#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:15:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181154 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223387.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_2223387_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Hou, Jian' 'Wang, Li-Jun' 'Zeng, Qing-Fu' _publ_section_title ; Diaquabis[3-(2-sulfanylphenyl)prop-2-enoato]zinc(II) dihydrate ; _journal_coeditor_code HB5073 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1183 _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 98.578 _cell_angle_gamma 90.000 _cell_length_a 18.4398 _cell_length_b 7.7188 _cell_length_c 7.3258 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file hb5073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.94 _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 2641.69 982.87 957.51 o 3 0 0 7702.15 6402.96 222.53 o 4 0 0 1335.93 1334.60 387.57 o 5 0 0 9424.35 7090.13 1637.58 o 6 0 0 30.89 7.75 3.68 o 7 0 0 16695.06 15394.19 1641.69 o 8 0 0 2809.52 2338.70 129.91 o 9 0 0 47.08 20.68 5.48 o 10 0 0 5949.47 6401.53 96.37 o 11 0 0 123.92 104.42 10.83 o 12 0 0 4158.23 4504.97 84.34 o 13 0 0 1202.50 1275.95 31.70 o 14 0 0 709.71 702.40 33.20 o 15 0 0 1803.11 2115.47 58.35 o 16 0 0 215.48 275.63 24.14 o 17 0 0 929.19 1078.89 68.84 o 18 0 0 2.80 5.52 15.12 o 19 0 0 157.85 213.35 39.56 o 20 0 0 209.16 253.95 44.40 o 21 0 0 26.44 71.67 27.48 o 1 1 0 2108.38 1830.16 593.08 o 2 1 0 10.24 48.00 3.08 o 3 1 0 614.38 820.13 14.88 o 4 1 0 1742.71 2227.49 71.59 o 5 1 0 1015.01 1262.95 42.54 o 6 1 0 1924.50 2117.11 62.23 o 7 1 0 283.54 296.75 23.53 o 8 1 0 944.04 1009.00 36.08 o 9 1 0 477.91 468.69 13.31 o 10 1 0 473.08 531.36 13.09 o 11 1 0 388.76 395.64 11.84 o 12 1 0 380.63 407.44 14.61 o 13 1 0 70.16 97.13 9.53 o 14 1 0 118.96 127.73 12.72 o 15 1 0 33.60 63.84 12.04 o 16 1 0 16.14 16.45 8.74 o 17 1 0 303.97 397.93 24.95 o 18 1 0 136.51 167.76 20.35 o 19 1 0 243.94 310.01 78.83 o 20 1 0 8.08 16.27 13.10 o 21 1 0 21.53 37.02 15.38 o 0 2 0 11.61 53.73 22.03 o 1 2 0 5959.84 6996.13 96.77 o 2 2 0 5279.50 4174.32 1006.99 o 3 2 0 3685.94 3605.89 30.11 o 4 2 0 9809.75 11157.85 513.66 o 5 2 0 3855.81 3330.62 166.36 o 6 2 0 12555.88 14353.95 452.53 o 7 2 0 6226.79 6667.37 151.50 o 8 2 0 2013.97 1945.46 57.21 o 9 2 0 1345.44 1241.48 21.08 o 10 2 0 277.14 208.81 8.68 o 11 2 0 2093.49 1674.96 306.43 o 12 2 0 276.93 171.74 37.25 o 13 2 0 1640.23 1610.33 112.73 o 14 2 0 2077.31 2236.08 87.61 o 15 2 0 3.03 2.85 6.33 o 16 2 0 213.79 301.99 22.90 o 17 2 0 133.37 178.71 23.93 o 18 2 0 436.53 483.86 28.93 o 19 2 0 490.87 601.07 42.22 o 20 2 0 90.07 130.64 19.69 o 21 2 0 271.26 388.09 40.01 o 1 3 0 8.71 4.81 2.75 o 2 3 0 92.99 104.61 9.44 o 3 3 0 468.45 444.36 11.91 o 4 3 0 589.87 730.20 28.86 o 5 3 0 2033.75 2859.70 98.12 o 6 3 0 132.25 226.04 14.59 o 7 3 0 21.13 44.65 5.90 o 8 3 0 388.45 453.57 13.96 o 9 3 0 29.73 74.45 7.79 o 10 3 0 51.02 75.16 11.15 o 11 3 0 257.35 302.15 20.96 o 12 3 0 118.95 139.20 14.09 o 13 3 0 95.18 102.66 13.57 o 14 3 0 192.34 241.54 21.53 o 15 3 0 180.47 177.76 18.11 o 16 3 0 6.34 5.97 7.68 o 17 3 0 11.11 4.69 9.80 o 18 3 0 87.59 131.32 25.31 o 19 3 0 0.59 15.64 13.34 o 20 3 0 12.60 13.72 16.23 o 0 4 0 4372.77 4016.14 492.41 o 1 4 0 3701.40 3008.66 257.37 o 2 4 0 2247.01 1840.63 189.64 o 3 4 0 962.79 514.66 74.42 o 4 4 0 2206.56 1925.70 50.31 o 5 4 0 2154.45 2325.81 49.51 o 6 4 0 2452.23 2417.61 65.18 o 7 4 0 1697.13 1758.56 52.02 o 8 4 0 681.35 611.84 31.00 o 9 4 0 1755.83 1778.19 54.95 o 10 4 0 465.60 416.85 31.81 o 11 4 0 762.11 713.93 28.62 o 12 4 0 1790.35 2033.79 53.60 o 13 4 0 337.32 387.71 25.50 o 14 4 0 166.32 167.66 21.37 o 15 4 0 205.17 233.41 24.38 o 16 4 0 300.71 285.92 43.69 o 17 4 0 191.44 177.21 46.32 o 18 4 0 174.21 165.85 59.27 o 19 4 0 296.62 354.05 39.08 o 1 5 0 225.78 240.37 10.45 o 2 5 0 18.03 15.89 4.36 o 3 5 0 984.68 1120.89 31.10 o 4 5 0 10.29 4.34 4.16 o 5 5 0 25.07 20.84 5.90 o 6 5 0 12.33 12.87 5.12 o 7 5 0 50.31 71.20 8.86 o 8 5 0 109.23 124.01 16.31 o 9 5 0 21.90 27.03 10.20 o 10 5 0 67.47 66.11 13.29 o 11 5 0 5.23 14.38 8.34 o 12 5 0 26.76 22.04 12.96 o 13 5 0 63.46 81.63 17.09 o 14 5 0 4.77 11.26 11.31 o 15 5 0 109.09 122.50 20.91 o 16 5 0 64.55 71.49 18.50 o 17 5 0 0.36 7.65 14.07 o 18 5 0 24.85 22.59 16.93 o 0 6 0 2379.28 2624.70 49.23 o 1 6 0 1053.06 1108.67 23.06 o 2 6 0 2274.81 2243.58 77.66 o 3 6 0 84.88 51.86 16.00 o 4 6 0 13.24 2.78 5.90 o 5 6 0 2122.59 2083.83 48.79 o 6 6 0 177.28 178.31 16.12 o 7 6 0 1131.29 1180.80 39.77 o 8 6 0 512.04 530.55 28.14 o 9 6 0 192.87 193.11 21.24 o 10 6 0 462.75 471.01 28.30 o 11 6 0 20.85 32.32 12.40 o 12 6 0 956.30 995.94 51.55 o 13 6 0 267.40 309.08 29.15 o 14 6 0 289.92 359.75 71.87 o 15 6 0 487.48 450.25 104.82 o 16 6 0 7.85 18.42 17.38 o 1 7 0 51.36 72.74 12.50 o 2 7 0 15.76 16.05 8.87 o 3 7 0 28.10 43.90 11.37 o 4 7 0 0.05 1.84 7.40 o 5 7 0 26.59 31.68 10.42 o 6 7 0 2.96 0.00 8.27 o 7 7 0 20.94 40.40 13.43 o 8 7 0 6.03 13.50 9.80 o 9 7 0 228.23 281.99 26.53 o 10 7 0 17.02 24.56 12.28 o 11 7 0 25.45 35.74 13.56 o 12 7 0 43.44 38.59 17.30 o 13 7 0 1.61 13.56 15.69 o 14 7 0 86.09 91.37 27.87 o 0 8 0 39.16 83.34 33.49 o 1 8 0 430.32 490.94 37.30 o 2 8 0 94.27 122.75 26.82 o 3 8 0 134.25 196.73 30.95 o 4 8 0 349.40 401.00 28.51 o 5 8 0 93.28 111.83 24.25 o 6 8 0 807.20 873.46 72.15 o 7 8 0 196.78 241.22 26.81 o 8 8 0 339.24 427.71 31.38 o 9 8 0 234.62 272.86 28.05 o 10 8 0 3.44 9.32 9.74 o 1 9 0 21.44 9.15 20.77 o 2 9 0 18.60 27.60 22.54 o 3 9 0 16.31 37.07 23.92 o 4 9 0 1.80 3.94 26.72 o -21 1 1 39.07 95.49 21.24 o -20 1 1 245.45 282.95 32.95 o -19 1 1 371.43 285.84 128.60 o -18 1 1 188.33 174.95 32.13 o -17 1 1 588.70 571.00 29.42 o -16 1 1 105.77 122.27 20.99 o -15 1 1 1170.61 1084.58 36.44 o -14 1 1 1642.87 1558.87 81.01 o -13 1 1 1272.21 1056.84 71.20 o -12 1 1 3524.86 2904.20 102.53 o -11 1 1 889.22 730.13 19.57 o -10 1 1 268.64 208.01 17.35 o -9 1 1 810.79 758.31 21.91 o -8 1 1 2201.62 2018.15 43.37 o -7 1 1 3291.52 3290.93 101.52 o -6 1 1 3587.06 3358.59 232.77 o -5 1 1 6284.28 6125.65 460.14 o -4 1 1 1249.94 1201.60 115.22 o -3 1 1 20.53 12.79 3.51 o -2 1 1 1260.16 1201.09 39.15 o -1 1 1 11926.21 11558.62 725.72 o 0 1 1 2087.43 1826.76 50.82 o 1 1 1 3752.04 3668.89 384.98 o 2 1 1 11450.64 9806.79 643.70 o 3 1 1 138.37 103.25 12.81 o 4 1 1 42.39 112.79 52.65 o 5 1 1 944.69 852.11 71.43 o 6 1 1 1943.67 1958.26 23.13 o 7 1 1 1283.91 1141.64 37.27 o 8 1 1 1181.27 1101.13 41.93 o 9 1 1 659.93 537.78 13.40 o 10 1 1 265.93 269.17 25.37 o 12 1 1 933.96 828.10 40.87 o 13 1 1 1454.32 1487.92 25.88 o 14 1 1 354.52 440.02 17.44 o 15 1 1 677.00 650.50 25.35 o 16 1 1 124.44 168.98 33.28 o 17 1 1 12.47 15.18 9.47 o 18 1 1 163.72 199.61 21.65 o 19 1 1 41.75 79.47 15.98 o 20 1 1 160.01 176.03 27.46 o 21 1 1 43.79 59.86 24.10 o -21 2 1 105.20 109.48 19.75 o -20 2 1 11.46 16.86 11.32 o -19 2 1 35.61 14.11 11.39 o -18 2 1 72.26 89.14 16.55 o -17 2 1 1.74 20.03 9.51 o -16 2 1 132.77 136.33 17.71 o -15 2 1 1153.86 984.02 45.26 o -14 2 1 386.69 362.99 18.63 o -13 2 1 62.73 70.94 11.78 o -12 2 1 14.66 9.07 6.55 o -11 2 1 680.81 715.49 44.95 o -10 2 1 550.33 500.21 15.84 o -9 2 1 682.65 682.22 31.26 o -8 2 1 129.90 152.70 19.75 o -7 2 1 143.40 146.17 11.26 o -6 2 1 2005.45 1831.31 155.35 o -5 2 1 2271.12 2369.33 131.64 o -4 2 1 8.82 6.10 6.17 o -3 2 1 3548.51 3209.33 554.44 o -2 2 1 736.11 1000.40 74.55 o -1 2 1 6.45 13.16 2.61 o 0 2 1 453.85 561.95 11.38 o 1 2 1 3072.37 3272.69 68.88 o 2 2 1 11.88 12.78 5.23 o 3 2 1 2103.86 2082.84 41.26 o 4 2 1 25.88 67.25 28.72 o 5 2 1 326.32 375.00 23.97 o 6 2 1 80.32 111.82 8.00 o 7 2 1 3080.83 2711.94 109.77 o 8 2 1 211.47 267.52 9.60 o 9 2 1 2.62 7.71 3.64 o 10 2 1 43.87 54.72 16.33 o 11 2 1 95.29 123.21 8.86 o 12 2 1 725.76 671.30 24.40 o 13 2 1 81.58 86.35 11.37 o 14 2 1 265.60 351.42 47.64 o 15 2 1 2.08 4.66 6.71 o 16 2 1 529.18 436.53 74.78 o 17 2 1 135.82 155.28 19.42 o 18 2 1 48.69 41.94 22.37 o 19 2 1 1.46 24.54 15.38 o 20 2 1 5.64 17.69 22.03 o -20 3 1 488.14 548.94 33.31 o -19 3 1 173.24 197.82 23.71 o -18 3 1 1092.41 1073.03 42.76 o -17 3 1 111.41 163.89 20.43 o -16 3 1 316.05 316.52 21.79 o -15 3 1 287.25 302.77 20.52 o -14 3 1 41.60 34.74 9.47 o -13 3 1 1099.84 910.32 41.44 o -12 3 1 336.48 324.33 17.35 o -11 3 1 2991.20 2633.16 211.38 o -10 3 1 1727.58 1681.94 45.87 o -9 3 1 321.00 281.41 16.34 o -8 3 1 4346.93 4062.94 309.82 o -7 3 1 412.78 397.26 21.92 o -6 3 1 5111.47 4948.60 195.16 o -5 3 1 3082.81 3348.90 70.68 o -4 3 1 938.15 758.73 15.48 o -3 3 1 2877.91 3094.74 29.35 o -2 3 1 214.59 352.02 47.74 o -1 3 1 3770.19 3989.16 87.97 o 0 3 1 1390.30 1592.02 107.25 o 1 3 1 2338.23 2265.95 36.72 o 2 3 1 404.93 381.10 54.77 o 3 3 1 293.18 423.62 14.48 o 4 3 1 3264.31 3017.86 413.61 o 5 3 1 438.51 475.65 32.55 o 6 3 1 5290.19 5252.88 255.95 o 7 3 1 2051.04 2121.28 70.69 o 8 3 1 620.90 504.82 13.11 o 9 3 1 1971.08 1829.81 70.53 o 11 3 1 998.54 889.09 50.13 o 12 3 1 215.07 275.12 42.39 o 13 3 1 60.88 53.06 12.81 o 14 3 1 223.41 183.36 25.46 o 15 3 1 34.76 49.41 12.88 o 16 3 1 493.32 424.17 34.33 o 17 3 1 66.24 95.18 68.18 o 18 3 1 174.69 158.18 27.22 o 19 3 1 345.85 291.98 34.71 o -19 4 1 4.02 11.19 17.98 o -18 4 1 29.30 41.31 18.76 o -17 4 1 43.92 30.32 14.13 o -16 4 1 20.12 31.41 10.98 o -15 4 1 305.69 303.15 21.69 o -14 4 1 21.67 34.53 9.69 o -13 4 1 112.72 147.72 15.04 o -12 4 1 106.36 113.47 13.42 o -11 4 1 249.50 232.37 16.72 o -10 4 1 538.36 557.48 24.82 o -9 4 1 811.82 709.68 52.13 o -8 4 1 2.20 18.71 6.80 o -7 4 1 101.96 139.34 10.74 o -6 4 1 128.37 170.69 18.34 o -5 4 1 459.15 466.61 37.60 o -4 4 1 61.65 140.00 49.16 o -3 4 1 4069.06 4171.55 441.37 o -2 4 1 9.33 12.49 5.42 o -1 4 1 184.52 217.01 11.68 o 0 4 1 242.71 296.58 13.49 o 1 4 1 2803.80 3199.69 49.86 o 2 4 1 30.93 85.34 27.20 o 3 4 1 1284.49 1206.07 21.13 o 4 4 1 1233.35 1209.41 21.51 o 5 4 1 445.45 444.40 78.69 o 6 4 1 66.92 56.51 7.42 o 7 4 1 404.84 380.30 23.91 o 8 4 1 102.97 124.29 14.39 o 9 4 1 0.31 20.24 6.51 o 10 4 1 25.23 30.04 10.40 o 11 4 1 420.27 375.53 24.16 o 12 4 1 368.78 369.42 26.31 o 13 4 1 0.15 0.00 8.75 o 14 4 1 17.00 27.92 12.10 o 15 4 1 11.11 5.32 10.40 o 16 4 1 117.31 98.39 37.89 o 17 4 1 5.62 7.51 10.49 o 18 4 1 82.12 73.28 27.25 o -18 5 1 87.73 65.90 28.85 o -17 5 1 342.16 298.37 63.51 o -16 5 1 100.73 109.61 21.18 o -15 5 1 119.21 168.86 28.58 o -14 5 1 1111.70 1077.13 42.29 o -13 5 1 1015.55 1022.89 40.17 o -12 5 1 725.92 721.26 27.50 o -11 5 1 63.45 89.07 12.81 o -10 5 1 499.90 465.76 27.70 o -9 5 1 121.97 108.57 12.79 o -8 5 1 20.97 18.98 8.40 o -7 5 1 2118.36 1837.98 72.80 o -6 5 1 726.29 686.96 26.98 o -5 5 1 1021.42 772.98 185.56 o -4 5 1 520.66 615.22 53.28 o -3 5 1 559.84 436.40 106.79 o -2 5 1 1578.06 1622.79 54.11 o -1 5 1 150.18 178.15 54.99 o 0 5 1 2102.12 2101.73 49.23 o 1 5 1 1461.83 1503.48 47.58 o 2 5 1 662.89 693.04 24.27 o 3 5 1 2075.02 1899.98 41.32 o 4 5 1 196.37 231.71 17.51 o 5 5 1 359.82 271.24 53.30 o 6 5 1 171.19 326.94 24.28 o 7 5 1 376.66 323.61 19.97 o 8 5 1 600.72 518.48 22.15 o 9 5 1 28.31 47.28 11.95 o 10 5 1 277.48 263.81 23.94 o 11 5 1 319.85 326.23 25.48 o 12 5 1 211.53 181.12 27.22 o 13 5 1 594.18 613.99 76.04 o 14 5 1 559.05 507.28 39.69 o 15 5 1 260.18 182.67 39.27 o 16 5 1 6.48 6.95 13.60 o 17 5 1 42.38 43.04 18.90 o -16 6 1 60.20 54.28 18.60 o -15 6 1 24.69 36.11 13.53 o -14 6 1 6.97 0.11 9.45 o -13 6 1 3.26 4.87 8.97 o -12 6 1 2.60 3.66 8.78 o -11 6 1 81.36 80.41 16.18 o -10 6 1 82.74 86.94 16.28 o -9 6 1 206.31 190.19 21.95 o -8 6 1 46.60 53.26 10.81 o -7 6 1 48.05 37.76 9.13 o -6 6 1 0.03 2.52 5.23 o -5 6 1 307.51 298.26 17.47 o -4 6 1 7.78 7.23 9.12 o -3 6 1 1116.33 1079.96 50.76 o -2 6 1 0.02 4.21 6.51 o -1 6 1 274.35 251.92 53.00 o 0 6 1 90.67 112.40 12.81 o 1 6 1 126.34 175.83 18.40 o 2 6 1 403.36 512.87 24.85 o 3 6 1 125.89 138.74 14.26 o 4 6 1 199.64 212.44 17.15 o 5 6 1 236.44 247.84 30.76 o 6 6 1 18.78 12.37 7.76 o 7 6 1 178.92 157.73 16.37 o 8 6 1 18.78 20.24 11.49 o 9 6 1 58.22 67.55 15.30 o 10 6 1 22.70 22.94 11.65 o 11 6 1 42.05 25.81 12.98 o 12 6 1 107.86 116.56 20.95 o 13 6 1 0.55 0.00 10.19 o 14 6 1 7.24 8.49 12.08 o 15 6 1 0.86 5.49 11.18 o -14 7 1 24.08 56.69 14.52 o -13 7 1 161.43 225.56 26.65 o -12 7 1 258.55 285.64 27.96 o -11 7 1 193.87 222.13 25.14 o -10 7 1 303.18 320.66 28.02 o -9 7 1 88.88 109.37 18.22 o -8 7 1 252.21 315.22 41.20 o -7 7 1 415.48 307.37 109.41 o -6 7 1 596.16 530.59 29.08 o -5 7 1 257.86 250.99 36.18 o -4 7 1 61.78 25.12 16.94 o -3 7 1 290.89 301.64 28.93 o -2 7 1 32.51 68.13 12.36 o -1 7 1 248.81 305.05 83.58 o 0 7 1 1611.51 1572.06 74.91 o 1 7 1 1021.61 963.44 31.21 o 2 7 1 3.72 16.74 8.62 o 3 7 1 4.46 12.71 8.42 o 4 7 1 187.87 196.10 18.26 o 5 7 1 59.20 73.62 13.36 o 6 7 1 424.51 313.44 86.33 o 7 7 1 568.04 483.70 29.28 o 8 7 1 376.83 345.82 34.12 o 9 7 1 132.06 117.63 20.37 o 10 7 1 47.60 46.06 15.41 o 11 7 1 109.08 88.05 19.24 o 12 7 1 27.47 41.62 15.14 o 13 7 1 98.06 84.85 27.49 o -10 8 1 3.23 7.49 10.47 o -9 8 1 0.16 6.07 11.53 o -8 8 1 19.74 10.89 13.65 o -7 8 1 1.38 1.91 12.56 o -6 8 1 3.84 9.16 13.05 o -5 8 1 14.31 15.08 13.91 o -4 8 1 66.63 50.16 17.19 o -3 8 1 0.02 0.00 13.76 o -2 8 1 9.24 24.58 17.62 o -1 8 1 30.17 48.07 26.55 o 0 8 1 52.43 52.28 29.72 o 1 8 1 21.02 29.23 17.87 o 2 8 1 5.47 0.57 11.85 o 3 8 1 0.28 0.13 11.40 o 4 8 1 28.89 31.33 12.04 o 5 8 1 29.08 23.07 11.41 o 6 8 1 23.04 4.54 10.72 o 7 8 1 25.12 14.01 15.32 o 8 8 1 4.21 11.21 9.95 o 9 8 1 2.41 8.45 10.76 o -3 9 1 52.71 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