#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181274 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/52/2235208.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_2235208_Fobs loop_ _publ_author_name 'Leesakul, Nararak' 'Runrueng, Wassana' 'Saithong, Saowanit' 'Pakawatchai, Chaveng' _publ_section_title ; 2-{2-[4-(Dimethylamino)phenyl]diazen-1-ium-1-yl}pyridinium tetrachloridozincate ; _journal_coeditor_code QM2069 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m837 _journal_volume 68 _journal_year 2012 _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 99.883 _cell_angle_gamma 90.000 _cell_length_a 7.4556 _cell_length_b 21.4126 _cell_length_c 11.1924 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file qm2069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zndm-p21-n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.23 _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 0 117.97 101.38 9.27 o 4 0 0 3043.12 3184.65 66.87 o 6 0 0 199.36 203.82 17.12 o 8 0 0 655.31 612.45 41.26 o 1 1 0 406.16 442.78 9.51 o 2 1 0 344.02 246.21 9.07 o 3 1 0 2418.77 2370.39 43.46 o 4 1 0 3822.11 4024.45 63.47 o 5 1 0 1132.21 1121.82 23.28 o 6 1 0 69.32 81.28 8.66 o 7 1 0 78.38 70.34 10.39 o 8 1 0 211.86 215.80 16.67 o 0 2 0 5542.36 5577.71 85.04 o 1 2 0 12658.85 14412.19 194.79 o 2 2 0 6944.39 7488.25 95.46 o 3 2 0 1236.00 1122.30 24.50 o 4 2 0 2527.18 2488.22 42.97 o 5 2 0 298.61 315.64 14.35 o 6 2 0 5.24 8.96 9.08 o 7 2 0 459.69 425.77 27.75 o 8 2 0 25.47 41.99 12.49 o 1 3 0 18.17 27.34 2.67 o 2 3 0 3790.82 3917.76 60.53 o 3 3 0 6100.16 6190.90 82.45 o 4 3 0 10756.87 10784.27 140.40 o 5 3 0 1159.40 1100.01 21.72 o 6 3 0 66.02 70.95 8.19 o 7 3 0 33.25 21.63 9.59 o 8 3 0 139.37 162.38 17.90 o 0 4 0 40204.12 43616.09 651.76 o 1 4 0 5.32 1.86 1.99 o 2 4 0 15.96 11.66 3.08 o 3 4 0 6290.15 6670.82 81.63 o 4 4 0 536.90 496.75 14.78 o 5 4 0 98.63 100.68 7.95 o 6 4 0 2344.57 2215.81 42.82 o 7 4 0 245.32 245.66 18.29 o 8 4 0 729.68 741.30 34.24 o 1 5 0 2979.90 3361.39 41.48 o 2 5 0 114.18 112.56 5.66 o 3 5 0 6.85 12.31 3.99 o 4 5 0 4007.23 3780.40 55.86 o 5 5 0 3349.03 3252.45 47.18 o 6 5 0 42.13 47.10 7.46 o 7 5 0 72.70 72.80 11.97 o 8 5 0 68.86 34.87 14.04 o 0 6 0 469.23 462.78 11.83 o 1 6 0 684.14 583.37 10.45 o 2 6 0 267.62 236.15 8.06 o 3 6 0 373.45 395.92 11.38 o 4 6 0 924.48 963.78 19.86 o 5 6 0 1589.11 1587.55 30.58 o 6 6 0 0.40 9.21 6.83 o 7 6 0 1121.43 1154.33 36.90 o 8 6 0 20.71 34.69 15.34 o 1 7 0 5694.51 6015.62 72.39 o 2 7 0 1683.81 1696.78 27.06 o 3 7 0 4116.03 3986.61 56.55 o 4 7 0 723.92 699.63 15.19 o 5 7 0 2067.85 1998.69 38.02 o 6 7 0 494.45 532.16 25.40 o 7 7 0 244.01 255.37 20.04 o 8 7 0 0.36 15.96 14.61 o 0 8 0 6151.45 6736.85 107.08 o 1 8 0 588.40 652.08 12.16 o 2 8 0 27.66 27.90 6.02 o 3 8 0 144.29 153.21 8.09 o 4 8 0 52.58 42.39 5.23 o 5 8 0 868.53 813.03 25.54 o 6 8 0 671.81 652.02 27.78 o 7 8 0 819.18 800.29 33.51 o 8 8 0 564.65 598.24 32.13 o 1 9 0 9208.65 9859.86 109.38 o 2 9 0 100.02 95.86 6.55 o 3 9 0 232.26 254.45 10.24 o 4 9 0 4928.88 4888.92 63.78 o 5 9 0 14.97 8.76 7.05 o 6 9 0 311.68 331.80 21.20 o 7 9 0 2.21 15.10 12.36 o 8 9 0 8.95 13.44 14.12 o 0 10 0 16043.06 17651.34 270.99 o 1 10 0 8758.82 9399.22 105.19 o 2 10 0 2306.19 2056.60 33.26 o 3 10 0 67.30 64.92 6.74 o 4 10 0 75.57 60.56 7.25 o 5 10 0 41.33 18.17 7.91 o 6 10 0 22.23 1.83 11.44 o 7 10 0 518.43 531.14 29.36 o 8 10 0 25.08 32.88 14.27 o 1 11 0 33.63 34.07 4.37 o 2 11 0 1080.52 1054.70 21.24 o 3 11 0 5001.71 4758.80 68.35 o 4 11 0 74.47 71.00 7.68 o 5 11 0 401.04 392.27 18.25 o 6 11 0 13.10 0.73 14.56 o 7 11 0 161.44 172.93 18.34 o 0 12 0 13129.15 13716.43 214.43 o 1 12 0 1972.30 1885.77 27.04 o 2 12 0 3613.46 3465.99 44.16 o 3 12 0 657.88 617.36 17.65 o 4 12 0 20.75 26.04 8.09 o 5 12 0 298.42 301.17 16.96 o 6 12 0 79.55 90.91 14.09 o 7 12 0 221.62 253.12 22.17 o 1 13 0 1452.85 1403.82 22.28 o 2 13 0 4626.14 4447.48 55.10 o 3 13 0 226.77 232.36 11.47 o 4 13 0 1152.46 1068.92 27.90 o 5 13 0 31.15 56.07 10.51 o 6 13 0 247.41 247.04 20.81 o 7 13 0 7.77 12.35 12.16 o 0 14 0 2677.14 2522.79 49.40 o 1 14 0 3443.28 3337.53 43.77 o 2 14 0 233.22 249.24 12.56 o 3 14 0 858.14 771.97 21.43 o 4 14 0 116.37 106.35 11.45 o 5 14 0 159.94 182.91 17.55 o 6 14 0 8.56 12.80 10.97 o 7 14 0 265.74 285.00 23.34 o 1 15 0 65.19 69.72 6.54 o 2 15 0 0.27 -2.98 5.19 o 3 15 0 2617.22 2587.64 52.64 o 4 15 0 454.76 482.02 20.99 o 5 15 0 887.28 904.26 34.64 o 6 15 0 302.71 344.78 24.70 o 7 15 0 206.15 217.02 21.20 o 0 16 0 31.28 53.43 13.23 o 1 16 0 410.80 412.38 12.79 o 2 16 0 3350.87 3126.18 50.39 o 3 16 0 714.15 681.62 21.75 o 4 16 0 541.58 494.40 19.94 o 5 16 0 29.81 19.27 10.29 o 6 16 0 492.13 498.68 29.47 o 1 17 0 10.24 12.46 6.04 o 2 17 0 404.74 373.64 16.56 o 3 17 0 5.07 12.20 7.81 o 4 17 0 805.74 827.00 25.41 o 5 17 0 13.50 3.17 10.24 o 6 17 0 1.87 7.70 10.82 o 0 18 0 215.84 237.05 15.55 o 1 18 0 626.87 629.05 18.43 o 2 18 0 220.81 185.48 12.85 o 3 18 0 287.32 262.47 15.57 o 4 18 0 73.24 78.33 11.29 o 5 18 0 28.14 24.57 11.26 o 6 18 0 65.33 78.82 15.06 o 1 19 0 75.71 82.47 9.82 o 2 19 0 284.83 280.72 15.77 o 3 19 0 1325.80 1223.49 30.27 o 4 19 0 284.91 303.41 17.70 o 5 19 0 361.32 387.63 23.52 o 0 20 0 25.45 20.67 10.45 o 1 20 0 32.67 35.76 8.69 o 2 20 0 91.99 119.29 11.85 o 3 20 0 5.04 10.81 8.71 o 4 20 0 62.26 78.01 12.16 o 5 20 0 80.27 80.97 15.30 o 1 21 0 62.01 88.84 12.44 o 2 21 0 766.52 768.95 25.63 o 3 21 0 41.16 68.72 11.48 o 4 21 0 166.10 147.60 16.59 o 0 22 0 337.19 431.40 57.92 o 1 22 0 24.17 55.72 10.49 o 2 22 0 295.90 317.53 18.27 o 3 22 0 210.20 213.66 16.26 o 4 22 0 0.65 10.41 12.42 o 1 23 0 596.28 596.76 30.42 o 2 23 0 10.82 11.66 10.00 o 3 23 0 441.12 425.08 21.96 o 0 24 0 33.17 20.19 16.37 o 1 24 0 701.12 695.66 33.31 o 2 24 0 190.75 217.22 16.84 o 1 25 0 174.18 204.34 26.97 o -7 0 1 104.40 109.42 14.96 o -5 0 1 94.88 55.17 18.28 o -3 0 1 7095.48 7018.27 159.87 o -1 0 1 23416.30 25720.11 446.43 o 1 0 1 14204.59 15305.53 266.74 o 3 0 1 4442.44 4362.85 83.84 o 5 0 1 546.55 501.86 21.59 o 7 0 1 1546.10 1652.15 92.41 o -8 1 1 23.09 21.66 12.49 o -7 1 1 5.79 -3.31 7.51 o -6 1 1 110.42 121.50 12.64 o -5 1 1 1398.86 1360.20 33.26 o -4 1 1 4459.80 4452.52 77.89 o -3 1 1 806.57 851.69 20.50 o -2 1 1 19408.50 20668.04 313.26 o -1 1 1 37.00 82.10 4.55 o 0 1 1 53.82 49.81 3.30 o 1 1 1 16599.20 18196.73 206.44 o 2 1 1 8619.97 8950.98 112.40 o 3 1 1 3150.70 2884.89 38.41 o 4 1 1 5722.04 5685.83 77.79 o 5 1 1 1429.91 1428.39 27.29 o 6 1 1 47.99 49.21 8.17 o 7 1 1 6.12 26.88 27.76 o 8 1 1 54.43 50.88 13.56 o -8 2 1 490.50 545.40 29.41 o -7 2 1 221.18 227.97 14.67 o -6 2 1 85.90 115.77 11.58 o -5 2 1 483.18 550.73 24.86 o -4 2 1 1625.20 1638.74 35.33 o -3 2 1 2848.68 2963.25 61.58 o -2 2 1 20672.36 22096.76 334.92 o -1 2 1 1057.06 1105.97 14.82 o 0 2 1 3677.03 4529.33 52.98 o 1 2 1 65.70 49.23 3.13 o 2 2 1 7630.52 8448.27 92.74 o 3 2 1 383.47 427.23 12.50 o 4 2 1 121.56 167.35 8.54 o 5 2 1 1821.28 1764.03 38.73 o 6 2 1 1546.81 1508.62 47.96 o 7 2 1 37.58 52.66 10.38 o 8 2 1 722.39 835.31 36.97 o -8 3 1 33.85 59.86 12.22 o -7 3 1 11.06 17.10 7.31 o -6 3 1 13.68 25.97 9.41 o -5 3 1 1450.14 1421.47 35.51 o -4 3 1 10185.01 9911.21 183.11 o -3 3 1 1419.68 1571.80 28.56 o -2 3 1 1785.85 1798.13 32.68 o -1 3 1 808.89 744.82 19.03 o 0 3 1 7349.00 8144.67 110.98 o 1 3 1 6630.13 7194.36 84.06 o 2 3 1 1688.21 1668.31 21.69 o 3 3 1 8993.60 9612.16 106.93 o 4 3 1 3550.26 3537.62 48.16 o 5 3 1 3396.37 3267.38 47.08 o 6 3 1 140.97 156.16 11.61 o 7 3 1 42.94 30.84 16.05 o 8 3 1 5.00 12.84 11.39 o -8 4 1 168.56 135.10 16.75 o -7 4 1 865.66 815.69 31.54 o -6 4 1 58.29 43.31 8.20 o -5 4 1 9.26 16.77 6.58 o -4 4 1 1972.93 2007.90 39.91 o -3 4 1 1618.08 1602.15 29.06 o -2 4 1 4.60 10.40 3.24 o -1 4 1 4783.81 5178.78 66.87 o 0 4 1 2569.18 2719.39 36.55 o 1 4 1 8802.35 9776.28 122.95 o 2 4 1 2865.12 2964.04 37.95 o 3 4 1 365.60 362.44 9.00 o 4 4 1 458.02 490.52 11.88 o 5 4 1 584.36 566.59 15.29 o 6 4 1 42.47 28.84 7.61 o 7 4 1 518.85 526.91 28.01 o 8 4 1 28.92 34.12 13.20 o -8 5 1 0.33 -0.38 10.62 o -7 5 1 71.73 90.56 12.20 o -6 5 1 406.11 404.27 16.99 o -5 5 1 3976.10 3921.34 80.76 o -4 5 1 2958.84 2931.36 49.56 o -3 5 1 3299.08 3068.51 58.10 o -2 5 1 2655.15 2658.26 41.26 o -1 5 1 1411.29 1238.03 19.51 o 0 5 1 589.86 744.42 22.22 o 1 5 1 7615.25 8155.59 103.91 o 2 5 1 1728.41 1795.21 24.92 o 3 5 1 6246.99 6494.54 79.49 o 4 5 1 4393.20 4282.65 53.08 o 5 5 1 2.34 19.42 5.45 o 6 5 1 28.88 25.40 8.73 o 7 5 1 315.15 366.11 21.05 o 8 5 1 1.64 24.39 12.48 o -8 6 1 718.33 734.79 33.84 o -7 6 1 333.80 334.60 26.00 o -6 6 1 523.61 515.85 25.60 o -5 6 1 499.50 481.91 18.38 o -4 6 1 926.03 880.13 28.55 o -3 6 1 1426.25 1360.48 29.88 o -2 6 1 140.82 147.53 6.71 o -1 6 1 1088.13 1149.27 17.06 o 0 6 1 15532.53 16526.35 205.38 o 1 6 1 233.27 257.23 8.10 o 2 6 1 2.57 3.18 3.26 o 3 6 1 153.86 164.22 6.57 o 4 6 1 927.07 944.86 17.85 o 5 6 1 0.39 3.71 5.41 o 6 6 1 2081.74 2022.57 48.85 o 7 6 1 419.60 376.74 23.82 o 8 6 1 99.52 101.27 18.48 o -8 7 1 31.17 46.55 13.82 o -7 7 1 163.43 203.98 18.40 o -6 7 1 1428.96 1321.88 48.79 o -5 7 1 469.95 448.72 17.99 o -4 7 1 6147.42 6004.19 102.85 o -3 7 1 1332.46 1367.20 30.47 o -2 7 1 500.11 632.53 13.69 o -1 7 1 7436.30 7656.66 91.17 o 0 7 1 3119.37 3656.67 50.06 o 1 7 1 2942.23 2971.91 38.24 o 2 7 1 2114.23 1916.14 30.20 o 3 7 1 300.14 293.15 10.54 o 4 7 1 2160.41 2040.51 31.09 o 5 7 1 315.75 365.41 15.92 o 6 7 1 595.94 586.67 26.34 o 7 7 1 147.50 167.66 17.59 o 8 7 1 132.49 178.34 43.85 o -8 8 1 182.12 169.28 26.20 o -7 8 1 473.33 503.93 27.17 o -6 8 1 5.28 8.85 13.07 o -5 8 1 342.68 377.60 19.43 o -4 8 1 946.42 979.37 23.98 o -3 8 1 719.13 765.72 19.13 o -2 8 1 2471.11 2679.60 35.86 o -1 8 1 2385.33 2275.55 31.02 o 0 8 1 2569.99 2856.69 37.58 o 1 8 1 1737.23 1675.84 24.12 o 2 8 1 1283.68 1298.29 23.08 o 3 8 1 115.24 163.49 8.74 o 4 8 1 1.05 11.64 4.26 o 5 8 1 1129.11 1128.54 34.00 o 6 8 1 85.13 115.24 13.82 o 7 8 1 376.70 414.20 25.56 o 8 8 1 37.44 32.06 15.62 o -8 9 1 205.64 243.50 26.82 o -7 9 1 90.38 102.41 15.76 o -6 9 1 167.40 169.42 13.98 o -5 9 1 2056.84 1907.05 39.70 o -4 9 1 2250.73 2225.70 42.14 o -3 9 1 2289.84 2263.71 35.89 o -2 9 1 977.67 984.68 18.38 o -1 9 1 228.78 212.51 8.40 o 0 9 1 231.03 247.05 8.95 o 1 9 1 52.43 51.02 4.84 o 2 9 1 72.06 103.70 7.01 o 3 9 1 8415.13 8287.95 110.59 o 4 9 1 1128.35 1137.95 23.64 o 5 9 1 330.17 344.48 18.03 o 6 9 1 24.65 18.07 15.68 o 7 9 1 4.99 21.96 12.18 o 8 9 1 32.65 39.88 16.10 o -8 10 1 58.91 72.42 17.02 o -7 10 1 166.90 166.76 18.10 o -6 10 1 578.23 601.94 23.37 o -5 10 1 2631.79 2556.01 54.99 o -4 10 1 7.82 14.93 6.55 o -3 10 1 12.14 18.94 4.45 o -2 10 1 5864.36 5696.70 66.80 o -1 10 1 2688.92 2465.35 32.09 o 0 10 1 4059.76 3940.01 47.63 o 1 10 1 2623.59 2691.96 36.90 o 2 10 1 65.14 79.42 6.88 o 3 10 1 396.50 409.36 13.68 o 4 10 1 256.00 279.50 12.62 o 5 10 1 19.91 31.62 8.55 o 6 10 1 723.98 726.36 38.71 o 7 10 1 623.46 653.20 31.83 o -7 11 1 286.29 302.34 22.53 o -6 11 1 516.22 543.76 22.84 o -5 11 1 242.01 272.00 16.18 o -4 11 1 653.76 596.94 28.13 o -3 11 1 3045.91 3061.78 39.77 o -2 11 1 4151.86 4516.47 54.78 o -1 11 1 3639.11 3717.50 46.04 o 0 11 1 4054.47 3922.86 48.02 o 1 11 1 1552.88 1346.85 22.10 o 2 11 1 7250.34 7157.50 96.86 o 3 11 1 1921.11 1909.41 33.61 o 4 11 1 1464.50 1385.40 30.67 o 5 11 1 60.73 75.92 10.52 o 6 11 1 743.63 711.00 31.23 o 7 11 1 16.01 37.32 13.30 o -7 12 1 4.17 19.66 12.29 o -6 12 1 203.68 225.46 18.72 o -5 12 1 62.26 67.92 10.47 o -4 12 1 48.10 41.34 8.00 o -3 12 1 1182.09 1222.84 24.08 o -2 12 1 4422.25 4425.58 54.51 o -1 12 1 9894.69 10015.66 113.10 o 0 12 1 312.67 256.46 8.79 o 1 12 1 197.74 165.06 7.89 o 2 12 1 6.26 11.63 5.98 o 3 12 1 430.86 431.22 18.31 o 4 12 1 310.40 300.18 13.75 o 5 12 1 609.76 651.59 28.52 o 6 12 1 10.77 -3.77 12.29 o 7 12 1 340.87 437.32 27.72 o -7 13 1 19.11 15.48 17.10 o -6 13 1 178.02 226.00 28.90 o -5 13 1 25.75 16.05 8.26 o -4 13 1 15.87 11.30 6.95 o -3 13 1 2016.41 1827.35 41.12 o -2 13 1 29.99 39.75 5.12 o -1 13 1 4497.08 4680.84 57.53 o 0 13 1 88.79 107.26 6.66 o 1 13 1 4002.20 4085.97 51.17 o 2 13 1 1059.36 1038.27 22.61 o 3 13 1 7373.30 6817.05 216.57 o 4 13 1 63.88 79.76 11.51 o 5 13 1 912.32 878.49 44.73 o 6 13 1 150.90 145.48 16.85 o 7 13 1 24.58 18.33 12.93 o -7 14 1 375.19 434.48 34.44 o -6 14 1 53.79 66.50 12.45 o -5 14 1 8.47 18.33 8.06 o -4 14 1 415.67 371.20 16.86 o -3 14 1 430.72 436.68 21.87 o -2 14 1 4320.43 4180.58 53.19 o -1 14 1 5906.21 5780.61 69.79 o 0 14 1 624.85 598.44 13.80 o 1 14 1 99.52 111.79 7.09 o 2 14 1 2697.77 2665.00 52.86 o 3 14 1 4.35 7.24 6.56 o 4 14 1 1906.15 1938.98 53.10 o 5 14 1 805.88 842.98 35.00 o 6 14 1 169.44 146.10 18.10 o 7 14 1 320.13 342.40 25.79 o -7 15 1 0.20 8.46 11.15 o -6 15 1 1421.51 1334.96 37.77 o -5 15 1 80.73 96.83 11.10 o -4 15 1 361.77 366.33 17.34 o -3 15 1 467.90 481.11 18.46 o -2 15 1 375.38 410.85 15.40 o -1 15 1 141.70 154.20 8.39 o 0 15 1 1120.83 1038.75 20.72 o 1 15 1 616.38 597.46 16.58 o 2 15 1 2356.14 2246.24 39.32 o 3 15 1 1009.81 925.72 22.97 o 4 15 1 378.44 413.94 19.63 o 5 15 1 1052.63 1045.78 37.22 o 6 15 1 669.04 668.90 33.15 o -6 16 1 68.79 67.52 13.01 o -5 16 1 167.33 146.20 13.14 o -4 16 1 76.63 66.73 9.77 o -3 16 1 1072.12 1026.96 33.46 o -2 16 1 346.58 306.77 14.84 o -1 16 1 512.13 496.47 16.57 o 0 16 1 557.78 565.01 15.01 o 1 16 1 1541.43 1588.49 30.80 o 2 16 1 4.42 15.82 6.33 o 3 16 1 31.51 33.06 9.27 o 4 16 1 439.91 355.70 18.87 o 5 16 1 290.88 277.96 22.44 o 6 16 1 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