#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218398.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_2218398_Fobs loop_ _publ_author_name 'D\'iaz de Vivar, M. Enriqueta' 'Baggio, Sergio' 'Ib\'a\~nez, Andr\'es' 'Baggio, Ricardo' _publ_section_title ; Disodium zinc bis(sulfate) tetrahydrate (zinc astrakanite) revisited ; _journal_coeditor_code FI2061 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i30 _journal_page_last i31 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.958 _cell_angle_gamma 90.000 _cell_length_a 5.5075 _cell_length_b 8.2127 _cell_length_c 11.0559 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7602 _cod_data_source_file fi2061Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EAZn in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1411.06 1381.06 11.66 o 2 0 0 311.37 355.40 3.94 o 3 0 0 2707.82 2884.94 24.67 o 4 0 0 2320.70 2361.00 35.37 o 5 0 0 1576.79 1645.50 44.18 o 6 0 0 1661.10 1723.87 31.55 o 1 1 0 2448.40 2674.24 17.27 o 2 1 0 3618.21 3645.00 21.29 o 3 1 0 504.42 460.48 3.73 o 4 1 0 329.27 333.64 3.78 o 5 1 0 385.60 396.38 6.29 o 6 1 0 216.79 217.29 4.87 o 0 2 0 14.83 20.39 3.51 o 1 2 0 17312.19 15324.46 214.54 o 2 2 0 3327.07 3327.18 29.31 o 3 2 0 296.57 314.48 3.33 o 4 2 0 3169.83 3222.83 24.73 o 5 2 0 17.98 14.95 1.32 o 6 2 0 78.21 75.57 3.30 o 1 3 0 610.05 679.13 5.92 o 2 3 0 4818.99 4898.66 35.16 o 3 3 0 636.57 665.32 7.67 o 4 3 0 229.72 229.02 3.70 o 5 3 0 66.57 69.42 2.12 o 6 3 0 375.75 371.92 6.91 o 0 4 0 4137.32 3915.93 69.12 o 1 4 0 1316.61 1349.22 10.03 o 2 4 0 2060.24 2122.89 16.85 o 3 4 0 1341.91 1370.12 12.11 o 4 4 0 59.24 55.38 1.82 o 5 4 0 1270.72 1316.28 12.92 o 6 4 0 401.97 394.01 7.33 o 1 5 0 435.22 418.19 4.31 o 2 5 0 344.08 358.64 5.47 o 3 5 0 257.80 255.76 4.08 o 4 5 0 3.54 6.93 1.40 o 5 5 0 121.69 118.86 3.08 o 6 5 0 240.35 247.53 9.56 o 0 6 0 37.94 53.32 2.76 o 1 6 0 277.29 271.68 3.51 o 2 6 0 1653.02 1658.63 14.65 o 3 6 0 2131.72 2129.93 18.40 o 4 6 0 981.66 991.42 10.75 o 5 6 0 368.42 354.51 5.95 o 1 7 0 537.74 525.93 7.71 o 2 7 0 3.26 6.79 2.03 o 3 7 0 34.26 38.12 1.69 o 4 7 0 18.44 18.55 1.41 o 5 7 0 123.25 137.86 7.22 o 0 8 0 12.25 11.66 1.49 o 1 8 0 336.21 334.91 6.22 o 2 8 0 564.41 548.76 8.59 o 3 8 0 1083.05 1116.99 14.10 o 4 8 0 1275.90 1288.32 16.03 o 1 9 0 202.19 210.14 5.06 o 2 9 0 93.12 89.44 3.28 o 3 9 0 196.31 204.96 5.30 o 0 10 0 913.10 950.54 22.93 o 1 10 0 97.24 96.66 3.92 o 2 10 0 266.61 259.58 10.48 o -6 1 1 289.21 287.81 6.85 o -5 1 1 171.93 175.13 3.86 o -4 1 1 2408.43 2367.02 16.71 o -3 1 1 3371.28 3369.13 20.12 o -2 1 1 2361.40 2344.09 17.90 o -1 1 1 2133.57 2263.14 15.91 o 0 1 1 1222.81 1247.50 13.48 o 1 1 1 3094.67 3104.55 19.91 o 2 1 1 2650.20 2848.97 16.93 o 3 1 1 2096.39 2072.25 13.00 o 4 1 1 1179.14 1196.92 9.58 o 5 1 1 408.21 413.86 6.53 o 6 1 1 1007.53 1033.35 12.98 o -6 2 1 7.49 5.57 1.09 o -5 2 1 816.51 800.88 8.55 o -4 2 1 455.17 439.38 5.25 o -3 2 1 195.69 197.96 2.31 o -2 2 1 2945.79 3217.33 20.72 o -1 2 1 3973.41 4042.78 27.02 o 0 2 1 197.09 229.90 2.14 o 1 2 1 222.77 252.71 2.10 o 2 2 1 1551.62 1692.94 15.12 o 3 2 1 872.09 825.40 7.49 o 4 2 1 511.05 483.41 5.70 o 5 2 1 342.14 326.74 5.77 o 6 2 1 32.14 32.11 1.83 o -6 3 1 680.38 681.08 12.16 o -5 3 1 1165.48 1152.60 11.37 o -4 3 1 153.52 156.49 3.86 o -3 3 1 3220.11 3152.35 23.86 o -2 3 1 1397.25 1496.01 10.55 o -1 3 1 425.07 392.82 3.40 o 0 3 1 3469.81 3337.19 52.60 o 1 3 1 1476.00 1598.51 10.04 o 2 3 1 5203.70 5372.73 34.55 o 3 3 1 1777.52 1794.82 14.74 o 4 3 1 175.29 168.26 3.13 o 5 3 1 1361.93 1353.27 12.95 o 6 3 1 22.91 24.77 1.87 o -6 4 1 56.36 54.31 2.94 o -5 4 1 11.59 10.55 1.02 o -4 4 1 2089.31 2033.57 17.25 o -3 4 1 57.89 55.59 1.98 o -2 4 1 660.00 672.28 5.75 o -1 4 1 127.42 149.25 2.37 o 0 4 1 6149.01 6012.00 103.29 o 1 4 1 430.33 484.21 5.13 o 2 4 1 759.26 698.05 7.00 o 3 4 1 54.01 48.19 1.54 o 4 4 1 2416.51 2387.45 19.80 o 5 4 1 0.14 0.53 0.39 o 6 4 1 357.12 360.75 7.02 o -6 5 1 214.90 209.70 14.20 o -5 5 1 1254.93 1247.30 22.53 o -4 5 1 856.98 846.70 9.23 o -3 5 1 1160.77 1160.42 11.05 o -2 5 1 2019.69 1981.70 16.34 o -1 5 1 2864.90 2892.07 21.95 o 0 5 1 1731.68 1822.82 13.15 o 1 5 1 9202.54 8958.63 109.42 o 2 5 1 64.00 54.34 1.64 o 3 5 1 263.55 269.98 4.23 o 4 5 1 2226.38 2204.46 19.04 o 5 5 1 3.60 4.92 1.01 o -5 6 1 1283.94 1286.22 15.33 o -4 6 1 200.98 185.63 4.40 o -3 6 1 220.18 197.94 4.31 o -2 6 1 3.44 3.19 0.68 o -1 6 1 4909.33 4848.71 35.68 o 0 6 1 768.82 780.13 6.98 o 1 6 1 25.41 17.81 1.07 o 2 6 1 263.55 245.73 4.04 o 3 6 1 1813.81 1800.49 16.17 o 4 6 1 149.07 146.67 3.43 o 5 6 1 3.63 2.47 0.84 o -5 7 1 96.43 96.19 4.09 o -4 7 1 164.96 154.99 4.21 o -3 7 1 1915.92 1876.31 41.34 o -2 7 1 446.91 433.81 7.01 o -1 7 1 1380.16 1402.95 15.14 o 0 7 1 3858.74 3885.32 29.78 o 1 7 1 38.36 37.57 2.65 o 2 7 1 4130.72 4159.48 32.56 o 3 7 1 834.74 808.04 9.42 o 4 7 1 4.25 4.70 0.68 o -4 8 1 106.81 98.56 3.47 o -3 8 1 3.45 3.50 0.77 o -2 8 1 25.67 23.75 1.80 o -1 8 1 1358.80 1410.70 15.83 o 0 8 1 850.17 854.79 11.04 o 1 8 1 266.26 253.59 5.32 o 2 8 1 304.43 285.29 4.99 o 3 8 1 213.73 210.66 4.41 o 4 8 1 482.33 482.72 7.47 o -3 9 1 11.26 11.46 1.37 o -2 9 1 1458.53 1487.61 17.44 o -1 9 1 222.22 225.22 5.22 o 0 9 1 668.82 691.79 12.62 o 1 9 1 2119.28 2183.74 22.89 o 2 9 1 33.60 33.21 2.10 o 3 9 1 662.25 678.15 10.65 o -2 10 1 121.65 122.31 4.96 o -1 10 1 22.52 22.74 2.34 o 0 10 1 168.22 167.66 5.80 o 1 10 1 4.59 6.65 1.54 o -6 0 2 3510.60 3591.64 56.22 o -5 0 2 1032.95 969.57 18.92 o -4 0 2 2227.90 2254.96 24.35 o -3 0 2 24.29 36.39 1.40 o -2 0 2 1042.38 963.56 10.72 o -1 0 2 9629.18 8956.16 231.01 o 0 0 2 2223.00 2341.75 24.33 o 1 0 2 1277.55 1359.50 11.79 o 2 0 2 7297.63 6698.07 54.46 o 3 0 2 2477.56 2557.00 23.09 o 4 0 2 3817.89 3855.45 41.57 o 5 0 2 906.84 954.88 13.99 o 6 0 2 139.86 143.10 6.93 o -6 1 2 55.09 61.99 2.98 o -5 1 2 52.36 46.18 2.28 o -4 1 2 880.80 893.41 9.49 o -3 1 2 4392.34 4496.76 31.61 o -2 1 2 245.08 303.00 4.15 o -1 1 2 2174.10 2283.69 14.60 o 0 1 2 3979.74 3983.66 36.09 o 1 1 2 6792.60 6569.42 41.36 o 2 1 2 21.54 18.34 0.63 o 3 1 2 1661.24 1749.84 11.32 o 4 1 2 515.74 525.44 5.31 o 5 1 2 754.76 745.75 10.17 o 6 1 2 47.08 42.65 2.17 o -6 2 2 404.88 376.71 8.02 o -5 2 2 3481.92 3557.18 31.32 o -4 2 2 1272.90 1217.49 12.31 o -3 2 2 976.00 939.30 7.96 o -2 2 2 547.46 481.49 3.94 o -1 2 2 1430.48 1413.22 8.73 o 0 2 2 3436.62 3494.32 34.26 o 1 2 2 5372.74 4973.90 28.83 o 2 2 2 3602.49 3695.92 24.16 o 3 2 2 8974.40 8967.00 56.77 o 4 2 2 475.27 475.79 5.74 o 5 2 2 16.98 14.20 1.35 o 6 2 2 538.72 558.23 8.82 o -6 3 2 3.68 5.83 1.97 o -5 3 2 116.42 109.61 2.98 o -4 3 2 1097.52 1104.05 11.69 o -3 3 2 207.09 211.78 3.57 o -2 3 2 204.64 193.07 2.53 o -1 3 2 966.71 1069.72 7.72 o 0 3 2 7.45 0.86 1.17 o 1 3 2 3140.82 3350.68 20.77 o 2 3 2 1208.21 1265.30 10.44 o 3 3 2 240.10 244.11 3.61 o 4 3 2 956.86 941.15 9.45 o 5 3 2 122.30 117.91 2.89 o 6 3 2 158.72 153.57 4.30 o -6 4 2 871.47 893.00 11.65 o -5 4 2 274.24 251.82 4.95 o -4 4 2 883.40 891.28 10.91 o -3 4 2 1159.39 1218.72 12.51 o -2 4 2 1261.79 1252.73 10.43 o -1 4 2 3863.61 3773.10 44.16 o 0 4 2 177.00 142.40 2.04 o 1 4 2 2252.48 2370.94 14.80 o 2 4 2 3404.96 3454.29 26.10 o 3 4 2 5.46 7.56 1.46 o 4 4 2 1823.10 1834.61 16.14 o 5 4 2 1216.58 1215.71 12.39 o 6 4 2 4.27 4.81 0.97 o -6 5 2 23.79 22.27 2.15 o -5 5 2 0.16 1.18 0.64 o -4 5 2 187.85 171.53 4.02 o -3 5 2 0.28 1.23 0.71 o -2 5 2 117.33 120.87 2.88 o -1 5 2 171.65 193.99 3.06 o 0 5 2 362.03 360.04 3.87 o 1 5 2 283.86 282.60 3.33 o 2 5 2 465.02 465.75 5.65 o 3 5 2 7.62 5.12 0.81 o 4 5 2 1.30 2.04 0.48 o 5 5 2 256.10 256.00 4.81 o -5 6 2 228.56 230.00 5.24 o -4 6 2 538.98 533.69 8.09 o -3 6 2 1969.33 1940.29 19.41 o -2 6 2 2867.51 2847.33 26.13 o -1 6 2 442.29 461.45 5.61 o 0 6 2 1426.10 1482.62 11.49 o 1 6 2 1143.26 1122.63 10.69 o 2 6 2 178.37 170.34 3.30 o 3 6 2 841.95 860.69 9.45 o 4 6 2 118.16 107.75 2.93 o 5 6 2 218.50 207.35 4.44 o -5 7 2 13.94 11.51 4.43 o -4 7 2 308.48 293.77 6.02 o -3 7 2 4.45 5.23 0.97 o -2 7 2 19.78 19.51 1.55 o -1 7 2 20.97 23.11 1.27 o 0 7 2 176.78 185.60 3.47 o 1 7 2 0.02 1.68 0.63 o 2 7 2 10.96 12.68 1.11 o 3 7 2 69.46 60.51 2.16 o 4 7 2 154.33 142.30 3.57 o -4 8 2 565.41 585.85 9.57 o -3 8 2 878.92 890.58 12.10 o -2 8 2 1313.44 1345.62 15.66 o -1 8 2 1159.19 1172.67 13.82 o 0 8 2 828.59 852.93 11.08 o 1 8 2 325.50 329.37 6.25 o 2 8 2 161.07 151.75 3.52 o 3 8 2 294.28 284.22 5.25 o 4 8 2 79.57 76.84 3.70 o -3 9 2 276.33 270.17 8.31 o -2 9 2 0.70 1.74 0.54 o -1 9 2 187.19 185.28 4.64 o 0 9 2 2.01 2.50 0.74 o 1 9 2 418.43 413.51 7.50 o 2 9 2 1.65 2.30 0.79 o 3 9 2 82.19 74.51 3.60 o -2 10 2 116.98 120.20 5.75 o -1 10 2 1806.96 1832.60 29.77 o 0 10 2 530.24 535.01 11.25 o 1 10 2 23.92 24.66 2.40 o -6 1 3 137.27 140.21 4.47 o -5 1 3 267.24 253.07 4.43 o -4 1 3 1049.86 1038.69 9.04 o -3 1 3 3978.33 4036.73 29.83 o -2 1 3 1787.29 1655.61 12.32 o -1 1 3 2637.72 2704.42 20.77 o 0 1 3 4816.87 4802.34 33.00 o 1 1 3 622.61 603.70 4.66 o 2 1 3 2267.25 2328.43 14.30 o 3 1 3 1018.01 998.46 8.09 o 4 1 3 16.18 16.42 1.05 o 5 1 3 1223.83 1270.04 14.29 o 6 1 3 1002.04 1015.90 14.66 o -6 2 3 93.19 86.59 5.72 o -5 2 3 180.77 162.24 3.54 o -4 2 3 6.30 7.58 1.06 o -3 2 3 55.65 43.30 1.22 o -2 2 3 272.80 280.07 2.73 o -1 2 3 540.12 529.12 4.23 o 0 2 3 122.31 135.53 1.65 o 1 2 3 929.42 827.43 5.71 o 2 2 3 664.14 680.08 5.04 o 3 2 3 678.80 687.56 6.80 o 4 2 3 0.32 0.42 0.32 o 5 2 3 1163.99 1146.55 13.42 o 6 2 3 14.64 14.24 1.49 o -6 3 3 444.99 419.26 8.66 o -5 3 3 491.66 482.64 7.03 o -4 3 3 2688.36 2734.74 24.49 o -3 3 3 689.34 681.77 6.44 o -2 3 3 2617.32 2751.26 18.12 o -1 3 3 1400.89 1287.03 9.19 o 0 3 3 7.79 14.52 1.74 o 1 3 3 7221.21 7120.89 41.06 o 2 3 3 1238.57 1212.07 9.34 o 3 3 3 104.17 107.45 2.32 o 4 3 3 3153.93 3140.30 24.88 o 5 3 3 96.21 94.37 3.25 o 6 3 3 157.26 154.94 4.61 o -6 4 3 674.42 686.09 9.74 o -5 4 3 93.14 83.74 2.73 o -4 4 3 870.41 843.51 9.97 o -3 4 3 136.86 151.31 3.20 o -2 4 3 1395.16 1418.68 11.68 o -1 4 3 207.10 213.86 2.55 o 0 4 3 839.75 832.91 6.21 o 1 4 3 180.20 187.17 2.84 o 2 4 3 2028.33 2099.47 17.00 o 3 4 3 60.83 52.00 1.70 o 4 4 3 605.85 577.16 7.11 o 5 4 3 1.40 3.01 0.61 o -6 5 3 512.01 525.31 8.56 o -5 5 3 2196.58 2202.23 22.07 o -4 5 3 6.28 6.69 0.95 o -3 5 3 1575.74 1568.23 15.83 o -2 5 3 2509.89 2473.96 21.18 o -1 5 3 181.62 176.95 2.95 o 0 5 3 2320.17 2408.69 15.48 o 1 5 3 7.72 11.62 0.61 o 2 5 3 282.56 291.60 4.43 o 3 5 3 4451.28 4418.99 33.82 o 4 5 3 652.18 629.45 7.83 o 5 5 3 1153.90 1198.12 12.78 o -5 6 3 72.31 69.15 2.74 o -4 6 3 111.67 104.92 3.21 o -3 6 3 1108.02 1098.16 12.59 o -2 6 3 176.67 175.19 3.95 o -1 6 3 187.02 186.02 3.27 o 0 6 3 660.15 651.65 6.23 o 1 6 3 1161.00 1173.30 11.13 o 2 6 3 34.59 25.66 1.35 o 3 6 3 205.21 217.58 4.20 o 4 6 3 46.34 38.75 1.76 o 5 6 3 542.92 570.05 8.34 o -5 7 3 177.42 170.37 5.57 o -4 7 3 2562.86 2581.60 25.75 o -3 7 3 451.99 437.90 7.28 o -2 7 3 5.83 4.54 0.84 o -1 7 3 1421.30 1445.55 13.25 o 0 7 3 4.57 7.09 2.31 o 1 7 3 596.55 621.58 7.44 o 2 7 3 2424.79 2402.70 20.62 o 3 7 3 466.69 449.04 6.58 o 4 7 3 1386.79 1451.98 17.05 o -4 8 3 2.97 2.70 0.70 o -3 8 3 48.19 42.70 2.21 o -2 8 3 950.08 952.36 12.21 o -1 8 3 139.41 145.00 3.83 o 0 8 3 247.64 240.83 5.14 o 1 8 3 171.61 169.94 4.35 o 2 8 3 170.75 173.69 3.83 o 3 8 3 298.99 307.25 5.54 o 4 8 3 5.10 7.74 1.64 o -3 9 3 251.92 239.21 8.41 o -2 9 3 843.59 867.97 12.08 o -1 9 3 176.14 166.11 4.40 o 0 9 3 810.61 844.03 11.55 o 1 9 3 196.73 182.93 4.78 o 2 9 3 190.21 184.46 4.94 o 3 9 3 1141.98 1236.36 19.10 o -2 10 3 126.99 123.93 12.57 o -1 10 3 195.57 195.16 8.55 o 0 10 3 1.19 1.60 0.59 o 1 10 3 2.94 2.77 0.75 o -7 0 4 1155.72 1187.41 24.64 o -6 0 4 104.83 89.37 3.45 o -5 0 4 5.30 8.55 1.71 o -4 0 4 6837.27 6812.96 67.38 o -3 0 4 1517.72 1504.74 16.67 o -2 0 4 9003.27 8379.30 68.01 o -1 0 4 16821.49 14980.85 433.98 o 0 0 4 4659.18 4712.14 38.99 o 1 0 4 1035.66 1202.00 11.07 o 2 0 4 443.11 440.88 5.28 o 3 0 4 1939.64 1929.18 17.86 o 4 0 4 6643.84 6730.34 69.92 o 5 0 4 592.92 585.90 10.34 o 6 0 4 488.91 477.52 13.91 o -7 1 4 179.11 171.63 7.54 o -6 1 4 72.28 68.76 6.77 o -5 1 4 296.56 290.05 4.81 o -4 1 4 25.28 28.47 1.05 o -3 1 4 928.83 865.67 7.48 o -2 1 4 65.95 54.57 1.05 o -1 1 4 17.71 37.80 0.81 o 0 1 4 0.06 3.67 0.34 o 1 1 4 155.56 143.92 1.63 o 2 1 4 10.91 15.98 0.72 o 3 1 4 5.73 4.31 0.48 o 4 1 4 105.12 97.09 2.36 o 5 1 4 19.67 19.76 1.55 o 6 1 4 65.20 68.92 6.13 o -6 2 4 372.09 373.29 7.81 o -5 2 4 2477.82 2415.53 22.42 o -4 2 4 550.96 523.46 6.64 o -3 2 4 5706.33 5731.32 36.34 o -2 2 4 3025.57 3186.27 27.78 o -1 2 4 211.41 208.61 2.09 o 0 2 4 2500.31 2355.20 14.39 o 1 2 4 5.42 4.38 0.39 o 2 2 4 1023.49 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