#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/74/2207479.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_2207479_Fobs loop_ _publ_author_name 'Masciocchi, Norberto' 'Rigamonti, Carlo' 'Maspero, Angelo' _publ_section_title ; Poly[di-\m~3~-hydroxymethanesulfinato-zinc(II)] ; _journal_coeditor_code CI6658 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2683 _journal_page_last m2685 _journal_volume 61 _journal_year 2005 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.560 _cell_angle_gamma 90.000 _cell_length_a 8.3320 _cell_length_b 10.7970 _cell_length_c 8.9390 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8325 _[local]_cod_data_source_file ci6658Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zinc Formaldehyde Sulfoxylate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.94 _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, 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 26603.11 26480.64 107.44 o 4 0 0 5338.77 5338.17 17.00 o 6 0 0 2437.87 2509.27 15.36 o 8 0 0 1391.66 1568.21 15.50 o 1 1 0 10125.99 10581.61 53.97 o 3 1 0 2365.07 2408.79 10.34 o 5 1 0 13324.55 13330.82 30.31 o 7 1 0 898.34 927.65 11.45 o 0 2 0 151.80 157.60 3.78 o 2 2 0 6889.31 6685.37 14.76 o 4 2 0 714.93 845.94 7.92 o 6 2 0 1675.20 1664.44 13.39 o 8 2 0 1265.45 1349.04 14.66 o 1 3 0 6252.80 6399.33 14.23 o 3 3 0 16565.40 16219.08 27.88 o 5 3 0 2356.48 2329.25 14.07 o 7 3 0 4986.52 4887.85 23.89 o 0 4 0 79.04 84.11 4.31 o 2 4 0 14215.57 13811.93 24.96 o 4 4 0 2768.87 2938.49 14.58 o 6 4 0 249.81 345.05 8.18 o 8 4 0 1001.31 992.38 13.67 o 1 5 0 895.96 1514.18 9.39 o 3 5 0 756.09 860.58 8.48 o 5 5 0 879.77 898.38 10.48 o 7 5 0 394.06 466.17 10.49 o 0 6 0 14479.95 14963.55 29.20 o 2 6 0 3597.79 3913.44 16.33 o 4 6 0 122.06 139.29 6.11 o 6 6 0 166.42 201.71 8.16 o 1 7 0 1221.31 1212.52 10.22 o 3 7 0 1843.13 1830.08 13.17 o 5 7 0 3089.77 3091.39 18.81 o 7 7 0 959.69 984.61 13.95 o 0 8 0 45.96 69.90 5.81 o 2 8 0 754.13 761.49 9.82 o 4 8 0 606.75 611.13 9.97 o 6 8 0 669.54 684.38 11.96 o 1 9 0 51.66 69.02 6.65 o 3 9 0 104.44 181.99 7.96 o 5 9 0 386.26 439.20 10.73 o 0 10 0 2402.03 2572.30 17.78 o 2 10 0 2509.75 2513.22 17.94 o 4 10 0 1083.23 1134.19 14.46 o 1 11 0 1987.37 1972.88 17.04 o 3 11 0 612.82 594.55 11.72 o 0 12 0 29.13 -8.44 8.90 o 2 12 0 183.78 124.37 9.70 o -9 1 1 439.11 443.50 10.80 o -7 1 1 1012.23 1005.15 11.41 o -5 1 1 6121.02 6182.18 20.12 o -3 1 1 12496.39 12197.78 21.01 o -1 1 1 16366.55 14934.55 64.65 o 1 1 1 4810.49 4675.95 10.88 o 3 1 1 399.95 414.32 5.77 o 5 1 1 2987.32 2959.15 15.70 o 7 1 1 1981.91 1992.31 16.58 o -8 2 1 3038.33 3111.36 20.46 o -6 2 1 3631.81 3704.15 18.06 o -4 2 1 11615.05 11927.96 24.86 o -2 2 1 146.07 92.57 4.51 o 0 2 1 22731.37 21751.17 89.25 o 2 2 1 16779.64 16562.67 24.88 o 4 2 1 7374.09 7208.46 21.56 o 6 2 1 2098.43 2068.62 15.20 o 8 2 1 39.26 49.91 7.56 o -9 3 1 273.60 286.90 9.79 o -7 3 1 19.32 48.14 6.56 o -5 3 1 2480.83 2727.95 14.62 o -3 3 1 6791.55 7216.96 18.15 o -1 3 1 49.83 286.21 5.13 o 1 3 1 10966.69 11812.79 20.33 o 3 3 1 210.66 339.13 5.82 o 5 3 1 761.99 752.80 9.37 o 7 3 1 261.27 258.24 9.14 o -8 4 1 857.90 857.06 12.92 o -6 4 1 2057.17 2036.03 14.78 o -4 4 1 22.53 181.85 5.71 o -2 4 1 125.65 132.17 4.76 o 0 4 1 9769.11 10841.77 20.44 o 2 4 1 9755.33 9886.22 22.32 o 4 4 1 7514.36 7446.49 23.61 o 6 4 1 126.24 134.52 7.13 o 8 4 1 197.36 200.74 8.94 o -7 5 1 1554.23 1520.43 14.83 o -5 5 1 1593.24 1509.14 12.49 o -3 5 1 7400.99 7186.29 21.00 o -1 5 1 17285.20 17413.76 28.90 o 1 5 1 482.81 546.47 6.66 o 3 5 1 4820.64 4901.38 18.73 o 5 5 1 1782.81 1809.09 14.29 o 7 5 1 2520.75 2547.00 19.63 o -8 6 1 296.45 306.09 10.56 o -6 6 1 2539.44 2341.65 16.97 o -4 6 1 438.76 419.17 7.86 o -2 6 1 7790.29 8115.57 22.69 o 0 6 1 1915.32 1908.92 11.30 o 2 6 1 3694.52 3983.98 16.94 o 4 6 1 3688.94 3824.67 19.13 o 6 6 1 641.19 683.08 11.59 o -7 7 1 416.67 403.16 10.52 o -5 7 1 782.10 631.87 10.09 o -3 7 1 920.19 1315.50 11.44 o -1 7 1 100.86 137.93 5.83 o 1 7 1 1964.96 2403.54 13.89 o 3 7 1 983.39 1071.88 11.02 o 5 7 1 576.51 609.61 10.49 o 7 7 1 336.20 364.19 10.93 o -6 8 1 473.22 376.09 9.88 o -4 8 1 2536.40 2480.75 16.78 o -2 8 1 50.05 83.47 6.09 o 0 8 1 3458.17 3705.91 17.84 o 2 8 1 6807.75 6676.32 24.80 o 4 8 1 832.22 841.97 11.50 o 6 8 1 2086.15 2029.45 18.38 o -5 9 1 2494.50 2150.42 18.11 o -3 9 1 4561.11 4420.30 22.39 o -1 9 1 457.02 503.60 9.18 o 1 9 1 5324.31 5317.35 23.38 o 3 9 1 472.53 446.17 9.49 o 5 9 1 1145.52 1151.08 14.41 o -6 10 1 274.16 195.72 9.65 o -4 10 1 1545.01 1378.32 15.92 o -2 10 1 167.66 127.15 8.58 o 0 10 1 371.00 377.58 9.50 o 2 10 1 236.14 260.99 8.93 o 4 10 1 824.75 860.31 13.22 o -5 11 1 350.41 267.77 11.30 o -3 11 1 909.84 932.21 13.74 o -1 11 1 2153.89 2252.85 18.15 o 1 11 1 282.43 292.25 9.71 o 3 11 1 222.69 244.89 9.79 o -2 12 1 1702.99 1781.77 17.60 o 0 12 1 1094.48 1102.49 14.63 o 2 12 1 793.83 826.03 13.49 o -8 0 2 3671.01 3902.49 21.44 o -6 0 2 1720.17 1765.15 12.33 o -4 0 2 15821.56 15686.51 27.06 o -2 0 2 26876.79 25544.63 106.51 o 0 0 2 4600.82 4188.18 10.46 o 2 0 2 839.73 1136.05 7.81 o 4 0 2 6330.87 6191.23 21.06 o 6 0 2 3433.95 3480.17 19.86 o -9 1 2 1022.48 1097.12 14.23 o -7 1 2 1602.00 1679.14 13.75 o -5 1 2 619.92 660.31 7.66 o -3 1 2 5452.36 5713.31 14.74 o -1 1 2 3320.76 3243.63 9.23 o 1 1 2 3699.20 3624.62 11.45 o 3 1 2 4125.61 4153.26 15.59 o 5 1 2 988.36 1019.80 10.59 o 7 1 2 636.00 645.97 11.12 o -8 2 2 653.68 723.48 11.46 o -6 2 2 595.91 548.69 8.32 o -4 2 2 532.51 738.37 7.32 o -2 2 2 1935.14 2096.81 8.97 o 0 2 2 4910.32 4828.93 12.45 o 2 2 2 1668.33 1881.52 9.96 o 4 2 2 1838.98 1743.35 12.14 o 6 2 2 988.52 965.59 12.23 o -9 3 2 893.93 931.13 13.69 o -7 3 2 527.00 486.21 9.55 o -5 3 2 5100.35 4876.99 18.58 o -3 3 2 5950.04 5837.04 16.54 o -1 3 2 16033.06 15842.00 23.36 o 1 3 2 6961.76 6721.44 17.10 o 3 3 2 5421.39 5540.30 19.10 o 5 3 2 1709.78 1631.26 13.33 o 7 3 2 259.05 251.66 9.25 o -8 4 2 748.45 828.76 12.38 o -6 4 2 7158.10 7002.58 25.18 o -4 4 2 6218.32 6035.90 19.64 o -2 4 2 4910.24 5256.08 15.73 o 0 4 2 10531.65 10715.71 21.77 o 2 4 2 4318.44 4552.57 16.59 o 4 4 2 5632.45 5731.01 22.09 o 6 4 2 2393.59 2357.91 17.65 o -7 5 2 147.40 187.30 8.36 o -5 5 2 993.53 1011.19 10.65 o -3 5 2 368.22 440.40 6.88 o -1 5 2 669.98 706.96 7.30 o 1 5 2 994.03 1346.49 9.63 o 3 5 2 2001.60 2144.22 13.77 o 5 5 2 1395.74 1326.60 13.22 o 7 5 2 7.05 22.96 7.92 o -8 6 2 993.93 1009.74 14.09 o -6 6 2 1175.25 1196.33 13.15 o -4 6 2 5095.11 4916.35 20.14 o -2 6 2 5906.50 6021.57 19.96 o 0 6 2 452.39 509.11 7.11 o 2 6 2 3562.82 3683.10 17.22 o 4 6 2 2821.96 2814.31 17.55 o 6 6 2 1700.54 1743.82 16.63 o -7 7 2 1580.74 1551.89 15.97 o -5 7 2 593.83 525.04 9.59 o -3 7 2 9524.52 9401.90 27.52 o -1 7 2 8995.16 9083.00 25.75 o 1 7 2 8993.56 9121.06 26.83 o 3 7 2 2922.17 2867.07 17.31 o 5 7 2 917.91 918.70 12.37 o -6 8 2 345.09 361.76 10.24 o -4 8 2 646.51 646.43 10.30 o -2 8 2 1618.05 1647.13 13.10 o 0 8 2 762.84 860.16 10.15 o 2 8 2 3446.92 3464.04 18.95 o 4 8 2 738.94 742.80 11.35 o 6 8 2 208.24 196.30 9.86 o -7 9 2 74.68 52.22 9.59 o -5 9 2 131.15 120.63 8.76 o -3 9 2 424.20 590.21 10.46 o -1 9 2 1133.62 1439.83 13.39 o 1 9 2 948.89 1029.06 12.18 o 3 9 2 29.35 59.41 7.14 o 5 9 2 47.71 57.46 8.63 o -6 10 2 2114.19 2063.87 19.85 o -4 10 2 2178.00 2273.01 18.53 o -2 10 2 704.29 815.00 11.60 o 0 10 2 683.58 754.79 11.30 o 2 10 2 1080.20 1106.67 13.41 o 4 10 2 1075.15 1145.90 14.98 o -5 11 2 413.26 400.72 11.94 o -3 11 2 593.75 632.18 12.18 o -1 11 2 551.54 564.39 11.40 o 1 11 2 553.87 687.12 12.09 o 3 11 2 354.60 408.47 11.22 o -2 12 2 126.76 108.16 9.50 o 0 12 2 273.17 276.35 10.43 o 2 12 2 459.48 434.15 11.81 o -9 1 3 1769.46 1921.04 17.40 o -7 1 3 1552.13 1683.17 13.57 o -5 1 3 1501.24 1504.71 10.41 o -3 1 3 490.56 603.00 6.21 o -1 1 3 9181.79 8686.20 17.24 o 1 1 3 2961.32 2906.16 11.86 o 3 1 3 6081.94 5845.41 20.19 o 5 1 3 1747.71 1679.14 14.12 o 7 1 3 487.45 471.05 10.73 o -8 2 3 535.29 621.52 10.72 o -6 2 3 2434.52 2457.17 14.58 o -4 2 3 7221.44 7006.73 19.33 o -2 2 3 8551.82 8188.30 17.84 o 0 2 3 8493.50 8337.46 18.54 o 2 2 3 1747.89 1763.68 10.75 o 4 2 3 1767.25 1659.34 12.92 o 6 2 3 2221.76 2200.02 17.49 o -9 3 3 147.47 117.16 9.62 o -7 3 3 886.61 1171.05 12.43 o -5 3 3 287.03 398.33 7.19 o -3 3 3 613.07 803.59 7.32 o -1 3 3 1175.17 1475.91 8.72 o 1 3 3 3695.57 3952.32 14.79 o 3 3 3 542.96 659.73 8.48 o 5 3 3 368.98 374.86 8.75 o 7 3 3 197.50 183.78 9.02 o -8 4 3 172.37 190.21 9.40 o -6 4 3 775.59 779.11 10.04 o -4 4 3 2896.73 2785.59 13.96 o -2 4 3 4905.52 5128.85 16.38 o 0 4 3 2967.54 3104.78 13.22 o 2 4 3 3070.13 3300.71 15.49 o 4 4 3 345.48 317.57 7.91 o 6 4 3 416.38 404.32 10.22 o -9 5 3 2329.29 2393.88 20.46 o -7 5 3 2589.96 2485.57 17.77 o -5 5 3 2612.25 2427.13 15.11 o -3 5 3 3765.61 3635.42 15.76 o -1 5 3 8912.10 8901.42 22.93 o 1 5 3 9113.11 9018.10 24.79 o 3 5 3 4739.20 4896.72 21.22 o 5 5 3 1497.12 1450.74 14.61 o -8 6 3 467.62 487.37 11.79 o -6 6 3 2424.45 2247.40 16.39 o -4 6 3 5008.96 4765.13 19.92 o -2 6 3 6081.88 6213.63 20.95 o 0 6 3 2062.76 2204.42 13.20 o 2 6 3 1034.31 1026.50 10.71 o 4 6 3 1229.53 1278.61 13.30 o 6 6 3 684.33 652.11 12.26 o -7 7 3 467.56 497.53 11.47 o -5 7 3 358.56 289.14 8.14 o -3 7 3 1171.08 1142.52 11.20 o -1 7 3 316.84 622.97 8.70 o 1 7 3 580.56 615.28 9.03 o 3 7 3 321.69 369.57 8.70 o 5 7 3 153.64 175.47 8.71 o -6 8 3 1177.83 882.64 12.94 o -4 8 3 3336.13 3304.86 19.27 o -2 8 3 5441.27 5621.49 23.30 o 0 8 3 1492.24 1450.29 12.75 o 2 8 3 1075.74 1049.83 12.06 o 4 8 3 319.49 392.09 10.10 o -7 9 3 2135.29 1651.42 18.12 o -5 9 3 533.88 546.85 11.14 o -3 9 3 1705.79 1670.33 14.86 o -1 9 3 1329.34 1386.72 13.49 o 1 9 3 2753.86 2850.82 18.87 o 3 9 3 1978.52 2064.37 17.85 o -6 10 3 752.46 719.41 13.89 o -4 10 3 42.86 57.36 8.08 o -2 10 3 290.48 288.25 9.12 o 0 10 3 40.86 28.25 7.55 o 2 10 3 894.27 959.23 13.26 o -5 11 3 214.29 245.43 10.30 o -3 11 3 131.97 142.97 8.97 o -1 11 3 2088.95 2029.64 17.88 o 1 11 3 1856.31 1842.35 17.54 o -2 12 3 498.21 512.44 12.07 o 0 12 3 959.52 976.04 14.52 o -8 0 4 386.03 421.79 9.06 o -6 0 4 2333.18 2390.71 14.16 o -4 0 4 4749.79 4830.25 16.40 o -2 0 4 24421.41 22286.90 129.64 o 0 0 4 17846.88 17066.04 28.75 o 2 0 4 5715.27 5818.19 20.07 o 4 0 4 3544.43 3314.34 18.48 o 6 0 4 382.66 333.80 9.67 o -9 1 4 65.65 74.22 7.97 o -7 1 4 2732.56 2817.06 16.83 o -5 1 4 5053.36 5211.55 18.73 o -3 1 4 694.38 605.50 6.53 o -1 1 4 4919.89 4757.18 14.98 o 1 1 4 1195.45 1279.32 9.37 o 3 1 4 6046.90 5785.36 21.97 o 5 1 4 1604.20 1506.82 14.49 o -8 2 4 668.38 742.28 11.37 o -6 2 4 38.10 46.74 5.64 o -4 2 4 3617.99 3501.33 14.64 o -2 2 4 7774.15 8049.68 19.62 o 0 2 4 1701.18 1627.36 9.84 o 2 2 4 1823.56 1780.96 11.97 o 4 2 4 98.61 118.86 6.55 o 6 2 4 228.12 228.29 8.88 o -9 3 4 2902.02 3035.46 21.39 o -7 3 4 4932.42 4906.21 22.61 o -5 3 4 6751.15 6562.69 21.92 o -3 3 4 4321.51 4048.28 15.35 o -1 3 4 3099.50 3138.09 13.35 o 1 3 4 6037.45 5908.51 19.91 o 3 3 4 2373.43 2377.33 15.24 o 5 3 4 1980.62 1969.63 16.60 o -8 4 4 1254.90 1321.85 14.43 o -6 4 4 474.04 476.09 8.72 o -4 4 4 4704.40 4357.84 17.74 o -2 4 4 2806.55 2978.71 13.72 o 0 4 4 5857.86 6004.79 19.84 o 2 4 4 3699.63 3701.60 17.85 o 4 4 4 232.13 257.12 7.88 o 6 4 4 680.14 620.48 12.02 o -9 5 4 43.92 29.49 9.44 o -7 5 4 228.15 186.43 8.47 o -5 5 4 1734.65 1528.04 12.63 o -3 5 4 1176.08 1192.46 10.19 o -1 5 4 279.14 566.37 7.68 o 1 5 4 616.21 688.30 8.88 o 3 5 4 482.33 490.46 9.25 o 5 5 4 311.76 307.94 9.54 o -8 6 4 187.93 163.00 9.22 o -6 6 4 566.48 499.34 9.79 o -4 6 4 390.44 362.44 7.97 o -2 6 4 5704.04 5617.79 21.04 o 0 6 4 3329.47 3449.43 17.17 o 2 6 4 636.90 695.97 9.91 o 4 6 4 174.27 184.77 8.33 o -7 7 4 3014.12 2555.77 19.32 o -5 7 4 2859.57 2510.86 16.98 o -3 7 4 2660.97 2573.80 15.95 o -1 7 4 832.61 878.64 10.23 o 1 7 4 647.54 642.93 9.79 o 3 7 4 2547.76 2471.77 18.31 o 5 7 4 1129.66 1104.24 14.98 o -6 8 4 973.72 784.13 12.38 o -4 8 4 162.96 185.16 8.08 o -2 8 4 1354.93 1492.70 13.45 o 0 8 4 955.40 1012.54 11.86 o 2 8 4 226.41 201.33 8.87 o 4 8 4 292.42 283.84 10.04 o -7 9 4 225.81 192.36 10.11 o -5 9 4 241.13 201.94 9.72 o -3 9 4 139.97 150.52 8.19 o -1 9 4 415.10 524.04 10.21 o 1 9 4 369.61 486.26 10.66 o 3 9 4 125.69 181.64 9.39 o -6 10 4 246.64 227.73 10.44 o -4 10 4 831.70 876.03 13.03 o -2 10 4 1564.62 1648.01 15.81 o 0 10 4 2739.87 2885.12 20.35 o 2 10 4 1068.03 1096.86 14.60 o -5 11 4 609.67 574.10 12.85 o -3 11 4 1079.19 1033.48 14.19 o -1 11 4 1001.15 1058.38 14.65 o 1 11 4 761.26 765.05 13.38 o -2 12 4 99.37 100.30 9.48 o -9 1 5 153.83 161.02 8.38 o -7 1 5 1864.22 1925.98 14.48 o -5 1 5 12469.16 12675.58 29.94 o -3 1 5 7213.80 7165.54 20.44 o -1 1 5 3659.50 3490.24 14.64 o 1 1 5 654.30 653.36 8.20 o 3 1 5 1895.78 1786.45 14.16 o 5 1 5 939.73 918.14 12.89 o -8 2 5 2119.63 2242.19 16.91 o -6 2 5 3301.48 3369.60 17.38 o -4 2 5 2045.54 1975.19 12.12 o -2 2 5 4759.93 4648.20 16.82 o 0 2 5 10553.28 10328.25 26.26 o 2 2 5 4841.94 4598.05 20.39 o 4 2 5 1979.98 1918.83 16.04 o -9 3 5 120.43 161.47 9.44 o -7 3 5 257.38 266.40 8.11 o -5 3 5 946.79 941.45 9.98 o -3 3 5 745.57 758.03 8.16 o -1 3 5 2381.80 2426.17 13.20 o 1 3 5 1975.83 2157.91 13.82 o 3 3 5 49.86 65.43 6.36 o 5 3 5 595.08 588.65 11.44 o -8 4 5 1308.97 1396.53 14.80 o -6 4 5 2113.25 1970.18 14.68 o -4 4 5 932.96 859.85 9.55 o -2 4 5 1320.52 1418.18 10.86 o 0 4 5 616.95 617.27 8.44 o 2 4 5 2825.97 2832.21 17.23 o 4 4 5 118.55 114.26 7.90 o -9 5 5 171.93 181.37 9.88 o -7 5 5 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