#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200929.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_2200929_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Poh, Bo-Long' 'Karalai, Chatchanok' _publ_section_title ; The 1:2 adduct N,N-dimethylethylenediamine-1,4-diium bis(2,4-dinitrophenolate) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o108 _journal_page_last o110 _journal_volume 58 _journal_year 2002 _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 97.886 _cell_angle_gamma 90.000 _cell_length_a 12.3777 _cell_length_b 7.3596 _cell_length_c 22.0064 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file na6126Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'NA1548R in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.29 _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 2 0 0 17570.81 17546.22 932.27 o 4 0 0 11331.49 11925.87 509.95 o 6 0 0 12296.18 10384.08 569.53 o 8 0 0 1125.83 1324.08 162.73 o 10 0 0 563.32 578.30 87.93 o 12 0 0 289.64 255.64 84.31 o 14 0 0 22.93 5.27 60.76 o 2 1 0 957.19 622.54 152.39 o 3 1 0 3400.52 2709.10 237.02 o 4 1 0 6.38 4.67 8.65 o 5 1 0 73.15 79.11 14.46 o 6 1 0 1716.49 1775.80 94.25 o 7 1 0 671.65 835.17 57.40 o 8 1 0 4.82 1.19 17.40 o 9 1 0 219.07 244.70 36.20 o 10 1 0 1057.48 1152.32 82.52 o 11 1 0 99.98 173.76 41.95 o 12 1 0 297.94 308.24 51.61 o 13 1 0 24.69 -19.12 28.56 o 14 1 0 2.20 42.23 61.63 o 0 2 0 35248.98 36678.52 2569.54 o 1 2 0 1154.41 1059.73 54.63 o 2 2 0 28927.14 28685.57 1216.73 o 3 2 0 28.07 30.77 13.83 o 4 2 0 75.59 69.23 17.85 o 5 2 0 5225.30 5232.34 237.91 o 6 2 0 3048.61 3729.52 275.72 o 7 2 0 0.36 6.87 20.21 o 8 2 0 271.35 318.39 40.54 o 9 2 0 76.76 70.56 28.95 o 10 2 0 246.21 229.90 40.34 o 11 2 0 0.41 4.90 35.06 o 12 2 0 161.37 179.27 45.64 o 13 2 0 2.12 24.42 42.67 o 14 2 0 5.78 -3.37 39.48 o 1 3 0 2916.04 2701.46 127.95 o 2 3 0 23.24 33.63 14.94 o 3 3 0 628.21 645.74 35.72 o 4 3 0 984.74 994.40 60.71 o 5 3 0 127.07 127.74 24.04 o 6 3 0 202.42 234.38 32.85 o 7 3 0 99.62 98.26 27.12 o 8 3 0 116.16 106.62 29.61 o 9 3 0 366.38 332.98 42.41 o 10 3 0 76.53 83.71 32.17 o 11 3 0 2.36 20.39 30.58 o 12 3 0 66.65 42.97 34.40 o 13 3 0 106.09 114.91 40.96 o 0 4 0 1012.70 1049.59 101.49 o 1 4 0 274.27 267.77 29.09 o 2 4 0 1300.52 1270.82 87.77 o 3 4 0 185.61 190.41 22.43 o 4 4 0 785.78 813.57 57.20 o 5 4 0 197.41 226.41 32.12 o 6 4 0 229.43 301.49 38.97 o 7 4 0 273.04 260.82 38.79 o 8 4 0 533.57 517.80 52.40 o 9 4 0 844.16 744.47 64.71 o 10 4 0 39.46 30.88 29.65 o 11 4 0 13.43 24.58 30.03 o 12 4 0 44.26 48.42 33.20 o 1 5 0 152.03 157.57 28.67 o 2 5 0 278.42 305.50 36.97 o 3 5 0 10.81 2.47 18.92 o 4 5 0 968.00 1023.06 70.47 o 5 5 0 46.71 108.99 29.72 o 6 5 0 11.45 13.43 22.23 o 7 5 0 34.78 37.53 26.07 o 8 5 0 109.85 99.03 33.89 o 9 5 0 272.72 256.24 44.40 o 10 5 0 17.81 -11.45 26.16 o 11 5 0 106.87 70.33 50.42 o 0 6 0 80.66 75.40 36.00 o 1 6 0 13.47 45.23 26.11 o 2 6 0 9.29 8.98 23.69 o 3 6 0 106.89 106.27 33.73 o 4 6 0 73.55 81.79 33.88 o 5 6 0 132.66 135.43 36.90 o 6 6 0 425.61 325.51 43.97 o 7 6 0 138.43 119.58 36.57 o 8 6 0 4.32 20.34 38.44 o 9 6 0 20.75 30.42 44.15 o 10 6 0 106.68 117.51 56.84 o 1 7 0 64.52 42.44 36.85 o 2 7 0 7.81 25.67 26.59 o 3 7 0 2.83 47.89 35.85 o 4 7 0 3.96 -10.41 29.28 o 5 7 0 0.04 4.89 34.00 o 6 7 0 326.53 357.85 68.17 o 7 7 0 33.18 17.39 42.76 o 8 7 0 139.31 92.85 54.80 o 0 8 0 0.44 -11.66 50.46 o 1 8 0 10.96 -8.31 38.59 o 2 8 0 2.66 -13.46 36.02 o 3 8 0 7.49 13.06 38.16 o 4 8 0 121.95 149.82 76.11 o 5 8 0 91.32 111.88 74.59 o -13 0 1 157.48 237.55 84.11 o -11 0 1 224.17 184.25 68.71 o -9 0 1 1404.43 1422.04 126.86 o -7 0 1 5270.79 4616.06 271.74 o -5 0 1 6371.42 6036.75 337.84 o -3 0 1 546.37 509.41 40.10 o 3 0 1 32.92 40.47 11.55 o 5 0 1 11443.14 12898.93 553.30 o 7 0 1 1323.84 1459.15 113.80 o 9 0 1 140.86 144.68 48.93 o 11 0 1 147.02 118.75 45.60 o 13 0 1 1.00 -6.87 44.87 o -14 1 1 292.61 314.80 68.00 o -13 1 1 18.00 10.72 32.95 o -12 1 1 216.54 186.28 45.69 o -11 1 1 28.64 71.44 33.24 o -10 1 1 409.95 461.53 51.81 o -9 1 1 57.44 71.12 30.76 o -8 1 1 1569.00 1685.66 95.97 o -7 1 1 151.21 127.12 26.09 o -6 1 1 1680.67 1689.31 145.71 o -5 1 1 1271.18 1198.30 67.29 o -4 1 1 9073.53 8246.25 360.13 o -3 1 1 4249.78 3936.00 289.09 o -2 1 1 35.68 29.32 10.37 o -1 1 1 2088.38 1970.90 94.26 o 0 1 1 461.66 469.96 43.05 o 1 1 1 1123.32 1163.06 71.90 o 2 1 1 1631.92 1601.40 67.33 o 4 1 1 2412.97 1911.40 248.91 o 5 1 1 6.51 16.33 10.03 o 6 1 1 484.03 522.45 46.31 o 7 1 1 26.48 33.49 16.37 o 8 1 1 0.01 10.25 19.56 o 9 1 1 14.16 20.86 22.34 o 10 1 1 298.30 281.29 41.75 o 11 1 1 66.04 85.36 34.33 o 12 1 1 2.77 33.88 30.52 o 13 1 1 61.56 69.46 39.37 o 14 1 1 81.11 115.57 46.21 o -14 2 1 11.83 -18.41 34.71 o -13 2 1 17.27 4.31 34.75 o -12 2 1 56.37 37.25 35.22 o -11 2 1 0.32 -6.08 25.40 o -10 2 1 35.90 27.73 27.94 o -9 2 1 229.86 208.32 39.47 o -8 2 1 63.76 81.20 27.29 o -7 2 1 1998.47 2240.34 119.36 o -6 2 1 1452.87 1256.33 75.05 o -5 2 1 2235.58 2198.55 138.89 o -4 2 1 1667.27 1865.55 139.63 o -3 2 1 1959.88 1900.67 95.12 o -2 2 1 54424.06 73244.77 3087.13 o -1 2 1 3685.45 3232.07 146.14 o 2 2 1 17960.43 17419.70 632.90 o 3 2 1 1706.56 1505.86 109.68 o 5 2 1 409.68 361.98 55.16 o 6 2 1 622.97 818.82 44.10 o 7 2 1 255.14 234.24 32.49 o 8 2 1 943.06 1056.52 71.40 o 9 2 1 797.19 865.96 66.32 o 10 2 1 15.67 -9.07 22.36 o 11 2 1 407.12 367.70 51.55 o 12 2 1 84.81 62.55 37.16 o 13 2 1 49.33 52.13 37.57 o 14 2 1 5.43 24.75 39.78 o -13 3 1 15.36 35.14 37.46 o -12 3 1 133.98 99.33 37.70 o -11 3 1 0.10 1.60 27.53 o -10 3 1 359.99 317.28 45.57 o -9 3 1 2.60 -15.24 21.97 o -8 3 1 30.15 63.99 27.64 o -7 3 1 327.96 335.95 41.11 o -6 3 1 739.22 804.74 56.35 o -5 3 1 361.47 363.61 36.47 o -4 3 1 444.75 568.32 52.45 o -3 3 1 499.75 506.11 30.31 o -2 3 1 995.84 1133.41 64.40 o -1 3 1 2246.14 2604.34 130.80 o 0 3 1 26.80 26.29 15.17 o 3 3 1 1531.61 1295.42 172.25 o 4 3 1 148.26 138.05 35.14 o 6 3 1 4.24 5.98 17.23 o 7 3 1 0.69 5.95 18.23 o 8 3 1 153.99 132.75 29.90 o 9 3 1 477.03 471.72 49.07 o 10 3 1 100.05 91.25 30.97 o 11 3 1 41.29 45.20 30.86 o 12 3 1 199.68 167.11 42.61 o 13 3 1 5.70 43.00 61.04 o -13 4 1 90.79 153.42 47.08 o -12 4 1 10.87 21.75 34.56 o -11 4 1 117.73 83.62 37.26 o -10 4 1 29.21 45.07 30.11 o -9 4 1 0.21 0.63 25.85 o -8 4 1 759.11 697.97 69.17 o -7 4 1 1.66 39.20 25.01 o -6 4 1 81.10 102.24 28.43 o -5 4 1 533.83 570.79 47.36 o -4 4 1 8197.08 8596.13 384.35 o -3 4 1 3156.92 3263.83 158.65 o -2 4 1 3723.16 4044.48 190.21 o -1 4 1 242.32 256.67 29.49 o 0 4 1 345.30 391.92 62.87 o 1 4 1 2213.96 2340.39 117.14 o 6 4 1 46.91 19.07 22.95 o 7 4 1 547.11 616.16 81.65 o 8 4 1 107.08 68.46 26.49 o 9 4 1 34.33 15.76 25.29 o 10 4 1 0.06 10.12 23.22 o 11 4 1 7.25 27.80 31.23 o 12 4 1 2.39 -8.75 38.99 o -12 5 1 120.34 104.62 54.03 o -11 5 1 43.91 72.06 34.13 o -10 5 1 33.12 -2.77 30.91 o -9 5 1 15.78 15.69 27.20 o -8 5 1 391.19 315.85 72.41 o -7 5 1 4.75 16.58 24.61 o -6 5 1 3.40 9.60 22.94 o -5 5 1 26.85 51.76 25.92 o -4 5 1 170.34 192.45 31.81 o -3 5 1 382.53 381.70 38.17 o -2 5 1 136.37 151.85 30.38 o -1 5 1 30.05 34.41 28.72 o 0 5 1 287.79 284.94 34.85 o 1 5 1 0.23 17.60 18.81 o 2 5 1 199.16 198.60 31.35 o 3 5 1 33.46 3.11 19.94 o 4 5 1 34.55 37.58 24.06 o 5 5 1 69.89 69.47 27.20 o 7 5 1 1.13 19.62 23.55 o 8 5 1 0.17 14.05 39.24 o 9 5 1 3.15 -12.62 30.75 o 10 5 1 348.37 330.20 64.49 o 11 5 1 3.89 6.29 37.28 o -10 6 1 1.39 14.20 47.25 o -9 6 1 109.85 104.00 43.47 o -8 6 1 0.08 34.90 33.29 o -7 6 1 0.75 -1.85 26.32 o -6 6 1 61.02 79.23 33.04 o -5 6 1 589.32 559.44 57.28 o -4 6 1 343.46 317.93 44.40 o -3 6 1 24.40 32.54 23.00 o -2 6 1 371.81 383.44 47.81 o -1 6 1 23.94 31.07 25.18 o 0 6 1 55.34 52.99 25.68 o 1 6 1 305.18 407.17 48.32 o 2 6 1 82.45 73.78 28.89 o 3 6 1 170.75 126.86 34.00 o 4 6 1 96.80 76.17 24.22 o 5 6 1 32.19 25.86 26.29 o 6 6 1 19.21 45.74 30.29 o 7 6 1 221.77 203.27 53.41 o 8 6 1 80.52 41.08 37.93 o 9 6 1 57.04 28.49 38.53 o 10 6 1 53.29 63.41 47.24 o -8 7 1 7.87 55.75 49.21 o -7 7 1 167.17 234.04 68.27 o -6 7 1 8.37 53.55 36.19 o -5 7 1 69.04 103.02 38.77 o -4 7 1 0.25 18.52 31.85 o -3 7 1 9.16 35.26 32.08 o -2 7 1 120.91 137.86 44.58 o -1 7 1 19.04 11.54 51.14 o 0 7 1 14.00 4.13 33.00 o 1 7 1 293.96 312.61 52.10 o 2 7 1 48.17 75.75 34.76 o 3 7 1 5.41 31.81 31.21 o 4 7 1 26.59 49.27 34.21 o 5 7 1 23.64 34.49 57.06 o 6 7 1 0.25 -18.76 50.46 o 7 7 1 11.84 -28.18 81.83 o 8 7 1 35.16 -10.77 38.73 o -5 8 1 25.38 -31.14 50.78 o -4 8 1 0.48 53.57 59.40 o -3 8 1 17.50 17.93 41.78 o -2 8 1 12.53 4.13 35.67 o -1 8 1 86.91 75.81 47.68 o 0 8 1 16.04 52.14 57.17 o 1 8 1 7.10 19.40 38.96 o 2 8 1 1.98 -14.53 47.34 o 3 8 1 6.47 14.37 41.83 o 4 8 1 18.87 26.59 56.29 o 5 8 1 51.29 -16.05 56.51 o -14 0 2 380.86 380.92 103.10 o -12 0 2 6.79 61.00 64.51 o -10 0 2 228.84 223.58 70.32 o -8 0 2 41.45 68.51 46.95 o -6 0 2 112.23 192.66 54.41 o -4 0 2 87.66 64.96 20.30 o -2 0 2 16475.47 13854.90 978.23 o 4 0 2 405.70 361.08 27.29 o 6 0 2 23.64 36.36 16.56 o 8 0 2 43.80 45.87 22.12 o 10 0 2 31.73 61.58 36.56 o 12 0 2 11.45 -5.36 33.63 o 14 0 2 87.93 157.32 84.41 o -14 1 2 121.47 149.62 59.78 o -13 1 2 1.88 -15.51 38.96 o -12 1 2 249.78 223.11 44.54 o -11 1 2 68.82 89.84 34.53 o -10 1 2 62.08 77.23 33.83 o -9 1 2 384.20 404.63 47.87 o -8 1 2 202.09 241.07 35.45 o -7 1 2 140.49 167.92 28.12 o -6 1 2 773.27 792.66 53.94 o -5 1 2 132.56 136.80 20.84 o -4 1 2 124.14 128.15 20.03 o -3 1 2 230.00 235.72 23.05 o -2 1 2 212.49 273.91 22.15 o -1 1 2 5195.00 4899.58 212.85 o 0 1 2 10.78 3.01 4.98 o 1 1 2 3260.71 3155.70 132.94 o 2 1 2 368.64 323.41 17.01 o 3 1 2 863.25 828.58 32.10 o 4 1 2 815.90 857.74 54.46 o 6 1 2 646.40 634.62 37.73 o 8 1 2 228.91 278.82 29.78 o 9 1 2 659.77 682.46 56.37 o 10 1 2 156.86 176.69 37.81 o 11 1 2 22.81 13.15 27.70 o 12 1 2 142.70 138.16 41.75 o 13 1 2 3.79 33.28 49.80 o 14 1 2 61.98 76.86 43.86 o -14 2 2 151.25 145.83 49.65 o -13 2 2 36.05 87.36 42.92 o -12 2 2 3.05 12.65 32.40 o -11 2 2 852.97 903.49 78.21 o -10 2 2 11.12 25.45 29.71 o -9 2 2 45.05 43.61 29.19 o -8 2 2 1385.24 1561.61 93.90 o -7 2 2 408.55 382.84 40.14 o -6 2 2 769.63 839.64 59.10 o -5 2 2 16.54 8.30 16.94 o -4 2 2 0.47 9.49 17.57 o -3 2 2 96.08 97.75 19.38 o -2 2 2 42106.86 53219.81 2247.05 o 0 2 2 15618.48 15940.07 785.25 o 1 2 2 2381.32 2318.01 89.16 o 2 2 2 1195.24 1170.96 46.21 o 3 2 2 20.65 25.02 8.95 o 4 2 2 1458.31 1443.18 56.97 o 5 2 2 141.41 174.06 17.66 o 6 2 2 175.99 197.60 21.03 o 8 2 2 227.19 232.63 38.16 o 9 2 2 4.62 35.61 32.81 o 10 2 2 0.42 25.60 25.90 o 11 2 2 32.13 54.67 32.39 o 12 2 2 2.99 -2.45 25.50 o 13 2 2 5.37 -6.01 35.05 o -13 3 2 31.70 9.79 35.95 o -12 3 2 12.13 18.65 42.18 o -11 3 2 261.69 259.99 46.12 o -10 3 2 105.61 93.47 36.69 o -9 3 2 96.97 112.73 34.89 o -8 3 2 83.39 91.94 30.31 o -7 3 2 152.35 127.70 29.69 o -6 3 2 402.19 395.63 39.77 o -5 3 2 696.15 680.18 49.99 o -4 3 2 241.05 228.53 28.20 o -3 3 2 720.78 697.70 47.19 o -2 3 2 763.87 784.51 49.28 o -1 3 2 114.00 94.04 17.00 o 1 3 2 363.90 308.97 30.11 o 2 3 2 1046.53 1069.83 50.50 o 3 3 2 319.04 343.29 25.26 o 4 3 2 224.64 226.95 20.73 o 5 3 2 700.38 748.42 40.67 o 6 3 2 1303.74 1496.71 85.70 o 7 3 2 140.73 141.65 27.05 o 9 3 2 109.03 65.24 39.61 o 10 3 2 3.44 29.91 29.31 o 11 3 2 138.25 98.21 36.82 o 12 3 2 3.70 26.03 41.37 o 13 3 2 2.18 40.12 49.39 o -13 4 2 23.46 54.54 52.62 o -12 4 2 63.06 109.90 43.44 o -11 4 2 14.22 18.39 30.21 o -10 4 2 1014.50 801.71 75.55 o -9 4 2 31.80 36.58 27.35 o -8 4 2 66.54 60.10 31.49 o -7 4 2 6.79 -1.74 20.40 o -6 4 2 169.20 160.97 32.55 o -5 4 2 495.50 460.55 43.33 o -4 4 2 8922.09 9300.95 414.85 o -3 4 2 352.01 340.72 35.82 o -2 4 2 2015.09 2325.91 169.83 o -1 4 2 632.36 659.05 47.00 o 0 4 2 478.67 362.14 93.36 o 1 4 2 60.61 55.35 21.63 o 2 4 2 530.85 581.66 37.12 o 3 4 2 568.79 579.52 39.51 o 4 4 2 1538.85 1695.78 93.61 o 5 4 2 62.67 79.12 25.12 o 6 4 2 884.84 868.69 68.45 o 7 4 2 3.20 14.00 20.24 o 8 4 2 33.40 7.82 23.91 o 9 4 2 329.95 246.45 39.50 o 10 4 2 142.39 147.42 50.84 o 11 4 2 23.71 16.27 37.52 o 12 4 2 66.41 25.72 41.21 o -12 5 2 60.05 7.59 34.91 o -11 5 2 0.04 30.63 30.80 o -10 5 2 9.59 22.16 29.73 o -9 5 2 41.50 48.08 31.47 o -8 5 2 44.05 65.91 31.80 o -7 5 2 548.55 524.13 54.23 o -6 5 2 2.20 13.32 23.78 o -5 5 2 186.04 177.91 35.95 o -4 5 2 21.77 7.28 21.88 o -3 5 2 329.33 301.46 31.24 o -2 5 2 0.31 23.86 22.77 o -1 5 2 187.22 168.86 29.89 o 0 5 2 16.44 43.14 21.78 o 1 5 2 59.79 23.69 25.71 o 2 5 2 47.90 42.08 19.45 o 3 5 2 786.69 783.38 58.45 o 4 5 2 30.74 45.93 23.48 o 5 5 2 18.72 1.89 22.56 o 6 5 2 1.73 17.64 26.62 o 7 5 2 81.75 61.18 26.77 o 8 5 2 79.11 121.64 49.41 o 9 5 2 18.89 30.96 38.21 o 10 5 2 4.19 24.99 77.60 o 11 5 2 3.27 67.56 46.94 o -10 6 2 336.51 266.84 48.97 o -9 6 2 105.71 119.59 38.07 o -8 6 2 7.19 1.42 25.72 o -7 6 2 506.86 474.37 84.35 o -6 6 2 1183.59 1111.58 81.84 o -5 6 2 1376.26 1262.61 88.26 o -4 6 2 2202.76 2172.65 126.96 o -3 6 2 153.63 154.14 36.50 o -2 6 2 236.00 264.76 40.78 o -1 6 2 95.89 77.28 30.26 o 0 6 2 263.15 311.90 48.32 o 1 6 2 381.16 374.08 43.70 o 2 6 2 263.34 149.40 118.90 o 3 6 2 60.49 38.34 26.42 o 4 6 2 130.55 121.22 32.10 o 5 6 2 2.15 19.12 27.09 o 6 6 2 111.00 130.14 70.24 o 7 6 2 313.08 275.34 71.92 o 8 6 2 7.88 -0.11 36.30 o 9 6 2 0.67 13.01 51.33 o 10 6 2 1.77 3.07 38.93 o -8 7 2 97.47 103.05 41.90 o -7 7 2 119.44 87.84 34.91 o -6 7 2 87.32 58.96 37.01 o -5 7 2 45.18 40.92 36.29 o -4 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