#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/80/2238078.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_2238078_Fobs loop_ _publ_author_name Fitriani 'Hansongnern, Kanidtha' 'Leesakul, Nararak' 'Pakawatchai, Chaveng' 'Saithong, Saowanit' _publ_section_title ; 2-Amino-5-bromopyridin-1-ium (2-amino-5-bromopyridine-\kN^1^)trichloridozincate ; _journal_coeditor_code WM2739 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m302 _journal_volume 69 _journal_year 2013 _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 104.349 _cell_angle_gamma 90.000 _cell_length_a 9.4238 _cell_length_b 13.6544 _cell_length_c 13.5679 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file wm2739Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' znapy-P21-n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.18 _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 1010.72 899.45 24.12 o 4 0 0 6176.30 6020.23 150.41 o 6 0 0 3094.41 3057.55 80.97 o 8 0 0 1246.66 1215.35 47.70 o 10 0 0 2.19 -21.49 24.98 o 1 1 0 5936.55 6056.21 105.06 o 2 1 0 727.36 691.16 12.92 o 3 1 0 12027.73 12238.48 212.95 o 4 1 0 4366.03 4281.23 76.77 o 5 1 0 19994.64 19932.97 346.66 o 6 1 0 66.02 58.47 9.18 o 7 1 0 1295.83 1293.41 56.19 o 8 1 0 0.22 9.11 10.82 o 9 1 0 182.41 156.82 15.47 o 10 1 0 157.97 192.75 26.20 o 0 2 0 1106.18 1674.92 135.85 o 1 2 0 15334.13 15831.26 273.22 o 2 2 0 2620.26 2558.58 52.84 o 3 2 0 956.47 906.28 17.32 o 4 2 0 3525.74 3379.29 61.40 o 5 2 0 2128.39 1967.28 38.16 o 6 2 0 3379.47 3455.46 64.27 o 7 2 0 111.37 143.96 10.47 o 8 2 0 688.04 685.03 24.31 o 9 2 0 1267.71 1265.74 38.42 o 10 2 0 161.78 165.54 18.91 o 1 3 0 1511.43 1402.42 25.82 o 2 3 0 10648.05 10849.05 188.59 o 3 3 0 205.00 226.48 6.81 o 4 3 0 5070.83 4854.63 81.80 o 5 3 0 1194.97 1134.10 24.20 o 6 3 0 763.68 832.87 21.08 o 7 3 0 3.98 -10.80 7.20 o 8 3 0 211.89 230.89 15.91 o 9 3 0 315.99 401.11 38.30 o 10 3 0 194.52 241.40 21.80 o 0 4 0 13968.95 14979.60 366.99 o 1 4 0 6897.44 7699.96 134.28 o 2 4 0 506.61 570.40 13.45 o 3 4 0 178.82 209.67 7.38 o 4 4 0 9768.00 10220.25 168.72 o 5 4 0 6126.59 5867.32 99.27 o 6 4 0 1245.32 1246.24 31.29 o 7 4 0 1025.67 1020.34 28.42 o 8 4 0 2300.30 2287.53 58.95 o 9 4 0 82.96 102.47 16.82 o 10 4 0 831.50 823.74 33.83 o 1 5 0 4277.95 4527.80 80.31 o 2 5 0 7779.97 7864.24 137.94 o 3 5 0 193.35 204.42 10.03 o 4 5 0 20618.25 21451.08 350.78 o 5 5 0 10071.31 10102.50 167.82 o 6 5 0 0.49 -5.07 6.38 o 7 5 0 104.94 99.16 10.55 o 8 5 0 806.19 791.13 36.89 o 9 5 0 341.39 424.60 42.78 o 10 5 0 0.15 -23.35 15.57 o 0 6 0 520.54 523.81 17.35 o 1 6 0 39738.67 41135.39 710.71 o 2 6 0 432.17 537.31 13.70 o 3 6 0 1477.17 1402.52 28.19 o 4 6 0 3603.66 3581.53 65.78 o 5 6 0 281.68 243.68 12.23 o 6 6 0 23.08 20.28 6.94 o 7 6 0 609.39 591.32 19.75 o 8 6 0 76.86 116.72 18.00 o 9 6 0 187.09 178.62 19.18 o 10 6 0 203.67 236.21 25.63 o 1 7 0 758.41 548.75 13.47 o 2 7 0 1608.15 1541.42 30.38 o 3 7 0 153.50 130.89 7.29 o 4 7 0 8389.57 8225.23 146.11 o 5 7 0 221.44 216.02 11.09 o 6 7 0 0.56 -2.96 7.10 o 7 7 0 1.85 -7.53 9.35 o 8 7 0 791.74 815.14 27.95 o 9 7 0 30.88 14.94 17.74 o 0 8 0 14320.43 14774.07 364.71 o 1 8 0 1218.50 1035.14 22.08 o 2 8 0 92.41 97.46 10.27 o 3 8 0 115.15 101.40 7.47 o 4 8 0 1067.55 1055.98 28.99 o 5 8 0 1518.31 1493.64 40.68 o 6 8 0 384.42 376.57 18.44 o 7 8 0 73.26 76.32 11.93 o 8 8 0 25.15 28.30 17.30 o 9 8 0 258.37 241.75 29.76 o 1 9 0 1557.82 1570.08 31.78 o 2 9 0 1044.33 1010.20 22.72 o 3 9 0 888.08 841.21 20.81 o 4 9 0 867.46 872.18 24.94 o 5 9 0 3529.40 3478.00 66.41 o 6 9 0 238.28 222.10 12.84 o 7 9 0 116.33 122.96 13.55 o 8 9 0 44.81 24.03 19.16 o 9 9 0 106.22 187.90 31.69 o 0 10 0 322.37 333.73 23.02 o 1 10 0 248.72 239.37 9.66 o 2 10 0 298.22 273.35 11.76 o 3 10 0 339.98 309.15 18.25 o 4 10 0 809.01 767.13 22.11 o 5 10 0 734.14 781.97 24.56 o 6 10 0 16.79 4.07 9.73 o 7 10 0 80.33 107.44 13.65 o 8 10 0 321.34 335.55 27.30 o 1 11 0 11.35 26.82 7.70 o 2 11 0 452.13 445.80 15.89 o 3 11 0 3660.31 3448.30 70.37 o 4 11 0 106.70 146.00 11.78 o 5 11 0 25.25 31.96 11.14 o 6 11 0 1228.25 1175.09 32.37 o 7 11 0 185.69 210.41 16.35 o 0 12 0 420.57 394.89 26.26 o 1 12 0 53.77 44.20 12.25 o 2 12 0 141.86 141.70 11.22 o 3 12 0 3.62 -2.54 8.97 o 4 12 0 6.49 23.93 10.12 o 5 12 0 1081.26 1113.48 43.82 o 6 12 0 17.75 33.86 12.57 o 7 12 0 6.44 2.06 18.01 o 1 13 0 108.74 121.32 13.15 o 2 13 0 75.43 116.49 13.54 o 3 13 0 883.30 907.80 32.45 o 4 13 0 242.99 223.11 16.51 o 5 13 0 18.15 10.47 13.38 o 6 13 0 1.73 35.34 17.06 o 0 14 0 278.37 283.69 31.58 o 1 14 0 379.08 397.42 25.40 o 2 14 0 7.59 21.07 17.24 o 3 14 0 134.20 167.71 19.91 o 4 14 0 1.80 13.20 15.84 o 5 14 0 24.85 40.92 18.09 o 1 15 0 694.57 721.44 41.38 o 2 15 0 23.63 -8.60 16.66 o 3 15 0 57.33 30.78 18.37 o 4 15 0 92.67 148.68 31.39 o 0 16 0 43.98 43.15 34.63 o 1 16 0 94.78 127.36 21.58 o -11 0 1 443.04 437.40 43.84 o -9 0 1 1534.73 1377.77 53.87 o -7 0 1 7601.63 7300.06 184.36 o -5 0 1 30490.74 31016.93 760.10 o -3 0 1 1466.84 1632.55 43.41 o -1 0 1 3927.69 3794.29 107.07 o 1 0 1 8017.82 9666.16 272.92 o 3 0 1 141.18 162.23 15.34 o 5 0 1 11359.26 11277.06 279.71 o 7 0 1 843.99 863.16 45.13 o 9 0 1 1646.97 1755.76 110.87 o -10 1 1 1048.24 1030.15 59.29 o -9 1 1 48.82 60.36 13.69 o -8 1 1 50.33 89.75 12.13 o -7 1 1 37.44 40.79 7.46 o -6 1 1 14.16 2.54 6.25 o -5 1 1 1515.32 1388.71 28.29 o -4 1 1 103.53 60.55 4.78 o -3 1 1 60.52 70.09 4.35 o -2 1 1 26307.07 28005.64 515.38 o -1 1 1 426.22 484.63 9.43 o 0 1 1 443.78 445.94 9.04 o 1 1 1 69.67 117.16 3.29 o 2 1 1 9418.99 9806.17 170.42 o 3 1 1 4778.90 4402.80 78.01 o 4 1 1 74.92 73.75 4.39 o 5 1 1 7.17 4.47 3.95 o 6 1 1 13.27 20.89 4.93 o 7 1 1 1618.20 1469.21 37.90 o 8 1 1 30.44 56.11 12.32 o 9 1 1 270.74 265.75 20.29 o 10 1 1 334.04 351.79 25.57 o -10 2 1 2.66 -15.66 16.69 o -9 2 1 310.91 294.37 20.50 o -8 2 1 470.82 398.60 18.98 o -7 2 1 231.84 194.92 10.26 o -6 2 1 13733.72 13958.24 244.38 o -5 2 1 6577.23 6702.98 112.23 o -4 2 1 29.95 42.29 4.59 o -3 2 1 746.35 878.63 17.95 o -2 2 1 15579.96 17925.71 329.94 o -1 2 1 27372.32 30077.67 518.89 o 0 2 1 30672.99 31233.43 539.41 o 1 2 1 7162.81 7765.14 135.16 o 2 2 1 13936.23 14175.30 245.74 o 3 2 1 1958.12 1962.97 36.31 o 4 2 1 19266.07 19682.15 341.87 o 5 2 1 7384.10 7461.18 132.33 o 6 2 1 88.85 83.75 7.60 o 7 2 1 7.19 17.20 9.83 o 8 2 1 2151.41 2321.39 56.09 o 9 2 1 244.48 233.01 17.80 o 10 2 1 253.70 249.42 19.80 o -10 3 1 224.68 239.30 20.54 o -9 3 1 3.27 5.80 13.92 o -8 3 1 59.75 78.18 12.58 o -7 3 1 264.35 304.27 12.55 o -6 3 1 57.36 83.79 8.07 o -5 3 1 3925.45 3766.19 64.93 o -4 3 1 3572.19 3499.48 59.99 o -3 3 1 1418.09 1393.64 26.80 o -2 3 1 6158.05 6728.52 117.82 o -1 3 1 44709.98 46184.82 796.23 o 0 3 1 2001.61 2149.80 38.41 o 1 3 1 1218.42 1390.27 25.61 o 2 3 1 1223.91 1134.63 20.43 o 3 3 1 18507.04 18617.81 303.68 o 4 3 1 10706.09 10578.22 185.35 o 5 3 1 240.99 286.53 9.97 o 6 3 1 1038.50 994.61 27.01 o 7 3 1 3733.70 3726.07 82.34 o 8 3 1 2277.44 2274.61 54.99 o 9 3 1 470.35 518.14 25.49 o 10 3 1 24.23 22.78 16.36 o -10 4 1 79.78 58.48 17.77 o -9 4 1 29.22 60.85 14.89 o -8 4 1 15.11 4.36 11.45 o -7 4 1 441.42 419.68 14.64 o -6 4 1 525.48 589.65 18.29 o -5 4 1 66.52 84.69 6.66 o -4 4 1 750.56 740.86 18.42 o -3 4 1 2443.35 2495.44 46.00 o -2 4 1 10540.94 11066.41 192.51 o -1 4 1 50934.97 54520.89 939.89 o 0 4 1 6755.82 6457.65 112.85 o 1 4 1 3316.70 3201.34 57.14 o 2 4 1 926.88 1172.98 22.83 o 3 4 1 31703.22 32364.51 525.91 o 4 4 1 6781.08 7052.92 117.59 o 5 4 1 1491.42 1377.28 28.55 o 6 4 1 948.32 881.49 32.01 o 7 4 1 27.32 43.47 10.53 o 8 4 1 74.92 56.66 12.46 o 9 4 1 71.49 69.09 14.74 o 10 4 1 74.52 70.88 18.15 o -10 5 1 132.43 186.93 20.93 o -9 5 1 610.93 700.31 32.82 o -8 5 1 268.95 262.35 18.87 o -7 5 1 54.20 47.19 9.12 o -6 5 1 619.39 563.83 20.94 o -5 5 1 417.80 405.63 12.05 o -4 5 1 286.31 345.81 10.69 o -3 5 1 10005.20 9924.90 185.22 o -2 5 1 5630.36 5794.51 102.31 o -1 5 1 6584.27 7206.94 126.27 o 0 5 1 844.40 1028.40 20.06 o 1 5 1 5653.37 5910.18 104.05 o 2 5 1 537.47 621.21 17.07 o 3 5 1 4704.28 4614.36 77.97 o 4 5 1 3352.19 3351.01 58.13 o 5 5 1 217.60 209.27 11.11 o 6 5 1 34.95 57.74 8.74 o 7 5 1 25.34 34.59 9.26 o 8 5 1 1127.60 1139.08 40.46 o 9 5 1 270.76 319.51 19.59 o 10 5 1 3.90 14.58 16.17 o -10 6 1 226.28 195.71 21.39 o -9 6 1 758.14 804.98 32.16 o -8 6 1 67.14 50.12 12.41 o -7 6 1 45.93 44.46 9.15 o -6 6 1 9557.38 9522.28 168.44 o -5 6 1 1325.08 1212.73 27.87 o -4 6 1 2528.08 2482.80 47.17 o -3 6 1 769.84 782.38 17.63 o -2 6 1 658.86 712.60 15.92 o -1 6 1 44.17 31.73 3.97 o 0 6 1 79.34 129.77 5.33 o 1 6 1 1428.71 1354.63 26.71 o 2 6 1 6756.79 7008.94 123.68 o 3 6 1 1205.19 1144.48 23.72 o 4 6 1 45.10 64.57 6.07 o 5 6 1 7.63 7.47 5.84 o 6 6 1 1487.55 1378.93 32.85 o 7 6 1 93.44 81.83 10.56 o 8 6 1 733.42 843.05 46.94 o 9 6 1 131.89 139.91 21.90 o -9 7 1 207.16 242.78 21.35 o -8 7 1 38.28 44.46 12.47 o -7 7 1 1683.44 1670.40 52.13 o -6 7 1 69.56 93.58 8.66 o -5 7 1 55.47 47.36 7.46 o -4 7 1 2147.29 2006.24 39.54 o -3 7 1 5049.94 4883.02 88.05 o -2 7 1 1666.15 1428.53 28.31 o -1 7 1 15131.57 14624.38 292.59 o 0 7 1 3463.51 3500.99 63.41 o 1 7 1 3366.71 3291.32 59.92 o 2 7 1 185.25 170.64 7.39 o 3 7 1 178.22 178.62 7.98 o 4 7 1 742.78 648.70 17.03 o 5 7 1 25.28 26.89 7.10 o 6 7 1 1949.33 1837.51 41.39 o 7 7 1 15.17 4.86 10.45 o 8 7 1 37.52 27.56 14.16 o 9 7 1 15.16 12.43 18.86 o -9 8 1 377.76 386.82 39.06 o -8 8 1 125.21 85.45 14.42 o -7 8 1 850.18 877.00 28.00 o -6 8 1 2962.20 3078.45 56.26 o -5 8 1 4034.37 3841.96 101.87 o -4 8 1 558.05 551.76 15.51 o -3 8 1 368.93 406.45 13.47 o -2 8 1 123.68 132.01 7.28 o -1 8 1 274.23 222.35 8.09 o 0 8 1 10057.42 10683.43 187.30 o 1 8 1 170.68 191.16 7.61 o 2 8 1 28.50 42.63 5.58 o 3 8 1 1170.71 1034.22 22.84 o 4 8 1 172.01 166.30 8.58 o 5 8 1 281.02 279.69 12.45 o 6 8 1 771.06 736.99 22.71 o 7 8 1 687.21 662.09 24.24 o 8 8 1 99.39 131.68 17.84 o 9 8 1 92.57 125.74 22.41 o -9 9 1 8.80 17.99 19.11 o -8 9 1 119.47 90.77 15.38 o -7 9 1 1058.33 1153.34 31.79 o -6 9 1 175.48 176.29 11.93 o -5 9 1 388.86 393.49 14.58 o -4 9 1 1905.46 1870.82 38.24 o -3 9 1 118.86 145.33 8.97 o -2 9 1 365.29 355.74 11.54 o -1 9 1 1165.80 1151.60 24.57 o 0 9 1 2559.77 2585.83 48.68 o 1 9 1 1216.31 1110.68 23.94 o 2 9 1 2573.98 2590.85 52.99 o 3 9 1 1820.42 1890.21 44.21 o 4 9 1 1327.71 1251.52 42.02 o 5 9 1 42.64 32.23 8.70 o 6 9 1 681.59 736.16 28.83 o 7 9 1 1025.98 939.98 30.08 o 8 9 1 469.06 570.49 28.32 o -8 10 1 3.45 1.08 15.53 o -7 10 1 53.80 44.68 15.61 o -6 10 1 9.97 6.95 9.54 o -5 10 1 90.31 142.30 12.78 o -4 10 1 438.27 398.97 15.38 o -3 10 1 11.55 18.34 7.04 o -2 10 1 272.80 295.74 11.15 o -1 10 1 231.87 221.94 9.42 o 0 10 1 5318.52 5202.59 165.37 o 1 10 1 384.02 350.11 13.21 o 2 10 1 996.64 1038.35 31.62 o 3 10 1 107.65 146.47 10.33 o 4 10 1 430.04 363.37 20.03 o 5 10 1 2.24 -7.65 8.87 o 6 10 1 16.71 23.08 11.54 o 7 10 1 112.74 145.72 15.60 o 8 10 1 22.79 19.65 19.79 o -8 11 1 437.78 401.73 23.05 o -7 11 1 245.48 301.58 19.63 o -6 11 1 312.29 342.16 16.05 o -5 11 1 343.52 321.33 15.60 o -4 11 1 4.22 17.50 9.72 o -3 11 1 255.02 259.29 12.88 o -2 11 1 2422.99 2276.79 48.69 o -1 11 1 70.10 100.48 8.09 o 0 11 1 36.07 32.33 7.93 o 1 11 1 34.42 38.27 9.79 o 2 11 1 1716.63 1774.17 39.78 o 3 11 1 417.38 487.53 20.39 o 4 11 1 736.67 641.32 22.22 o 5 11 1 36.00 46.57 12.40 o 6 11 1 4.55 2.93 11.58 o 7 11 1 619.32 655.63 26.55 o -7 12 1 84.92 81.38 22.15 o -6 12 1 7.93 10.34 14.71 o -5 12 1 808.54 769.98 39.63 o -4 12 1 840.00 827.12 39.87 o -3 12 1 113.61 127.01 11.16 o -2 12 1 1129.11 994.50 29.04 o -1 12 1 491.68 470.01 18.62 o 0 12 1 212.35 252.65 27.49 o 1 12 1 535.33 576.60 24.05 o 2 12 1 125.05 106.42 10.79 o 3 12 1 818.25 786.12 23.40 o 4 12 1 973.28 941.21 27.00 o 5 12 1 5.80 15.13 11.78 o 6 12 1 19.40 25.64 14.10 o 7 12 1 117.53 124.91 17.11 o -6 13 1 569.93 602.02 25.56 o -5 13 1 320.93 302.26 20.95 o -4 13 1 418.45 396.88 22.61 o -3 13 1 603.89 594.07 35.02 o -2 13 1 2870.80 2930.29 82.93 o -1 13 1 50.37 49.60 13.28 o 0 13 1 70.20 97.69 14.35 o 1 13 1 61.75 54.86 13.54 o 2 13 1 642.00 644.50 22.95 o 3 13 1 232.03 283.73 16.62 o 4 13 1 8.14 20.13 11.90 o 5 13 1 9.19 -3.30 12.46 o 6 13 1 86.60 74.48 16.50 o -5 14 1 159.93 188.48 19.88 o -4 14 1 295.32 319.84 22.41 o -3 14 1 45.63 35.77 15.26 o -2 14 1 26.00 41.28 14.38 o -1 14 1 3.60 -17.43 14.47 o 0 14 1 43.83 48.41 14.28 o 1 14 1 149.80 188.70 17.55 o 2 14 1 341.52 342.54 24.31 o 3 14 1 52.06 43.31 17.22 o 4 14 1 10.31 29.69 17.09 o 5 14 1 58.92 54.53 15.57 o -4 15 1 318.84 320.83 26.14 o -3 15 1 66.99 85.71 19.04 o -2 15 1 314.72 352.96 25.96 o -1 15 1 15.57 5.97 16.45 o 0 15 1 51.24 44.89 18.09 o 1 15 1 1.43 5.09 16.47 o 2 15 1 477.42 491.17 29.20 o 3 15 1 82.69 33.93 17.90 o -1 16 1 178.22 155.15 26.65 o 0 16 1 0.10 11.82 18.49 o 1 16 1 52.73 30.03 26.04 o -10 0 2 349.70 426.61 39.82 o -8 0 2 1216.67 1065.02 42.78 o -6 0 2 143.02 194.61 18.51 o -4 0 2 5835.77 5994.87 134.19 o -2 0 2 281.37 247.67 10.23 o 0 0 2 9776.76 10789.19 263.80 o 2 0 2 161747.61 157614.27 4429.99 o 4 0 2 5177.36 4739.77 139.38 o 6 0 2 268.71 235.55 37.30 o 8 0 2 494.16 500.63 30.03 o 10 0 2 582.42 639.81 38.70 o -11 1 2 224.38 222.08 25.97 o -10 1 2 144.34 128.21 21.31 o -9 1 2 29.24 29.16 13.93 o -8 1 2 694.41 720.00 21.67 o -7 1 2 3213.73 3191.40 70.85 o -6 1 2 1202.27 1196.60 26.23 o -5 1 2 593.83 628.81 15.03 o -4 1 2 506.17 530.38 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