#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224260.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_2224260_Fobs loop_ _publ_author_name 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; Hexaaquazinc(II) bis(4-hydroxybenzenesulfonate) dihydrate ; _journal_coeditor_code HB5229 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1633 _journal_volume 65 _journal_year 2009 _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 94.340 _cell_angle_gamma 90.000 _cell_length_a 11.7957 _cell_length_b 7.2590 _cell_length_c 25.3992 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hb5229Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.46 _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 2 0 0 19212.22 20504.94 293.80 o 3 0 0 412.25 390.36 18.07 o 4 0 0 1232.75 1404.28 25.66 o 5 0 0 1578.16 1479.37 48.10 o 6 0 0 10685.23 11164.35 141.58 o 7 0 0 42.90 44.71 8.91 o 8 0 0 6562.79 6515.45 89.26 o 9 0 0 19.94 7.21 10.96 o 10 0 0 2713.18 2703.95 70.78 o 11 0 0 329.85 370.26 25.66 o 12 0 0 2801.86 2872.51 119.87 o 13 0 0 85.73 120.99 22.47 o 14 0 0 11.98 -4.85 19.30 o 15 0 0 145.77 121.75 33.81 o 1 1 0 242.51 262.26 5.91 o 2 1 0 15511.00 15601.92 163.81 o 3 1 0 15.69 12.25 5.98 o 4 1 0 19505.98 20385.47 195.30 o 5 1 0 62.21 53.74 7.87 o 6 1 0 120.49 129.16 11.50 o 7 1 0 1.86 8.16 8.48 o 8 1 0 119.96 143.64 12.16 o 9 1 0 230.22 234.97 14.92 o 10 1 0 256.70 245.59 15.54 o 11 1 0 48.27 45.81 14.15 o 12 1 0 35.91 9.68 10.84 o 13 1 0 2.81 -5.31 11.40 o 14 1 0 5.37 22.88 13.01 o 15 1 0 23.59 20.93 21.49 o 0 2 0 21434.71 19870.34 356.59 o 1 2 0 272.24 275.56 15.05 o 2 2 0 46726.56 46612.01 612.24 o 3 2 0 2849.51 2821.11 30.19 o 4 2 0 61.79 60.56 7.76 o 5 2 0 264.88 268.69 10.79 o 6 2 0 1895.83 1814.64 22.30 o 7 2 0 205.91 209.60 16.96 o 8 2 0 3259.39 3295.72 45.13 o 9 2 0 461.04 492.88 17.99 o 10 2 0 2088.71 2161.56 34.72 o 11 2 0 132.93 153.41 15.01 o 12 2 0 475.22 453.79 18.77 o 13 2 0 47.96 19.23 11.88 o 14 2 0 278.77 310.12 41.88 o 1 3 0 73.95 82.08 11.42 o 2 3 0 7860.29 7776.24 117.12 o 3 3 0 277.01 265.38 15.07 o 4 3 0 1578.58 1695.24 27.55 o 5 3 0 64.54 63.74 10.14 o 6 3 0 992.82 993.82 22.48 o 7 3 0 775.91 741.43 19.29 o 8 3 0 518.38 573.05 23.10 o 9 3 0 33.00 38.60 14.08 o 10 3 0 18.23 31.13 10.96 o 11 3 0 109.54 109.07 13.41 o 12 3 0 169.43 147.58 17.41 o 13 3 0 20.78 10.85 10.94 o 14 3 0 5.03 -14.02 26.34 o 0 4 0 595.91 361.68 26.27 o 1 4 0 105.15 98.46 15.41 o 2 4 0 5520.68 5325.00 63.69 o 3 4 0 294.13 297.89 14.83 o 4 4 0 9081.02 8864.35 109.01 o 5 4 0 689.20 703.94 19.56 o 6 4 0 2031.48 2001.76 34.37 o 7 4 0 197.96 205.77 17.36 o 8 4 0 1177.21 1236.92 31.36 o 9 4 0 0.91 3.93 10.47 o 10 4 0 885.55 941.69 24.43 o 11 4 0 6.09 3.84 11.16 o 12 4 0 1206.71 1121.40 79.63 o 13 4 0 13.55 8.87 20.99 o 1 5 0 345.30 349.27 25.06 o 2 5 0 568.62 595.45 24.40 o 3 5 0 550.79 529.29 29.38 o 4 5 0 3390.88 3391.32 54.71 o 5 5 0 126.67 136.08 19.60 o 6 5 0 1293.98 1257.99 30.40 o 7 5 0 5.24 -1.61 22.38 o 8 5 0 903.42 972.84 32.96 o 9 5 0 39.08 39.17 17.12 o 10 5 0 137.70 143.72 21.02 o 11 5 0 86.54 84.29 17.86 o 12 5 0 195.90 104.77 33.23 o 0 6 0 1467.58 1389.68 60.63 o 1 6 0 1.12 -1.26 15.97 o 2 6 0 557.02 549.48 28.52 o 3 6 0 0.26 -6.51 17.13 o 4 6 0 2260.66 2222.36 51.29 o 5 6 0 13.24 6.32 16.42 o 6 6 0 5988.83 5956.39 91.42 o 7 6 0 91.26 114.99 20.62 o 8 6 0 558.43 519.00 100.56 o 9 6 0 3.43 -11.92 17.62 o 10 6 0 35.70 43.06 21.65 o 11 6 0 1.28 8.81 16.53 o 1 7 0 0.63 20.59 18.59 o 2 7 0 1642.16 1547.81 46.97 o 3 7 0 201.95 203.05 27.62 o 4 7 0 27.93 10.14 18.19 o 5 7 0 225.33 224.13 23.52 o 6 7 0 103.86 131.72 26.75 o 7 7 0 19.79 35.99 18.55 o 8 7 0 0.11 -8.58 23.47 o 9 7 0 13.80 35.09 22.73 o 10 7 0 44.89 70.81 25.46 o 0 8 0 9.20 75.75 54.64 o 1 8 0 19.32 35.26 22.87 o 2 8 0 1139.15 1136.29 49.81 o 3 8 0 5.14 27.79 24.80 o 4 8 0 1000.30 1118.58 45.27 o 5 8 0 32.78 15.18 19.72 o 6 8 0 2658.16 2553.53 80.04 o 7 8 0 29.11 -5.73 22.07 o 8 8 0 831.04 820.06 47.62 o 1 9 0 13.82 34.45 26.34 o 2 9 0 89.58 89.30 35.09 o 3 9 0 19.16 41.01 26.75 o 4 9 0 13.68 11.39 24.11 o -15 1 1 89.69 68.80 21.86 o -14 1 1 1004.71 992.37 54.27 o -13 1 1 8.55 17.55 10.46 o -12 1 1 2037.16 2177.28 33.00 o -11 1 1 74.35 60.58 13.81 o -10 1 1 204.46 227.32 21.52 o -9 1 1 3.99 4.99 13.05 o -8 1 1 117.17 160.56 14.53 o -7 1 1 179.72 177.39 10.13 o -6 1 1 3762.91 3601.42 39.65 o -5 1 1 74.33 69.91 6.95 o -4 1 1 32939.17 33443.62 484.05 o -3 1 1 315.60 311.50 12.31 o -2 1 1 90875.42 84052.30 1169.26 o -1 1 1 17.88 20.04 3.43 o 1 1 1 2.63 10.72 4.39 o 2 1 1 11800.49 11741.57 96.89 o 3 1 1 1384.09 1317.68 18.05 o 4 1 1 6792.25 6894.45 64.90 o 5 1 1 121.69 126.94 8.60 o 6 1 1 7288.07 6758.69 74.32 o 7 1 1 655.17 687.76 19.68 o 8 1 1 3147.24 3114.06 42.74 o 9 1 1 491.64 519.89 17.03 o 10 1 1 365.88 365.73 17.90 o 11 1 1 24.09 27.61 11.10 o 12 1 1 615.24 594.83 26.21 o 13 1 1 18.28 32.45 10.76 o 14 1 1 1355.39 1318.45 48.59 o 15 1 1 12.68 42.94 26.51 o -14 2 1 256.18 256.32 56.10 o -13 2 1 26.89 16.24 10.71 o -12 2 1 312.45 316.62 29.81 o -11 2 1 56.49 54.55 16.03 o -10 2 1 25.30 14.99 8.05 o -9 2 1 183.48 193.18 12.05 o -8 2 1 3136.36 3103.03 35.97 o -7 2 1 52.38 59.75 7.56 o -6 2 1 58.23 50.33 6.33 o -5 2 1 0.28 -7.52 7.52 o -4 2 1 5776.22 5941.33 51.81 o -3 2 1 30.49 41.34 7.24 o -2 2 1 186.40 192.71 9.93 o -1 2 1 64.87 65.56 10.46 o 0 2 1 59975.93 57979.21 934.55 o 1 2 1 94.85 96.25 11.29 o 2 2 1 294.40 268.74 12.83 o 3 2 1 31.88 21.38 7.47 o 4 2 1 876.52 780.05 16.42 o 5 2 1 272.64 273.62 11.39 o 6 2 1 67.70 74.00 7.28 o 7 2 1 3.53 4.28 7.21 o 8 2 1 2690.10 2722.07 35.81 o 9 2 1 6.67 11.84 9.64 o 10 2 1 297.98 294.16 13.89 o 11 2 1 11.03 12.58 10.59 o 12 2 1 65.56 68.98 15.14 o 13 2 1 13.42 31.76 11.84 o 14 2 1 258.19 233.87 34.76 o -14 3 1 429.38 337.21 96.28 o -13 3 1 0.43 -7.89 11.14 o -12 3 1 699.11 689.38 28.94 o -11 3 1 140.28 146.75 17.12 o -10 3 1 2067.32 2068.94 34.53 o -9 3 1 28.70 19.33 11.70 o -8 3 1 1978.52 2019.71 35.82 o -7 3 1 436.17 417.31 16.66 o -6 3 1 4003.68 3796.81 45.71 o -5 3 1 12.92 12.77 7.34 o -4 3 1 44104.12 44101.88 554.23 o -3 3 1 378.96 412.42 13.65 o -2 3 1 1323.17 1113.16 20.49 o -1 3 1 583.25 562.92 18.97 o 0 3 1 2798.36 2851.33 45.77 o 1 3 1 265.94 270.63 15.98 o 2 3 1 30397.73 31054.38 387.57 o 3 3 1 493.60 522.54 14.81 o 4 3 1 1308.85 1219.52 20.34 o 5 3 1 255.33 287.27 11.36 o 6 3 1 4034.57 4110.92 55.81 o 7 3 1 349.70 348.79 19.53 o 8 3 1 4417.02 4440.98 53.79 o 9 3 1 0.59 6.88 10.62 o 10 3 1 1847.75 1840.96 37.27 o 11 3 1 26.86 21.45 10.89 o 12 3 1 74.16 73.20 13.70 o 13 3 1 0.02 -14.67 15.77 o 14 3 1 428.95 392.06 103.50 o -13 4 1 51.84 25.96 21.93 o -12 4 1 16.38 23.92 11.03 o -11 4 1 70.88 86.07 14.42 o -10 4 1 525.09 532.80 20.63 o -9 4 1 556.23 573.98 17.94 o -8 4 1 111.53 107.72 16.77 o -7 4 1 439.98 485.60 28.54 o -6 4 1 3828.24 3893.47 55.98 o -5 4 1 290.03 317.71 20.20 o -4 4 1 36.50 37.31 18.98 o -3 4 1 28.35 24.18 11.29 o -2 4 1 24393.44 24476.05 318.40 o -1 4 1 110.95 109.32 16.52 o 0 4 1 129.96 87.57 14.28 o 1 4 1 875.13 882.90 27.62 o 2 4 1 2452.56 2543.90 38.34 o 3 4 1 91.04 94.70 15.96 o 4 4 1 4672.21 4790.65 59.38 o 5 4 1 570.79 552.27 20.48 o 6 4 1 28.13 49.19 16.84 o 7 4 1 27.42 19.52 13.50 o 8 4 1 1110.23 1129.62 27.80 o 9 4 1 97.83 105.77 13.18 o 10 4 1 450.97 472.58 23.62 o 11 4 1 0.17 1.35 13.90 o 12 4 1 678.07 740.00 29.73 o 13 4 1 24.27 15.58 13.62 o -12 5 1 251.74 133.10 43.30 o -11 5 1 18.64 13.66 11.76 o -10 5 1 1293.67 1227.01 30.08 o -9 5 1 25.15 27.81 15.78 o -8 5 1 4316.59 4372.22 74.14 o -7 5 1 0.53 -4.37 13.34 o -6 5 1 5390.33 5367.08 86.25 o -5 5 1 66.35 68.19 15.07 o -4 5 1 528.36 467.52 27.50 o -3 5 1 516.10 520.27 24.35 o -2 5 1 2206.16 2038.91 38.38 o -1 5 1 323.41 316.76 24.32 o 0 5 1 4262.76 4285.95 70.13 o 1 5 1 492.57 482.15 25.26 o 2 5 1 10465.48 10541.62 137.02 o 3 5 1 1.12 28.52 13.88 o 4 5 1 6902.84 6793.00 98.02 o 5 5 1 0.02 8.73 16.44 o 6 5 1 123.15 143.15 16.25 o 7 5 1 12.15 21.93 17.32 o 8 5 1 2388.68 2327.08 50.25 o 9 5 1 22.20 27.88 20.63 o 10 5 1 1665.48 1665.61 39.29 o 11 5 1 114.20 75.00 21.03 o 12 5 1 318.31 292.14 60.85 o -11 6 1 0.01 -3.89 17.76 o -10 6 1 35.73 51.78 23.60 o -9 6 1 17.22 9.00 21.87 o -8 6 1 58.98 82.45 23.93 o -7 6 1 170.36 153.72 22.71 o -6 6 1 1334.40 1308.62 34.72 o -5 6 1 14.29 2.25 18.48 o -4 6 1 59.03 83.54 18.97 o -3 6 1 1.52 -5.76 14.21 o -2 6 1 844.17 779.71 32.65 o -1 6 1 0.37 6.52 16.52 o 0 6 1 1495.39 1424.56 44.43 o 1 6 1 449.97 466.06 41.73 o 2 6 1 1331.74 1239.55 38.09 o 3 6 1 395.51 388.30 25.07 o 4 6 1 484.97 488.40 31.49 o 5 6 1 64.08 47.30 17.54 o 6 6 1 600.55 653.35 30.05 o 7 6 1 54.89 96.39 18.63 o 8 6 1 132.43 115.18 32.28 o 9 6 1 34.32 31.65 23.35 o 10 6 1 17.66 15.54 18.92 o 11 6 1 10.30 -1.11 17.00 o -10 7 1 924.54 872.02 44.76 o -9 7 1 43.57 92.46 30.70 o -8 7 1 2042.91 1956.30 50.49 o -7 7 1 12.29 3.88 15.86 o -6 7 1 647.29 722.13 31.58 o -5 7 1 33.58 46.64 19.18 o -4 7 1 75.28 99.18 24.33 o -3 7 1 235.06 204.59 25.59 o -2 7 1 715.10 717.98 34.16 o -1 7 1 89.38 97.75 21.00 o 0 7 1 1611.01 1643.94 54.69 o 1 7 1 0.12 19.04 19.91 o 2 7 1 3373.17 3592.89 89.13 o 3 7 1 116.84 90.47 22.19 o 4 7 1 3738.23 3718.20 78.54 o 5 7 1 7.44 29.14 22.50 o 6 7 1 750.03 800.01 39.80 o 7 7 1 50.50 38.25 23.88 o 8 7 1 266.70 254.13 32.95 o 9 7 1 0.02 11.27 22.86 o 10 7 1 1243.91 1361.90 57.92 o -8 8 1 49.83 83.80 40.30 o -7 8 1 1.64 -13.67 20.97 o -6 8 1 316.94 298.93 30.40 o -5 8 1 8.56 -20.11 20.11 o -4 8 1 15.41 28.43 23.60 o -3 8 1 29.62 31.71 20.74 o -2 8 1 339.20 379.40 31.45 o -1 8 1 194.11 226.00 32.56 o 0 8 1 0.27 -9.31 25.58 o 1 8 1 31.34 52.06 23.83 o 2 8 1 16.76 14.06 19.65 o 3 8 1 1.71 -8.05 21.36 o 4 8 1 0.05 -2.59 21.60 o 5 8 1 0.37 -5.07 26.36 o 6 8 1 37.40 74.39 31.98 o 7 8 1 6.92 25.50 25.18 o 8 8 1 289.99 243.62 59.41 o -4 9 1 98.75 70.04 26.37 o -3 9 1 34.94 37.11 30.55 o -2 9 1 81.51 63.96 28.97 o -1 9 1 11.06 23.61 24.87 o 0 9 1 555.07 625.45 41.92 o 1 9 1 24.30 -31.81 31.81 o 2 9 1 1804.78 1860.70 65.04 o 3 9 1 1.03 9.20 22.92 o 4 9 1 491.17 480.91 41.23 o -15 0 2 104.56 186.54 51.83 o -14 0 2 1584.15 1541.74 143.35 o -13 0 2 0.09 3.63 22.68 o -12 0 2 682.61 738.15 32.42 o -11 0 2 388.26 420.92 24.38 o -10 0 2 1406.68 1301.71 53.96 o -9 0 2 2.85 11.14 8.57 o -8 0 2 16882.08 16823.72 238.66 o -7 0 2 32.90 40.70 7.50 o -6 0 2 55933.93 60067.34 1110.38 o -5 0 2 889.22 841.31 20.55 o -4 0 2 373.92 336.76 10.82 o -3 0 2 214.02 212.73 21.46 o -2 0 2 2999.84 2885.34 26.83 o 2 0 2 60181.79 59756.38 1407.19 o 3 0 2 484.79 478.83 16.13 o 4 0 2 44.95 69.55 10.66 o 5 0 2 2309.68 2265.68 40.63 o 6 0 2 1756.72 1662.52 26.86 o 7 0 2 623.66 614.18 16.77 o 8 0 2 258.57 267.82 24.91 o 9 0 2 104.05 100.87 13.38 o 10 0 2 4703.02 4945.85 105.76 o 11 0 2 14.33 11.06 19.89 o 12 0 2 5511.75 5623.43 129.11 o 13 0 2 5.83 3.93 17.67 o 14 0 2 1545.43 1627.54 65.27 o 15 0 2 1.92 -18.98 28.34 o -15 1 2 39.34 43.10 56.55 o -14 1 2 68.92 47.57 23.89 o -13 1 2 31.12 38.77 9.48 o -12 1 2 0.66 -9.24 9.24 o -11 1 2 14.95 15.02 7.37 o -10 1 2 151.04 159.82 20.78 o -9 1 2 365.52 404.42 16.21 o -8 1 2 644.21 707.84 15.33 o -7 1 2 332.47 335.30 10.26 o -6 1 2 2092.73 2250.98 28.82 o -5 1 2 14.15 13.29 4.15 o -4 1 2 1323.60 1310.94 15.92 o -3 1 2 63.66 77.93 9.21 o -2 1 2 1403.64 1443.45 13.72 o -1 1 2 13.18 21.48 4.19 o 0 1 2 935.60 966.40 18.69 o 1 1 2 4.20 3.89 5.38 o 2 1 2 10897.41 10961.23 97.97 o 3 1 2 849.59 818.39 13.99 o 4 1 2 4598.62 4793.35 45.78 o 5 1 2 924.91 839.04 25.10 o 6 1 2 98.34 106.19 10.76 o 7 1 2 11.35 11.87 7.75 o 8 1 2 329.96 316.86 15.64 o 9 1 2 1.14 15.76 14.42 o 10 1 2 873.46 849.40 23.04 o 11 1 2 97.72 92.60 13.46 o 12 1 2 6.88 18.84 14.54 o 13 1 2 0.00 25.96 12.40 o 14 1 2 0.28 -3.71 12.37 o 15 1 2 12.36 6.40 14.01 o -14 2 2 294.61 338.96 30.06 o -13 2 2 47.72 40.37 11.99 o -12 2 2 686.02 649.09 17.56 o -11 2 2 129.99 133.23 10.24 o -10 2 2 860.55 891.47 21.22 o -9 2 2 16.01 13.38 7.09 o -8 2 2 8832.29 8993.15 100.92 o -7 2 2 7.85 1.53 9.19 o -6 2 2 13769.74 14132.72 145.62 o -5 2 2 352.43 341.40 14.72 o -4 2 2 4702.13 4839.98 40.82 o -3 2 2 6788.87 6655.15 57.56 o -2 2 2 2615.43 2406.54 25.20 o -1 2 2 160.80 165.49 10.31 o 0 2 2 14027.58 13399.77 158.16 o 1 2 2 199.38 192.70 14.13 o 2 2 2 495.95 661.88 14.07 o 3 2 2 1801.43 1762.51 19.30 o 4 2 2 6557.71 6083.41 61.96 o 5 2 2 55.91 66.00 8.18 o 6 2 2 2047.35 2006.66 24.71 o 7 2 2 94.57 99.14 9.69 o 8 2 2 1150.59 1103.06 24.13 o 9 2 2 190.73 235.34 16.50 o 10 2 2 454.54 462.52 21.56 o 11 2 2 28.11 51.10 13.83 o 12 2 2 3268.94 3282.86 53.58 o 13 2 2 12.05 9.43 12.06 o 14 2 2 1077.12 1030.01 30.27 o -14 3 2 3.72 21.77 19.89 o -13 3 2 22.59 26.44 23.36 o -12 3 2 59.63 9.87 10.57 o -11 3 2 23.96 20.28 13.16 o -10 3 2 1112.41 1065.15 23.30 o -9 3 2 60.30 60.98 10.08 o -8 3 2 518.67 525.55 19.46 o -7 3 2 343.83 368.04 15.56 o -6 3 2 1973.86 1929.52 29.83 o -5 3 2 1.22 2.81 7.39 o -4 3 2 3960.99 4146.56 44.80 o -3 3 2 214.64 212.96 11.02 o -2 3 2 1303.40 1441.04 30.79 o -1 3 2 63.65 61.22 13.15 o 0 3 2 17461.06 16782.69 297.28 o 1 3 2 34.54 41.46 11.77 o 2 3 2 11281.32 11828.47 151.93 o 3 3 2 146.90 147.07 10.54 o 4 3 2 367.15 450.88 14.29 o 5 3 2 61.68 58.68 9.43 o 6 3 2 737.22 685.12 20.93 o 7 3 2 334.47 350.46 15.28 o 8 3 2 437.43 488.30 16.96 o 9 3 2 216.29 198.75 15.83 o 10 3 2 1309.05 1382.61 30.90 o 11 3 2 12.96 14.27 14.94 o 12 3 2 182.01 178.04 17.18 o 13 3 2 110.00 88.74 21.46 o 14 3 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