#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226968.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_2226968_Fobs loop_ _publ_author_name 'Tian, Da-Min' 'Shi, Chong-Yu' 'Hao, Cheng-Jun' _publ_section_title ; Hexaaquazinc(II) 4,4'-(1,2-dihydroxyethane-1,2-diyl)dibenzoate monohydrate ; _journal_coeditor_code JH2181 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m968 _journal_volume 66 _journal_year 2010 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.141 _cell_angle_gamma 90.000 _cell_length_a 6.0356 _cell_length_b 20.5081 _cell_length_c 8.6260 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file jh2181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100523h in P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.91 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 1600.63 1278.58 25.16 o 2 0 0 624.45 639.76 22.23 o 3 0 0 13327.91 13772.42 202.09 o 4 0 0 1053.15 1131.57 42.30 o 5 0 0 277.75 254.07 24.25 o 1 1 0 146.53 184.24 5.55 o 2 1 0 4840.61 4951.43 129.76 o 3 1 0 171.65 238.86 12.36 o 4 1 0 23.85 30.57 8.68 o 5 1 0 397.48 391.22 25.18 o 6 1 0 236.06 249.81 35.42 o 0 2 0 726.53 768.94 15.32 o 1 2 0 1514.32 1317.41 29.07 o 2 2 0 545.05 609.87 12.38 o 3 2 0 2790.09 2585.58 44.85 o 4 2 0 666.70 677.27 24.34 o 5 2 0 0.01 1.49 8.29 o 6 2 0 366.93 388.46 51.41 o 1 3 0 991.16 919.62 31.35 o 2 3 0 1992.02 1820.08 23.05 o 3 3 0 1331.55 1380.04 23.29 o 4 3 0 447.30 423.58 14.77 o 5 3 0 723.94 758.67 29.58 o 6 3 0 94.46 89.53 17.14 o 0 4 0 1712.58 1784.28 24.17 o 1 4 0 6599.19 6579.05 81.69 o 2 4 0 428.55 508.88 10.47 o 3 4 0 1802.07 1800.87 26.71 o 4 4 0 95.30 117.40 9.26 o 5 4 0 0.02 -4.86 8.25 o 6 4 0 158.78 200.32 23.09 o 1 5 0 3328.24 3710.93 36.83 o 2 5 0 185.00 177.24 7.28 o 3 5 0 590.65 625.34 16.48 o 4 5 0 542.20 583.47 23.23 o 5 5 0 717.87 763.87 44.97 o 6 5 0 193.33 210.72 41.65 o 0 6 0 1837.12 1861.37 21.24 o 1 6 0 1708.92 1848.22 30.20 o 2 6 0 106.17 40.48 5.26 o 3 6 0 2072.54 1985.25 65.45 o 4 6 0 3.76 48.19 15.03 o 5 6 0 207.02 213.41 20.29 o 6 6 0 242.03 296.20 23.90 o 1 7 0 1681.07 1806.45 18.94 o 2 7 0 187.04 148.79 8.05 o 3 7 0 2.29 23.76 7.20 o 4 7 0 10.44 1.68 7.14 o 5 7 0 215.96 250.26 18.86 o 6 7 0 167.34 154.47 26.40 o 0 8 0 1059.11 1067.65 16.62 o 1 8 0 5.16 29.25 3.19 o 2 8 0 4.69 2.88 3.81 o 3 8 0 605.04 571.32 20.90 o 4 8 0 317.10 328.19 18.87 o 5 8 0 36.81 28.32 13.27 o 6 8 0 269.95 297.53 28.67 o 1 9 0 81.09 86.90 9.13 o 2 9 0 1556.26 1451.89 25.80 o 3 9 0 0.83 -1.84 5.19 o 4 9 0 539.30 542.70 23.76 o 5 9 0 521.22 599.69 27.90 o 6 9 0 234.46 298.84 60.26 o 0 10 0 7236.80 7205.52 64.75 o 1 10 0 152.69 195.23 7.48 o 2 10 0 687.02 664.92 17.68 o 3 10 0 1378.90 1264.10 32.98 o 4 10 0 1021.65 1100.49 34.01 o 5 10 0 157.10 159.84 21.57 o 6 10 0 138.74 160.86 22.31 o 1 11 0 3.48 7.98 3.25 o 2 11 0 77.03 79.00 8.35 o 3 11 0 119.96 149.95 12.08 o 4 11 0 306.32 372.48 20.74 o 5 11 0 114.58 95.49 16.01 o 6 11 0 113.70 84.17 17.83 o 0 12 0 4974.02 5139.48 52.76 o 1 12 0 822.69 776.96 11.48 o 2 12 0 262.58 260.30 12.34 o 3 12 0 2746.02 2554.10 41.98 o 4 12 0 4.53 48.09 16.15 o 5 12 0 2.41 22.59 12.41 o 6 12 0 294.07 312.52 28.50 o 1 13 0 1965.11 1948.19 26.81 o 2 13 0 1203.00 1077.53 25.19 o 3 13 0 214.83 217.64 16.51 o 4 13 0 519.67 482.03 37.26 o 5 13 0 696.95 636.00 51.06 o 0 14 0 1099.37 1051.40 21.18 o 1 14 0 1037.26 906.85 24.56 o 2 14 0 0.78 10.63 6.35 o 3 14 0 986.53 968.98 29.03 o 4 14 0 161.72 170.10 18.49 o 5 14 0 4.08 20.90 13.53 o 1 15 0 1128.76 1203.68 22.65 o 2 15 0 690.97 717.80 21.96 o 3 15 0 878.66 882.49 25.78 o 4 15 0 151.00 165.98 18.88 o 5 15 0 117.51 125.64 19.27 o 0 16 0 631.54 576.13 16.68 o 1 16 0 323.72 287.12 13.84 o 2 16 0 282.14 257.97 12.41 o 3 16 0 83.40 102.70 13.35 o 4 16 0 204.08 226.01 21.34 o 5 16 0 0.36 2.12 11.76 o 1 17 0 87.14 77.36 8.93 o 2 17 0 601.99 567.88 17.85 o 3 17 0 91.66 111.85 13.79 o 4 17 0 8.15 5.26 10.27 o 0 18 0 2463.41 2310.00 72.52 o 1 18 0 83.95 61.15 9.61 o 2 18 0 9.99 5.05 6.16 o 3 18 0 518.19 472.96 18.38 o 4 18 0 132.31 121.97 25.00 o 1 19 0 22.84 42.78 9.83 o 2 19 0 317.23 342.23 15.29 o 3 19 0 123.72 117.40 19.68 o 4 19 0 7.22 5.88 12.53 o 0 20 0 29.56 17.64 15.81 o 1 20 0 20.86 24.25 11.03 o 2 20 0 7.04 17.43 9.39 o 3 20 0 170.54 128.32 13.18 o 1 21 0 58.71 102.01 31.94 o 2 21 0 1.91 -0.69 8.74 o 3 21 0 7.17 6.79 8.91 o 0 22 0 245.60 251.23 32.49 o 1 22 0 429.85 431.68 25.78 o 2 22 0 297.04 307.09 26.42 o 3 22 0 198.03 188.98 26.92 o 1 23 0 53.99 76.42 16.73 o 2 23 0 38.46 56.66 15.78 o 0 24 0 31.45 40.42 21.29 o 1 24 0 0.53 -2.67 12.01 o -7 0 1 4.79 -2.54 21.27 o -5 0 1 196.71 235.17 26.66 o -4 0 1 361.65 399.22 25.62 o -3 0 1 419.54 386.31 21.59 o -2 0 1 135.34 130.38 10.67 o -1 0 1 17930.82 17629.63 160.24 o 0 0 1 3405.82 3025.65 31.79 o 1 0 1 1577.59 1533.04 30.49 o 2 0 1 474.66 552.22 20.79 o 3 0 1 3948.08 3789.09 75.62 o 4 0 1 505.33 472.79 26.36 o 5 0 1 26.33 45.83 16.11 o 6 0 1 3.51 6.51 18.31 o -7 1 1 77.03 116.98 30.40 o -6 1 1 5.44 -4.85 12.05 o -5 1 1 183.66 227.72 20.47 o -4 1 1 1060.47 1122.00 30.19 o -3 1 1 381.88 404.76 15.66 o -2 1 1 402.74 487.41 19.65 o -1 1 1 5373.93 5770.95 74.06 o 0 1 1 906.87 895.49 22.64 o 1 1 1 4320.26 4325.93 57.83 o 2 1 1 7975.44 7763.30 150.74 o 3 1 1 1908.91 1920.12 34.59 o 4 1 1 140.98 146.72 15.31 o 5 1 1 2189.70 2103.36 39.09 o 6 1 1 160.45 233.97 34.75 o -7 2 1 54.13 24.75 22.62 o -6 2 1 192.64 269.70 39.06 o -5 2 1 0.75 -9.23 6.15 o -4 2 1 23.92 52.28 9.61 o -3 2 1 1707.30 1685.55 49.77 o -2 2 1 1552.83 1667.16 22.43 o -1 2 1 2512.85 2562.34 17.24 o 0 2 1 4255.44 3806.27 33.58 o 1 2 1 2856.04 2727.47 51.31 o 2 2 1 655.82 615.25 23.00 o 3 2 1 1603.97 1653.56 26.63 o 4 2 1 854.38 892.15 21.74 o 5 2 1 733.76 698.91 28.29 o 6 2 1 293.12 273.40 25.11 o -7 3 1 102.40 142.92 29.59 o -6 3 1 211.04 291.07 116.15 o -5 3 1 423.83 448.91 61.10 o -4 3 1 165.60 148.17 14.02 o -3 3 1 212.52 305.93 10.89 o -2 3 1 4784.99 4568.42 44.11 o -1 3 1 3201.56 2798.30 25.10 o 0 3 1 1454.07 1414.16 12.16 o 1 3 1 6865.46 6947.82 95.98 o 2 3 1 6390.88 6514.85 84.92 o 3 3 1 469.76 470.42 17.30 o 4 3 1 258.84 256.73 12.08 o 5 3 1 565.35 591.39 26.49 o 6 3 1 327.72 325.59 23.16 o -7 4 1 46.02 100.32 25.05 o -6 4 1 584.74 592.00 122.84 o -5 4 1 99.62 116.62 16.08 o -4 4 1 163.63 154.22 13.16 o -3 4 1 3765.21 3992.67 56.05 o -2 4 1 212.49 283.07 8.30 o -1 4 1 41.98 46.06 4.39 o 0 4 1 16156.56 16192.69 231.36 o 1 4 1 125.21 124.54 4.57 o 2 4 1 46.63 55.94 4.99 o 3 4 1 461.91 524.86 20.14 o 4 4 1 240.78 269.83 23.91 o 5 4 1 82.17 131.38 17.13 o 6 4 1 145.59 205.88 23.76 o -6 5 1 153.49 149.92 47.84 o -5 5 1 776.27 839.64 97.18 o -4 5 1 28.78 23.25 7.29 o -3 5 1 669.38 700.71 15.83 o -2 5 1 35.69 38.42 4.97 o -1 5 1 158.57 167.52 4.45 o 0 5 1 6359.16 6867.56 93.01 o 1 5 1 7069.80 7260.62 53.45 o 2 5 1 159.20 212.28 10.30 o 3 5 1 12.30 19.84 4.57 o 4 5 1 271.81 256.30 16.59 o 5 5 1 3.45 21.23 10.65 o 6 5 1 152.51 205.57 23.27 o -6 6 1 714.74 738.58 169.88 o -5 6 1 151.77 164.79 18.00 o -4 6 1 661.22 668.20 30.89 o -3 6 1 6577.33 6381.19 107.03 o -2 6 1 1522.27 1474.71 18.06 o -1 6 1 4.76 1.60 1.75 o 0 6 1 1945.82 1877.11 17.33 o 1 6 1 1987.69 2161.61 21.72 o 2 6 1 615.27 494.00 12.39 o 3 6 1 500.04 438.44 16.32 o 4 6 1 1278.79 1312.16 79.39 o 5 6 1 164.02 165.05 18.65 o 6 6 1 179.70 262.29 26.20 o -6 7 1 247.95 252.57 34.50 o -5 7 1 455.19 493.01 98.60 o -4 7 1 439.59 459.93 21.10 o -3 7 1 118.43 291.88 11.72 o -2 7 1 358.25 346.08 13.75 o -1 7 1 1161.31 1016.03 13.04 o 0 7 1 657.57 791.73 11.98 o 1 7 1 4.38 155.20 10.19 o 2 7 1 1158.79 1035.52 15.33 o 3 7 1 156.18 157.75 12.31 o 4 7 1 99.62 96.70 13.86 o 5 7 1 597.48 590.73 27.61 o 6 7 1 37.73 32.71 14.02 o -6 8 1 347.25 347.02 54.12 o -5 8 1 0.35 11.41 9.65 o -4 8 1 150.37 147.75 15.44 o -3 8 1 1037.45 1073.64 28.32 o -2 8 1 589.18 587.35 12.33 o -1 8 1 359.61 443.70 29.14 o 0 8 1 435.93 407.36 8.12 o 1 8 1 14.83 33.86 3.13 o 2 8 1 26.25 27.30 6.55 o 3 8 1 201.35 221.59 14.19 o 4 8 1 191.43 178.14 17.10 o 5 8 1 171.04 175.66 19.56 o 6 8 1 1.00 4.03 12.32 o -6 9 1 184.36 252.28 25.00 o -5 9 1 942.34 942.67 34.33 o -4 9 1 930.91 1013.53 31.51 o -3 9 1 32.39 50.49 7.77 o -2 9 1 1949.30 1956.55 22.45 o -1 9 1 1961.42 1785.09 20.65 o 0 9 1 994.12 940.88 13.17 o 1 9 1 4893.64 4857.99 54.55 o 2 9 1 7.67 2.35 3.98 o 3 9 1 4.26 22.31 7.67 o 4 9 1 358.38 334.85 19.93 o 5 9 1 517.80 517.68 26.68 o 6 9 1 33.66 29.62 14.66 o -6 10 1 227.40 290.22 48.94 o -5 10 1 16.53 53.13 13.16 o -4 10 1 284.63 281.68 17.94 o -3 10 1 703.63 730.85 19.99 o -2 10 1 370.81 422.47 9.30 o -1 10 1 62.71 55.97 5.09 o 0 10 1 1121.01 1109.11 15.11 o 1 10 1 135.38 156.23 6.52 o 2 10 1 1021.70 1078.70 23.23 o 3 10 1 1688.61 1663.27 39.27 o 4 10 1 22.88 25.74 9.81 o 5 10 1 111.75 91.18 15.95 o 6 10 1 90.50 107.42 28.09 o -6 11 1 2.43 7.50 12.08 o -5 11 1 70.38 52.14 13.28 o -4 11 1 452.15 437.46 36.88 o -3 11 1 0.04 11.08 6.13 o -2 11 1 275.03 319.11 11.29 o -1 11 1 1109.37 1148.29 13.34 o 0 11 1 1036.30 1036.43 19.07 o 1 11 1 15.50 23.98 4.65 o 2 11 1 3126.94 2935.96 42.02 o 3 11 1 1900.86 1781.40 62.23 o 4 11 1 29.11 58.87 12.82 o 5 11 1 648.93 586.15 28.92 o 6 11 1 164.31 171.81 43.49 o -6 12 1 319.37 404.52 54.90 o -5 12 1 72.45 97.55 16.14 o -4 12 1 143.90 144.86 16.53 o -3 12 1 1838.77 1781.76 50.20 o -2 12 1 151.59 158.93 10.27 o -1 12 1 130.22 234.93 6.95 o 0 12 1 2038.41 2045.32 22.74 o 1 12 1 2334.64 2268.25 23.72 o 2 12 1 303.00 316.94 13.80 o 3 12 1 126.20 213.79 15.54 o 4 12 1 1312.01 1233.75 38.36 o 5 12 1 15.44 13.45 11.84 o -6 13 1 53.57 95.29 38.57 o -5 13 1 176.88 181.62 20.63 o -4 13 1 172.99 165.32 17.28 o -3 13 1 15.08 18.25 7.04 o -2 13 1 652.97 596.62 16.18 o -1 13 1 1564.54 1497.44 20.30 o 0 13 1 121.63 131.84 6.26 o 1 13 1 84.16 70.20 6.91 o 2 13 1 1865.39 1767.74 42.87 o 3 13 1 2.18 8.02 9.43 o 4 13 1 111.00 103.59 15.52 o 5 13 1 263.09 263.19 25.05 o -5 14 1 39.26 20.57 12.37 o -4 14 1 45.86 57.70 14.30 o -3 14 1 167.14 183.33 12.54 o -2 14 1 51.89 84.30 10.16 o -1 14 1 17.41 101.25 6.91 o 0 14 1 2254.57 2219.11 23.01 o 1 14 1 377.72 396.64 12.12 o 2 14 1 103.73 135.92 18.67 o 3 14 1 184.18 203.82 18.68 o 4 14 1 343.79 368.55 22.20 o 5 14 1 47.64 65.04 15.52 o -5 15 1 46.59 54.65 14.53 o -4 15 1 7.12 18.44 9.74 o -3 15 1 0.13 39.87 8.05 o -2 15 1 143.28 187.71 14.73 o -1 15 1 686.96 680.85 16.98 o 0 15 1 17.95 45.00 6.81 o 1 15 1 337.38 300.39 13.94 o 2 15 1 1544.33 1521.79 32.46 o 3 15 1 794.37 785.55 26.14 o 4 15 1 52.85 31.73 15.56 o 5 15 1 192.72 174.41 39.09 o -5 16 1 29.98 29.89 13.30 o -4 16 1 26.70 43.74 10.79 o -3 16 1 1366.89 1339.90 28.40 o -2 16 1 159.15 159.10 13.87 o -1 16 1 80.19 119.90 9.69 o 0 16 1 1526.44 1490.43 26.61 o 1 16 1 477.63 451.73 14.68 o 2 16 1 62.05 94.42 11.80 o 3 16 1 1362.97 1291.03 32.63 o 4 16 1 309.06 278.02 72.75 o 5 16 1 35.56 44.21 15.35 o -5 17 1 117.58 122.33 16.01 o -4 17 1 155.99 148.06 13.67 o -3 17 1 104.03 111.44 14.95 o -2 17 1 120.08 111.04 12.90 o -1 17 1 10.91 10.90 5.75 o 0 17 1 121.39 160.42 12.09 o 1 17 1 93.41 82.68 8.77 o 2 17 1 49.43 63.91 10.92 o 3 17 1 110.59 129.96 24.66 o 4 17 1 3.96 9.06 10.93 o -4 18 1 48.28 40.50 9.79 o -3 18 1 284.52 274.17 15.18 o -2 18 1 22.92 12.67 6.79 o -1 18 1 734.59 775.10 19.99 o 0 18 1 317.43 331.22 19.72 o 1 18 1 95.27 83.75 11.50 o 2 18 1 90.32 95.73 12.70 o 3 18 1 168.27 194.93 18.98 o 4 18 1 12.10 1.48 11.00 o -4 19 1 27.95 30.69 9.86 o -3 19 1 4.29 27.93 8.85 o -2 19 1 47.06 26.69 8.28 o -1 19 1 509.62 540.50 25.46 o 0 19 1 29.26 51.11 12.28 o 1 19 1 259.69 246.80 16.53 o 2 19 1 426.07 410.80 16.59 o 3 19 1 50.12 46.49 11.88 o 4 19 1 10.09 -3.13 11.68 o -4 20 1 182.78 164.08 15.96 o -3 20 1 18.29 30.57 9.79 o -2 20 1 332.73 324.81 15.23 o -1 20 1 6.80 9.75 9.82 o 0 20 1 73.67 85.22 14.96 o 1 20 1 36.17 28.64 9.17 o 2 20 1 2.32 3.81 8.72 o 3 20 1 35.49 30.59 11.21 o -3 21 1 18.38 12.37 8.90 o -2 21 1 343.36 452.72 21.22 o -1 21 1 149.01 180.39 20.41 o 0 21 1 77.09 100.35 16.35 o 1 21 1 16.29 25.26 13.43 o 2 21 1 171.99 159.71 16.60 o 3 21 1 56.09 32.34 11.69 o -3 22 1 495.26 475.65 20.07 o -2 22 1 19.04 55.74 15.48 o -1 22 1 49.05 46.98 14.01 o 0 22 1 389.64 387.09 24.41 o 1 22 1 17.10 15.96 12.48 o 2 22 1 19.52 15.30 10.89 o -2 23 1 16.36 5.40 13.08 o -1 23 1 32.57 54.86 15.33 o 0 23 1 5.02 39.36 14.13 o 1 23 1 13.12 22.96 13.95 o 2 23 1 65.63 100.28 19.14 o -1 24 1 9.76 10.67 12.52 o 0 24 1 88.00 106.27 19.43 o -7 0 2 7.09 -12.78 16.72 o -5 0 2 109.25 81.47 18.53 o -4 0 2 16.82 8.24 9.79 o -3 0 2 789.16 678.14 29.39 o -2 0 2 178.65 141.90 8.17 o -1 0 2 926.22 830.52 10.99 o 0 0 2 2236.18 2059.95 25.67 o 1 0 2 3207.47 3460.45 60.02 o 2 0 2 112.72 96.49 12.02 o 3 0 2 921.38 829.13 31.55 o 4 0 2 619.18 633.75 31.59 o 5 0 2 2338.61 2269.61 68.23 o 6 0 2 178.03 208.93 36.08 o -7 1 2 56.44 55.04 23.54 o -6 1 2 23.39 114.66 38.10 o -5 1 2 3.98 7.42 8.25 o -4 1 2 135.99 99.06 12.17 o -3 1 2 243.07 218.72 12.75 o -2 1 2 1553.76 1691.68 22.12 o -1 1 2 1390.41 1381.17 12.98 o 0 1 2 296.80 269.51 8.20 o 1 1 2 67.72 106.97 5.88 o 2 1 2 1431.57 1251.44 24.38 o 3 1 2 2417.33 2342.38 40.15 o 4 1 2 75.12 82.17 9.45 o 5 1 2 87.87 101.84 15.46 o 6 1 2 661.69 713.91 46.17 o -7 2 2 22.59 38.17 21.40 o -6 2 2 173.27 250.66 130.02 o -5 2 2 55.00 64.12 9.60 o -4 2 2 51.15 132.32 31.13 o -3 2 2 2001.52 1897.28 36.49 o -2 2 2 126.58 398.97 10.49 o -1 2 2 169.66 209.38 4.65 o 0 2 2 757.08 806.17 10.61 o 1 2 2 116.40 123.97 9.15 o 2 2 2 2.62 24.84 4.62 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