#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018048.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_2018048_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 104.878 _cell_angle_gamma 90.000 _cell_length_a 10.5173 _cell_length_b 17.5635 _cell_length_c 19.4889 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.7419 _[local]_cod_data_source_file bi30091sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab88 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 673.55 _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 2702.65 3514.76 201.96 o 4 0 0 11520.91 8631.96 224.92 o 6 0 0 110736.86 107101.66 1128.16 o 8 0 0 15177.35 15088.21 383.50 o 10 0 0 596.36 436.37 263.45 o 12 0 0 1567.18 2017.66 356.62 o 2 1 0 60107.15 68297.08 917.18 o 3 1 0 6445.35 8930.32 222.55 o 4 1 0 20961.08 21921.12 249.72 o 5 1 0 27.82 198.82 174.97 o 6 1 0 64409.37 61068.61 528.31 o 7 1 0 5607.89 5258.89 161.08 o 8 1 0 1368.80 1173.41 148.65 o 9 1 0 1031.88 755.30 198.98 o 10 1 0 3910.18 3966.97 212.64 o 11 1 0 827.24 531.59 213.20 o 12 1 0 22556.99 22769.24 469.12 o 1 2 0 124313.34 123435.82 405.01 o 2 2 0 21106.62 23787.77 182.95 o 3 2 0 294.51 359.05 97.52 o 4 2 0 15860.80 14822.63 241.20 o 5 2 0 35742.27 33974.52 636.34 o 6 2 0 48984.60 48054.70 486.23 o 7 2 0 4343.21 4300.50 156.64 o 8 2 0 14420.61 14304.78 225.02 o 9 2 0 3415.50 3384.35 220.24 o 10 2 0 903.52 818.74 217.31 o 11 2 0 426.49 321.32 210.19 o 12 2 0 798.79 718.26 305.03 o 1 3 0 28393.52 34233.38 299.68 o 2 3 0 2416.54 2088.18 76.00 o 3 3 0 36346.05 44956.41 706.39 o 4 3 0 13004.69 9729.30 262.51 o 5 3 0 799.46 554.22 135.03 o 6 3 0 4658.92 4730.87 143.32 o 7 3 0 10800.09 10311.41 187.99 o 8 3 0 7355.77 7406.02 302.16 o 9 3 0 3637.95 3538.71 220.01 o 10 3 0 5731.99 5687.96 261.08 o 11 3 0 6769.11 7016.02 292.77 o 12 3 0 6505.87 6275.04 350.01 o 13 3 0 1484.62 1577.68 564.62 o 0 4 0 96633.09 102522.05 562.45 o 1 4 0 37362.86 38413.92 1034.23 o 2 4 0 15440.17 13876.90 127.74 o 3 4 0 2216.79 2208.00 71.71 o 4 4 0 21216.48 22435.51 183.99 o 5 4 0 25992.58 27041.26 582.30 o 6 4 0 5880.77 5455.61 143.82 o 7 4 0 13509.51 14172.79 255.46 o 8 4 0 7705.90 8196.95 213.73 o 9 4 0 18835.38 18843.57 329.06 o 10 4 0 3158.81 3061.02 236.51 o 11 4 0 488.83 567.11 228.26 o 12 4 0 711.58 862.31 300.87 o 13 4 0 27.22 -5.43 534.22 o 1 5 0 1782.83 2265.53 140.20 o 2 5 0 3001.58 4762.58 121.83 o 3 5 0 130399.95 121337.50 451.52 o 4 5 0 478.47 1460.48 92.49 o 5 5 0 510.17 860.55 115.91 o 6 5 0 4.73 -6.73 105.10 o 7 5 0 321.03 336.81 123.86 o 8 5 0 23086.39 23271.63 336.33 o 9 5 0 8165.03 8045.11 260.83 o 10 5 0 6434.41 6910.23 268.06 o 11 5 0 3248.05 2909.07 369.30 o 12 5 0 17.99 -35.83 484.27 o 13 5 0 282.88 56.46 578.74 o 0 6 0 16093.58 17580.33 329.00 o 1 6 0 14034.58 14127.54 208.15 o 2 6 0 31479.58 35700.20 598.89 o 3 6 0 1848.48 1533.59 84.85 o 4 6 0 99483.17 99257.14 984.01 o 5 6 0 162.88 205.52 141.35 o 6 6 0 899.77 982.93 103.64 o 7 6 0 8436.23 8301.97 166.86 o 8 6 0 1610.63 1419.62 159.26 o 9 6 0 9311.87 9290.69 263.23 o 10 6 0 17309.35 17640.77 507.67 o 11 6 0 3052.70 2858.83 375.21 o 12 6 0 221.60 74.92 457.13 o 1 7 0 63303.62 67770.33 851.27 o 2 7 0 128253.02 128158.27 1814.93 o 3 7 0 32442.09 33702.82 484.20 o 4 7 0 3885.80 3261.04 116.70 o 5 7 0 13148.81 13811.89 188.04 o 6 7 0 106.29 113.64 130.79 o 7 7 0 12958.69 12527.39 267.99 o 8 7 0 25009.87 25167.61 487.25 o 9 7 0 1964.99 1768.61 189.61 o 10 7 0 5531.32 5470.49 538.56 o 11 7 0 94.61 120.18 345.35 o 12 7 0 524.32 -94.47 507.07 o 0 8 0 18010.46 19084.17 393.06 o 1 8 0 4813.28 6090.30 282.31 o 2 8 0 34897.30 37429.83 850.73 o 3 8 0 657.73 309.22 140.47 o 4 8 0 98821.59 97501.06 1151.66 o 5 8 0 36151.46 36102.02 417.99 o 6 8 0 22.41 140.27 152.71 o 7 8 0 12411.37 11764.64 313.21 o 8 8 0 284.21 10.73 236.07 o 9 8 0 8.79 -98.81 376.78 o 10 8 0 12751.71 13039.48 601.54 o 11 8 0 7506.81 8401.99 586.34 o 12 8 0 223.60 92.29 486.44 o 1 9 0 112787.53 117563.76 894.71 o 2 9 0 21859.03 23025.66 444.10 o 3 9 0 526.18 703.39 146.20 o 4 9 0 663.81 616.32 95.83 o 5 9 0 6920.78 7224.37 149.24 o 6 9 0 144.11 339.96 182.73 o 7 9 0 23049.21 23046.80 468.53 o 8 9 0 10285.00 9088.22 469.07 o 9 9 0 1463.64 1474.53 403.92 o 10 9 0 4501.82 5476.82 505.99 o 11 9 0 992.17 1008.72 456.04 o 12 9 0 85.14 250.82 523.36 o 0 10 0 392.36 682.79 181.01 o 1 10 0 20754.81 22271.76 272.92 o 2 10 0 21329.29 19902.14 496.76 o 3 10 0 2260.75 2005.63 159.56 o 4 10 0 11590.75 11219.88 151.05 o 5 10 0 50013.41 51002.88 659.11 o 6 10 0 1874.47 1999.69 126.52 o 7 10 0 4057.55 4240.66 218.49 o 8 10 0 4824.17 4884.11 276.91 o 9 10 0 1908.73 2053.26 408.26 o 10 10 0 1096.56 939.22 414.78 o 11 10 0 11201.13 11931.90 604.25 o 12 10 0 114.01 -158.73 365.29 o 1 11 0 52533.82 54024.88 462.57 o 2 11 0 738.14 562.88 178.07 o 3 11 0 501.15 450.91 120.84 o 4 11 0 1862.34 2092.65 108.24 o 5 11 0 8058.84 8400.77 163.06 o 6 11 0 3260.36 3211.01 140.44 o 7 11 0 38911.25 39081.19 423.65 o 8 11 0 0.81 -38.65 201.25 o 9 11 0 606.61 414.40 276.82 o 10 11 0 63.76 -232.02 310.12 o 11 11 0 2367.24 2688.23 385.26 o 12 11 0 744.93 484.27 523.36 o 0 12 0 493.39 657.15 203.58 o 1 12 0 17692.33 16631.15 271.50 o 2 12 0 132.69 312.24 183.32 o 3 12 0 1641.37 1699.88 140.71 o 4 12 0 607.22 651.56 104.62 o 5 12 0 28487.82 29105.31 450.33 o 6 12 0 6024.02 6077.88 165.12 o 7 12 0 899.47 705.52 201.90 o 8 12 0 754.04 883.45 291.80 o 9 12 0 4.42 -125.87 300.07 o 10 12 0 2595.79 2254.23 349.23 o 11 12 0 7194.93 8179.24 441.85 o 1 13 0 21277.03 22065.78 336.29 o 2 13 0 2709.10 2556.41 231.71 o 3 13 0 5834.70 6275.22 187.84 o 4 13 0 654.80 616.27 118.63 o 5 13 0 18887.64 17648.01 415.79 o 6 13 0 5870.96 6360.86 178.51 o 7 13 0 12315.45 13441.88 395.44 o 8 13 0 7898.78 8612.98 365.19 o 9 13 0 3419.68 3105.73 341.75 o 10 13 0 528.28 681.78 351.17 o 11 13 0 38.09 -20.63 504.90 o 0 14 0 39292.36 36356.13 701.43 o 1 14 0 211.51 312.47 184.67 o 2 14 0 4064.85 3422.02 263.27 o 3 14 0 4454.75 4663.24 211.06 o 4 14 0 21977.76 22918.71 251.92 o 5 14 0 1653.32 1846.74 163.22 o 6 14 0 5962.61 5989.57 186.03 o 7 14 0 7139.16 7486.17 343.06 o 8 14 0 912.31 1139.93 457.67 o 9 14 0 6218.35 7383.60 519.02 o 10 14 0 3794.46 3724.32 565.71 o 1 15 0 14470.38 14396.73 388.94 o 2 15 0 9643.94 9052.39 509.24 o 3 15 0 35744.72 34359.16 479.93 o 4 15 0 28.62 283.32 164.32 o 5 15 0 22555.42 22483.58 300.27 o 6 15 0 3652.44 4073.22 301.50 o 7 15 0 863.83 575.60 277.28 o 8 15 0 3166.19 3434.90 348.77 o 9 15 0 6723.82 7921.22 623.80 o 10 15 0 1554.38 1434.35 534.22 o 0 16 0 476.78 438.67 359.40 o 1 16 0 13786.30 12416.49 386.17 o 2 16 0 1124.29 606.97 435.41 o 3 16 0 18080.54 19329.98 412.27 o 4 16 0 3796.50 3873.64 301.06 o 5 16 0 1144.46 583.99 279.39 o 6 16 0 28.98 -24.18 260.50 o 7 16 0 3447.34 3210.53 325.59 o 8 16 0 48.06 -50.78 315.40 o 9 16 0 12773.65 14929.87 659.09 o 1 17 0 2263.02 2408.79 311.32 o 2 17 0 167.15 181.33 438.67 o 3 17 0 32101.54 29308.77 500.84 o 4 17 0 698.13 776.35 276.70 o 5 17 0 22593.67 25521.11 749.75 o 6 17 0 590.64 549.56 279.63 o 7 17 0 653.90 680.08 310.50 o 8 17 0 80.37 42.35 428.89 o 0 18 0 2709.29 2321.46 435.41 o 1 18 0 8073.70 8248.27 383.81 o 2 18 0 705.51 686.23 471.24 o 3 18 0 5903.39 6814.84 346.29 o 4 18 0 41.03 -14.26 284.75 o 5 18 0 2938.43 2830.24 318.73 o 6 18 0 1405.09 1113.23 298.74 o 7 18 0 3457.22 3253.08 450.61 o 8 18 0 1540.54 1767.70 485.36 o 1 19 0 1750.49 1790.50 497.30 o 2 19 0 385.98 -47.78 466.90 o 3 19 0 14363.51 14877.18 430.30 o 4 19 0 2380.70 2249.71 316.14 o 5 19 0 3883.64 3857.84 344.80 o 6 19 0 5111.58 5724.38 464.73 o 7 19 0 335.23 584.17 438.67 o 0 20 0 11490.51 11402.08 644.97 o 1 20 0 1144.20 1340.97 496.21 o 2 20 0 907.53 856.70 502.73 o 3 20 0 1101.57 1146.89 300.99 o 4 20 0 24.09 58.63 381.12 o 5 20 0 131.67 453.87 422.38 o 6 20 0 9898.36 10623.55 560.28 o 1 21 0 3590.76 3736.27 583.08 o 3 21 0 1683.54 1674.32 444.10 o 4 21 0 4532.30 5000.15 501.64 o 5 21 0 3090.77 3786.21 485.36 o 2 22 0 3098.09 3848.11 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