.95 39.30 15.54 o 14 4 0 8.81 11.05 16.64 o 16 4 0 37.82 32.92 23.36 o 18 4 0 56.05 52.56 33.23 o 20 4 0 13.79 45.38 44.30 o 22 4 0 43.96 54.54 43.95 o 1 5 0 176.51 142.15 15.37 o 3 5 0 1390.66 1338.27 25.18 o 5 5 0 62.75 35.11 13.95 o 7 5 0 2.13 7.96 13.77 o 9 5 0 404.98 448.81 36.40 o 11 5 0 3.91 4.78 15.20 o 13 5 0 35.82 18.82 44.49 o 15 5 0 1.33 -17.35 23.49 o 17 5 0 3.64 10.32 35.03 o 19 5 0 49.72 78.48 40.91 o 21 5 0 49.97 81.54 46.34 o 0 6 0 2066.14 1806.22 85.82 o 2 6 0 3369.41 3325.72 61.68 o 4 6 0 0.83 -9.89 15.70 o 6 6 0 20.11 -6.12 15.92 o 8 6 0 658.35 654.49 34.12 o 10 6 0 490.55 589.85 38.59 o 12 6 0 80.93 54.49 24.49 o 14 6 0 0.05 12.81 25.94 o 16 6 0 6.39 25.95 37.63 o 18 6 0 7.41 -58.07 38.71 o 20 6 0 13.18 28.52 49.75 o 1 7 0 186.40 179.46 33.95 o 3 7 0 638.23 637.74 38.74 o 5 7 0 48.83 13.25 28.40 o 7 7 0 64.77 98.94 27.09 o 9 7 0 25.82 -21.18 26.42 o 11 7 0 4.07 20.68 27.24 o 13 7 0 10.00 -28.41 32.93 o 15 7 0 1.69 -35.40 38.68 o 17 7 0 13.13 -42.64 43.22 o 0 8 0 136.75 102.82 53.50 o 2 8 0 525.12 403.90 48.00 o 4 8 0 49.87 7.80 35.46 o 6 8 0 10.34 2.99 36.39 o 8 8 0 135.97 135.70 73.98 o 10 8 0 95.64 82.53 78.02 o 12 8 0 40.57 17.97 44.84 o 1 9 0 18.23 -52.76 40.46 o 3 9 0 27.83 61.12 45.10 o 5 9 0 50.79 88.64 44.21 o 7 9 0 0.23 -39.59 41.76 o -25 1 1 3.12 -81.48 71.61 o -23 1 1 149.76 78.72 38.61 o -21 1 1 1367.91 1107.72 55.26 o -19 1 1 558.01 400.55 43.78 o -17 1 1 201.05 146.48 23.57 o -15 1 1 2638.58 2690.69 45.89 o -13 1 1 192.93 200.80 16.80 o -11 1 1 3218.85 3954.19 43.99 o -9 1 1 2572.24 2812.29 32.87 o -7 1 1 489.28 456.78 11.65 o -5 1 1 19465.77 18702.67 351.14 o -3 1 1 33955.84 32365.30 235.37 o -1 1 1 204.22 120.18 6.55 o 1 1 1 23365.67 22310.27 232.10 o 3 1 1 6030.58 5908.11 59.68 o 5 1 1 887.47 856.23 19.11 o 7 1 1 661.27 653.12 35.53 o 9 1 1 4355.48 4639.36 103.37 o 11 1 1 4734.12 5063.91 87.08 o 13 1 1 4195.78 4168.23 81.96 o 15 1 1 48.52 59.66 24.39 o 17 1 1 78.87 113.57 31.89 o 19 1 1 88.47 48.08 32.68 o 21 1 1 169.38 98.50 36.80 o 23 1 1 53.55 -2.06 35.78 o 25 1 1 57.33 16.46 100.87 o -24 2 1 39.49 56.38 42.78 o -22 2 1 3.02 -40.63 109.09 o -20 2 1 154.51 199.72 56.56 o -18 2 1 253.16 193.18 36.64 o -16 2 1 80.02 57.29 25.54 o -14 2 1 38.97 22.87 14.20 o -12 2 1 80.11 94.60 17.05 o -10 2 1 316.90 330.60 18.02 o -8 2 1 1924.72 1940.52 35.07 o -6 2 1 2006.87 1901.89 62.64 o -4 2 1 2320.28 2233.45 35.11 o -2 2 1 4274.30 3975.08 40.01 o 0 2 1 6396.96 6408.54 63.79 o 2 2 1 3810.18 3910.75 40.36 o 4 2 1 1905.36 1803.68 26.15 o 6 2 1 48.97 41.00 8.13 o 8 2 1 115.78 107.03 11.73 o 10 2 1 5.46 -2.10 11.84 o 12 2 1 24.35 6.29 16.34 o 14 2 1 102.04 93.21 23.53 o 16 2 1 43.10 14.29 24.48 o 18 2 1 257.49 301.78 39.24 o 20 2 1 362.87 405.11 107.83 o 22 2 1 271.80 329.49 51.69 o 24 2 1 4.03 -16.56 41.37 o -25 3 1 25.00 13.49 80.53 o -23 3 1 422.46 319.73 53.28 o -21 3 1 606.62 552.32 52.67 o -19 3 1 90.37 57.56 36.22 o -17 3 1 5.61 9.12 18.19 o -15 3 1 655.98 654.11 28.25 o -13 3 1 326.46 313.80 21.40 o -11 3 1 2082.10 2201.06 39.16 o -9 3 1 7.44 1.82 10.05 o -7 3 1 318.63 332.88 15.54 o -5 3 1 5.95 1.80 7.69 o -3 3 1 674.39 744.33 25.71 o -1 3 1 6801.94 6516.11 90.79 o 1 3 1 1838.47 1759.33 24.03 o 3 3 1 2669.47 2767.96 37.08 o 5 3 1 610.46 739.99 27.87 o 7 3 1 934.97 865.32 22.43 o 9 3 1 1485.69 1674.88 37.64 o 11 3 1 2482.70 2408.72 48.42 o 13 3 1 920.76 834.76 51.27 o 15 3 1 18.43 10.56 24.80 o 17 3 1 50.94 39.09 28.32 o 19 3 1 315.42 375.92 123.99 o 21 3 1 127.11 91.95 46.53 o 23 3 1 4.86 7.02 41.36 o -22 4 1 31.79 32.71 44.11 o -20 4 1 30.07 37.94 36.06 o -18 4 1 190.79 161.42 28.59 o -16 4 1 27.08 48.99 19.52 o -14 4 1 3.91 15.11 18.30 o -12 4 1 539.12 612.95 28.19 o -10 4 1 98.18 92.81 15.55 o -8 4 1 1552.94 1670.41 40.78 o -6 4 1 973.48 987.56 24.84 o -4 4 1 426.49 412.55 17.74 o -2 4 1 602.02 630.47 16.71 o 0 4 1 1060.97 1083.83 21.88 o 2 4 1 4941.57 5178.20 57.71 o 4 4 1 1143.10 1180.00 21.39 o 6 4 1 331.97 399.11 19.94 o 8 4 1 318.41 357.97 42.93 o 10 4 1 16.62 8.49 15.47 o 12 4 1 0.29 -20.18 16.99 o 14 4 1 3.62 -16.16 22.46 o 16 4 1 1.41 8.02 30.65 o 18 4 1 269.12 269.14 40.78 o 20 4 1 541.04 609.82 57.19 o 22 4 1 349.44 436.37 75.51 o -21 5 1 259.47 224.56 50.36 o -19 5 1 43.52 59.89 39.62 o -17 5 1 15.18 43.65 26.04 o -15 5 1 10.59 -22.72 19.78 o -13 5 1 68.90 41.78 19.16 o -11 5 1 404.08 434.34 27.32 o -9 5 1 101.56 136.54 17.89 o -7 5 1 229.17 256.37 26.02 o -5 5 1 7.46 -3.04 12.68 o -3 5 1 878.74 747.18 19.78 o -1 5 1 844.76 751.52 19.56 o 1 5 1 317.93 315.74 22.26 o 3 5 1 779.24 769.24 22.64 o 5 5 1 2.70 18.83 15.91 o 7 5 1 14.14 -16.62 15.16 o 9 5 1 50.72 47.61 18.80 o 11 5 1 705.94 693.35 33.51 o 13 5 1 140.59 88.46 29.63 o 15 5 1 2.57 13.92 30.20 o 17 5 1 29.86 40.97 51.41 o 19 5 1 69.27 94.04 42.84 o 21 5 1 2.65 -6.13 53.50 o -20 6 1 68.37 35.25 54.61 o -18 6 1 97.98 85.92 42.34 o -16 6 1 13.15 12.55 29.06 o -14 6 1 2.51 -30.33 27.35 o -12 6 1 49.05 57.81 20.85 o -10 6 1 14.85 -1.36 18.81 o -8 6 1 22.60 2.70 17.34 o -6 6 1 397.82 446.01 45.45 o -4 6 1 135.07 141.10 19.51 o -2 6 1 730.27 661.49 25.09 o 0 6 1 1982.26 1810.66 36.70 o 2 6 1 897.69 925.83 34.41 o 4 6 1 17.51 7.97 18.79 o 6 6 1 182.47 156.06 23.50 o 8 6 1 8.04 -19.62 20.55 o 10 6 1 0.39 11.03 28.25 o 12 6 1 28.50 4.09 28.17 o 14 6 1 19.82 44.95 36.50 o 16 6 1 4.16 6.45 37.62 o 18 6 1 0.03 66.02 45.36 o -17 7 1 34.15 10.82 42.37 o -15 7 1 27.35 15.04 30.70 o -13 7 1 16.13 -20.91 24.56 o -11 7 1 144.97 149.13 31.97 o -9 7 1 0.05 -22.39 20.99 o -7 7 1 43.22 16.71 21.03 o -5 7 1 165.06 186.78 33.39 o -3 7 1 1.75 -24.62 21.95 o -1 7 1 331.65 349.59 40.82 o 1 7 1 10.07 11.45 28.35 o 3 7 1 914.06 995.71 81.92 o 5 7 1 0.62 -43.19 37.20 o 7 7 1 1.33 -12.62 29.66 o 9 7 1 4.91 4.12 31.62 o 11 7 1 138.68 113.67 40.41 o 13 7 1 16.91 -18.92 34.88 o 15 7 1 0.91 -60.73 40.49 o 17 7 1 1.12 30.19 50.24 o -14 8 1 0.03 -3.49 41.60 o -12 8 1 11.05 2.92 32.90 o -10 8 1 0.13 -18.07 31.06 o -8 8 1 49.61 59.81 31.36 o -6 8 1 41.50 34.34 40.26 o -4 8 1 52.22 52.82 36.62 o -2 8 1 48.61 15.60 32.79 o 0 8 1 168.37 137.75 40.03 o 2 8 1 406.39 500.27 71.19 o 4 8 1 22.11 23.34 49.74 o 6 8 1 12.61 60.32 36.92 o 8 8 1 10.26 -1.91 39.69 o 10 8 1 6.33 28.28 40.38 o 12 8 1 16.49 -36.26 53.22 o -7 9 1 7.97 -65.18 44.60 o -5 9 1 1.30 -13.65 47.79 o -3 9 1 68.85 74.64 43.44 o -1 9 1 17.24 -38.20 39.97 o 1 9 1 0.15 -0.65 67.15 o 3 9 1 55.31 94.12 42.33 o 5 9 1 59.01 1.65 43.73 o 7 9 1 0.91 6.65 54.33 o -26 0 2 227.91 169.69 69.10 o -24 0 2 5.62 24.24 53.22 o -22 0 2 225.72 153.53 55.73 o -20 0 2 3876.29 3576.57 123.71 o -18 0 2 103.46 63.95 25.54 o -16 0 2 127.40 101.69 19.50 o -14 0 2 61.36 59.13 19.98 o -12 0 2 2685.84 3044.71 48.95 o -10 0 2 16366.18 17972.11 169.05 o -8 0 2 38085.34 39201.77 426.03 o -6 0 2 29830.90 30395.08 259.07 o -4 0 2 32.61 0.84 10.03 o 0 0 2 10975.69 9791.25 152.14 o 2 0 2 15398.36 13406.55 206.47 o 4 0 2 995.55 1022.31 35.94 o 6 0 2 26182.50 25475.37 394.55 o 8 0 2 667.92 580.68 35.94 o 10 0 2 27.23 23.41 23.68 o 12 0 2 5399.21 5352.59 137.65 o 14 0 2 5235.27 5270.67 144.89 o 16 0 2 496.38 557.83 64.09 o 18 0 2 482.01 507.40 68.54 o 20 0 2 32.16 36.50 46.53 o 22 0 2 74.92 86.38 59.91 o 24 0 2 0.15 -38.73 54.89 o -25 1 2 0.49 2.50 40.09 o -23 1 2 7.77 40.29 35.46 o -21 1 2 0.05 -42.52 28.35 o -19 1 2 50.81 7.70 17.93 o -17 1 2 136.44 95.70 18.06 o -15 1 2 146.25 95.09 14.68 o -13 1 2 4.54 11.61 9.03 o -11 1 2 71.19 66.46 9.26 o -9 1 2 51.87 40.10 6.58 o -7 1 2 3.55 -7.92 5.28 o -5 1 2 2440.84 2325.83 27.02 o -3 1 2 3089.62 2753.19 30.04 o -1 1 2 136.79 95.08 6.47 o 1 1 2 56.22 44.27 8.78 o 3 1 2 9.85 -5.10 6.35 o 5 1 2 291.66 283.74 15.98 o 7 1 2 9.17 -2.35 11.56 o 9 1 2 60.24 35.70 14.88 o 11 1 2 4.09 28.93 17.83 o 13 1 2 108.73 101.64 23.44 o 15 1 2 80.17 56.81 40.54 o 17 1 2 24.39 31.56 28.98 o 19 1 2 2.48 -18.09 28.58 o 21 1 2 10.33 28.20 36.22 o 23 1 2 4.93 -14.72 39.24 o 25 1 2 6.96 6.24 49.65 o -26 2 2 334.39 379.58 55.83 o -24 2 2 9.22 32.44 42.61 o -22 2 2 3.40 -2.17 33.49 o -20 2 2 1039.17 910.26 34.34 o -18 2 2 0.60 -19.49 17.51 o -16 2 2 108.20 90.20 19.73 o -14 2 2 4.72 9.83 13.26 o -12 2 2 2961.44 3325.24 40.99 o -10 2 2 7577.39 8265.94 71.54 o -8 2 2 4127.93 4513.60 50.77 o -6 2 2 1023.59 1044.74 34.55 o -4 2 2 1694.86 1628.64 24.30 o -2 2 2 918.86 1128.16 18.21 o 0 2 2 47433.24 47114.80 407.52 o 2 2 2 1560.39 1354.78 22.59 o 4 2 2 660.02 608.95 15.57 o 6 2 2 4689.64 4648.84 55.27 o 8 2 2 362.17 308.57 18.22 o 10 2 2 297.49 348.82 33.99 o 12 2 2 647.70 629.69 33.19 o 14 2 2 303.59 380.90 35.89 o 16 2 2 12.75 10.03 38.17 o 18 2 2 753.45 760.83 45.77 o 20 2 2 299.47 436.03 64.09 o 22 2 2 137.88 214.86 47.09 o 24 2 2 44.11 90.87 47.69 o -25 3 2 80.43 74.78 47.19 o -23 3 2 31.06 63.89 78.58 o -21 3 2 33.51 6.67 22.91 o -19 3 2 169.11 134.66 23.71 o -17 3 2 376.92 329.92 26.55 o -15 3 2 651.79 662.48 27.61 o -13 3 2 128.39 127.84 24.69 o -11 3 2 588.28 626.31 21.64 o -9 3 2 1312.70 1403.29 25.88 o -7 3 2 88.68 85.71 10.98 o -5 3 2 260.66 235.30 16.05 o -3 3 2 2432.07 2523.33 33.89 o -1 3 2 3294.67 3283.99 38.43 o 1 3 2 497.83 451.45 13.11 o 3 3 2 4280.64 4321.14 53.20 o 5 3 2 2745.89 2954.92 66.00 o 7 3 2 39.32 38.17 9.80 o 9 3 2 72.82 72.26 12.69 o 11 3 2 5.14 11.97 22.01 o 13 3 2 650.36 631.97 49.60 o 15 3 2 42.97 66.12 27.79 o 17 3 2 268.62 321.65 42.06 o 19 3 2 134.33 119.22 36.41 o 21 3 2 289.11 408.66 71.47 o 23 3 2 308.96 334.42 54.80 o -24 4 2 113.40 58.21 123.44 o -22 4 2 21.37 53.43 41.42 o -20 4 2 82.81 108.96 26.51 o -18 4 2 17.82 -16.04 20.06 o -16 4 2 26.64 40.34 19.26 o -14 4 2 0.64 19.17 16.33 o -12 4 2 387.56 459.19 32.29 o -10 4 2 1412.88 1514.57 53.33 o -8 4 2 1208.71 1155.39 28.15 o -6 4 2 479.82 409.15 17.23 o -4 4 2 100.73 95.90 11.72 o -2 4 2 1547.69 1742.23 43.60 o 0 4 2 6928.04 7190.51 80.78 o 2 4 2 1992.66 1814.81 34.18 o 4 4 2 232.62 221.45 20.59 o 6 4 2 393.65 427.08 19.00 o 8 4 2 88.71 71.89 21.28 o 10 4 2 249.69 283.58 56.70 o 12 4 2 95.65 75.38 29.95 o 14 4 2 38.45 36.23 28.80 o 16 4 2 149.41 170.88 33.87 o 18 4 2 14.40 2.12 32.40 o 20 4 2 2.97 4.92 47.79 o 22 4 2 14.43 -66.36 44.24 o -21 5 2 1.38 3.16 32.24 o -19 5 2 100.19 103.22 28.25 o -17 5 2 128.63 102.48 25.45 o -15 5 2 249.41 199.70 25.09 o -13 5 2 114.04 111.29 20.57 o -11 5 2 34.52 37.81 16.80 o -9 5 2 0.48 11.34 15.36 o -7 5 2 281.51 277.65 20.37 o -5 5 2 128.71 112.15 15.85 o -3 5 2 16.10 -8.90 12.47 o -1 5 2 832.02 701.28 21.86 o 1 5 2 101.29 100.55 13.45 o 3 5 2 132.07 179.58 37.93 o 5 5 2 142.65 159.56 25.51 o 7 5 2 24.29 19.53 37.62 o 9 5 2 4.66 50.65 24.39 o 11 5 2 0.01 -20.20 24.23 o 13 5 2 347.16 411.39 43.78 o 15 5 2 13.11 7.12 30.73 o 17 5 2 12.11 -5.43 38.12 o 19 5 2 74.62 44.84 41.18 o 21 5 2 54.37 40.99 47.87 o -20 6 2 0.79 20.18 35.47 o -18 6 2 38.60 -22.98 27.06 o -16 6 2 10.48 -17.96 24.27 o -14 6 2 1.02 5.46 22.64 o -12 6 2 19.38 18.17 21.07 o -10 6 2 244.33 238.47 24.06 o -8 6 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