#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202166.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_2202166_Fobs loop_ _publ_author_name 'Chojnacki, Jaroslaw' 'Walaszewska, Agnieszka' 'Baum, Elke' 'Wojnowski, Wieslaw' _publ_section_title ; 4-(Tri-tert-butoxysilylthiomercurio)benzoic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m125 _journal_page_last m127 _journal_volume 59 _journal_year 2003 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.5989 _cell_length_b 22.5989 _cell_length_c 39.0154 _exptl_crystal_F_000 9472.00 _reflns_d_resolution_high 0.8133 _cod_data_source_file su6014Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pik4 mit allen Daten und num Absk in I41/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2182.92 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+3/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y-1, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y-1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 325579.16 279503.63 8150.12 o -2 4 0 220318.03 206335.53 7607.52 o 0 4 0 169607.92 171920.66 10479.06 o 2 4 0 380465.59 377712.88 8893.38 o 4 4 0 1972560.75 1981027.13 28036.29 o -4 6 0 260059.86 249647.31 6778.59 o -2 6 0 900245.56 848044.81 13495.21 o 0 6 0 2429314.50 2656728.75 26396.49 o 2 6 0 4765121.00 4989534.50 183388.72 o 4 6 0 3006481.75 3172924.50 94089.44 o 6 6 0 149442.94 156371.70 4310.14 o -6 8 0 451417.88 432212.63 9497.77 o -4 8 0 124968.38 137782.36 6083.95 o -2 8 0 814.14 2234.07 3005.44 o 0 8 0 246016.19 246978.41 10029.74 o 2 8 0 618123.13 664844.56 12105.92 o 4 8 0 680457.88 697507.19 20854.83 o 6 8 0 68377.08 69496.27 4850.04 o 8 8 0 60381.77 59182.66 3782.58 o -8 10 0 278573.28 275860.91 5283.57 o -6 10 0 284512.34 285955.97 8180.80 o -4 10 0 117912.70 116554.56 4927.07 o -2 10 0 1205140.00 1243276.88 19716.05 o 0 10 0 752749.88 845142.25 13407.41 o 2 10 0 426426.28 466356.97 9239.55 o 4 10 0 85672.88 86673.05 5825.72 o 6 10 0 126581.58 128599.32 4831.52 o 8 10 0 95597.99 90822.04 4739.46 o 10 10 0 218834.92 205678.41 5626.88 o -10 12 0 224501.66 213583.11 4599.14 o -8 12 0 18514.44 16124.25 3484.83 o -6 12 0 62877.12 61312.52 4622.36 o -4 12 0 303471.50 295371.22 12315.09 o -2 12 0 43013.24 45504.97 5389.30 o 0 12 0 1095503.50 1166977.00 13402.25 o 2 12 0 1398636.63 1514407.75 13526.20 o 4 12 0 403160.19 432420.09 8072.34 o 6 12 0 14765.45 17177.60 6337.02 o 8 12 0 16569.93 15297.02 3213.27 o 10 12 0 22185.56 22103.79 3364.11 o 12 12 0 16238.89 17155.47 3437.90 o -12 14 0 28947.63 31463.30 4128.30 o -10 14 0 150409.36 169000.67 7909.65 o -8 14 0 18974.67 22540.59 5656.12 o -6 14 0 893920.56 895385.13 19215.06 o -4 14 0 731276.31 719754.38 7094.14 o -2 14 0 192972.69 196198.95 4488.14 o 0 14 0 306897.50 307497.72 7101.38 o 2 14 0 382330.72 388975.13 7757.29 o 4 14 0 88444.97 88305.07 7060.07 o 6 14 0 133974.72 129746.17 7091.06 o 8 14 0 160744.59 161606.86 6316.36 o 10 14 0 17889.49 20544.95 4679.17 o 12 14 0 19997.68 21159.54 6032.30 o 14 14 0 7060.88 7888.64 3573.65 o -14 16 0 90968.64 98551.72 10659.82 o -12 16 0 39756.62 42048.73 5833.04 o -10 16 0 155784.63 161578.69 6698.54 o -8 16 0 31544.49 37406.81 4747.14 o -6 16 0 730992.06 750886.31 26176.99 o -4 16 0 788461.19 782159.31 11842.55 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34344.88 10251.82 o -18 20 0 294.79 -1409.95 7437.09 o -16 20 0 9759.76 11878.68 9368.66 o -14 20 0 3691.93 5428.04 6998.09 o -12 20 0 32790.38 33978.19 8418.37 o -10 20 0 102195.25 94676.91 8849.62 o -8 20 0 22950.05 21383.02 5959.53 o -6 20 0 35136.81 35093.43 4797.63 o -4 20 0 53279.22 54614.26 5576.79 o -2 20 0 284841.63 275616.38 9267.96 o 0 20 0 157615.28 154161.27 8374.47 o 2 20 0 27789.63 32201.55 7008.42 o 4 20 0 63935.66 62104.84 6130.43 o 6 20 0 55827.73 51620.61 8067.17 o 8 20 0 83991.39 92865.45 8025.86 o 10 20 0 379674.50 405434.84 9110.43 o 12 20 0 170449.05 162818.36 19535.26 o 14 20 0 13798.71 11663.64 4703.27 o 16 20 0 11689.41 15818.00 5267.15 o 18 20 0 136.19 10628.84 11026.51 o -16 22 0 30.91 -4121.39 7173.69 o -14 22 0 1275.00 3630.74 7106.55 o -12 22 0 3503.20 5830.88 6202.74 o -10 22 0 6463.17 3189.67 7354.08 o -8 22 0 2771.77 2047.48 4807.62 o -6 22 0 1354.43 285.00 5452.42 o -4 22 0 94021.20 94187.61 5032.28 o -2 22 0 321229.72 326456.41 13699.23 o 0 22 0 193085.25 187341.91 5207.84 o 2 22 0 1301.32 6275.04 7654.00 o 4 22 0 75754.17 76498.70 5970.33 o 6 22 0 38792.51 36922.04 7731.47 o 8 22 0 31700.03 37283.56 5273.10 o 10 22 0 135706.66 138649.25 11483.58 o 12 22 0 37808.96 36783.98 4830.13 o 14 22 0 9319.14 12904.44 5467.05 o 16 22 0 961.62 -334.83 5172.16 o -12 24 0 184.23 -9621.73 9621.73 o -10 24 0 2215.53 9120.76 6760.52 o -8 24 0 32102.55 25848.34 6991.37 o -6 24 0 26990.83 20477.03 6940.69 o -4 24 0 36.34 2608.53 5110.60 o -2 24 0 42737.06 36470.20 5195.74 o 0 24 0 35081.77 33349.59 4997.46 o 2 24 0 14.72 944.95 4795.94 o 4 24 0 31064.45 25136.32 6280.21 o 6 24 0 17229.85 17120.79 6027.14 o 8 24 0 3620.42 4148.60 5151.35 o 10 24 0 6670.58 7162.40 7951.41 o 12 24 0 360.72 -1586.04 7101.04 o -8 26 0 54069.93 37397.18 6786.34 o -6 26 0 58247.80 51006.02 6626.24 o -4 26 0 39653.45 36666.53 8401.22 o -2 26 0 9722.02 15634.63 5768.53 o 0 26 0 1188.39 858.72 7424.67 o 2 26 0 3018.59 6663.22 5196.19 o 4 26 0 3562.46 2386.07 9198.23 o 6 26 0 5191.98 788.01 6085.01 o 8 26 0 3370.46 4281.13 5757.77 o -1 2 1 396.55 1718.36 3392.07 o 1 2 1 5987.52 3124.98 2242.12 o -2 3 1 869778.50 775255.94 7866.05 o 0 3 1 42400.95 37511.59 5131.36 o 2 3 1 7381.06 8477.71 2526.24 o -3 4 1 32929.94 34458.89 2720.84 o -1 4 1 752230.19 697510.56 49397.21 o 1 4 1 1036345.19 1011755.88 14621.91 o 3 4 1 158468.33 151194.88 4248.90 o -4 5 1 1011282.94 985020.56 6972.02 o -2 5 1 882303.88 823836.69 25828.16 o 0 5 1 3232.71 4534.92 4603.16 o 2 5 1 69693.24 70868.56 4004.39 o 4 5 1 669871.00 672296.63 6113.26 o -5 6 1 1403709.25 1411680.88 7538.42 o -3 6 1 144184.72 141218.06 3439.11 o -1 6 1 1096266.50 1195083.00 18349.98 o 1 6 1 1816130.88 1848195.00 28885.39 o 3 6 1 107087.37 111993.60 3590.78 o 5 6 1 227728.34 216518.98 3725.73 o -6 7 1 1046582.50 982395.63 6075.43 o -4 7 1 865350.69 870658.00 7156.31 o -2 7 1 2946.39 4644.08 2566.31 o 0 7 1 350024.25 362909.34 7689.09 o 2 7 1 9005.46 8889.99 3129.13 o 4 7 1 498975.63 511077.63 7479.86 o 6 7 1 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