#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206323.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_2206323_Fobs loop_ _publ_author_name 'Rujiwatra, Apinpus' 'Limtrakul, Jumras' _publ_section_title ; Ethane-1,2-diaminium hexaaquazinc(II) sulfate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1403 _journal_page_last m1404 _journal_volume 61 _journal_year 2005 _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 101.154 _cell_angle_gamma 90.000 _cell_length_a 8.1827 _cell_length_b 7.0914 _cell_length_c 13.1674 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file xu6014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ann10m in P2(1)/n - 9ZR liverpool data' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 26216.67 23520.17 740.17 o 4 0 0 3342.42 3165.77 65.24 o 6 0 0 588.51 543.45 11.06 o 8 0 0 960.93 929.10 24.79 o 1 1 0 48.16 29.54 0.88 o 2 1 0 162.62 148.45 2.97 o 3 1 0 76.22 82.51 1.64 o 4 1 0 21.98 23.53 0.72 o 5 1 0 2.25 9.27 0.66 o 6 1 0 877.24 822.38 13.08 o 7 1 0 65.01 67.83 2.56 o 8 1 0 178.11 176.66 3.52 o 9 1 0 100.24 95.99 3.44 o 0 2 0 15851.35 15858.09 399.01 o 1 2 0 13.67 24.01 1.03 o 2 2 0 8328.85 8119.77 287.28 o 3 2 0 375.76 388.56 8.51 o 4 2 0 10385.38 10823.52 192.88 o 5 2 0 108.64 104.07 5.05 o 6 2 0 1777.19 1776.12 32.34 o 7 2 0 343.88 339.96 6.97 o 8 2 0 395.69 397.76 9.52 o 9 2 0 0.41 0.57 1.19 o 1 3 0 857.99 849.56 17.83 o 2 3 0 4153.33 4464.99 92.01 o 3 3 0 23.38 12.10 0.93 o 4 3 0 185.87 190.21 4.71 o 5 3 0 157.18 157.74 4.14 o 6 3 0 3.52 2.91 0.90 o 7 3 0 239.06 226.62 7.27 o 8 3 0 11.50 10.12 1.80 o 9 3 0 259.28 253.05 10.69 o 0 4 0 3513.36 3619.62 91.59 o 1 4 0 37.43 56.22 1.84 o 2 4 0 3197.47 3298.16 69.33 o 4 4 0 483.40 489.11 10.89 o 5 4 0 124.79 128.20 3.68 o 6 4 0 165.91 170.56 5.84 o 7 4 0 184.77 180.42 6.25 o 8 4 0 942.59 988.66 26.71 o 1 5 0 2375.00 2440.76 50.79 o 2 5 0 1103.36 1076.25 22.83 o 3 5 0 1106.30 1076.06 22.89 o 4 5 0 120.56 107.06 3.83 o 5 5 0 890.08 881.81 23.74 o 6 5 0 136.86 150.21 5.54 o 7 5 0 579.07 578.53 16.42 o 0 6 0 17.93 21.93 2.34 o 1 6 0 101.64 96.99 2.55 o 2 6 0 497.59 512.97 11.45 o 3 6 0 150.38 158.07 4.28 o 4 6 0 287.18 280.73 10.59 o 5 6 0 230.26 226.67 7.94 o 6 6 0 158.45 170.71 7.29 o 1 7 0 3050.35 3206.74 57.86 o 2 7 0 5.68 6.44 1.00 o 3 7 0 1941.91 1981.56 51.30 o 4 7 0 0.75 1.47 1.43 o 5 7 0 389.01 383.95 27.14 o 0 8 0 332.95 333.00 14.05 o 1 8 0 0.01 -1.37 1.37 o 2 8 0 111.60 110.81 6.45 o 3 8 0 6.95 8.68 2.74 o -9 0 1 88.61 94.15 5.13 o -7 0 1 37.83 39.47 3.55 o -5 0 1 1256.43 1253.46 21.42 o -3 0 1 5451.22 5876.47 123.89 o -1 0 1 793.30 768.49 15.92 o 1 0 1 1425.77 1536.83 38.86 o 3 0 1 204.83 136.04 3.98 o 5 0 1 1976.91 1844.06 47.18 o 7 0 1 3030.15 2918.89 56.53 o 9 0 1 1743.34 1684.38 35.08 o -9 1 1 281.20 275.86 7.11 o -8 1 1 2762.65 2617.27 40.44 o -7 1 1 489.98 456.63 7.62 o -6 1 1 2189.33 2055.70 52.93 o -5 1 1 424.26 428.78 6.61 o -4 1 1 3096.89 3023.20 48.35 o -3 1 1 1304.86 1401.88 22.54 o -2 1 1 520.13 531.74 8.66 o -1 1 1 478.34 473.40 7.65 o 0 1 1 6367.49 6627.22 117.80 o 1 1 1 872.80 929.02 15.79 o 2 1 1 193.52 183.97 4.79 o 3 1 1 30.08 46.24 1.12 o 4 1 1 4470.04 4404.18 67.32 o 5 1 1 85.14 86.87 2.18 o 6 1 1 377.73 365.09 6.20 o 7 1 1 339.54 311.99 5.48 o 8 1 1 93.44 92.81 2.29 o 9 1 1 274.49 250.79 4.81 o -9 2 1 129.24 127.98 7.70 o -8 2 1 72.07 67.59 2.71 o -7 2 1 609.69 617.29 15.45 o -6 2 1 111.60 108.76 2.73 o -5 2 1 1225.97 1223.04 24.11 o -4 2 1 0.02 1.26 0.51 o -3 2 1 8.16 10.41 2.47 o -2 2 1 0.10 8.15 0.59 o -1 2 1 1508.45 1489.98 30.83 o 0 2 1 5696.27 5821.18 103.61 o 1 2 1 2309.11 2528.89 52.17 o 2 2 1 4117.74 4105.29 84.58 o 3 2 1 7862.14 7730.95 159.04 o 4 2 1 692.92 639.98 11.96 o 5 2 1 4549.37 4560.76 104.63 o 6 2 1 1732.14 1641.22 36.62 o 7 2 1 949.70 914.38 23.13 o 8 2 1 54.61 54.70 2.08 o 9 2 1 619.33 605.96 14.11 o -9 3 1 256.00 252.17 8.24 o -8 3 1 1374.18 1364.02 29.37 o -7 3 1 475.05 451.12 10.47 o -6 3 1 1624.64 1620.64 42.09 o -5 3 1 3748.70 3827.41 79.20 o -4 3 1 3159.44 3104.94 64.30 o -3 3 1 240.08 199.57 6.32 o -2 3 1 72.35 55.40 1.71 o -1 3 1 432.21 350.85 7.63 o 0 3 1 93.26 62.33 1.92 o 1 3 1 794.34 906.99 19.03 o 2 3 1 787.60 676.50 14.37 o 3 3 1 914.64 883.03 18.75 o 4 3 1 1532.15 1501.85 38.59 o 5 3 1 2012.15 2025.28 45.59 o 6 3 1 1373.15 1377.00 29.24 o 7 3 1 1890.21 1878.63 39.63 o 8 3 1 816.24 856.69 23.32 o -8 4 1 405.69 411.82 12.21 o -7 4 1 507.63 527.55 14.94 o -6 4 1 545.03 534.35 22.10 o -5 4 1 4.20 12.25 1.71 o -4 4 1 666.62 641.77 13.96 o -3 4 1 236.00 200.48 5.83 o -2 4 1 162.53 139.53 3.54 o -1 4 1 3010.57 3174.59 65.62 o 0 4 1 345.77 333.47 6.40 o 1 4 1 1156.39 1175.01 24.65 o 2 4 1 1691.10 1763.18 36.76 o 3 4 1 1743.69 1628.33 46.61 o 4 4 1 1175.51 1140.70 43.94 o 5 4 1 3759.50 3923.64 81.41 o 6 4 1 1351.27 1378.69 29.38 o 7 4 1 1766.77 1797.25 46.88 o 8 4 1 138.36 155.84 5.84 o -7 5 1 244.13 255.28 8.31 o -6 5 1 1435.10 1455.21 38.31 o -5 5 1 243.81 256.01 8.00 o -4 5 1 1015.60 917.35 70.78 o -3 5 1 49.82 54.43 2.07 o -2 5 1 242.42 226.66 5.45 o -1 5 1 1526.51 1572.83 28.54 o 0 5 1 18.96 23.48 1.81 o 1 5 1 776.36 818.77 15.17 o 2 5 1 846.94 877.56 18.75 o 3 5 1 1652.00 1547.43 51.80 o 4 5 1 152.98 157.05 6.67 o 5 5 1 81.48 83.69 3.59 o 6 5 1 511.25 555.26 21.02 o 7 5 1 276.73 295.29 9.30 o -6 6 1 1.01 0.50 1.63 o -5 6 1 738.89 731.75 42.83 o -4 6 1 135.06 133.34 4.86 o -3 6 1 616.80 615.50 16.80 o -2 6 1 839.67 841.27 18.17 o -1 6 1 885.62 901.00 16.74 o 0 6 1 280.42 291.59 5.94 o 1 6 1 1681.59 1703.48 31.03 o 2 6 1 351.34 356.01 8.24 o 3 6 1 2909.66 2846.65 59.34 o 4 6 1 143.49 147.50 6.59 o 5 6 1 939.30 908.85 51.02 o 6 6 1 54.51 61.64 3.53 o -5 7 1 94.78 99.75 11.68 o -4 7 1 541.17 493.07 14.12 o -3 7 1 563.34 572.82 21.64 o -2 7 1 1356.92 1381.50 29.48 o -1 7 1 84.68 87.60 2.53 o 0 7 1 35.21 39.98 1.64 o 1 7 1 93.90 97.91 2.71 o 2 7 1 21.09 28.76 1.73 o 3 7 1 44.16 46.89 2.69 o 4 7 1 33.77 47.28 4.26 o 5 7 1 52.43 43.74 4.31 o -3 8 1 1120.59 1145.45 30.57 o -2 8 1 10.51 15.42 3.44 o -1 8 1 946.54 994.82 26.59 o 0 8 1 17.32 21.00 1.66 o 1 8 1 858.77 856.62 18.83 o 2 8 1 64.15 69.16 3.43 o 3 8 1 476.20 480.83 13.90 o -8 0 2 530.62 486.33 13.64 o -6 0 2 50.19 68.93 2.87 o -4 0 2 365.66 389.24 8.87 o -2 0 2 81.52 50.82 1.62 o 0 0 2 54.08 95.86 3.66 o 2 0 2 4876.27 4895.81 138.00 o 4 0 2 383.25 386.29 10.43 o 6 0 2 62.92 62.65 2.76 o 8 0 2 80.35 81.13 2.70 o -9 1 2 680.91 656.85 14.88 o -8 1 2 73.56 68.20 2.71 o -7 1 2 2090.56 2036.40 32.13 o -6 1 2 234.07 214.37 4.21 o -5 1 2 9752.05 9817.36 127.82 o -4 1 2 8.21 5.16 0.49 o -3 1 2 20226.24 19167.31 304.38 o -2 1 2 420.43 376.93 6.20 o -1 1 2 23847.29 22758.45 577.97 o 0 1 2 110.73 127.95 2.32 o 1 1 2 14352.24 14624.06 220.99 o 2 1 2 18.64 18.72 3.08 o 3 1 2 27.67 14.81 0.62 o 4 1 2 30.79 25.30 0.87 o 5 1 2 922.34 846.59 32.59 o 6 1 2 58.31 59.92 1.61 o 7 1 2 1181.11 1158.06 18.32 o 8 1 2 106.48 105.00 2.52 o 9 1 2 1882.39 1871.13 29.33 o -9 2 2 292.93 265.15 7.55 o -8 2 2 126.59 127.37 3.91 o -7 2 2 735.09 718.79 15.88 o -6 2 2 6.47 13.05 0.95 o -5 2 2 891.47 854.86 28.00 o -4 2 2 187.34 183.21 3.38 o -3 2 2 512.30 583.70 10.71 o -2 2 2 84.91 94.94 2.42 o -1 2 2 734.80 708.69 12.84 o 0 2 2 1149.21 1218.26 25.24 o 1 2 2 1239.75 1406.26 45.54 o 2 2 2 48.10 58.37 1.99 o 3 2 2 2.68 8.07 0.93 o 4 2 2 370.36 345.17 6.41 o 5 2 2 210.82 190.82 7.22 o 6 2 2 21.96 25.23 1.32 o 7 2 2 110.96 103.60 2.84 o 8 2 2 204.85 198.13 5.20 o 9 2 2 6.35 7.83 1.52 o -9 3 2 584.43 581.45 16.24 o -8 3 2 553.98 545.38 12.55 o -7 3 2 1023.51 1047.01 22.69 o -6 3 2 878.21 910.14 19.73 o -5 3 2 1653.12 1681.73 35.24 o -4 3 2 116.38 118.62 3.79 o -3 3 2 5442.57 5119.95 152.47 o -2 3 2 264.19 271.94 6.07 o -1 3 2 4912.07 5221.29 107.46 o 0 3 2 4.61 3.65 0.43 o 1 3 2 4316.80 4504.33 92.76 o 2 3 2 103.48 111.59 3.85 o 3 3 2 3835.49 4010.94 82.89 o 4 3 2 17.55 23.64 3.13 o 5 3 2 1526.92 1544.99 33.28 o 6 3 2 445.69 430.38 9.91 o 7 3 2 271.50 280.82 9.53 o 8 3 2 0.44 0.41 1.07 o -8 4 2 23.20 29.12 2.52 o -7 4 2 29.45 31.70 2.75 o -6 4 2 313.24 312.11 13.49 o -5 4 2 926.05 941.39 25.01 o -4 4 2 570.72 539.63 11.82 o -3 4 2 268.62 278.22 6.82 o -2 4 2 759.25 752.54 16.05 o -1 4 2 1696.68 1734.34 36.12 o 0 4 2 2601.87 2663.22 47.77 o 1 4 2 76.97 90.93 2.50 o 2 4 2 1362.48 1409.11 29.52 o 3 4 2 94.82 76.49 3.31 o 4 4 2 383.41 374.54 13.12 o 5 4 2 1.94 0.98 0.97 o 6 4 2 1159.59 1166.81 25.07 o 7 4 2 19.71 19.88 1.66 o 8 4 2 653.30 653.69 24.29 o -7 5 2 205.33 232.59 7.77 o -6 5 2 333.16 356.43 10.76 o -5 5 2 12.83 22.64 2.07 o -4 5 2 394.37 386.37 29.82 o -3 5 2 962.67 978.17 25.73 o -2 5 2 0.35 1.27 0.81 o -1 5 2 1878.08 1979.03 35.74 o 0 5 2 555.78 574.54 10.82 o 1 5 2 486.55 501.98 11.03 o 2 5 2 66.45 58.21 2.13 o 3 5 2 806.17 769.36 23.66 o 4 5 2 58.62 54.94 2.60 o 5 5 2 57.02 65.84 2.78 o 6 5 2 293.93 285.12 7.13 o 7 5 2 49.02 56.11 3.29 o -6 6 2 1105.21 1112.71 29.93 o -5 6 2 68.95 77.44 8.11 o -4 6 2 1333.69 1288.20 41.35 o -3 6 2 93.02 94.56 3.81 o -2 6 2 2917.18 3014.41 54.32 o -1 6 2 436.67 435.94 8.50 o 0 6 2 1749.75 1831.64 33.28 o 1 6 2 687.98 682.41 12.90 o 2 6 2 2018.94 2089.03 43.73 o 3 6 2 346.00 327.29 7.78 o 4 6 2 563.96 566.03 19.27 o 5 6 2 253.92 251.39 11.53 o 6 6 2 846.11 855.19 33.20 o -5 7 2 241.76 236.70 16.31 o -4 7 2 9.20 10.84 1.89 o -3 7 2 74.31 83.91 3.77 o -2 7 2 2.95 1.39 3.02 o -1 7 2 41.06 45.61 3.16 o 0 7 2 0.18 -0.11 0.93 o 1 7 2 31.88 36.90 1.90 o 2 7 2 113.76 112.54 3.52 o 3 7 2 39.70 41.69 2.61 o 4 7 2 2.70 1.11 2.13 o 5 7 2 46.39 57.02 4.87 o -3 8 2 61.09 62.52 3.45 o -2 8 2 2374.87 2510.85 64.80 o -1 8 2 1.28 2.72 1.49 o 0 8 2 1066.15 1126.43 44.60 o 1 8 2 0.74 0.42 1.10 o 2 8 2 1310.60 1390.42 29.86 o -9 0 3 1921.81 1896.77 70.13 o -7 0 3 3226.45 3038.23 109.18 o -5 0 3 2046.21 1938.92 40.24 o -3 0 3 3759.87 3175.74 65.41 o -1 0 3 11064.08 10750.18 220.43 o 1 0 3 9022.63 9922.92 352.17 o 3 0 3 74.84 47.74 4.09 o 5 0 3 2284.82 2147.56 138.97 o 7 0 3 474.92 473.72 18.85 o 9 0 3 660.65 664.30 13.94 o -9 1 3 32.37 28.35 2.59 o -8 1 3 307.63 304.18 9.67 o -7 1 3 61.93 59.93 2.37 o -6 1 3 13.83 12.35 0.68 o -5 1 3 168.03 180.79 2.73 o -4 1 3 2237.85 2307.27 32.50 o -3 1 3 2880.43 2852.49 40.07 o -2 1 3 24.84 43.36 1.20 o -1 1 3 565.44 563.93 10.21 o 0 1 3 567.06 516.53 10.82 o 1 1 3 699.75 798.91 14.39 o 2 1 3 2258.74 2466.69 44.01 o 3 1 3 115.54 131.83 3.26 o 4 1 3 4022.31 4170.31 74.61 o 5 1 3 42.82 37.97 1.22 o 6 1 3 781.86 752.21 12.05 o 7 1 3 148.44 145.76 3.04 o 8 1 3 502.19 486.98 8.37 o 9 1 3 3.54 4.02 0.89 o -9 2 3 660.74 645.33 19.68 o -8 2 3 14.61 18.65 1.60 o -7 2 3 1707.97 1709.30 36.18 o -6 2 3 0.26 -0.37 0.73 o -5 2 3 3409.62 3383.15 60.44 o -4 2 3 38.54 46.22 1.25 o -3 2 3 3132.18 2894.00 51.71 o -2 2 3 1708.23 1818.78 32.58 o -1 2 3 782.11 671.15 12.18 o 0 2 3 1820.27 1974.03 35.26 o 1 2 3 4641.86 4113.11 81.13 o 2 2 3 2277.80 2396.21 40.60 o 3 2 3 3406.05 3402.29 57.39 o 4 2 3 1481.50 1543.06 26.54 o 5 2 3 3081.90 3083.69 59.42 o 6 2 3 823.76 825.35 14.69 o 7 2 3 263.37 257.65 6.45 o 8 2 3 605.81 583.07 14.16 o -9 3 3 5.47 7.11 1.43 o -8 3 3 120.26 123.28 3.88 o -7 3 3 407.49 409.05 9.59 o -6 3 3 283.24 262.67 6.48 o -5 3 3 111.39 114.91 3.35 o -4 3 3 214.64 177.39 4.32 o -3 3 3 291.01 265.84 5.19 o -2 3 3 1213.87 1208.66 21.84 o -1 3 3 102.84 88.71 2.34 o 0 3 3 9310.85 10091.38 179.65 o 1 3 3 7318.98 7881.16 161.95 o 2 3 3 4154.85 4216.88 86.95 o 3 3 3 709.83 729.01 20.55 o 4 3 3 2325.17 2231.82 46.56 o 5 3 3 191.39 181.90 4.76 o 6 3 3 643.16 622.27 13.88 o 7 3 3 116.46 110.71 4.21 o 8 3 3 19.67 26.81 1.93 o -8 4 3 82.52 93.51 4.20 o -7 4 3 313.30 323.16 9.85 o -6 4 3 172.72 171.09 9.52 o -5 4 3 64.75 68.30 3.23 o -4 4 3 195.56 178.18 14.99 o -3 4 3 627.77 574.41 12.42 o -2 4 3 2.95 2.04 0.70 o -1 4 3 573.91 584.39 10.85 o 0 4 3 1124.12 1155.78 21.01 o 1 4 3 1226.32 1214.29 25.45 o 2 4 3 1266.10 1303.49 27.41 o 3 4 3 1658.05 1567.90 36.62 o 4 4 3 2145.67 2116.66 44.32 o 5 4 3 426.22 419.50 12.64 o 6 4 3 337.11 341.29 13.15 o 7 4 3 548.54 557.20 12.77 o -7 5 3 74.12 90.72 4.25 o -6 5 3 1289.95 1255.92 33.31 o -5 5 3 1.61 3.42 1.37 o -4 5 3 1145.77 991.73 51.76 o -3 5 3 1186.44 1165.87 30.50 o -2 5 3 3911.25 3957.40 81.83 o -1 5 3 263.65 269.90 5.42 o 0 5 3 3637.98 3701.77 66.37 o 1 5 3 281.36 287.05 5.76 o 2 5 3 2129.40 2104.64 43.93 o 3 5 3 334.91 338.16 7.91 o 4 5 3 1542.81 1466.40 50.10 o 5 5 3 954.03 960.71 20.87 o 6 5 3 1086.25 1114.56 29.56 o 7 5 3 265.00 272.69 12.63 o -6 6 3 4.82 8.13 1.94 o -5 6 3 513.24 479.85 20.50 o -4 6 3 52.67 46.59 3.50 o -3 6 3 1.70 4.27 2.40 o -2 6 3 629.61 638.76 17.36 o -1 6 3 290.71 287.74 6.84 o 0 6 3 327.08 325.76 7.64 o 1 6 3 126.54 127.02 3.61 o 2 6 3 3.18 3.18 1.25 o 3 6 3 549.01 558.91 15.40 o 4 6 3 278.99 269.94 12.26 o 5 6 3 357.93 363.53 13.22 o 6 6 3 68.18 73.74 5.48 o -5 7 3 8.30 9.60 3.21 o -4 7 3 1084.49 1089.81 29.15 o -3 7 3 94.14 89.29 3.93 o -2 7 3 1826.52 1892.16 77.58 o -1 7 3 167.07 171.32 5.81 o 0 7 3 1079.57 1096.46 23.59 o 1 7 3 13.78 18.28 1.52 o 2 7 3 2121.11 2159.42 45.76 o 3 7 3 4.29 6.04 1.60 o 4 7 3 688.53 657.72 21.34 o -3 8 3 33.14 41.25 2.92 o -2 8 3 82.43 82.22 3.96 o -1 8 3 8.19 13.56 1.99 o 0 8 3 167.93 169.48 6.14 o 1 8 3 74.82 77.68 3.65 o 2 8 3 0.05 1.08 1.20 o -8 0 4 1552.59 1538.47 57.04 o -6 0 4 1203.18 1287.74 27.07 o -4 0 4 11178.09 11806.39 242.24 o -2 0 4 2593.04 2527.42 52.09 o 0 0 4 1598.09 1659.37 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