#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018049.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_2018049_Fobs loop_ _publ_author_name 'Beheshti, Azizolla' 'Clegg, William' 'Ebrahimi Filoori, Nahid' 'Russo, Luca' _publ_section_title ; Two polymorphs of tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-\m~2~-sulfido-disulfido(\h^2^-tetrasulfido)ditungsten(V) with Z' = 1 and 2 ; _journal_coeditor_code BI3009 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m149 _journal_page_last m153 _journal_volume 67 _journal_year 2011 _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 90.343 _cell_angle_gamma 90.000 _cell_length_a 17.8602 _cell_length_b 18.8742 _cell_length_c 20.6188 _exptl_crystal_F_000 4080.00 _reflns_d_resolution_high 0.7834 _[local]_cod_data_source_file bi30092sup3.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab89 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1125.81 _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 4 0 0 42667.71 65178.97 1557.76 o 6 0 0 99207.54 90868.45 2052.48 o 8 0 0 7504.62 14224.24 1711.06 o 10 0 0 567.14 -268.72 2767.38 o 12 0 0 7385.50 10009.00 3201.74 o 14 0 0 47081.52 38440.12 4032.10 o 16 0 0 149357.59 149800.08 6285.03 o 18 0 0 147032.28 160915.97 7027.08 o 20 0 0 44797.97 44030.43 5718.31 o 3 1 0 16317.19 14133.28 1756.61 o 4 1 0 119.67 1050.56 1036.76 o 5 1 0 8247.58 11399.89 1257.45 o 6 1 0 12013.46 12445.12 1252.19 o 7 1 0 188439.38 236422.89 3923.25 o 8 1 0 111359.59 106562.87 2025.54 o 9 1 0 275234.94 276183.69 7645.01 o 10 1 0 134994.70 130284.34 5771.41 o 11 1 0 151328.66 138057.02 3246.27 o 12 1 0 20379.79 28277.59 5122.32 o 13 1 0 2700.29 1593.13 1742.65 o 14 1 0 3101.32 7444.34 2304.18 o 15 1 0 8667.43 4975.24 2605.01 o 16 1 0 14662.13 13217.03 2945.00 o 17 1 0 598.78 -54.57 3192.96 o 18 1 0 65.06 -3175.69 3175.69 o 19 1 0 7796.45 2761.09 2641.82 o 20 1 0 4529.60 1346.83 3365.75 o 21 1 0 445.78 -1487.06 3792.45 o 22 1 0 2203.08 1857.42 5623.18 o 2 2 0 18001.27 18499.80 1627.07 o 3 2 0 142516.70 135059.47 2400.58 o 4 2 0 3669.05 1592.20 1536.78 o 5 2 0 5795.69 6720.23 1269.13 o 6 2 0 24.82 73.27 1931.17 o 7 2 0 3862.08 4746.88 1234.03 o 8 2 0 2372.52 1479.89 1421.44 o 9 2 0 324.40 1506.39 908.54 o 10 2 0 2678.52 762.33 1838.15 o 11 2 0 2287.85 5124.15 2170.26 o 12 2 0 3658.11 2524.07 2647.09 o 13 2 0 281.66 1086.58 1710.24 o 14 2 0 10372.36 9962.87 2063.94 o 15 2 0 4246.92 4068.95 2018.14 o 16 2 0 15694.18 17038.13 2880.49 o 17 2 0 31536.50 34448.09 3348.47 o 18 2 0 282.54 1385.14 3124.39 o 19 2 0 13826.84 13721.59 3512.43 o 20 2 0 1199.39 -3485.27 3485.27 o 21 2 0 2675.07 -1178.02 3723.86 o 22 2 0 1360.07 1786.44 5590.69 o 2 3 0 163.03 102.98 1240.65 o 3 3 0 301.92 15282.76 10079.28 o 4 3 0 8673.33 6077.11 1750.49 o 5 3 0 152.77 884.54 1785.07 o 6 3 0 1093.09 2311.02 1247.61 o 7 3 0 509.57 1643.91 1220.00 o 8 3 0 4620.81 5480.94 1384.47 o 9 3 0 4283.36 3000.14 1825.25 o 10 3 0 17152.14 18164.18 2070.56 o 11 3 0 10353.07 14623.82 2933.47 o 12 3 0 215.15 -814.89 1613.48 o 13 3 0 9186.17 7327.97 1775.63 o 14 3 0 2.84 1436.39 1696.12 o 15 3 0 1993.03 4933.71 1892.12 o 16 3 0 3744.24 1560.20 2145.66 o 17 3 0 679.10 1029.73 2098.16 o 18 3 0 1058.86 -1473.92 3086.82 o 19 3 0 2892.74 2567.22 2158.64 o 20 3 0 430.07 3426.35 2860.28 o 21 3 0 292.96 -1438.21 5621.08 o 22 3 0 2878.11 1578.86 5573.17 o 0 4 0 321332.59 316982.38 3392.98 o 1 4 0 65962.95 89899.13 1649.23 o 2 4 0 145398.69 132005.95 2071.75 o 3 4 0 19097.61 21775.05 3051.68 o 4 4 0 167.15 -301.37 1779.23 o 5 4 0 9936.87 9393.86 1851.97 o 6 4 0 41607.46 39200.24 2243.76 o 7 4 0 59.97 638.02 1700.57 o 8 4 0 126.09 31843.14 17471.71 o 9 4 0 382.63 950.51 1751.18 o 10 4 0 73955.96 69248.27 2590.04 o 11 4 0 301.76 -46.33 1861.51 o 12 4 0 53669.04 63236.95 2505.48 o 13 4 0 57.37 562.09 1692.37 o 14 4 0 129.55 787.56 1406.00 o 15 4 0 118.99 1090.54 1754.27 o 16 4 0 23598.26 26417.33 2337.47 o 17 4 0 1488.94 3348.39 2151.38 o 18 4 0 74825.25 75244.18 4055.06 o 19 4 0 15706.04 16636.71 3473.42 o 20 4 0 13303.54 19704.60 3756.80 o 21 4 0 10196.92 7829.73 5453.98 o 22 4 0 12.07 -1303.82 5719.55 o 1 5 0 101576.52 125305.27 1783.41 o 2 5 0 43160.55 56917.02 1978.26 o 3 5 0 6582.17 1596.90 1585.35 o 4 5 0 109436.42 123753.77 2545.93 o 5 5 0 20059.27 20115.60 1907.04 o 6 5 0 55.25 2068.00 1745.55 o 7 5 0 313820.31 277727.38 12995.36 o 8 5 0 35001.18 29590.26 2246.31 o 9 5 0 438410.91 396391.53 16419.52 o 10 5 0 5262.75 -1721.31 4699.16 o 11 5 0 146198.55 122437.86 5432.44 o 12 5 0 25669.75 22731.94 2652.45 o 13 5 0 882.12 3275.84 1974.96 o 14 5 0 56682.49 56848.72 2442.10 o 15 5 0 3497.96 5145.81 2002.13 o 16 5 0 53985.66 57457.30 2698.71 o 17 5 0 7068.59 5666.57 3577.89 o 18 5 0 33.99 199.01 2381.97 o 19 5 0 7458.54 5066.13 6496.63 o 20 5 0 6475.15 11705.97 3852.89 o 21 5 0 3297.18 -1784.73 5831.12 o 0 6 0 108122.52 96319.97 3881.34 o 1 6 0 352521.72 316848.84 4259.05 o 2 6 0 49955.03 44435.71 1772.25 o 3 6 0 52247.23 54332.46 1966.88 o 4 6 0 20712.83 25643.92 1853.61 o 5 6 0 69574.71 74376.55 4928.15 o 6 6 0 37408.91 29950.09 2063.46 o 7 6 0 67347.43 65159.63 2502.42 o 8 6 0 24312.19 23282.28 3272.64 o 9 6 0 12672.57 17701.42 3442.21 o 10 6 0 13315.09 13150.13 2135.73 o 11 6 0 78948.39 80329.43 4455.35 o 12 6 0 225.90 106.07 1720.99 o 13 6 0 23687.36 17556.96 1893.32 o 14 6 0 12657.08 9518.09 2043.47 o 15 6 0 348.25 4127.36 3931.66 o 16 6 0 59456.41 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11197.55 12196.88 1764.92 o 4 8 0 1996.02 19720.47 11561.31 o 5 8 0 6697.96 5600.96 1914.22 o 6 8 0 4232.04 4755.98 2515.32 o 8 8 0 304.76 -417.93 2855.25 o 9 8 0 3384.01 4963.91 2574.14 o 10 8 0 2309.42 5581.39 3494.31 o 11 8 0 344.16 -815.35 1737.39 o 12 8 0 2504.94 2039.98 1847.58 o 13 8 0 12713.64 14411.93 1981.73 o 14 8 0 299.07 -335.65 1910.29 o 15 8 0 23509.59 21908.49 2399.36 o 16 8 0 136.99 -576.11 2124.90 o 17 8 0 12136.03 13732.90 2433.92 o 18 8 0 80.74 -3134.79 3134.79 o 19 8 0 877.28 1717.62 3053.14 o 20 8 0 587.39 -526.34 5308.52 o 1 9 0 26141.98 26824.76 2421.30 o 2 9 0 3366.76 4499.32 1572.97 o 3 9 0 37423.55 44931.48 2896.72 o 5 9 0 19397.34 24758.32 2648.93 o 6 9 0 163.24 -33.72 1578.54 o 7 9 0 1105.67 32018.19 18990.15 o 8 9 0 80.35 149.92 1654.16 o 9 9 0 39508.05 37789.05 2032.19 o 10 9 0 56.95 1291.18 2159.10 o 11 9 0 20512.27 20451.54 2618.34 o 12 9 0 23218.80 25712.23 2139.55 o 13 9 0 370.77 1232.88 1582.14 o 14 9 0 15745.88 13695.03 2132.41 o 15 9 0 5675.46 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