#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:06:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181141 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222010.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_2222010_Fobs loop_ _publ_author_name 'Wei, Xia' 'Shi, Daxin' 'Fan, Yanqiu' 'Zhang, Ling' 'Li, Jiarong' _publ_section_title ; 2-[(E)-(Dimethylamino)methyleneamino]benzonitrile ; _journal_coeditor_code GK2203 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1306 _journal_volume 65 _journal_year 2009 _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 109.673 _cell_angle_gamma 90.000 _cell_length_a 7.7468 _cell_length_b 11.2115 _cell_length_c 11.0422 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file gk2203Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r90314f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.78 _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 4 0 0 235.17 259.76 3.40 o 6 0 0 1.25 1.01 1.04 o 8 0 0 220.54 201.18 9.36 o 1 1 0 128.22 133.49 1.11 o 3 1 0 51.83 57.62 0.80 o 4 1 0 1592.95 1531.64 25.17 o 5 1 0 175.94 186.81 2.91 o 6 1 0 390.25 382.62 8.23 o 7 1 0 1.46 0.71 0.69 o 8 1 0 137.67 134.15 5.32 o 1 2 0 1206.65 1035.70 8.09 o 3 2 0 64.54 60.16 0.86 o 4 2 0 428.60 419.56 7.01 o 5 2 0 38.76 39.23 1.08 o 6 2 0 332.17 329.57 5.49 o 7 2 0 56.75 57.94 1.78 o 8 2 0 110.34 109.13 4.69 o 1 3 0 468.64 396.85 3.53 o 2 3 0 377.72 348.90 2.56 o 3 3 0 234.92 249.67 2.09 o 5 3 0 0.23 0.39 0.29 o 6 3 0 749.80 706.43 15.47 o 7 3 0 112.64 110.29 3.39 o 8 3 0 2.07 2.87 1.37 o 0 4 0 762.13 705.23 8.71 o 1 4 0 330.33 310.95 2.26 o 3 4 0 41.77 49.78 1.03 o 4 4 0 195.09 208.75 2.75 o 5 4 0 12.87 12.94 0.71 o 6 4 0 269.05 256.30 5.00 o 7 4 0 33.39 28.49 1.90 o 8 4 0 132.39 125.44 3.81 o 1 5 0 133.48 164.19 1.53 o 2 5 0 94.06 115.71 2.06 o 3 5 0 404.95 386.60 4.15 o 4 5 0 611.12 623.48 9.12 o 5 5 0 24.57 25.68 0.88 o 6 5 0 491.34 469.68 7.52 o 7 5 0 43.69 36.39 2.84 o 8 5 0 3.17 3.73 2.56 o 0 6 0 1232.92 1264.03 21.38 o 1 6 0 39.66 45.34 0.70 o 2 6 0 288.69 307.02 4.64 o 3 6 0 113.05 118.16 1.75 o 4 6 0 9.14 7.66 0.56 o 5 6 0 3.19 3.55 1.40 o 6 6 0 188.76 194.49 7.97 o 7 6 0 1.32 0.66 1.31 o 1 7 0 72.01 82.11 1.10 o 2 7 0 544.08 565.48 10.46 o 3 7 0 216.65 213.53 3.58 o 4 7 0 0.01 0.20 0.24 o 5 7 0 29.22 32.59 1.40 o 6 7 0 4.41 2.94 1.58 o 7 7 0 9.61 13.08 3.07 o 0 8 0 800.10 840.45 13.32 o 1 8 0 2.63 5.90 0.66 o 2 8 0 1.18 0.40 0.45 o 3 8 0 1.04 1.22 0.84 o 4 8 0 443.63 430.59 17.00 o 5 8 0 6.44 5.61 0.96 o 6 8 0 6.89 4.60 2.67 o 1 9 0 122.70 117.89 1.77 o 2 9 0 185.49 185.93 2.98 o 3 9 0 6.98 5.51 1.13 o 4 9 0 105.47 99.66 2.52 o 5 9 0 1.79 1.48 1.26 o 6 9 0 23.80 22.90 2.17 o 0 10 0 132.01 127.80 3.43 o 1 10 0 3.07 2.89 0.86 o 2 10 0 5.22 3.12 0.87 o 3 10 0 0.63 0.55 0.77 o 4 10 0 0.56 0.00 0.47 o 5 10 0 12.18 11.61 2.16 o 1 11 0 127.08 125.77 2.56 o 2 11 0 9.17 11.34 1.34 o 3 11 0 34.70 35.84 1.79 o 4 11 0 0.00 0.57 1.30 o 0 12 0 0.85 1.00 1.11 o 1 12 0 25.62 23.33 1.38 o 2 12 0 0.22 0.43 0.64 o 3 12 0 5.94 3.40 1.85 o 1 13 0 12.51 10.21 1.35 o -7 0 1 269.90 267.68 6.37 o -5 0 1 99.67 119.61 2.58 o -3 0 1 445.24 410.25 6.52 o 1 0 1 722.62 612.44 6.01 o 3 0 1 720.97 686.45 11.82 o 5 0 1 2.64 0.67 0.93 o 7 0 1 3.20 3.76 1.89 o -8 1 1 32.09 32.58 1.82 o -7 1 1 59.77 63.22 1.74 o -6 1 1 6.08 7.90 0.56 o -5 1 1 109.97 123.46 2.48 o -4 1 1 664.93 612.57 6.53 o -3 1 1 376.22 357.19 2.26 o -2 1 1 836.52 740.87 12.48 o 0 1 1 9.74 6.67 0.20 o 1 1 1 627.76 584.96 6.35 o 3 1 1 588.27 541.63 6.43 o 4 1 1 58.51 50.77 1.07 o 5 1 1 320.58 310.30 6.27 o 6 1 1 4.72 6.72 1.05 o 7 1 1 98.04 97.34 2.58 o 8 1 1 5.07 4.82 2.38 o -8 2 1 8.11 8.40 1.47 o -7 2 1 23.78 21.95 1.00 o -6 2 1 388.24 398.60 5.58 o -5 2 1 271.63 277.23 2.89 o -4 2 1 268.70 276.02 7.45 o -3 2 1 2086.34 2038.23 31.38 o -1 2 1 574.61 461.80 4.37 o 0 2 1 290.18 244.84 4.06 o 2 2 1 8.47 11.49 0.34 o 3 2 1 443.25 448.53 5.86 o 4 2 1 263.76 249.93 2.50 o 5 2 1 0.02 0.82 0.33 o 6 2 1 6.62 5.27 1.77 o 7 2 1 78.35 73.84 2.08 o 8 2 1 9.14 5.76 3.07 o -8 3 1 0.23 0.18 0.84 o -7 3 1 2.66 10.76 4.64 o -6 3 1 108.98 103.50 1.80 o -5 3 1 109.09 124.89 2.07 o -4 3 1 1567.13 1456.82 14.32 o -2 3 1 512.49 493.80 7.16 o -1 3 1 347.33 321.59 2.11 o 0 3 1 339.50 342.01 5.35 o 1 3 1 1.41 1.12 0.30 o 2 3 1 200.33 181.26 2.38 o 3 3 1 46.04 56.89 1.07 o 4 3 1 439.85 395.96 3.93 o 5 3 1 128.42 140.07 2.40 o 6 3 1 4.24 6.19 1.15 o 7 3 1 2.71 1.97 0.85 o 8 3 1 36.32 37.42 2.27 o -8 4 1 79.65 68.16 3.23 o -7 4 1 54.62 59.28 2.90 o -6 4 1 0.48 1.39 3.29 o -5 4 1 902.25 835.63 10.57 o -4 4 1 92.60 86.93 1.42 o -3 4 1 87.42 108.44 1.63 o -2 4 1 7.61 8.37 0.27 o -1 4 1 120.40 132.29 1.16 o 0 4 1 1042.26 971.15 7.55 o 1 4 1 49.11 50.43 0.69 o 2 4 1 168.42 188.28 2.79 o 3 4 1 501.16 487.25 6.09 o 4 4 1 59.98 66.94 1.59 o 5 4 1 59.30 69.34 1.41 o 6 4 1 347.75 340.19 8.66 o 7 4 1 246.70 245.80 9.74 o 8 4 1 42.60 40.55 2.62 o -8 5 1 293.94 269.27 7.06 o -7 5 1 105.87 89.67 4.05 o -6 5 1 823.22 755.37 42.02 o -5 5 1 10.85 9.17 0.47 o -4 5 1 0.02 0.17 0.32 o -3 5 1 224.36 243.23 3.88 o -2 5 1 329.15 329.45 3.40 o -1 5 1 525.53 541.74 3.30 o 0 5 1 874.49 804.51 5.86 o 1 5 1 178.08 165.36 3.41 o 2 5 1 453.13 462.79 5.65 o 3 5 1 136.77 153.47 2.18 o 4 5 1 40.50 40.53 1.10 o 5 5 1 34.34 37.93 1.58 o 6 5 1 42.18 41.38 1.73 o 7 5 1 0.03 0.15 0.82 o -7 6 1 0.00 -0.67 1.03 o -6 6 1 135.86 140.25 4.17 o -5 6 1 0.59 0.98 0.41 o -4 6 1 7.93 8.43 0.46 o -3 6 1 125.33 116.70 1.66 o -2 6 1 39.44 44.42 0.91 o -1 6 1 119.30 112.23 1.38 o 0 6 1 639.79 653.93 4.72 o 1 6 1 291.62 286.48 5.93 o 2 6 1 192.94 197.93 9.52 o 3 6 1 27.79 22.79 1.10 o 4 6 1 0.39 0.33 0.67 o 5 6 1 127.49 136.82 3.92 o 6 6 1 36.37 34.78 2.68 o 7 6 1 53.25 46.13 2.73 o -7 7 1 9.05 6.34 4.45 o -6 7 1 17.06 15.27 2.63 o -5 7 1 8.40 9.06 1.01 o -4 7 1 10.55 12.22 0.67 o -3 7 1 20.67 22.74 0.77 o -2 7 1 248.03 230.16 2.42 o -1 7 1 195.58 206.21 3.67 o 0 7 1 2.04 3.84 0.52 o 1 7 1 43.96 50.35 0.99 o 2 7 1 8.45 6.70 0.91 o 3 7 1 12.59 13.51 1.92 o 4 7 1 27.28 25.43 1.31 o 5 7 1 1.66 2.33 1.37 o 6 7 1 16.16 15.67 2.18 o 7 7 1 7.40 4.87 3.21 o -7 8 1 9.14 7.47 4.30 o -6 8 1 2.03 3.13 1.95 o -5 8 1 0.03 0.29 1.31 o -4 8 1 47.00 40.73 1.76 o -3 8 1 0.14 0.48 0.37 o -2 8 1 218.41 218.99 2.63 o -1 8 1 0.04 0.27 0.30 o 0 8 1 0.07 0.39 0.39 o 1 8 1 62.57 51.30 1.21 o 2 8 1 3.00 4.90 0.91 o 3 8 1 4.47 5.14 2.04 o 4 8 1 0.05 0.27 0.71 o 5 8 1 40.60 38.49 1.58 o 6 8 1 16.98 15.03 2.51 o -6 9 1 89.58 88.43 3.83 o -5 9 1 29.24 24.82 2.08 o -4 9 1 11.77 15.31 1.09 o -3 9 1 77.38 67.17 1.45 o -2 9 1 191.88 170.58 3.97 o -1 9 1 37.21 29.70 0.78 o 0 9 1 6.19 6.14 0.61 o 1 9 1 12.23 10.62 1.12 o 2 9 1 200.47 204.92 3.75 o 3 9 1 40.71 42.21 1.66 o 4 9 1 13.57 8.80 1.12 o 5 9 1 10.81 10.19 1.98 o 6 9 1 1.16 1.12 2.01 o -5 10 1 21.04 16.71 2.24 o -4 10 1 51.13 44.65 2.58 o -3 10 1 4.62 6.36 2.63 o -2 10 1 0.33 0.37 0.65 o -1 10 1 2.15 2.05 0.65 o 0 10 1 171.00 171.40 2.99 o 1 10 1 28.64 29.58 1.14 o 2 10 1 136.42 127.24 2.10 o 3 10 1 4.80 4.88 2.00 o 4 10 1 12.11 11.98 1.31 o 5 10 1 4.22 5.18 2.78 o -5 11 1 0.11 0.49 1.21 o -4 11 1 28.46 31.43 10.96 o -3 11 1 55.38 50.09 2.05 o -2 11 1 48.95 39.64 1.83 o -1 11 1 125.75 115.98 2.60 o 0 11 1 217.63 219.67 3.99 o 1 11 1 0.22 0.45 0.75 o 2 11 1 0.01 0.45 0.52 o 3 11 1 4.35 4.69 1.98 o 4 11 1 129.91 125.76 4.48 o -3 12 1 141.58 130.35 2.85 o -2 12 1 18.19 19.12 1.16 o -1 12 1 2.99 3.03 0.99 o 0 12 1 191.61 184.12 4.55 o 1 12 1 138.83 146.94 3.65 o 2 12 1 94.84 93.81 3.83 o 3 12 1 14.30 14.34 1.75 o -2 13 1 67.32 60.14 3.35 o -1 13 1 9.87 5.85 2.40 o 0 13 1 2.21 3.25 1.43 o 1 13 1 68.36 65.63 2.01 o -8 0 2 121.29 114.67 5.56 o -6 0 2 0.68 0.45 0.57 o -4 0 2 116.66 98.52 1.59 o -2 0 2 1162.19 975.05 7.98 o 0 0 2 360.88 321.76 6.52 o 2 0 2 620.73 603.63 10.23 o 4 0 2 182.41 172.61 6.93 o 6 0 2 54.60 50.07 1.90 o 8 0 2 21.01 19.77 1.89 o -9 1 2 0.00 0.39 1.26 o -8 1 2 10.63 8.96 1.10 o -7 1 2 11.05 12.29 0.97 o -6 1 2 6.63 6.20 0.62 o -5 1 2 93.36 93.68 1.31 o -4 1 2 201.45 199.35 2.81 o -3 1 2 556.98 537.59 3.26 o -2 1 2 206.68 203.05 1.41 o -1 1 2 505.60 460.08 3.85 o 2 1 2 573.64 535.99 6.49 o 3 1 2 0.00 0.11 0.40 o 4 1 2 386.02 371.19 7.60 o 5 1 2 19.40 18.07 1.08 o 6 1 2 201.27 206.00 3.77 o 7 1 2 21.99 23.85 1.25 o 8 1 2 71.27 67.59 2.73 o -8 2 2 5.45 5.38 3.02 o -7 2 2 34.78 33.26 1.17 o -6 2 2 1.95 2.82 0.38 o -5 2 2 0.40 1.14 0.43 o -4 2 2 408.06 396.47 3.18 o -3 2 2 64.53 78.39 0.87 o -2 2 2 1023.41 916.34 8.03 o -1 2 2 4.15 1.59 0.14 o 0 2 2 266.86 222.68 2.73 o 1 2 2 430.47 371.88 5.52 o 2 2 2 0.61 1.48 0.37 o 3 2 2 21.27 15.37 0.72 o 4 2 2 16.77 18.60 0.94 o 5 2 2 68.12 78.42 1.98 o 6 2 2 3.76 3.46 1.22 o 7 2 2 57.12 55.03 1.99 o 8 2 2 146.61 142.14 3.66 o -8 3 2 26.54 26.55 1.66 o -7 3 2 6.60 4.68 1.46 o -6 3 2 220.70 214.17 2.48 o -5 3 2 92.24 92.64 2.48 o -4 3 2 138.48 156.13 5.74 o -3 3 2 4.12 4.91 0.29 o -2 3 2 0.07 0.28 0.09 o -1 3 2 420.45 389.62 4.11 o 0 3 2 1360.74 1190.41 10.47 o 1 3 2 478.25 474.49 6.58 o 2 3 2 211.17 209.96 5.63 o 3 3 2 2.38 2.46 0.77 o 4 3 2 231.01 245.65 5.71 o 5 3 2 187.54 195.45 3.23 o 6 3 2 273.36 289.04 3.95 o 7 3 2 15.81 16.78 1.24 o -8 4 2 175.83 171.07 8.05 o -7 4 2 98.66 90.94 3.63 o -6 4 2 583.44 580.54 29.66 o -5 4 2 168.84 180.18 4.50 o -4 4 2 830.21 767.86 14.70 o -3 4 2 78.59 73.19 0.89 o -2 4 2 234.78 224.66 2.01 o -1 4 2 85.15 89.58 1.18 o 0 4 2 383.25 364.33 6.17 o 1 4 2 299.37 290.93 1.86 o 2 4 2 707.85 659.50 7.57 o 3 4 2 20.06 24.06 1.03 o 4 4 2 14.58 15.06 1.22 o 5 4 2 123.00 127.86 2.93 o 6 4 2 21.78 21.99 1.23 o 7 4 2 1.83 1.85 1.56 o -8 5 2 398.65 400.38 8.11 o -7 5 2 56.85 49.66 2.51 o -6 5 2 246.78 258.65 7.43 o -5 5 2 21.80 23.78 1.66 o -4 5 2 19.88 22.72 1.25 o -3 5 2 0.41 0.48 0.22 o -2 5 2 6.15 3.37 0.23 o -1 5 2 120.07 105.17 1.52 o 0 5 2 26.63 31.82 0.53 o 1 5 2 217.36 216.32 4.04 o 2 5 2 3.97 10.56 1.17 o 3 5 2 13.87 12.18 1.22 o 4 5 2 84.07 83.24 3.77 o 5 5 2 348.50 342.41 15.08 o 6 5 2 148.48 150.76 4.00 o 7 5 2 49.76 43.97 3.21 o -8 6 2 0.68 1.18 1.12 o -7 6 2 197.56 186.56 12.43 o -6 6 2 16.51 17.66 2.05 o -5 6 2 28.05 24.21 1.65 o -4 6 2 4.87 4.84 0.33 o -3 6 2 47.36 45.39 1.09 o -2 6 2 767.04 725.13 7.44 o -1 6 2 36.83 32.72 0.82 o 0 6 2 73.41 80.56 1.14 o 1 6 2 39.77 40.14 0.96 o 2 6 2 6.69 5.26 0.90 o 3 6 2 189.65 187.68 3.46 o 4 6 2 492.31 474.18 6.59 o 5 6 2 19.21 18.02 1.77 o 6 6 2 12.42 10.54 2.75 o 7 6 2 38.62 35.94 2.77 o -7 7 2 2.64 1.94 3.80 o -6 7 2 237.17 247.08 7.30 o -5 7 2 64.30 54.85 2.85 o -4 7 2 497.94 472.75 6.42 o -3 7 2 8.40 8.01 0.51 o -2 7 2 14.63 15.35 0.70 o -1 7 2 0.07 0.31 0.36 o 0 7 2 167.33 180.73 4.69 o 1 7 2 15.79 20.14 0.79 o 2 7 2 24.70 21.39 1.42 o 3 7 2 5.85 6.50 1.20 o 4 7 2 3.03 2.81 1.13 o 5 7 2 30.29 29.81 2.18 o 6 7 2 2.35 1.98 1.73 o -7 8 2 40.83 34.03 2.46 o -6 8 2 33.01 30.68 2.46 o -5 8 2 37.41 36.93 2.74 o -4 8 2 142.28 143.52 3.02 o -3 8 2 57.45 63.32 0.89 o -2 8 2 147.73 154.72 2.65 o -1 8 2 37.18 35.89 1.17 o 0 8 2 199.27 204.68 4.49 o 1 8 2 250.15 237.91 3.24 o 2 8 2 106.80 116.23 3.39 o 3 8 2 102.31 97.76 2.47 o 4 8 2 44.07 39.56 1.82 o 5 8 2 14.96 15.55 2.07 o 6 8 2 11.24 10.19 5.21 o -6 9 2 124.55 109.78 5.65 o -5 9 2 1.60 0.89 1.44 o -4 9 2 310.99 276.25 3.42 o -3 9 2 87.27 89.07 2.10 o -2 9 2 83.84 85.22 1.89 o -1 9 2 2.87 3.74 0.84 o 0 9 2 10.36 11.75 0.99 o 1 9 2 0.01 0.33 0.42 o 2 9 2 16.08 17.21 1.36 o 3 9 2 52.11 47.20 2.50 o 4 9 2 2.46 1.28 1.01 o 5 9 2 32.48 25.15 2.31 o -6 10 2 0.01 0.57 1.40 o -5 10 2 143.23 140.25 12.59 o -4 10 2 74.79 69.68 5.71 o -3 10 2 6.11 3.98 1.65 o -2 10 2 413.87 405.12 5.81 o -1 10 2 56.04 58.50 1.59 o 0 10 2 69.09 73.68 1.69 o 1 10 2 97.78 94.61 2.42 o 2 10 2 54.58 49.76 1.52 o 3 10 2 9.15 10.58 1.31 o 4 10 2 11.36 6.51 3.28 o 5 10 2 14.14 19.78 2.75 o -5 11 2 0.41 0.37 1.01 o -4 11 2 11.70 8.00 5.63 o -3 11 2 52.36 56.26 1.94 o -2 11 2 19.33 17.35 1.07 o -1 11 2 37.02 32.73 1.13 o 0 11 2 20.06 16.94 0.84 o 1 11 2 151.69 154.46 3.72 o 2 11 2 8.73 8.56 0.91 o 3 11 2 132.12 118.25 4.59 o 4 11 2 0.73 0.70 1.87 o -4 12 2 12.18 17.63 3.84 o -3 12 2 52.12 53.48 2.01 o -2 12 2 6.80 7.43 1.42 o -1 12 2 1.07 0.90 0.45 o 0 12 2 22.63 22.69 1.26 o 1 12 2 0.04 0.39 0.48 o 2 12 2 24.66 29.79 2.00 o 3 12 2 46.39 53.39 2.06 o -1 13 2 57.49 63.92 2.05 o 0 13 2 40.70 41.36 1.65 o -9 0 3 105.36 91.86 4.99 o -7 0 3 67.39 64.61 2.75 o -5 0 3 12.32 7.52 0.47 o -3 0 3 317.90 313.04 3.82 o -1 0 3 279.66 259.39 3.81 o 3 0 3 392.07 388.19 5.54 o 5 0 3 488.15 477.73 7.78 o 7 0 3 5.57 4.25 2.08 o -9 1 3 0.06 0.46 0.78 o -8 1 3 49.86 48.07 1.87 o -7 1 3 20.53 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