#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218776.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_2218776_Fobs loop_ _publ_author_name 'Baranowska, Katarzyna' 'Liadis, Ksymena' 'Wojnowski, Wies\/law' _publ_section_title ; Ammonium tri-tert-butoxysilanethiolate ; _journal_coeditor_code NG2465 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1329 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.336 _cell_angle_gamma 90.000 _cell_length_a 11.9981 _cell_length_b 12.5580 _cell_length_c 24.8181 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file ng2465Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KSYM2 in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 306.87 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 19564.77 24915.89 318.84 o 3 0 0 526.22 560.05 24.67 o 4 0 0 8583.68 9575.78 165.98 o 5 0 0 1256.11 1298.68 33.94 o 6 0 0 11827.75 12807.39 46.32 o 7 0 0 2803.35 2646.39 28.85 o 8 0 0 650.19 587.48 26.37 o 9 0 0 4.67 2.95 28.39 o 10 0 0 4.02 -5.61 30.75 o 11 0 0 3954.70 4183.92 44.35 o 12 0 0 77.92 80.48 33.20 o 13 0 0 1647.87 1821.79 57.83 o 14 0 0 323.77 374.21 53.47 o 1 1 0 12386.93 13376.98 101.01 o 2 1 0 455.48 530.53 8.48 o 3 1 0 7536.50 8831.59 62.62 o 4 1 0 1408.07 1351.96 14.75 o 5 1 0 945.31 891.38 14.21 o 6 1 0 345.28 355.86 14.76 o 7 1 0 484.52 523.96 16.03 o 8 1 0 11.22 -14.73 18.50 o 9 1 0 111.95 109.80 19.74 o 10 1 0 319.91 315.21 20.53 o 11 1 0 57.83 32.34 23.51 o 12 1 0 66.09 63.57 28.11 o 13 1 0 88.15 107.19 28.14 o 14 1 0 11.14 -6.28 38.15 o 0 2 0 19820.54 21040.31 155.91 o 1 2 0 3772.24 4536.60 64.90 o 2 2 0 1334.36 1268.29 68.43 o 3 2 0 3429.94 3278.61 22.74 o 4 2 0 20480.12 23503.78 160.89 o 5 2 0 641.04 557.08 14.24 o 6 2 0 81.75 88.47 14.21 o 7 2 0 2246.70 2195.18 19.82 o 8 2 0 371.57 312.66 18.26 o 9 2 0 1467.28 1425.82 24.74 o 10 2 0 898.23 886.23 23.99 o 11 2 0 281.29 252.32 24.48 o 12 2 0 157.11 176.39 26.27 o 13 2 0 784.63 774.41 27.03 o 1 3 0 250.86 224.13 17.82 o 2 3 0 3003.21 2834.90 21.93 o 3 3 0 1195.17 1232.34 19.97 o 4 3 0 79.21 97.61 17.76 o 5 3 0 136.86 140.27 19.13 o 6 3 0 560.88 552.85 49.38 o 7 3 0 1766.53 1881.80 27.41 o 8 3 0 44.68 59.83 25.39 o 9 3 0 1348.37 1459.94 30.63 o 10 3 0 1.75 0.78 29.68 o 11 3 0 25.04 18.56 31.04 o 12 3 0 376.45 360.53 31.83 o 13 3 0 10.12 65.96 58.30 o 0 4 0 1140.95 1281.87 30.40 o 1 4 0 5422.79 6052.54 42.27 o 2 4 0 0.05 17.14 15.61 o 3 4 0 1149.59 1379.26 27.20 o 4 4 0 1407.68 1557.06 22.01 o 5 4 0 144.70 259.39 18.97 o 6 4 0 1798.26 1895.61 25.65 o 7 4 0 63.96 52.54 24.01 o 8 4 0 233.20 254.02 26.06 o 9 4 0 85.98 39.27 52.21 o 10 4 0 0.14 -13.96 29.50 o 11 4 0 5.00 -18.44 30.36 o 12 4 0 15.62 -25.73 57.62 o 13 4 0 15.67 32.48 64.19 o 1 5 0 284.75 320.55 19.63 o 2 5 0 6465.06 7021.55 44.34 o 3 5 0 226.62 234.07 19.41 o 4 5 0 1704.51 1550.24 42.88 o 5 5 0 3878.15 3804.72 60.63 o 6 5 0 101.27 71.96 21.89 o 7 5 0 110.78 93.40 24.46 o 8 5 0 1295.63 1097.48 143.40 o 9 5 0 740.91 809.31 28.36 o 10 5 0 37.47 24.61 27.82 o 11 5 0 1423.28 1654.87 61.73 o 12 5 0 186.25 198.74 60.14 o 13 5 0 209.76 219.79 62.71 o 0 6 0 2700.31 2692.88 35.28 o 1 6 0 253.76 349.92 19.56 o 2 6 0 433.56 414.92 15.49 o 3 6 0 313.68 365.99 14.98 o 4 6 0 0.62 -8.63 20.92 o 5 6 0 123.51 167.79 21.91 o 6 6 0 606.81 617.53 29.46 o 7 6 0 15.35 8.73 24.81 o 8 6 0 140.99 124.74 27.33 o 9 6 0 5.63 -9.33 27.33 o 10 6 0 5.59 22.30 29.26 o 11 6 0 189.78 173.42 57.95 o 1 7 0 234.17 273.38 19.37 o 2 7 0 11468.17 10930.61 52.72 o 3 7 0 87.90 34.44 17.34 o 4 7 0 7648.59 7954.87 50.09 o 5 7 0 494.81 528.35 21.40 o 6 7 0 221.48 207.21 26.00 o 7 7 0 8.49 6.09 28.02 o 8 7 0 702.94 623.40 37.94 o 9 7 0 1089.88 1134.19 72.28 o 10 7 0 831.64 919.70 59.97 o 11 7 0 906.10 864.58 63.90 o 12 7 0 150.51 251.61 66.34 o 0 8 0 283.63 260.50 30.89 o 1 8 0 3407.36 3503.34 30.86 o 2 8 0 210.98 229.52 18.72 o 3 8 0 170.67 143.05 18.57 o 4 8 0 2.37 -19.37 19.37 o 5 8 0 919.09 813.12 45.40 o 6 8 0 9.11 -22.01 27.62 o 7 8 0 1885.08 1762.25 31.99 o 8 8 0 0.02 13.47 28.48 o 9 8 0 136.55 127.68 63.16 o 10 8 0 132.91 98.82 65.13 o 11 8 0 31.24 84.14 69.90 o 1 9 0 3.55 -3.73 23.64 o 2 9 0 235.68 214.16 20.33 o 3 9 0 889.99 892.45 20.37 o 4 9 0 2.83 -24.24 28.26 o 5 9 0 731.40 707.61 29.05 o 6 9 0 1862.77 1783.53 32.49 o 7 9 0 1288.39 1243.23 65.39 o 8 9 0 1168.10 1129.78 58.32 o 9 9 0 8.32 0.27 60.24 o 10 9 0 43.24 94.44 68.07 o 11 9 0 802.51 1053.99 70.25 o 0 10 0 54.06 28.24 40.42 o 1 10 0 701.01 792.52 41.58 o 2 10 0 504.81 586.59 21.82 o 3 10 0 214.44 180.29 29.14 o 4 10 0 10.72 -28.31 28.31 o 5 10 0 128.03 92.77 29.61 o 6 10 0 386.40 376.15 29.98 o 7 10 0 337.60 269.26 29.25 o 8 10 0 111.70 117.88 62.18 o 9 10 0 638.31 769.46 63.91 o 10 10 0 858.81 1031.26 65.51 o 1 11 0 0.05 -8.24 28.60 o 2 11 0 33.59 55.84 33.27 o 3 11 0 1584.27 1546.83 33.06 o 4 11 0 0.04 -32.45 32.45 o 5 11 0 5.79 11.22 31.69 o 6 11 0 53.59 43.32 30.81 o 7 11 0 32.46 72.66 61.21 o 8 11 0 0.08 -54.02 61.96 o 9 11 0 8.43 141.18 68.15 o 0 12 0 2088.82 2042.39 48.52 o 1 12 0 122.90 93.47 46.22 o 2 12 0 2501.78 2576.79 38.95 o 3 12 0 153.11 139.90 32.47 o 4 12 0 203.97 174.72 32.16 o 5 12 0 13.49 -30.94 30.94 o 6 12 0 684.88 725.10 64.49 o 7 12 0 309.59 316.61 66.81 o 8 12 0 189.39 155.11 68.06 o 1 13 0 1.49 -4.78 36.42 o 2 13 0 305.16 318.21 36.03 o 3 13 0 830.90 933.93 83.74 o 4 13 0 622.33 579.03 34.14 o 5 13 0 2.56 88.47 60.40 o 6 13 0 464.81 584.41 67.28 o 1 14 0 110.99 199.31 45.96 o 2 14 0 8.79 40.89 35.78 o 3 14 0 37.41 54.33 37.39 o 4 14 0 875.65 810.08 60.56 o -14 1 1 104.43 99.05 31.07 o -13 1 1 1053.94 1097.62 30.39 o -12 1 1 141.07 175.29 24.51 o -11 1 1 882.69 909.40 32.91 o -10 1 1 1232.47 1195.31 22.78 o -9 1 1 58.02 41.45 20.10 o -8 1 1 1157.18 1112.77 25.11 o -7 1 1 1257.47 1199.81 23.91 o -6 1 1 3837.77 4090.02 31.07 o -5 1 1 10.01 23.00 14.08 o -4 1 1 25576.31 29991.41 166.85 o -3 1 1 18.47 55.03 13.73 o -2 1 1 1781.95 1909.37 28.52 o -1 1 1 140.72 174.84 8.96 o 1 1 1 5319.23 3475.20 20.72 o 2 1 1 17298.19 20484.24 282.64 o 3 1 1 559.50 616.91 11.69 o 4 1 1 126.40 204.78 13.26 o 5 1 1 326.67 310.80 12.88 o 6 1 1 667.06 586.24 24.47 o 7 1 1 863.46 827.43 16.80 o 8 1 1 2025.13 1958.02 20.97 o 9 1 1 1528.15 1544.68 21.23 o 10 1 1 155.74 139.85 23.65 o 11 1 1 130.83 133.39 24.91 o 12 1 1 8.59 3.84 26.79 o 13 1 1 1119.64 1220.88 37.54 o -14 2 1 425.27 444.62 63.51 o -13 2 1 90.50 137.85 34.95 o -12 2 1 25.24 52.13 27.27 o -11 2 1 137.67 129.67 25.73 o -10 2 1 439.14 459.91 20.86 o -9 2 1 288.70 316.86 20.30 o -8 2 1 1.00 -0.17 18.65 o -7 2 1 1956.56 1861.30 19.53 o -6 2 1 1498.01 1558.87 17.42 o -5 2 1 4539.33 5131.21 57.45 o -4 2 1 183.63 287.23 16.97 o -3 2 1 54310.92 62455.32 241.21 o -2 2 1 698.04 986.98 17.08 o -1 2 1 32648.75 38090.92 173.30 o 0 2 1 1881.31 1925.58 59.48 o 1 2 1 12846.48 15125.86 43.45 o 2 2 1 809.61 729.24 14.57 o 3 2 1 2596.32 2712.04 15.80 o 4 2 1 766.88 857.35 33.15 o 5 2 1 202.53 227.96 14.43 o 6 2 1 362.13 369.12 15.28 o 7 2 1 34.13 22.60 17.53 o 8 2 1 54.79 33.19 20.38 o 9 2 1 12.92 -10.03 21.90 o 10 2 1 32.02 29.37 24.69 o 11 2 1 104.08 82.61 23.72 o 12 2 1 804.27 829.24 42.43 o 13 2 1 143.14 232.68 53.22 o -13 3 1 331.62 399.76 57.74 o -12 3 1 29.55 5.16 32.96 o -11 3 1 755.92 793.78 31.70 o -10 3 1 834.53 942.86 31.20 o -9 3 1 1851.96 1955.78 43.34 o -8 3 1 2578.56 2546.87 32.46 o -7 3 1 4012.54 3991.39 33.96 o -6 3 1 1161.40 1299.20 24.08 o -5 3 1 1257.55 1249.94 44.02 o -4 3 1 9361.29 11006.49 68.39 o -3 3 1 6636.01 6861.60 43.29 o -2 3 1 3015.67 2975.17 23.98 o -1 3 1 100.95 72.00 19.27 o 0 3 1 12076.77 14012.29 84.73 o 1 3 1 91.07 124.36 15.74 o 2 3 1 3092.70 2959.27 22.35 o 3 3 1 4313.62 4597.53 64.65 o 4 3 1 5770.45 6691.17 40.02 o 5 3 1 162.14 199.26 17.84 o 6 3 1 2085.04 2157.52 28.80 o 7 3 1 599.85 678.04 17.64 o 8 3 1 604.50 647.92 19.54 o 9 3 1 2175.58 2081.97 115.67 o 10 3 1 7.15 14.24 28.48 o 11 3 1 386.20 353.44 30.39 o 12 3 1 121.98 163.50 58.33 o 13 3 1 30.43 72.50 57.73 o -13 4 1 0.25 -43.59 67.01 o -12 4 1 269.46 225.19 32.01 o -11 4 1 296.86 307.73 30.54 o -10 4 1 373.33 353.07 30.63 o -9 4 1 3284.67 3588.86 39.24 o -8 4 1 47.93 -19.05 25.80 o -7 4 1 4.90 0.82 23.84 o -6 4 1 19.62 -0.40 21.35 o -5 4 1 8075.00 8728.60 40.20 o -4 4 1 7.95 -15.84 20.16 o -3 4 1 16329.77 18207.45 160.96 o -2 4 1 131.23 73.30 20.24 o -1 4 1 1339.04 1664.50 22.92 o 0 4 1 159.12 227.93 21.13 o 1 4 1 866.96 939.30 19.93 o 2 4 1 2237.26 2720.66 42.42 o 3 4 1 97.06 176.40 16.75 o 4 4 1 4852.00 5274.89 29.29 o 5 4 1 233.20 212.77 18.52 o 6 4 1 81.41 69.28 20.16 o 7 4 1 2819.89 2702.50 29.68 o 8 4 1 2969.24 2931.13 32.66 o 9 4 1 575.89 567.16 26.87 o 10 4 1 91.00 89.07 28.80 o 11 4 1 84.47 61.50 30.44 o 12 4 1 130.08 80.24 56.38 o 13 4 1 291.24 277.14 61.21 o -13 5 1 1.24 -28.53 62.41 o -12 5 1 336.06 362.03 62.82 o -11 5 1 90.28 86.02 30.50 o -10 5 1 493.76 552.31 29.32 o -9 5 1 90.20 70.46 34.76 o -8 5 1 1871.84 1730.27 30.93 o -7 5 1 802.31 790.66 25.52 o -6 5 1 65.30 69.13 24.17 o -5 5 1 3708.40 3447.45 30.59 o -4 5 1 170.90 89.64 20.96 o -3 5 1 427.61 547.00 20.07 o -2 5 1 4578.93 4420.29 22.36 o -1 5 1 3162.84 3105.54 25.23 o 0 5 1 2330.48 2536.93 38.41 o 1 5 1 10267.76 9893.34 82.17 o 2 5 1 4655.89 4898.58 20.78 o 3 5 1 5.15 21.32 13.36 o 4 5 1 1280.68 1506.86 45.26 o 5 5 1 1327.98 1301.74 22.33 o 6 5 1 773.04 814.36 22.37 o 7 5 1 79.42 84.62 24.20 o 8 5 1 193.67 217.68 43.41 o 9 5 1 306.60 362.01 25.23 o 10 5 1 33.84 4.09 27.80 o 11 5 1 81.80 65.24 59.65 o 12 5 1 3.16 -3.52 58.64 o 13 5 1 4.33 50.60 64.73 o -12 6 1 53.39 58.55 63.60 o -11 6 1 533.53 478.68 57.98 o -10 6 1 97.43 72.58 41.36 o -9 6 1 465.77 388.23 28.95 o -8 6 1 6992.11 7499.69 48.90 o -7 6 1 58.73 41.31 27.23 o -6 6 1 2398.21 2354.22 30.96 o -5 6 1 339.85 360.97 22.49 o -4 6 1 2217.45 2042.75 26.77 o -3 6 1 152.04 186.84 15.75 o -2 6 1 13538.21 14229.84 36.93 o -1 6 1 0.16 -5.17 19.14 o 0 6 1 12346.35 12762.10 41.95 o 1 6 1 990.43 927.21 30.19 o 2 6 1 4.04 7.94 14.22 o 3 6 1 503.57 428.46 21.80 o 4 6 1 3951.91 3687.04 32.95 o 5 6 1 27.04 20.19 21.35 o 6 6 1 2624.82 2664.89 29.78 o 7 6 1 321.95 329.88 27.78 o 8 6 1 438.26 401.25 26.70 o 9 6 1 509.45 416.65 39.91 o 10 6 1 369.01 301.10 53.82 o 11 6 1 3281.55 3673.20 73.79 o 12 6 1 131.85 129.96 64.23 o -12 7 1 266.84 299.10 67.43 o -11 7 1 3.39 -8.11 67.00 o -10 7 1 331.33 339.29 62.37 o -9 7 1 2.02 18.47 30.79 o -8 7 1 157.49 138.98 28.48 o -7 7 1 2932.46 2844.26 37.66 o -6 7 1 243.97 223.87 26.15 o -5 7 1 3212.54 3279.46 33.84 o -4 7 1 4.64 14.91 18.42 o -3 7 1 634.22 599.95 17.67 o -2 7 1 4389.24 4097.85 25.05 o -1 7 1 379.99 371.15 20.81 o 0 7 1 0.00 -14.93 21.36 o 1 7 1 1392.60 1233.55 22.05 o 2 7 1 560.45 544.37 16.06 o 3 7 1 529.14 592.68 23.25 o 4 7 1 274.68 255.09 18.84 o 5 7 1 835.29 817.46 16.66 o 6 7 1 50.06 91.28 24.80 o 7 7 1 1093.62 1010.86 27.25 o 8 7 1 177.37 124.97 30.41 o 9 7 1 0.69 -8.67 53.01 o 10 7 1 18.00 48.31 62.30 o 11 7 1 55.20 121.36 65.06 o 12 7 1 111.38 157.41 65.10 o -11 8 1 519.77 577.57 68.25 o -10 8 1 83.48 133.87 65.69 o -9 8 1 149.89 112.88 29.64 o -8 8 1 13.20 32.11 29.57 o -7 8 1 99.48 38.01 28.89 o -6 8 1 1116.96 1160.38 30.06 o -5 8 1 460.75 416.19 19.88 o -4 8 1 67.63 60.59 20.48 o -3 8 1 1603.47 1470.01 25.74 o -2 8 1 4293.71 4167.83 45.26 o -1 8 1 22.42 8.34 23.03 o 0 8 1 206.13 121.59 22.14 o 1 8 1 124.93 84.33 22.30 o 2 8 1 2712.14 2833.12 22.95 o 3 8 1 330.39 349.20 17.90 o 4 8 1 4843.93 4580.22 25.54 o 5 8 1 833.50 803.19 25.65 o 6 8 1 77.92 40.02 27.11 o 7 8 1 594.61 568.90 26.24 o 8 8 1 2.67 -2.41 27.09 o 9 8 1 239.66 182.01 56.61 o 10 8 1 817.93 869.76 62.76 o 11 8 1 454.49 629.30 65.86 o -11 9 1 140.07 227.76 69.60 o -10 9 1 13.03 62.63 65.87 o -9 9 1 219.56 196.37 61.26 o -8 9 1 0.59 -3.43 29.47 o -7 9 1 107.22 88.44 33.35 o -6 9 1 605.09 594.57 28.57 o -5 9 1 1262.51 1129.86 91.99 o -4 9 1 69.67 22.63 21.37 o -3 9 1 984.18 939.17 21.20 o -2 9 1 1137.19 1084.12 23.87 o -1 9 1 60.36 24.74 25.78 o 0 9 1 4.51 4.84 24.52 o 1 9 1 1157.65 1124.84 25.42 o 2 9 1 75.08 72.49 30.04 o 3 9 1 1436.47 1314.67 20.81 o 4 9 1 20.69 -26.61 26.61 o 5 9 1 387.14 360.23 27.43 o 6 9 1 40.82 53.45 30.72 o 7 9 1 117.51 92.62 28.49 o 8 9 1 83.96 62.70 59.21 o 9 9 1 131.40 86.56 59.21 o 10 9 1 186.67 184.70 65.45 o 11 9 1 54.95 143.35 71.66 o -10 10 1 167.53 211.75 65.24 o -9 10 1 235.78 318.89 66.12 o -8 10 1 398.85 430.86 59.64 o -7 10 1 177.72 186.25 29.99 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