#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014624.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_2014624_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Holmes, Kathryn E.' 'Kelly, Paul F.' _publ_section_title ; The effect of hydrogen-bonding anions on the structure of metal--sulfimide complexes ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m34 _journal_page_last m39 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.864 _cell_angle_gamma 90.000 _cell_length_a 13.7287 _cell_length_b 10.8620 _cell_length_c 18.3936 _exptl_crystal_F_000 1452.00 _reflns_d_resolution_high 0.7373 _[local]_cod_data_source_file bm1594IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' mrje73 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 28379.06 31896.10 549.82 o 4 0 0 2823.53 1467.53 229.95 o 6 0 0 10971.38 9571.24 82.79 o 8 0 0 19501.81 18753.46 146.77 o 10 0 0 41691.42 40379.98 308.78 o 12 0 0 10207.82 10762.41 214.44 o 14 0 0 180.68 201.48 34.63 o 16 0 0 215.58 105.40 35.76 o 18 0 0 8096.73 8460.55 227.45 o 1 1 0 44488.09 51565.96 399.72 o 2 1 0 2865.77 900.07 25.62 o 3 1 0 1344.98 2285.62 21.46 o 4 1 0 58.98 143.57 16.08 o 5 1 0 10623.94 12804.33 78.05 o 6 1 0 7992.20 6703.22 74.05 o 7 1 0 5972.20 6190.86 76.04 o 8 1 0 967.95 341.13 14.84 o 9 1 0 12140.09 11889.07 96.86 o 10 1 0 6.12 -15.67 15.90 o 11 1 0 3579.51 3597.03 57.23 o 12 1 0 1653.41 1540.69 46.41 o 13 1 0 5294.28 5435.97 97.94 o 14 1 0 330.21 323.20 27.18 o 15 1 0 1393.10 1196.28 43.03 o 16 1 0 454.72 560.54 35.52 o 17 1 0 6192.75 5896.51 168.33 o 18 1 0 9.62 45.58 55.58 o 0 2 0 1723.19 308.53 14.33 o 1 2 0 1716.72 979.36 14.45 o 2 2 0 33591.86 44561.52 253.79 o 3 2 0 26073.97 23383.58 97.66 o 4 2 0 76851.00 75004.56 379.40 o 5 2 0 34.09 118.09 9.34 o 6 2 0 32445.57 28891.79 206.07 o 7 2 0 12727.63 11019.31 70.16 o 8 2 0 2595.89 3139.64 34.35 o 9 2 0 1691.56 1495.74 29.36 o 10 2 0 353.31 265.14 21.52 o 11 2 0 2514.50 2282.05 48.21 o 12 2 0 997.28 1008.84 34.97 o 13 2 0 3301.02 3236.91 59.36 o 14 2 0 12640.58 12560.87 133.76 o 15 2 0 181.33 192.23 26.52 o 16 2 0 8389.80 8617.02 133.11 o 17 2 0 33.10 74.31 32.30 o 1 3 0 2700.39 6388.24 49.62 o 2 3 0 15270.97 13491.61 69.10 o 3 3 0 63247.35 69319.17 435.80 o 4 3 0 314.57 219.12 10.21 o 5 3 0 54771.77 51784.13 202.44 o 6 3 0 990.09 1456.70 23.11 o 7 3 0 8958.65 8799.95 62.40 o 8 3 0 588.51 447.99 16.97 o 9 3 0 1432.70 1907.68 33.24 o 10 3 0 2118.16 2146.55 38.02 o 11 3 0 280.22 249.60 22.68 o 12 3 0 495.95 530.68 41.20 o 13 3 0 9591.89 9667.18 109.87 o 14 3 0 222.74 263.65 32.64 o 15 3 0 10000.84 10426.63 145.98 o 16 3 0 1236.85 1357.73 57.84 o 17 3 0 4936.25 4834.63 145.88 o 18 3 0 0.80 -34.85 53.81 o 0 4 0 18564.38 20575.25 136.53 o 1 4 0 22347.60 20295.11 86.66 o 2 4 0 26137.06 28531.21 145.04 o 3 4 0 15747.64 13020.16 68.88 o 4 4 0 11814.63 12555.99 77.54 o 5 4 0 907.09 1390.05 24.18 o 6 4 0 3384.49 3711.23 37.92 o 7 4 0 9356.65 7713.52 57.74 o 8 4 0 7116.78 6909.94 57.05 o 9 4 0 2585.75 2330.86 49.30 o 10 4 0 11472.62 11591.24 90.77 o 11 4 0 67.50 49.72 17.95 o 12 4 0 3466.10 3622.77 72.81 o 13 4 0 2404.90 2622.78 94.42 o 14 4 0 6479.97 6381.21 106.59 o 15 4 0 226.80 216.19 32.67 o 16 4 0 1341.01 1338.40 92.91 o 17 4 0 1279.07 1842.40 114.39 o 1 5 0 46393.25 44772.60 166.62 o 2 5 0 12480.61 14639.20 76.76 o 3 5 0 8552.50 10160.81 61.62 o 4 5 0 34.72 40.57 8.73 o 5 5 0 730.05 257.66 13.01 o 6 5 0 906.70 1173.44 22.08 o 7 5 0 1799.60 2079.36 31.23 o 8 5 0 5910.94 6119.82 54.24 o 9 5 0 14325.61 13092.92 98.18 o 10 5 0 305.08 230.45 24.15 o 11 5 0 19035.40 18681.70 160.82 o 12 5 0 270.25 283.43 30.67 o 13 5 0 1764.99 1571.03 53.70 o 14 5 0 27.64 59.68 26.67 o 15 5 0 822.28 656.23 43.48 o 16 5 0 489.25 428.38 51.38 o 0 6 0 20321.14 20471.91 151.80 o 1 6 0 14.53 158.03 10.62 o 2 6 0 25562.66 27087.08 129.35 o 3 6 0 3182.53 2004.96 27.17 o 4 6 0 6912.25 8725.64 74.20 o 5 6 0 1744.26 1802.30 27.26 o 6 6 0 2195.40 2669.62 37.20 o 7 6 0 129.33 59.91 11.86 o 8 6 0 7894.90 7950.83 70.42 o 9 6 0 983.98 818.71 36.58 o 10 6 0 7957.78 7769.69 100.80 o 11 6 0 141.54 145.16 28.01 o 12 6 0 6434.78 6265.36 207.25 o 13 6 0 2768.04 2755.27 87.33 o 14 6 0 768.37 715.85 55.93 o 15 6 0 14.21 -34.06 34.62 o 1 7 0 757.88 1164.71 24.23 o 2 7 0 4754.55 3744.05 40.77 o 3 7 0 14097.44 14321.85 88.56 o 4 7 0 62.40 1.50 10.56 o 5 7 0 27304.93 27536.51 136.38 o 6 7 0 2349.51 2201.50 34.66 o 7 7 0 12172.97 11887.86 121.96 o 8 7 0 1847.31 1626.81 50.97 o 9 7 0 391.02 424.70 30.36 o 10 7 0 275.69 257.91 27.13 o 11 7 0 666.45 675.87 49.18 o 12 7 0 4213.24 4305.18 102.94 o 13 7 0 2879.58 3018.18 189.96 o 14 7 0 501.08 491.97 52.35 o 15 7 0 5884.80 6057.53 200.84 o 0 8 0 926.90 1646.55 44.74 o 1 8 0 3088.46 3257.86 39.62 o 2 8 0 6376.31 7085.67 66.40 o 3 8 0 242.84 255.10 17.12 o 4 8 0 9144.56 8829.96 80.86 o 5 8 0 1.91 1.37 18.24 o 6 8 0 16007.38 15819.28 229.41 o 7 8 0 12.83 -12.20 17.55 o 8 8 0 1019.35 1050.19 63.97 o 9 8 0 29.50 4.56 20.10 o 10 8 0 118.41 113.82 25.91 o 11 8 0 4.42 -26.07 27.43 o 12 8 0 3687.40 3654.80 97.99 o 13 8 0 1040.71 919.97 61.63 o 14 8 0 2806.66 3210.69 101.68 o 1 9 0 11969.12 12520.19 117.94 o 2 9 0 10526.36 10143.08 102.50 o 3 9 0 8747.36 9151.93 90.24 o 4 9 0 5876.94 5708.68 70.65 o 5 9 0 4208.82 4157.36 98.55 o 6 9 0 122.35 165.50 20.87 o 7 9 0 5332.77 5509.61 81.21 o 8 9 0 4660.26 4853.56 82.35 o 9 9 0 1896.10 1878.91 96.70 o 10 9 0 7.31 -0.34 24.02 o 11 9 0 4592.98 4467.86 107.36 o 12 9 0 664.66 964.52 63.51 o 13 9 0 1308.86 1202.77 70.07 o 0 10 0 5005.78 4651.96 155.41 o 1 10 0 2475.49 2436.35 75.33 o 2 10 0 9780.79 9665.76 122.69 o 3 10 0 993.28 850.51 40.80 o 4 10 0 446.83 547.17 70.09 o 5 10 0 32.07 27.67 20.69 o 6 10 0 3140.87 3128.00 67.38 o 7 10 0 244.46 323.66 31.37 o 8 10 0 2716.70 3038.24 80.64 o 9 10 0 343.27 356.12 38.39 o 10 10 0 3341.77 3821.56 96.06 o 11 10 0 55.27 7.93 44.28 o 12 10 0 2311.16 2371.93 87.73 o 1 11 0 8347.73 8390.29 174.96 o 2 11 0 601.13 728.00 40.64 o 3 11 0 2967.32 3080.83 68.65 o 4 11 0 131.26 192.26 31.65 o 5 11 0 693.57 653.71 39.25 o 6 11 0 314.60 350.22 40.30 o 7 11 0 4395.39 4399.38 85.81 o 8 11 0 2364.08 2639.57 86.49 o 9 11 0 2242.97 2318.03 171.73 o 10 11 0 507.96 481.30 51.41 o 11 11 0 2484.59 2522.11 133.06 o 0 12 0 1349.54 1335.60 89.83 o 1 12 0 230.04 336.20 42.16 o 2 12 0 2978.59 3049.91 90.69 o 3 12 0 501.86 653.21 51.88 o 4 12 0 3181.40 3309.69 75.46 o 5 12 0 128.03 121.99 29.52 o 6 12 0 3531.67 3735.52 133.07 o 7 12 0 2713.66 3141.25 96.42 o 8 12 0 1389.70 1238.34 167.24 o 9 12 0 394.49 366.01 48.34 o 10 12 0 1042.46 723.38 81.60 o 1 13 0 797.07 700.36 70.65 o 2 13 0 55.86 0.12 61.24 o 3 13 0 3249.67 3363.29 100.00 o 4 13 0 312.63 354.16 46.65 o 5 13 0 4549.50 5370.29 147.32 o 6 13 0 17.00 -8.79 32.52 o 7 13 0 2061.16 1811.23 112.33 o 8 13 0 218.34 113.65 56.90 o -17 0 1 1969.27 1907.40 78.61 o -15 0 1 307.30 282.18 38.97 o -13 0 1 18121.82 18162.23 205.63 o -11 0 1 20631.50 20783.73 447.55 o -9 0 1 39960.95 39938.87 316.77 o -7 0 1 569.86 266.59 16.50 o -5 0 1 10420.32 8308.78 71.53 o -3 0 1 72116.72 79912.13 1221.14 o -1 0 1 116290.09 114201.39 1009.42 o 1 0 1 55075.27 59877.99 1419.18 o 3 0 1 54340.27 80791.96 629.66 o 5 0 1 13731.58 22240.80 148.31 o 7 0 1 7190.62 7279.91 73.23 o 9 0 1 50986.24 48176.61 527.30 o 11 0 1 10993.75 11105.49 141.57 o 13 0 1 332.52 388.32 38.53 o 15 0 1 87.37 114.13 33.00 o 17 0 1 2207.01 2234.00 84.89 o -17 1 1 377.73 495.53 47.81 o -16 1 1 1880.34 1725.68 58.64 o -15 1 1 248.92 166.72 24.67 o -14 1 1 6395.88 6437.02 88.26 o -13 1 1 3186.51 3043.18 56.34 o -12 1 1 5935.36 6408.52 83.12 o -11 1 1 907.53 710.78 39.08 o -10 1 1 16300.17 16316.90 125.39 o -9 1 1 2002.13 1348.54 29.55 o -8 1 1 12764.70 12824.86 80.84 o -7 1 1 9334.27 6989.04 50.12 o -6 1 1 916.28 919.74 30.69 o -5 1 1 328.02 388.19 24.02 o -4 1 1 13128.56 15111.99 73.95 o -3 1 1 34083.71 27665.71 225.17 o -2 1 1 15328.17 15004.33 82.47 o -1 1 1 4117.43 3066.46 23.57 o 0 1 1 90237.77 96941.42 438.75 o 1 1 1 265.13 134.32 11.30 o 2 1 1 6921.91 9424.91 130.21 o 3 1 1 19818.10 15595.73 141.06 o 4 1 1 15335.37 20654.73 95.30 o 5 1 1 7411.56 6729.61 45.55 o 6 1 1 318.32 561.70 17.08 o 7 1 1 6631.90 4559.55 40.30 o 8 1 1 22595.93 23446.02 120.38 o 9 1 1 2765.13 2745.52 34.40 o 10 1 1 20132.67 19591.10 142.97 o 11 1 1 1282.80 1038.86 36.29 o 12 1 1 2330.85 2680.40 52.13 o 13 1 1 688.91 666.67 32.70 o 14 1 1 2292.73 2279.11 53.09 o 15 1 1 99.31 121.55 28.99 o 16 1 1 732.36 683.17 44.41 o 17 1 1 70.19 189.64 49.91 o 18 1 1 7027.85 7518.99 216.87 o -17 2 1 8401.31 8824.12 139.58 o -16 2 1 185.56 123.82 32.00 o -15 2 1 8932.90 9359.41 114.49 o -14 2 1 589.44 665.34 37.82 o -13 2 1 10673.80 10302.54 113.88 o -12 2 1 768.87 611.30 29.76 o -11 2 1 185.59 153.76 20.02 o -10 2 1 2551.70 2461.36 49.62 o -9 2 1 7068.74 8532.44 70.02 o -8 2 1 356.45 138.13 10.79 o -7 2 1 25658.60 24424.47 119.82 o -6 2 1 209.46 373.11 14.20 o -5 2 1 58772.38 54845.29 241.24 o -4 2 1 19.68 288.30 12.42 o -3 2 1 676.27 1251.89 23.86 o -2 2 1 2576.55 5466.72 33.44 o -1 2 1 134.74 549.00 9.82 o 0 2 1 103.80 81.91 8.59 o 1 2 1 29124.28 40432.07 169.06 o 2 2 1 7587.69 5404.94 34.30 o 3 2 1 97373.66 103327.71 666.82 o 4 2 1 159.23 288.52 13.66 o 5 2 1 87430.74 90800.07 627.95 o 6 2 1 8321.90 6731.91 51.19 o 7 2 1 6614.03 7633.87 59.50 o 8 2 1 458.68 677.99 19.01 o 9 2 1 502.42 847.64 26.92 o 10 2 1 97.41 42.19 12.73 o 11 2 1 133.13 165.62 20.55 o 12 2 1 2066.53 1967.27 44.30 o 13 2 1 11011.41 11153.74 119.80 o 14 2 1 470.76 461.52 38.56 o 15 2 1 6492.80 6818.24 113.13 o 16 2 1 144.58 223.69 34.52 o 17 2 1 4600.90 4268.13 94.90 o 18 2 1 25.57 30.29 56.31 o -17 3 1 240.39 305.48 56.72 o -16 3 1 9348.31 9945.76 166.71 o -15 3 1 61.25 69.20 44.20 o -14 3 1 10922.46 10959.02 136.77 o -13 3 1 3.41 10.19 18.28 o -12 3 1 3180.73 3383.13 107.66 o -11 3 1 777.36 812.47 32.97 o -10 3 1 252.01 475.40 27.83 o -9 3 1 16.21 -6.96 11.36 o -8 3 1 6356.68 7059.29 61.96 o -7 3 1 5569.56 5412.33 55.99 o -6 3 1 47221.91 43747.98 181.30 o -5 3 1 6283.51 6153.98 52.13 o -4 3 1 29674.24 27359.71 186.17 o -3 3 1 4492.62 3307.63 30.81 o -2 3 1 170.65 300.49 13.37 o -1 3 1 262.77 262.43 10.06 o 0 3 1 122.26 971.81 15.39 o 1 3 1 1738.18 859.06 16.82 o 2 3 1 12116.19 14035.26 72.25 o 3 3 1 1204.68 853.26 16.80 o 4 3 1 71376.82 70342.18 472.54 o 5 3 1 388.14 591.47 16.12 o 6 3 1 64298.33 68546.67 635.98 o 7 3 1 1053.36 613.70 18.96 o 8 3 1 5593.38 6941.91 54.87 o 9 3 1 570.29 605.26 22.98 o 10 3 1 168.84 273.92 18.43 o 11 3 1 1152.82 996.53 38.88 o 12 3 1 2129.53 2046.08 48.29 o 13 3 1 105.55 62.18 24.77 o 14 3 1 8759.88 8888.35 128.31 o 15 3 1 39.18 50.21 27.36 o 16 3 1 4512.05 4628.08 96.33 o 17 3 1 199.18 289.59 47.25 o 18 3 1 1484.19 1497.18 110.27 o -17 4 1 3381.79 3144.62 142.76 o -16 4 1 233.95 303.35 36.65 o -15 4 1 3916.07 3815.55 140.79 o -14 4 1 2082.00 2201.77 63.87 o -13 4 1 4056.92 3873.25 78.93 o -12 4 1 13.73 1.89 17.92 o -11 4 1 16828.78 16784.80 227.92 o -10 4 1 1293.81 1295.12 33.64 o -9 4 1 8485.62 8798.23 82.02 o -8 4 1 20550.23 19157.95 117.34 o -7 4 1 3344.94 3632.49 37.60 o -6 4 1 263.17 152.32 10.89 o -5 4 1 504.26 489.05 19.90 o -4 4 1 2194.72 971.87 23.96 o -3 4 1 5903.78 6386.23 61.02 o -2 4 1 17761.69 15457.97 81.02 o -1 4 1 23438.19 23585.10 98.23 o 0 4 1 3530.51 2860.14 27.91 o 1 4 1 70262.54 76773.95 276.43 o 2 4 1 20984.89 16593.96 92.86 o 3 4 1 7901.24 9184.05 55.69 o 4 4 1 636.24 500.45 17.25 o 5 4 1 8653.27 10441.62 63.80 o 6 4 1 2502.37 1401.66 23.33 o 7 4 1 11088.12 11997.40 116.70 o 8 4 1 8937.51 7640.64 59.64 o 9 4 1 12604.96 12967.23 94.58 o 10 4 1 6893.88 6700.55 66.11 o 11 4 1 9898.33 9803.72 121.90 o 12 4 1 600.67 581.09 40.68 o 13 4 1 4037.91 3983.77 80.00 o 14 4 1 12.91 14.09 28.18 o 15 4 1 1203.67 1217.21 52.65 o 16 4 1 2626.36 2836.66 113.20 o -16 5 1 656.47 413.58 40.16 o -15 5 1 218.57 160.16 30.92 o -14 5 1 3024.91 2762.33 87.78 o -13 5 1 97.59 102.11 27.19 o -12 5 1 18246.87 18591.85 165.74 o -11 5 1 635.47 669.97 39.03 o -10 5 1 27150.58 26775.54 159.20 o -9 5 1 85.80 117.65 16.07 o -8 5 1 3642.28 3700.51 45.41 o -7 5 1 4509.02 4381.38 43.95 o -6 5 1 1106.70 667.40 20.42 o -5 5 1 569.50 577.79 19.89 o -4 5 1 615.64 474.25 24.94 o -3 5 1 2661.28 2641.03 28.28 o -2 5 1 23944.92 21683.98 147.99 o -1 5 1 18946.60 21122.85 126.17 o 0 5 1 74046.22 69478.26 361.19 o 1 5 1 1493.87 1090.11 23.49 o 2 5 1 8320.71 9175.94 61.48 o 3 5 1 4073.13 3843.82 36.92 o 4 5 1 104.11 476.85 16.10 o 5 5 1 1512.41 1812.81 24.91 o 6 5 1 5298.70 6479.91 50.56 o 7 5 1 1298.09 1262.99 24.32 o 8 5 1 26780.95 26819.55 155.79 o 9 5 1 716.86 728.83 49.59 o 10 5 1 21877.05 21405.66 373.35 o 11 5 1 523.58 446.86 51.63 o 12 5 1 2565.02 2469.46 60.94 o 13 5 1 295.23 266.69 30.88 o 14 5 1 107.82 47.73 33.16 o 15 5 1 36.76 27.90 33.65 o 16 5 1 585.93 505.97 54.09 o -15 6 1 2752.81 2512.04 89.95 o -14 6 1 37.83 55.62 34.83 o -13 6 1 4517.58 4465.75 103.84 o -12 6 1 953.23 1013.20 45.91 o -11 6 1 9461.48 9390.01 112.21 o -10 6 1 252.24 289.57 24.37 o -9 6 1 7362.68 7190.65 86.48 o -8 6 1 445.50 272.56 18.76 o -7 6 1 4776.65 5064.96 47.88 o -6 6 1 1820.80 1625.51 30.03 o -5 6 1 3392.94 4109.48 39.66 o -4 6 1 3918.85 3044.48 52.51 o -3 6 1 5698.79 5911.78 46.45 o -2 6 1 2272.35 1439.50 23.88 o -1 6 1 19019.34 17983.44 102.11 o 0 6 1 2403.41 2378.08 27.40 o 1 6 1 15545.96 15519.37 81.64 o 2 6 1 3393.33 2295.65 29.71 o 3 6 1 5335.67 7015.58 49.82 o 4 6 1 10811.05 11031.71 84.12 o 5 6 1 7923.78 9841.79 65.95 o 6 6 1 3681.37 3394.86 54.95 o 7 6 1 23480.43 24037.58 134.87 o 8 6 1 1064.78 791.00 26.05 o 9 6 1 8992.51 9068.71 120.28 o 10 6 1 398.74 380.26 31.46 o 11 6 1 4110.90 4174.48 75.50 o 12 6 1 1514.73 1687.69 128.35 o 13 6 1 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