#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/13/2221321.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_2221321_Fobs loop_ _publ_author_name 'Zhang, Xiuwen' 'Wang, Wei' 'Jiang, Jianzhuang' 'Ni, Zhonghai' _publ_section_title ; 4,5-Diaminobenzene-1,2-dicarbonitrile ; _journal_coeditor_code CV2527 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o837 _journal_volume 65 _journal_year 2009 _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 102.256 _cell_angle_gamma 90.000 _cell_length_a 8.2966 _cell_length_b 17.0999 _cell_length_c 5.5295 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file cv2527Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ww in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 132.92 _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 0 523.92 545.21 8.88 o 2 0 0 150.00 191.97 3.53 o 3 0 0 325.94 322.25 5.79 o 4 0 0 317.77 334.14 6.23 o 5 0 0 4.77 3.89 0.57 o 6 0 0 166.61 158.36 2.67 o 7 0 0 520.19 492.89 6.70 o 8 0 0 2.30 1.30 0.78 o 9 0 0 12.54 15.66 1.49 o 10 0 0 23.61 28.22 2.08 o 1 1 0 767.03 724.21 36.43 o 2 1 0 1142.19 1158.68 18.66 o 3 1 0 357.04 382.77 4.77 o 4 1 0 5.23 5.37 0.39 o 5 1 0 29.82 34.80 1.00 o 6 1 0 48.36 46.82 0.88 o 7 1 0 359.27 346.72 4.17 o 8 1 0 33.14 31.28 1.30 o 9 1 0 0.28 0.31 0.55 o 1 2 0 243.60 201.93 2.47 o 2 2 0 183.37 169.12 3.38 o 3 2 0 378.27 362.84 6.55 o 4 2 0 113.61 120.14 1.98 o 5 2 0 8.70 7.28 0.50 o 6 2 0 6.75 7.34 0.53 o 7 2 0 208.41 200.65 2.81 o 8 2 0 12.86 12.58 0.90 o 9 2 0 28.30 28.82 1.37 o 1 3 0 254.24 240.42 2.45 o 2 3 0 182.74 160.77 1.88 o 3 3 0 307.71 315.07 3.33 o 4 3 0 18.22 26.38 0.63 o 5 3 0 9.66 8.05 0.52 o 6 3 0 0.63 1.32 0.27 o 7 3 0 15.45 18.83 0.71 o 8 3 0 25.80 28.65 1.02 o 9 3 0 5.72 5.66 1.19 o 0 4 0 7727.83 7444.69 86.01 o 1 4 0 625.10 624.70 4.73 o 2 4 0 198.49 219.34 2.07 o 3 4 0 286.66 317.49 3.65 o 4 4 0 1.55 4.20 0.26 o 5 4 0 41.04 37.69 1.15 o 6 4 0 44.44 43.00 1.00 o 7 4 0 95.68 100.12 2.31 o 8 4 0 0.50 1.38 0.55 o 9 4 0 20.92 21.06 1.83 o 1 5 0 696.19 726.45 6.19 o 2 5 0 274.59 287.77 2.38 o 3 5 0 359.60 390.24 3.21 o 4 5 0 230.51 243.46 2.47 o 5 5 0 0.05 0.17 0.18 o 6 5 0 3.19 2.62 0.30 o 7 5 0 293.19 305.47 4.88 o 8 5 0 101.14 102.89 2.52 o 9 5 0 2.00 2.86 0.61 o 0 6 0 242.38 286.13 5.50 o 1 6 0 6.59 2.72 0.36 o 2 6 0 429.86 416.57 3.35 o 3 6 0 18.12 21.04 0.44 o 4 6 0 139.08 137.01 1.47 o 5 6 0 47.53 46.21 1.00 o 6 6 0 1.01 1.13 0.50 o 7 6 0 200.79 207.39 6.52 o 8 6 0 22.22 23.00 1.28 o 9 6 0 8.08 8.49 1.62 o 1 7 0 1079.97 1100.58 8.21 o 2 7 0 1.32 0.78 0.14 o 3 7 0 35.84 36.25 0.60 o 4 7 0 48.60 52.24 0.79 o 5 7 0 46.93 44.94 1.08 o 6 7 0 49.04 45.72 1.52 o 7 7 0 142.06 135.34 2.92 o 8 7 0 49.14 48.97 1.46 o 9 7 0 1.96 3.42 0.79 o 0 8 0 1649.94 1658.23 19.32 o 1 8 0 0.03 0.87 0.29 o 2 8 0 91.57 95.67 1.05 o 3 8 0 1224.46 1290.72 9.74 o 4 8 0 55.21 59.03 0.95 o 5 8 0 1.83 1.92 0.35 o 6 8 0 24.42 18.15 2.33 o 7 8 0 0.70 1.31 0.48 o 8 8 0 0.13 0.00 0.55 o 9 8 0 0.22 0.69 0.65 o 1 9 0 191.91 179.07 1.68 o 2 9 0 21.52 23.46 0.41 o 3 9 0 74.87 81.14 1.25 o 4 9 0 129.18 137.74 1.93 o 5 9 0 10.43 11.54 0.55 o 6 9 0 148.38 139.52 2.90 o 7 9 0 4.58 5.19 0.76 o 8 9 0 0.03 -0.49 0.53 o 9 9 0 0.11 0.48 0.68 o 0 10 0 17.61 14.41 0.62 o 1 10 0 312.08 291.57 2.31 o 2 10 0 207.28 204.46 2.29 o 3 10 0 31.45 33.29 0.87 o 4 10 0 62.90 62.41 1.17 o 5 10 0 43.59 42.32 1.53 o 6 10 0 8.73 8.43 0.84 o 7 10 0 7.37 4.21 0.75 o 8 10 0 1.15 1.26 0.66 o 1 11 0 3.53 4.34 0.28 o 2 11 0 11.42 7.84 0.44 o 3 11 0 26.63 31.12 0.81 o 4 11 0 47.88 51.82 1.09 o 5 11 0 6.93 8.97 0.67 o 6 11 0 24.45 25.45 1.28 o 7 11 0 7.00 3.41 0.76 o 8 11 0 3.49 3.70 0.81 o 0 12 0 306.40 314.85 3.59 o 1 12 0 113.22 119.60 1.39 o 2 12 0 0.30 0.28 0.21 o 3 12 0 38.39 37.16 0.91 o 4 12 0 79.29 87.92 1.52 o 5 12 0 23.27 27.99 1.08 o 6 12 0 11.80 7.46 1.05 o 7 12 0 1.86 1.10 0.70 o 8 12 0 0.54 -0.42 0.60 o 1 13 0 53.18 57.71 1.06 o 2 13 0 3.53 4.06 0.48 o 3 13 0 0.80 0.17 0.32 o 4 13 0 29.37 30.64 0.92 o 5 13 0 33.25 36.27 1.23 o 6 13 0 5.96 4.44 0.66 o 7 13 0 14.52 15.24 1.46 o 0 14 0 84.53 84.77 1.95 o 1 14 0 46.42 44.13 1.18 o 2 14 0 64.93 70.82 1.42 o 3 14 0 1.46 2.63 0.51 o 4 14 0 46.37 42.87 1.31 o 5 14 0 0.78 1.42 0.51 o 6 14 0 4.57 5.15 0.71 o 7 14 0 0.45 0.50 1.04 o 1 15 0 8.94 9.00 0.65 o 2 15 0 1.50 1.09 0.45 o 3 15 0 7.93 6.87 0.62 o 4 15 0 2.56 3.22 0.59 o 5 15 0 0.80 0.27 0.48 o 6 15 0 1.63 1.70 0.61 o 7 15 0 0.35 0.06 1.33 o 0 16 0 55.94 67.01 2.82 o 1 16 0 8.34 7.15 0.63 o 2 16 0 2.10 3.33 0.86 o 3 16 0 119.87 121.85 2.60 o 4 16 0 2.42 2.73 0.60 o 5 16 0 0.51 0.65 0.53 o 6 16 0 0.80 1.03 0.60 o 1 17 0 5.97 5.77 0.65 o 2 17 0 27.43 29.69 1.19 o 3 17 0 17.76 21.10 4.24 o 4 17 0 5.34 5.24 0.94 o 5 17 0 1.44 1.47 0.66 o 0 18 0 2.95 2.17 1.07 o 1 18 0 0.01 1.11 0.81 o 2 18 0 59.16 61.71 1.70 o 3 18 0 0.69 1.05 1.00 o 4 18 0 5.96 6.16 1.01 o 5 18 0 5.73 5.71 1.06 o 1 19 0 0.08 0.52 0.72 o 2 19 0 2.69 2.12 0.65 o 3 19 0 30.49 33.64 2.02 o 4 19 0 3.91 5.09 1.03 o 0 20 0 6.54 7.76 1.51 o 1 20 0 0.87 2.57 0.90 o 2 20 0 22.86 33.26 2.57 o 3 20 0 36.15 34.87 1.84 o -10 1 1 13.51 14.66 1.15 o -9 1 1 2.81 1.22 0.57 o -8 1 1 21.27 23.10 1.12 o -7 1 1 3.64 3.91 0.44 o -6 1 1 76.72 74.12 1.15 o -5 1 1 22.65 20.70 0.53 o -4 1 1 566.28 640.05 5.51 o -3 1 1 529.99 539.93 4.15 o -2 1 1 41.53 52.03 0.79 o -1 1 1 1890.70 1791.68 16.48 o 0 1 1 371.04 408.95 4.81 o 1 1 1 488.33 456.25 4.48 o 2 1 1 35.32 29.76 1.79 o 3 1 1 46.55 59.56 1.17 o 4 1 1 53.41 51.27 2.13 o 5 1 1 1.78 2.09 0.37 o 6 1 1 438.11 443.50 19.35 o 7 1 1 11.82 18.95 1.53 o 8 1 1 30.19 31.62 1.06 o 9 1 1 2.76 2.75 0.99 o -10 2 1 0.67 0.54 1.26 o -9 2 1 25.55 26.12 1.29 o -8 2 1 34.38 32.59 1.30 o -7 2 1 2.82 3.19 0.42 o -6 2 1 0.66 0.53 0.26 o -5 2 1 410.16 423.04 3.91 o -4 2 1 46.24 42.16 0.67 o -3 2 1 904.76 970.77 8.10 o -2 2 1 535.60 554.93 5.40 o -1 2 1 398.26 401.94 4.20 o 0 2 1 1849.55 1839.86 17.19 o 1 2 1 74.34 68.13 0.90 o 2 2 1 79.27 79.83 1.08 o 3 2 1 0.51 0.21 0.21 o 4 2 1 108.13 117.58 1.67 o 5 2 1 38.54 37.55 0.90 o 6 2 1 570.22 525.30 5.75 o 7 2 1 464.12 443.87 5.12 o 8 2 1 58.15 57.58 1.78 o 9 2 1 0.41 1.78 0.92 o -10 3 1 0.30 0.75 0.91 o -9 3 1 0.35 0.25 0.53 o -8 3 1 50.72 50.12 1.31 o -7 3 1 0.01 0.36 0.33 o -6 3 1 3.64 3.24 0.37 o -5 3 1 41.60 38.31 0.65 o -4 3 1 136.99 159.59 1.49 o -3 3 1 4.29 7.52 0.31 o -2 3 1 689.67 787.86 6.59 o -1 3 1 3381.49 3314.77 26.89 o 0 3 1 377.35 404.64 3.46 o 1 3 1 1261.18 1366.86 12.88 o 2 3 1 1150.00 1260.23 16.11 o 3 3 1 55.60 58.59 1.84 o 4 3 1 63.87 55.11 1.03 o 5 3 1 2.44 2.31 0.43 o 6 3 1 781.08 696.79 7.33 o 7 3 1 1.23 1.33 0.46 o 8 3 1 0.64 0.68 0.56 o 9 3 1 0.99 0.89 0.91 o -10 4 1 3.09 3.36 1.19 o -9 4 1 3.60 3.75 1.10 o -8 4 1 99.50 93.38 1.85 o -7 4 1 332.05 294.96 3.74 o -6 4 1 13.33 12.84 0.73 o -5 4 1 44.57 40.29 0.68 o -4 4 1 683.69 694.41 5.43 o -3 4 1 60.04 76.65 1.02 o -2 4 1 504.53 460.37 4.04 o -1 4 1 17667.51 17377.16 183.11 o 0 4 1 2683.44 2863.04 20.71 o 1 4 1 172.10 201.69 2.89 o 2 4 1 1048.23 1070.49 12.06 o 3 4 1 100.83 130.15 1.68 o 4 4 1 103.19 103.75 1.53 o 5 4 1 2.11 2.45 0.33 o 6 4 1 36.79 36.65 1.26 o 7 4 1 0.00 -0.24 0.48 o 8 4 1 11.91 11.39 0.94 o 9 4 1 0.01 -0.67 0.85 o -9 5 1 1.90 0.88 0.64 o -8 5 1 209.20 210.35 3.09 o -7 5 1 47.37 40.09 1.40 o -6 5 1 3.27 3.96 0.40 o -5 5 1 9.16 7.46 0.47 o -4 5 1 339.25 359.23 3.86 o -3 5 1 1.19 1.31 0.17 o -2 5 1 3.80 3.33 0.75 o -1 5 1 2504.55 2515.73 31.42 o 0 5 1 1249.85 1211.13 13.29 o 1 5 1 864.38 854.25 8.46 o 2 5 1 32.44 31.34 0.56 o 3 5 1 570.67 639.63 6.62 o 4 5 1 14.77 15.79 0.55 o 5 5 1 149.71 149.46 2.10 o 6 5 1 25.23 22.46 1.10 o 7 5 1 13.69 12.29 1.31 o 8 5 1 0.30 -0.10 0.55 o 9 5 1 22.46 25.98 1.46 o -9 6 1 0.73 0.04 0.63 o -8 6 1 45.99 58.85 1.92 o -7 6 1 4.65 4.19 0.67 o -6 6 1 0.02 -0.12 0.22 o -5 6 1 67.95 63.75 1.08 o -4 6 1 188.34 186.28 1.82 o -3 6 1 284.92 290.20 2.59 o -2 6 1 434.26 397.43 3.22 o -1 6 1 23.39 18.71 0.44 o 0 6 1 203.40 185.76 1.64 o 1 6 1 63.97 54.97 0.81 o 2 6 1 2.11 1.16 0.24 o 3 6 1 97.42 105.65 1.43 o 4 6 1 177.15 187.13 2.35 o 5 6 1 0.11 0.27 0.51 o 6 6 1 4.65 4.97 0.68 o 7 6 1 0.62 0.54 0.55 o 8 6 1 12.27 10.28 1.00 o 9 6 1 10.83 11.35 1.09 o -9 7 1 14.99 15.55 1.92 o -8 7 1 3.29 3.19 1.14 o -7 7 1 1.94 3.83 0.67 o -6 7 1 8.73 8.84 0.49 o -5 7 1 15.07 13.53 0.53 o -4 7 1 8.53 15.33 0.44 o -3 7 1 65.53 53.23 0.75 o -2 7 1 1.27 3.55 0.21 o -1 7 1 225.88 201.07 2.04 o 0 7 1 125.81 135.81 1.30 o 1 7 1 27.75 27.62 0.57 o 2 7 1 13.27 13.08 0.54 o 3 7 1 229.54 242.15 3.65 o 4 7 1 46.79 52.74 1.42 o 5 7 1 64.69 67.45 1.75 o 6 7 1 0.02 -0.15 0.44 o 7 7 1 10.84 12.93 0.98 o 8 7 1 1.33 1.42 0.99 o 9 7 1 24.56 32.38 1.61 o -9 8 1 0.43 0.28 0.68 o -8 8 1 81.16 88.31 2.46 o -7 8 1 60.70 52.54 1.76 o -6 8 1 35.40 36.99 1.13 o -5 8 1 8.73 6.53 0.41 o -4 8 1 38.60 35.40 0.78 o -3 8 1 1.56 2.10 0.30 o -2 8 1 175.12 179.64 1.52 o -1 8 1 1720.75 1783.23 15.72 o 0 8 1 387.85 407.14 4.17 o 1 8 1 11.99 15.30 0.46 o 2 8 1 197.41 183.82 2.42 o 3 8 1 206.42 199.11 3.19 o 4 8 1 9.29 8.05 0.83 o 5 8 1 7.45 8.72 0.73 o 6 8 1 0.15 -0.10 0.47 o 7 8 1 0.41 1.30 0.58 o 8 8 1 6.71 8.94 0.95 o -9 9 1 14.59 13.52 1.21 o -8 9 1 176.15 184.87 4.55 o -7 9 1 0.42 0.49 0.54 o -6 9 1 22.79 23.64 0.98 o -5 9 1 23.29 23.88 0.90 o -4 9 1 11.02 10.89 0.69 o -3 9 1 46.01 46.43 0.91 o -2 9 1 17.36 19.04 0.39 o -1 9 1 82.18 81.20 1.00 o 0 9 1 384.32 422.64 3.88 o 1 9 1 22.70 22.55 0.58 o 2 9 1 101.55 105.33 1.77 o 3 9 1 40.62 43.74 1.08 o 4 9 1 27.33 28.82 1.13 o 5 9 1 4.12 3.78 0.60 o 6 9 1 13.84 10.05 0.70 o 7 9 1 77.43 77.49 2.21 o 8 9 1 0.00 -0.56 0.56 o -9 10 1 13.02 16.17 1.42 o -8 10 1 13.04 17.72 2.83 o -7 10 1 1.34 1.14 0.60 o -6 10 1 36.37 32.60 1.15 o -5 10 1 0.74 0.02 0.56 o -4 10 1 27.34 26.48 0.89 o -3 10 1 78.62 75.52 1.02 o -2 10 1 147.54 145.11 1.52 o -1 10 1 134.02 144.11 1.40 o 0 10 1 0.95 0.82 0.19 o 1 10 1 175.65 174.85 2.01 o 2 10 1 63.84 58.53 1.23 o 3 10 1 247.98 246.46 3.24 o 4 10 1 15.39 15.55 0.92 o 5 10 1 14.69 15.08 0.97 o 6 10 1 43.88 42.63 1.29 o 7 10 1 17.64 15.91 1.14 o 8 10 1 2.19 2.18 0.77 o -8 11 1 1.96 3.02 0.83 o -7 11 1 8.54 11.39 0.83 o -6 11 1 1.37 1.19 0.79 o -5 11 1 3.92 4.59 0.56 o -4 11 1 6.04 4.39 0.50 o -3 11 1 16.74 16.01 0.58 o -2 11 1 40.68 42.68 0.73 o -1 11 1 160.03 163.63 1.51 o 0 11 1 99.88 93.25 1.33 o 1 11 1 63.45 72.48 1.95 o 2 11 1 1.37 1.42 0.35 o 3 11 1 14.43 15.97 0.76 o 4 11 1 0.80 0.35 0.38 o 5 11 1 4.10 3.69 0.51 o 6 11 1 94.99 90.64 1.93 o 7 11 1 12.18 11.11 2.18 o 8 11 1 0.99 0.52 0.91 o -8 12 1 33.21 37.08 1.94 o -7 12 1 1.37 1.66 0.56 o -6 12 1 0.80 0.89 0.46 o -5 12 1 4.81 2.69 0.97 o -4 12 1 396.85 386.60 4.76 o -3 12 1 79.03 78.06 1.30 o -2 12 1 0.56 0.93 0.26 o -1 12 1 3.49 2.02 0.28 o 0 12 1 37.98 34.10 1.77 o 1 12 1 0.76 0.24 0.21 o 2 12 1 286.52 273.03 3.06 o 3 12 1 29.73 30.34 0.88 o 4 12 1 0.15 0.27 0.36 o 5 12 1 43.79 41.95 1.28 o 6 12 1 0.56 0.35 0.64 o 7 12 1 6.96 5.54 1.02 o -8 13 1 2.08 2.11 0.90 o -7 13 1 9.99 11.82 0.91 o -6 13 1 0.04 -0.03 0.48 o -5 13 1 22.42 21.54 0.85 o -4 13 1 22.81 25.23 1.01 o -3 13 1 70.73 67.41 3.26 o -2 13 1 6.08 5.22 0.51 o -1 13 1 75.09 77.96 1.53 o 0 13 1 3.82 5.20 0.38 o 1 13 1 0.51 -0.05 0.20 o 2 13 1 33.07 37.64 0.95 o 3 13 1 34.96 36.67 1.00 o 4 13 1 5.02 6.34 0.72 o 5 13 1 30.25 33.34 1.21 o 6 13 1 17.13 17.78 1.24 o 7 13 1 10.84 9.20 1.07 o -7 14 1 1.83 1.76 0.64 o -6 14 1 1.41 0.77 0.52 o -5 14 1 38.46 41.27 2.41 o -4 14 1 13.53 16.59 0.88 o -3 14 1 163.49 160.17 2.53 o -2 14 1 21.01 18.90 1.00 o -1 14 1 1.30 1.69 0.40 o 0 14 1 6.12 4.78 0.39 o 1 14 1 32.88 29.55 1.01 o 2 14 1 0.46 0.39 0.37 o 3 14 1 4.86 4.81 0.52 o 4 14 1 40.75 45.11 1.19 o 5 14 1 2.72 2.95 0.66 o 6 14 1 13.43 11.56 2.96 o 7 14 1 10.71 9.12 1.12 o -7 15 1 0.26 0.07 0.56 o -6 15 1 6.09 6.15 0.76 o -5 15 1 15.30 16.33 1.05 o -4 15 1 28.24 30.37 1.16 o -3 15 1 13.51 14.72 1.74 o -2 15 1 1.13 1.99 0.47 o -1 15 1 49.80 52.37 1.33 o 0 15 1 1.74 3.15 0.63 o 1 15 1 0.40 0.28 0.30 o 2 15 1 40.52 45.43 1.14 o 3 15 1 11.47 15.71 0.78 o 4 15 1 9.80 11.56 0.72 o 5 15 1 4.65 5.43 0.87 o 6 15 1 11.94 10.35 2.27 o -6 16 1 0.50 0.44 0.57 o -5 16 1 9.15 9.60 0.84 o -4 16 1 91.76 87.76 2.52 o -3 16 1 105.07 111.55 2.76 o -2 16 1 33.04 35.36 4.20 o -1 16 1 12.93 14.45 1.07 o 0 16 1 2.01 2.78 0.68 o 1 16 1 0.69 0.70 0.44 o 2 16 1 4.45 4.99 0.54 o 3 16 1 49.09 50.35 1.29 o 4 16 1 0.00 0.37 0.46 o 5 16 1 22.73 22.28 1.37 o 6 16 1 1.75 2.06 0.76 o -6 17 1 0.20 -1.10 1.10 o -5 17 1 20.73 23.29 1.51 o -4 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