#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230719.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_2230719_Fobs loop_ _publ_author_name 'Wang, Zhi-Chao' 'Ding, Bo' 'Wang, Xiu-Guang' 'Zhao, Xiao-Jun' _publ_section_title ; Poly[aquabis[\m~2~-2-(pyridin-4-ylsulfanyl)acetato]zinc] ; _journal_coeditor_code IM2292 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m995 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.393 _cell_angle_gamma 90.000 _cell_length_a 16.0570 _cell_length_b 6.3709 _cell_length_c 15.6300 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file im2292Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 91016A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.69 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 18099.84 18917.93 343.06 o 4 0 0 7001.29 7209.33 93.83 o 6 0 0 3765.49 3360.19 47.07 o 8 0 0 23412.45 24286.39 308.68 o 10 0 0 639.01 645.60 15.37 o 12 0 0 244.24 306.61 12.03 o 14 0 0 501.13 489.44 25.26 o 16 0 0 3899.08 3959.33 96.51 o 18 0 0 1472.13 1482.02 51.49 o 1 1 0 16412.05 15328.03 210.97 o 3 1 0 18094.16 17705.90 224.11 o 5 1 0 9990.47 9538.13 147.06 o 7 1 0 1921.94 2179.00 286.56 o 9 1 0 660.71 756.16 14.38 o 11 1 0 2654.06 2569.76 35.06 o 13 1 0 4597.60 4488.81 95.90 o 15 1 0 608.15 580.43 31.57 o 17 1 0 468.81 406.41 19.97 o 0 2 0 13315.28 14030.87 140.37 o 2 2 0 9670.72 9724.83 79.12 o 4 2 0 1287.53 1499.64 19.14 o 6 2 0 4363.94 4502.67 64.00 o 8 2 0 14153.23 14189.29 489.98 o 10 2 0 6166.34 6076.91 71.00 o 12 2 0 1347.95 1307.70 22.91 o 14 2 0 2385.48 2375.04 35.75 o 16 2 0 2619.18 2577.16 100.72 o 18 2 0 1555.05 1538.45 37.86 o 1 3 0 673.14 709.11 7.81 o 3 3 0 24813.92 25747.67 197.10 o 5 3 0 6528.88 5813.51 63.39 o 7 3 0 4267.36 4421.08 50.86 o 9 3 0 741.10 748.34 15.51 o 11 3 0 2361.15 2426.36 35.22 o 13 3 0 1500.13 1502.21 26.58 o 15 3 0 943.30 1016.31 22.47 o 17 3 0 10.36 12.96 7.58 o 0 4 0 12595.29 12476.74 128.14 o 2 4 0 2048.92 2092.78 20.64 o 4 4 0 151.29 184.47 6.22 o 6 4 0 252.88 305.55 9.35 o 8 4 0 4615.96 4607.14 55.41 o 10 4 0 1851.04 1729.82 30.21 o 12 4 0 308.10 352.10 10.55 o 14 4 0 58.75 41.31 8.14 o 16 4 0 619.10 568.76 25.26 o 1 5 0 271.49 249.85 6.74 o 3 5 0 1511.31 1545.49 17.66 o 5 5 0 1991.30 2097.49 29.37 o 7 5 0 315.15 313.28 11.63 o 9 5 0 36.05 22.28 5.95 o 11 5 0 1145.29 1092.35 21.54 o 13 5 0 623.25 624.16 17.28 o 0 6 0 3932.83 3817.39 57.84 o 2 6 0 13.46 10.25 6.89 o 4 6 0 31.27 35.71 6.26 o 6 6 0 178.73 196.54 9.58 o 8 6 0 1313.29 1357.41 24.43 o 10 6 0 47.25 71.94 8.09 o 1 7 0 89.03 166.70 9.64 o 3 7 0 57.97 25.41 8.50 o 5 7 0 199.71 161.49 12.21 o 7 7 0 4.54 16.73 14.14 o -17 1 1 318.79 331.54 17.48 o -15 1 1 277.66 298.62 19.86 o -13 1 1 184.85 191.54 9.32 o -11 1 1 2291.25 2364.70 63.07 o -9 1 1 249.61 212.29 9.15 o -7 1 1 2171.89 2270.94 29.02 o -5 1 1 3651.65 3583.79 40.98 o -3 1 1 4224.90 3967.90 37.12 o -1 1 1 774.40 677.86 7.43 o 1 1 1 2857.11 3018.75 31.62 o 3 1 1 3675.56 3917.56 52.77 o 5 1 1 275.91 345.75 7.40 o 7 1 1 797.06 781.47 13.51 o 9 1 1 430.75 432.45 12.01 o 11 1 1 1308.34 1319.62 21.92 o 13 1 1 20.84 17.16 6.77 o 15 1 1 506.31 469.17 27.69 o 17 1 1 43.76 39.99 9.54 o -18 2 1 1.84 13.66 10.03 o -16 2 1 306.54 326.61 13.14 o -14 2 1 9.35 3.31 6.21 o -12 2 1 207.70 231.78 10.99 o -10 2 1 30.60 37.16 5.47 o -8 2 1 305.36 291.57 8.96 o -6 2 1 91.51 103.18 8.26 o -4 2 1 1409.91 1566.63 16.66 o -2 2 1 61.56 96.83 4.29 o 0 2 1 268.33 452.26 5.04 o 2 2 1 764.97 1018.76 11.59 o 4 2 1 63.73 61.46 3.37 o 6 2 1 196.22 234.46 8.93 o 8 2 1 248.10 274.09 8.54 o 10 2 1 1570.10 1551.84 24.49 o 12 2 1 12.33 -1.88 5.66 o 14 2 1 135.97 149.88 9.28 o 16 2 1 154.77 176.00 30.98 o 18 2 1 30.87 53.95 11.66 o -17 3 1 131.31 108.21 10.30 o -15 3 1 234.35 200.64 11.17 o -13 3 1 13.81 23.59 6.25 o -11 3 1 1351.99 1234.79 22.78 o -9 3 1 1807.51 1817.81 27.31 o -7 3 1 789.12 761.16 17.08 o -5 3 1 6.58 15.41 3.24 o -3 3 1 4873.67 4683.36 39.16 o -1 3 1 6089.72 6026.87 44.84 o 1 3 1 9004.37 9068.90 65.89 o 3 3 1 9111.04 9337.41 84.02 o 5 3 1 5349.57 4907.79 54.55 o 7 3 1 3280.13 3268.29 39.62 o 9 3 1 929.83 944.81 25.56 o 11 3 1 5.20 7.85 5.36 o 13 3 1 1141.33 992.14 21.45 o 15 3 1 549.55 500.13 20.28 o 17 3 1 119.44 110.06 10.00 o -16 4 1 138.34 109.75 21.10 o -14 4 1 1807.56 1627.67 36.51 o -12 4 1 97.20 85.46 10.39 o -10 4 1 688.02 704.85 13.37 o -8 4 1 1536.92 1577.18 20.58 o -6 4 1 927.76 875.42 15.79 o -4 4 1 272.57 270.40 8.74 o -2 4 1 774.18 811.00 11.43 o 0 4 1 4547.56 4650.91 36.48 o 2 4 1 7102.38 7362.32 60.29 o 4 4 1 2189.98 2159.97 24.16 o 6 4 1 1219.44 1332.53 21.07 o 8 4 1 1042.65 1011.01 33.80 o 10 4 1 622.66 590.39 12.56 o 12 4 1 135.70 150.17 10.16 o 14 4 1 344.13 319.27 11.02 o 16 4 1 248.86 238.36 12.98 o -13 5 1 506.62 562.28 35.84 o -11 5 1 262.82 332.34 12.17 o -9 5 1 664.87 722.92 26.62 o -7 5 1 118.49 177.77 11.32 o -5 5 1 215.12 221.68 9.00 o -3 5 1 450.95 399.77 8.41 o -1 5 1 5507.57 5393.68 50.46 o 1 5 1 294.38 351.44 7.88 o 3 5 1 722.93 779.96 22.76 o 5 5 1 1403.17 1406.03 22.41 o 7 5 1 2381.45 2117.32 30.61 o 9 5 1 64.26 68.81 7.08 o 11 5 1 49.09 66.50 9.92 o 13 5 1 405.58 464.37 15.14 o -10 6 1 5.37 26.16 10.03 o -8 6 1 1057.88 1100.54 21.62 o -6 6 1 996.10 1035.88 19.91 o -4 6 1 1043.06 1029.49 19.13 o -2 6 1 453.88 440.65 13.80 o 0 6 1 4948.44 4780.94 43.64 o 2 6 1 1091.65 925.97 17.78 o 4 6 1 1369.44 1281.42 27.49 o 6 6 1 1065.79 992.99 24.15 o 8 6 1 1039.60 921.57 19.68 o 10 6 1 774.04 768.36 26.16 o -7 7 1 318.64 328.16 26.56 o -5 7 1 61.74 45.55 16.52 o -3 7 1 581.99 639.67 20.20 o -1 7 1 1366.90 1375.23 34.34 o 1 7 1 347.16 386.78 15.65 o 3 7 1 357.62 423.70 17.33 o 5 7 1 678.46 703.64 21.96 o 7 7 1 931.88 936.32 26.09 o -18 0 2 936.93 930.95 40.37 o -16 0 2 557.77 597.17 30.33 o -14 0 2 4295.33 4346.10 98.99 o -12 0 2 7059.17 7160.23 99.31 o -10 0 2 135.62 96.12 9.72 o -8 0 2 4037.80 4175.27 58.79 o -6 0 2 7049.00 6789.07 89.62 o -4 0 2 1554.84 1416.94 21.42 o -2 0 2 6374.98 6015.74 108.06 o 0 0 2 6852.29 6888.93 122.63 o 2 0 2 31250.78 32074.02 571.37 o 4 0 2 118120.91 105181.95 1329.26 o 6 0 2 82714.60 76811.26 1662.19 o 8 0 2 1702.18 1515.45 46.96 o 10 0 2 6365.88 6457.00 89.35 o 12 0 2 7385.36 7550.23 155.45 o 14 0 2 214.51 245.58 20.40 o 16 0 2 408.86 364.11 25.48 o 18 0 2 205.36 197.33 22.24 o -17 1 2 2293.26 2422.90 86.47 o -15 1 2 2240.95 2291.62 44.69 o -13 1 2 126.66 127.17 8.00 o -11 1 2 2452.40 2336.99 32.57 o -9 1 2 17646.00 17576.13 378.09 o -7 1 2 3315.71 3317.78 41.94 o -5 1 2 2989.06 3090.10 30.58 o -3 1 2 5860.35 6515.33 68.84 o -1 1 2 82743.88 79984.60 825.92 o 1 1 2 3840.69 3645.02 44.01 o 3 1 2 1230.45 1174.68 18.89 o 5 1 2 7587.59 7531.56 140.06 o 7 1 2 31968.85 31820.68 329.96 o 9 1 2 7300.76 7089.86 80.23 o 11 1 2 53.64 62.47 10.20 o 13 1 2 17.39 9.28 6.01 o 15 1 2 2246.25 2179.57 59.37 o 17 1 2 1872.33 1848.31 41.94 o -18 2 2 58.99 75.19 11.90 o -16 2 2 560.23 593.41 16.91 o -14 2 2 3180.36 3227.81 60.06 o -12 2 2 5981.60 6016.77 143.39 o -10 2 2 2332.28 2338.61 32.53 o -8 2 2 1804.19 1940.54 29.35 o -6 2 2 1587.11 1422.65 20.07 o -4 2 2 20282.04 20982.66 218.98 o -2 2 2 3456.73 3526.14 29.13 o 0 2 2 204.66 204.57 3.70 o 2 2 2 19292.79 20485.25 203.07 o 4 2 2 5648.40 5227.89 55.96 o 6 2 2 3169.66 3009.04 45.07 o 8 2 2 153.67 152.55 6.85 o 10 2 2 2250.05 2229.20 31.72 o 12 2 2 4767.68 4670.40 58.57 o 14 2 2 1930.74 1969.39 31.99 o 16 2 2 5.41 -12.45 8.30 o 18 2 2 76.94 79.83 12.75 o -17 3 2 1001.28 1105.50 30.27 o -15 3 2 1519.12 1621.19 55.88 o -13 3 2 575.05 537.77 15.09 o -11 3 2 2546.63 2639.24 37.18 o -9 3 2 7095.41 7198.53 82.42 o -7 3 2 2653.71 2682.65 57.38 o -5 3 2 216.96 285.64 6.29 o -3 3 2 7192.66 7383.84 66.48 o -1 3 2 17949.90 17782.16 126.05 o 1 3 2 23477.25 23339.69 178.80 o 3 3 2 35.00 112.91 26.41 o 5 3 2 1315.41 1152.83 17.27 o 7 3 2 11373.79 11002.05 115.67 o 9 3 2 13297.67 12611.83 169.07 o 11 3 2 666.26 688.38 16.04 o 13 3 2 1875.16 1877.30 43.39 o 15 3 2 1706.67 1718.61 33.75 o 17 3 2 1097.81 1116.83 31.87 o -16 4 2 131.12 101.54 12.85 o -14 4 2 67.49 64.73 7.82 o -12 4 2 703.25 670.79 16.24 o -10 4 2 91.32 95.24 11.61 o -8 4 2 112.42 88.98 6.44 o -6 4 2 1023.61 972.49 20.18 o -4 4 2 5456.19 5706.02 48.30 o -2 4 2 87.88 113.51 4.32 o 0 4 2 32.46 29.31 2.77 o 2 4 2 2971.85 3107.24 31.98 o 4 4 2 3607.42 3347.25 34.30 o 6 4 2 2159.88 2203.16 29.88 o 8 4 2 8.30 3.21 5.07 o 10 4 2 760.97 770.98 24.33 o 12 4 2 1122.29 1125.42 19.00 o 14 4 2 724.46 678.55 15.44 o -13 5 2 17.72 24.52 9.34 o -11 5 2 57.47 39.03 9.99 o -9 5 2 2227.85 2182.12 78.68 o -7 5 2 818.43 771.88 19.66 o -5 5 2 82.26 80.53 11.50 o -3 5 2 34.78 44.31 4.16 o -1 5 2 7927.96 8096.47 115.38 o 1 5 2 270.69 252.98 13.54 o 3 5 2 3.69 1.64 4.28 o 5 5 2 107.33 146.05 12.65 o 7 5 2 3380.33 3451.06 44.26 o 9 5 2 848.95 917.51 19.06 o 11 5 2 10.96 13.94 5.56 o 13 5 2 21.97 24.12 7.29 o -10 6 2 22.37 15.43 9.23 o -8 6 2 1.81 9.49 8.58 o -6 6 2 414.31 485.84 22.94 o -4 6 2 362.44 425.78 10.52 o -2 6 2 199.73 228.11 12.57 o 0 6 2 2.33 1.86 4.56 o 2 6 2 136.40 119.82 9.76 o 4 6 2 859.52 798.82 21.35 o 6 6 2 228.38 164.37 14.84 o 8 6 2 150.70 174.80 11.59 o 10 6 2 206.58 170.23 12.68 o -7 7 2 0.23 5.67 8.64 o -5 7 2 444.70 432.01 28.50 o -3 7 2 6.20 -3.53 8.00 o -1 7 2 701.65 704.47 27.53 o 1 7 2 32.74 24.90 9.05 o 3 7 2 250.23 321.71 27.31 o 5 7 2 47.84 75.39 10.80 o -17 1 3 215.69 230.85 14.96 o -15 1 3 164.19 181.72 9.59 o -13 1 3 1004.80 1005.08 19.52 o -11 1 3 478.38 442.12 9.28 o -9 1 3 2564.44 2559.76 27.98 o -7 1 3 2539.77 2510.92 26.50 o -5 1 3 6398.77 6654.93 61.94 o -3 1 3 523.34 416.81 6.17 o -1 1 3 10622.87 10745.66 93.86 o 1 1 3 5261.04 5214.21 53.38 o 3 1 3 1940.30 1996.75 23.07 o 5 1 3 2.08 2.81 3.03 o 7 1 3 592.21 633.61 11.98 o 9 1 3 8.24 16.67 4.19 o 11 1 3 0.94 -4.59 6.07 o 13 1 3 147.61 159.85 11.37 o 15 1 3 467.97 415.83 18.17 o 17 1 3 121.85 117.01 17.81 o -18 2 3 268.59 241.47 16.00 o -16 2 3 91.08 91.55 13.25 o -14 2 3 144.36 130.13 8.94 o -12 2 3 702.32 713.44 16.50 o -10 2 3 74.94 57.09 6.12 o -8 2 3 69.35 58.92 3.79 o -6 2 3 29.40 45.85 3.08 o -4 2 3 104.02 97.67 4.56 o -2 2 3 15.82 35.32 2.82 o 0 2 3 1339.35 1308.30 15.15 o 2 2 3 95.83 116.46 8.99 o 4 2 3 313.96 353.40 7.55 o 6 2 3 602.04 514.38 13.24 o 8 2 3 246.72 182.71 9.72 o 10 2 3 2.31 2.93 4.49 o 12 2 3 99.03 71.48 7.32 o 14 2 3 734.02 669.90 17.29 o 16 2 3 123.54 116.63 12.74 o -17 3 3 260.46 233.28 22.78 o -15 3 3 969.22 988.80 27.30 o -13 3 3 172.19 164.54 21.33 o -11 3 3 324.25 324.78 11.60 o -9 3 3 426.11 446.82 12.15 o -7 3 3 725.54 698.84 11.62 o -5 3 3 1721.13 1947.12 32.73 o -3 3 3 1479.30 1613.15 15.93 o -1 3 3 439.60 449.29 6.64 o 1 3 3 4926.50 4901.83 46.38 o 3 3 3 1065.16 913.46 11.88 o 5 3 3 3819.17 4116.49 47.02 o 7 3 3 4261.24 4386.75 50.94 o 9 3 3 5151.33 4911.33 73.23 o 11 3 3 269.76 271.62 10.92 o 13 3 3 615.80 634.66 17.10 o 15 3 3 91.17 79.41 9.22 o -16 4 3 480.10 531.96 36.43 o -14 4 3 364.61 343.58 17.10 o -12 4 3 668.82 623.11 20.77 o -10 4 3 2565.47 2478.43 34.26 o -8 4 3 1752.64 1781.80 25.92 o -6 4 3 386.80 387.24 13.93 o -4 4 3 1704.29 1765.67 23.77 o -2 4 3 4123.70 3851.17 45.98 o 0 4 3 148.77 139.88 4.07 o 2 4 3 576.21 554.86 11.90 o 4 4 3 1368.85 1362.69 20.27 o 6 4 3 5145.88 5268.61 81.50 o 8 4 3 2489.75 2670.68 42.71 o 10 4 3 137.03 162.48 11.68 o 12 4 3 1020.24 1002.22 17.94 o 14 4 3 220.05 241.36 10.38 o -13 5 3 434.87 436.73 30.93 o -11 5 3 437.42 442.51 18.59 o -9 5 3 1996.58 2028.32 138.98 o -7 5 3 1315.93 1376.70 30.15 o -5 5 3 246.84 293.05 16.76 o -3 5 3 17.25 16.65 3.93 o -1 5 3 1018.09 981.93 21.07 o 1 5 3 487.43 423.86 9.44 o 3 5 3 1499.06 1435.97 27.81 o 5 5 3 871.75 886.29 21.21 o 7 5 3 866.97 839.59 24.42 o 9 5 3 896.03 805.58 17.79 o 11 5 3 865.39 795.53 22.91 o 13 5 3 36.64 31.59 6.29 o -10 6 3 1398.02 1421.20 47.12 o -8 6 3 1011.81 1208.70 29.98 o -6 6 3 270.66 361.28 15.99 o -4 6 3 58.57 79.76 7.40 o -2 6 3 3379.51 3512.88 48.43 o 0 6 3 393.14 433.59 14.12 o 2 6 3 619.98 658.40 31.79 o 4 6 3 1553.40 1540.60 31.62 o 6 6 3 3312.21 3070.90 76.54 o 8 6 3 275.56 281.31 14.39 o 10 6 3 537.24 529.78 33.90 o -5 7 3 574.66 645.03 21.67 o -3 7 3 46.56 71.24 8.52 o -1 7 3 706.13 729.51 28.17 o 1 7 3 659.37 718.90 22.04 o 3 7 3 272.78 299.58 19.92 o 5 7 3 482.02 521.78 23.32 o -18 0 4 1095.05 1103.66 43.50 o -16 0 4 1453.49 1499.08 48.90 o -14 0 4 647.44 618.54 28.28 o -12 0 4 1609.79 1646.06 30.09 o -10 0 4 18638.15 18572.66 315.59 o -8 0 4 11147.03 10986.38 143.66 o -6 0 4 867.51 833.41 15.55 o -4 0 4 9342.23 9712.74 124.86 o -2 0 4 117595.18 107900.88 1903.78 o 0 0 4 39.23 29.36 3.78 o 2 0 4 322.41 454.89 12.09 o 4 0 4 37.13 14.79 3.56 o 6 0 4 44457.69 44187.91 598.14 o 8 0 4 24145.21 23612.67 300.98 o 10 0 4 13864.98 14230.39 186.36 o 12 0 4 1172.27 1258.89 40.80 o 14 0 4 5317.42 5320.23 120.58 o 16 0 4 2873.17 3017.91 81.50 o 18 0 4 23.02 21.16 15.54 o -17 1 4 68.21 98.66 11.79 o -15 1 4 940.56 1076.50 21.34 o -13 1 4 4135.53 4285.63 54.27 o -11 1 4 2054.06 2056.41 24.60 o -9 1 4 4654.84 4708.56 47.10 o -7 1 4 6545.47 6506.45 61.82 o -5 1 4 12069.15 12252.18 111.25 o -3 1 4 9288.34 9644.73 85.07 o -1 1 4 869.90 821.28 9.59 o 1 1 4 30.46 42.36 1.97 o 3 1 4 6664.89 6547.15 69.86 o 5 1 4 15233.45 15356.77 180.46 o 7 1 4 135.35 146.90 15.49 o 9 1 4 4127.87 4296.26 51.99 o 11 1 4 11523.86 11826.63 130.92 o 13 1 4 2581.36 2743.63 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