#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012668.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_2012668_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Fu, Changchun' 'Majchrzak, Agnieszka' 'Mloston, Grzegorz' 'Heimgartner, Heinz' _publ_section_title ; The dimer, trimer and 1,2,4-trithiolane of adamantanethione ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o231 _journal_page_last o234 _journal_volume 58 _journal_year 2002 _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 93.8719 _cell_angle_gamma 90.000 _cell_length_a 6.4567 _cell_length_b 12.0271 _cell_length_c 10.7163 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7106 _[local]_cod_data_source_file tr1020IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AM-69/Z-5 (HG0138)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.15 _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 1997.06 1898.13 30.32 o 4 0 0 329.75 339.75 4.64 o 6 0 0 284.98 276.14 4.91 o 8 0 0 3.40 1.37 2.29 o 2 1 0 426.40 423.43 3.90 o 3 1 0 110.80 99.46 1.01 o 4 1 0 267.32 256.51 2.66 o 5 1 0 225.34 224.02 2.60 o 6 1 0 21.17 20.97 0.73 o 7 1 0 173.21 165.20 3.33 o 8 1 0 81.85 79.22 3.50 o 9 1 0 29.19 25.94 2.46 o 0 2 0 1192.15 1081.80 34.11 o 1 2 0 417.96 403.01 3.45 o 2 2 0 506.40 471.33 6.89 o 3 2 0 110.53 130.35 1.35 o 4 2 0 775.13 779.32 6.88 o 5 2 0 288.17 311.90 3.99 o 6 2 0 26.68 27.91 1.17 o 7 2 0 26.25 25.99 1.20 o 8 2 0 167.10 182.10 6.67 o 1 3 0 46.80 42.27 0.56 o 2 3 0 61.73 57.84 0.68 o 3 3 0 375.86 366.17 3.39 o 4 3 0 9.28 10.55 0.54 o 5 3 0 1279.98 1314.10 12.35 o 6 3 0 0.20 0.17 0.44 o 7 3 0 444.43 479.06 8.66 o 8 3 0 40.22 39.95 3.07 o 1 4 0 523.71 534.33 4.28 o 2 4 0 1185.58 1116.70 9.20 o 3 4 0 0.23 0.40 0.21 o 4 4 0 183.38 169.33 2.14 o 5 4 0 10.38 8.64 0.36 o 6 4 0 24.04 20.29 0.94 o 7 4 0 4.98 5.14 0.81 o 8 4 0 12.86 9.17 2.19 o 1 5 0 2200.95 2325.24 19.67 o 2 5 0 68.46 66.49 1.42 o 3 5 0 356.68 357.68 3.08 o 4 5 0 25.35 25.82 0.57 o 5 5 0 88.45 90.41 1.27 o 6 5 0 21.88 17.25 0.63 o 7 5 0 212.96 215.78 6.07 o 8 5 0 2.41 2.91 2.38 o 0 6 0 5951.80 6117.20 103.44 o 1 6 0 1.11 2.63 0.21 o 2 6 0 699.84 668.43 7.50 o 3 6 0 9.69 11.97 0.37 o 4 6 0 244.41 252.38 2.87 o 5 6 0 323.45 304.76 4.03 o 6 6 0 67.58 60.38 1.66 o 7 6 0 0.61 0.78 1.43 o 8 6 0 122.34 129.25 5.63 o 1 7 0 11.52 14.40 0.36 o 2 7 0 96.53 86.06 1.02 o 3 7 0 92.15 93.54 1.23 o 4 7 0 236.05 232.18 2.95 o 5 7 0 379.56 403.98 5.93 o 6 7 0 0.89 1.15 0.74 o 7 7 0 356.71 388.28 10.33 o 8 7 0 177.82 172.43 7.04 o 0 8 0 0.13 2.19 0.59 o 1 8 0 0.53 0.35 0.36 o 2 8 0 615.18 607.16 6.03 o 3 8 0 13.47 11.40 0.42 o 4 8 0 97.10 97.63 1.70 o 5 8 0 16.70 17.84 0.93 o 6 8 0 5.04 4.19 0.81 o 7 8 0 28.08 24.70 2.12 o 1 9 0 1.77 3.13 0.39 o 2 9 0 152.92 146.00 1.78 o 3 9 0 458.62 474.90 5.37 o 4 9 0 10.24 10.90 0.63 o 5 9 0 296.99 298.76 5.96 o 6 9 0 20.95 21.05 1.39 o 7 9 0 249.41 261.44 9.21 o 0 10 0 571.95 645.77 12.56 o 1 10 0 44.61 47.11 1.15 o 2 10 0 222.93 228.82 2.62 o 3 10 0 16.41 12.97 0.68 o 4 10 0 40.91 40.49 1.27 o 5 10 0 1.93 1.15 0.86 o 6 10 0 12.58 8.50 1.33 o 7 10 0 48.67 47.14 3.70 o 1 11 0 43.14 48.47 1.41 o 2 11 0 0.43 0.20 0.60 o 3 11 0 32.69 32.59 1.25 o 4 11 0 26.40 27.36 1.45 o 5 11 0 197.93 201.08 5.41 o 6 11 0 59.58 59.01 2.63 o 0 12 0 103.45 98.79 3.55 o 1 12 0 4.22 2.50 0.85 o 2 12 0 25.36 28.52 1.35 o 3 12 0 66.37 61.43 1.80 o 4 12 0 38.39 35.23 1.80 o 5 12 0 7.64 3.68 1.82 o 6 12 0 0.56 -0.85 1.86 o 1 13 0 8.54 3.02 1.21 o 2 13 0 21.16 21.43 1.42 o 3 13 0 69.37 71.53 3.70 o 4 13 0 7.01 7.30 1.54 o 5 13 0 77.94 75.20 4.09 o 0 14 0 139.67 125.52 5.31 o 1 14 0 40.04 40.50 2.24 o 2 14 0 122.05 132.71 4.55 o 3 14 0 16.08 17.83 1.95 o 4 14 0 18.97 14.19 2.52 o 5 14 0 2.41 -1.44 5.06 o 1 15 0 13.95 8.92 1.69 o 2 15 0 21.80 23.02 2.12 o 3 15 0 15.93 14.92 1.87 o 4 15 0 4.20 3.12 3.09 o 0 16 0 35.52 35.37 4.06 o 1 16 0 0.01 0.03 2.12 o 2 16 0 25.95 22.47 2.74 o -9 0 1 4.27 3.51 4.90 o -7 0 1 683.63 710.27 20.64 o -5 0 1 58.54 50.01 1.37 o -3 0 1 325.31 406.93 4.77 o -1 0 1 62.26 60.11 1.15 o 1 0 1 3452.24 3172.03 130.07 o 3 0 1 385.04 396.22 5.17 o 5 0 1 5230.07 5164.19 76.98 o 7 0 1 161.07 161.57 6.19 o 9 0 1 89.48 84.92 6.67 o -9 1 1 11.29 11.33 1.88 o -8 1 1 573.00 619.19 14.44 o -7 1 1 121.13 128.17 2.75 o -6 1 1 0.24 0.32 0.49 o -5 1 1 59.99 64.07 1.06 o -4 1 1 18.20 17.77 0.46 o -3 1 1 36.08 36.52 0.55 o -2 1 1 1.81 0.44 0.13 o -1 1 1 2982.02 2725.36 49.56 o 1 1 1 1966.63 1918.21 18.21 o 2 1 1 1492.67 1396.35 12.81 o 3 1 1 7.05 8.47 0.25 o 4 1 1 2406.69 2361.86 20.51 o 5 1 1 793.95 810.41 7.50 o 6 1 1 104.02 101.42 1.92 o 7 1 1 20.17 21.91 1.31 o 8 1 1 1.39 2.12 1.27 o -9 2 1 45.62 32.65 5.30 o -8 2 1 76.19 77.85 4.71 o -7 2 1 524.84 540.64 9.03 o -6 2 1 11.49 10.16 0.62 o -5 2 1 558.29 555.42 6.18 o -4 2 1 103.55 109.98 1.26 o -3 2 1 1598.96 1613.66 13.21 o -2 2 1 12.05 10.45 0.22 o -1 2 1 772.07 714.15 6.88 o 1 2 1 281.35 270.49 2.36 o 2 2 1 340.51 349.29 2.95 o 3 2 1 177.48 161.11 1.53 o 4 2 1 59.50 59.59 0.83 o 5 2 1 920.41 908.16 9.33 o 6 2 1 142.09 138.47 2.53 o 7 2 1 244.37 239.13 5.04 o 8 2 1 3.69 2.21 1.21 o -8 3 1 84.54 77.91 4.14 o -7 3 1 1.77 2.41 0.73 o -6 3 1 2.22 0.84 0.43 o -5 3 1 1.23 1.33 0.28 o -4 3 1 1.51 1.17 0.24 o -3 3 1 686.42 720.56 6.19 o -2 3 1 1282.14 1259.60 11.98 o -1 3 1 81.14 75.09 1.42 o 0 3 1 2417.98 2229.45 21.44 o 1 3 1 36.72 35.76 0.43 o 2 3 1 627.57 565.05 4.55 o 3 3 1 89.53 93.08 0.97 o 4 3 1 219.32 203.24 1.92 o 5 3 1 62.89 57.56 1.30 o 6 3 1 13.14 12.50 0.65 o 7 3 1 1.01 1.56 1.01 o 8 3 1 49.93 50.13 2.63 o -8 4 1 4.44 2.33 1.79 o -7 4 1 255.06 260.36 5.58 o -6 4 1 0.19 0.02 0.39 o -5 4 1 167.74 172.18 2.49 o -4 4 1 38.31 38.74 0.84 o -3 4 1 593.40 608.77 5.71 o -2 4 1 55.20 65.58 0.82 o -1 4 1 196.69 189.24 1.78 o 0 4 1 1009.23 1061.97 9.02 o 1 4 1 127.48 126.82 1.11 o 2 4 1 3.89 3.31 0.19 o 3 4 1 282.90 269.71 2.41 o 4 4 1 3.56 4.15 0.33 o 5 4 1 1273.43 1219.27 11.89 o 6 4 1 161.43 155.06 2.27 o 7 4 1 259.56 255.40 6.06 o 8 4 1 6.57 3.12 1.51 o -8 5 1 276.87 284.63 10.33 o -7 5 1 18.45 13.51 1.61 o -6 5 1 0.77 0.63 0.43 o -5 5 1 4.81 2.66 0.43 o -4 5 1 32.01 32.32 0.77 o -3 5 1 41.22 42.58 0.77 o -2 5 1 380.45 366.65 3.20 o -1 5 1 73.36 81.87 0.83 o 0 5 1 1614.37 1549.49 14.56 o 1 5 1 223.04 235.86 1.95 o 2 5 1 1190.44 1116.93 8.34 o 3 5 1 60.93 57.76 1.23 o 4 5 1 1325.00 1258.36 21.19 o 5 5 1 0.07 0.86 0.33 o 6 5 1 15.29 12.75 0.60 o 7 5 1 4.77 4.82 1.04 o 8 5 1 3.07 3.04 1.94 o -8 6 1 260.07 264.38 9.41 o -7 6 1 399.32 414.40 9.20 o -6 6 1 31.12 27.22 1.27 o -5 6 1 312.07 311.99 3.94 o -4 6 1 83.41 74.16 1.22 o -3 6 1 325.36 322.28 3.22 o -2 6 1 60.03 49.68 0.83 o -1 6 1 33.01 47.25 0.60 o 0 6 1 2813.55 2998.90 29.52 o 1 6 1 299.55 332.06 2.77 o 2 6 1 21.24 18.98 0.43 o 3 6 1 164.04 162.44 2.79 o 4 6 1 99.12 95.09 1.27 o 5 6 1 1004.56 991.51 11.71 o 6 6 1 77.24 68.84 1.46 o 7 6 1 225.52 230.46 5.99 o 8 6 1 7.50 3.96 2.06 o -8 7 1 182.84 192.27 6.99 o -7 7 1 43.51 44.38 2.14 o -6 7 1 36.10 33.86 1.72 o -5 7 1 29.46 27.23 1.45 o -4 7 1 13.91 14.74 0.63 o -3 7 1 349.92 343.71 3.67 o -2 7 1 502.92 500.16 8.19 o -1 7 1 253.52 313.92 2.78 o 0 7 1 352.24 318.66 3.33 o 1 7 1 331.83 380.87 3.45 o 2 7 1 448.26 415.25 3.65 o 3 7 1 74.46 70.14 1.44 o 4 7 1 98.82 92.95 1.27 o 5 7 1 151.31 142.69 2.34 o 6 7 1 21.48 18.48 1.25 o 7 7 1 6.67 6.52 1.95 o 8 7 1 9.01 3.88 2.07 o -8 8 1 0.64 -0.41 2.40 o -7 8 1 132.59 127.73 4.59 o -6 8 1 56.41 47.68 1.82 o -5 8 1 232.49 233.96 3.63 o -4 8 1 231.30 227.54 3.41 o -3 8 1 1223.66 1266.19 11.90 o -2 8 1 15.43 15.93 0.42 o -1 8 1 68.48 71.15 0.91 o 0 8 1 221.79 234.77 3.13 o 1 8 1 2.44 3.92 0.24 o 2 8 1 99.95 96.68 1.15 o 3 8 1 362.66 339.45 3.55 o 4 8 1 2.96 2.96 0.36 o 5 8 1 52.93 53.91 1.39 o 6 8 1 3.26 3.95 0.84 o 7 8 1 205.76 210.90 6.53 o -7 9 1 0.19 1.13 2.04 o -6 9 1 3.78 3.67 1.03 o -5 9 1 46.50 42.85 1.47 o -4 9 1 0.02 0.11 0.51 o -3 9 1 95.90 93.68 1.53 o -2 9 1 1082.43 1088.48 10.05 o -1 9 1 137.27 139.32 2.05 o 0 9 1 580.03 593.43 6.91 o 1 9 1 26.37 25.92 0.76 o 2 9 1 526.70 526.03 5.30 o 3 9 1 51.02 51.81 0.89 o 4 9 1 53.65 51.43 1.19 o 5 9 1 23.37 21.87 1.18 o 6 9 1 21.41 22.10 1.53 o 7 9 1 26.84 22.60 2.60 o -7 10 1 40.11 39.07 3.37 o -6 10 1 59.52 59.89 4.08 o -5 10 1 141.40 143.89 3.69 o -4 10 1 1.05 1.31 0.52 o -3 10 1 729.76 734.50 8.05 o -2 10 1 298.29 280.94 3.45 o -1 10 1 0.76 1.33 0.44 o 0 10 1 22.79 23.97 0.89 o 1 10 1 6.57 9.05 0.62 o 2 10 1 0.05 0.28 0.33 o 3 10 1 0.40 1.56 0.49 o 4 10 1 0.57 0.51 0.48 o 5 10 1 129.56 127.72 3.41 o 6 10 1 18.84 14.53 1.86 o 7 10 1 186.82 171.06 7.68 o -6 11 1 2.05 -0.63 1.22 o -5 11 1 0.00 -0.20 0.91 o -4 11 1 1.74 2.35 1.15 o -3 11 1 45.24 43.06 1.06 o -2 11 1 459.61 474.09 8.09 o -1 11 1 32.12 18.87 0.84 o 0 11 1 251.15 244.30 3.97 o 1 11 1 49.98 63.05 1.93 o 2 11 1 30.58 32.62 1.14 o 3 11 1 0.47 0.67 0.40 o 4 11 1 135.95 139.74 2.89 o 5 11 1 0.31 0.86 0.96 o 6 11 1 2.94 1.99 1.71 o -6 12 1 51.52 47.17 3.75 o -5 12 1 128.86 130.83 5.00 o -4 12 1 75.95 85.66 3.34 o -3 12 1 367.45 370.81 7.59 o -2 12 1 7.27 6.82 0.84 o -1 12 1 75.67 63.39 2.23 o 0 12 1 0.07 0.28 0.75 o 1 12 1 3.63 2.66 0.91 o 2 12 1 6.47 4.73 0.78 o 3 12 1 18.18 18.62 1.06 o 4 12 1 9.74 9.32 0.98 o 5 12 1 61.61 55.79 4.20 o 6 12 1 3.22 0.06 2.81 o -5 13 1 11.77 10.05 1.95 o -4 13 1 8.65 8.34 1.68 o -3 13 1 125.07 130.62 4.17 o -2 13 1 97.66 103.90 3.44 o -1 13 1 65.90 57.62 2.14 o 0 13 1 183.51 175.75 4.19 o 1 13 1 20.52 24.17 1.61 o 2 13 1 204.12 222.08 5.15 o 3 13 1 45.14 44.06 2.61 o 4 13 1 23.59 17.81 2.12 o 5 13 1 7.95 11.68 2.42 o -5 14 1 28.82 25.58 4.75 o -4 14 1 5.22 7.55 2.62 o -3 14 1 213.50 223.71 7.35 o -2 14 1 61.25 60.92 2.91 o -1 14 1 1.84 0.85 1.23 o 0 14 1 1.78 1.08 1.15 o 1 14 1 2.57 2.64 1.24 o 2 14 1 3.66 3.89 1.39 o 3 14 1 19.93 14.69 1.72 o 4 14 1 4.64 3.67 2.34 o 5 14 1 54.95 41.67 4.92 o -4 15 1 2.99 2.59 2.91 o -3 15 1 25.02 21.90 2.76 o -2 15 1 268.56 297.67 8.03 o -1 15 1 114.85 128.46 5.88 o 0 15 1 115.80 126.78 5.09 o 1 15 1 6.13 4.70 1.67 o 2 15 1 1.70 0.45 1.42 o 3 15 1 0.04 -1.40 1.40 o 4 15 1 96.78 78.72 6.27 o -2 16 1 110.02 114.73 7.20 o -1 16 1 75.61 75.65 4.95 o 0 16 1 24.94 18.94 3.55 o 1 16 1 2.26 4.86 4.60 o 2 16 1 6.52 4.53 2.53 o -8 0 2 545.20 617.35 27.00 o -6 0 2 64.69 60.95 2.21 o -4 0 2 89.80 110.27 1.71 o -2 0 2 243.99 247.87 3.33 o 0 0 2 2462.52 2344.48 31.60 o 2 0 2 1.64 0.66 0.25 o 4 0 2 1367.70 1336.83 18.55 o 6 0 2 334.75 333.12 6.93 o 8 0 2 26.33 23.78 2.88 o -9 1 2 21.98 12.87 3.92 o -8 1 2 15.54 17.56 1.72 o -7 1 2 517.01 546.20 10.39 o -6 1 2 3.54 2.11 0.52 o -5 1 2 1099.40 1115.03 11.70 o -4 1 2 436.73 467.05 4.46 o -3 1 2 3828.75 3870.16 47.36 o -2 1 2 995.96 1035.71 9.48 o -1 1 2 0.47 0.94 0.09 o 0 1 2 61.10 57.42 0.64 o 1 1 2 35.06 35.46 0.44 o 2 1 2 1060.75 1085.83 9.37 o 3 1 2 0.83 2.67 0.29 o 4 1 2 345.03 343.92 3.47 o 5 1 2 1498.12 1554.29 17.07 o 6 1 2 11.83 12.49 1.03 o 7 1 2 347.30 371.15 7.66 o 8 1 2 3.88 1.85 1.23 o -9 2 2 4.94 2.32 3.06 o -8 2 2 100.89 99.54 4.55 o -7 2 2 2.08 3.39 0.87 o -6 2 2 280.62 257.50 4.21 o -5 2 2 47.56 42.97 0.79 o -4 2 2 13.91 18.65 0.47 o -3 2 2 1728.83 1899.75 17.29 o -2 2 2 3966.39 3837.31 76.89 o -1 2 2 69.77 69.54 0.79 o 0 2 2 1161.71 1111.06 10.12 o 1 2 2 139.27 145.73 1.35 o 2 2 2 405.76 390.83 3.36 o 3 2 2 55.85 71.74 0.78 o 4 2 2 285.13 286.16 2.86 o 5 2 2 359.40 368.19 4.52 o 6 2 2 56.21 54.01 1.53 o 7 2 2 3.15 2.20 0.84 o 8 2 2 0.71 1.16 1.28 o -8 3 2 9.38 7.62 2.04 o -7 3 2 103.95 106.53 2.61 o -6 3 2 40.92 42.44 1.17 o -5 3 2 852.53 807.24 8.41 o -4 3 2 4.05 3.57 0.28 o -3 3 2 1995.74 1989.88 17.94 o -2 3 2 257.41 279.22 2.66 o -1 3 2 158.35 142.84 1.46 o 0 3 2 185.39 192.76 1.91 o 1 3 2 253.44 263.21 2.27 o 2 3 2 499.50 548.58 4.35 o 3 3 2 158.06 167.75 1.56 o 4 3 2 3.30 3.03 0.30 o 5 3 2 101.28 96.66 1.37 o 6 3 2 6.39 4.97 0.85 o 7 3 2 166.60 160.01 4.38 o 8 3 2 14.75 12.89 1.75 o -8 4 2 269.14 285.66 10.35 o -7 4 2 0.24 2.78 1.06 o -6 4 2 76.55 72.53 1.77 o -5 4 2 0.04 -0.02 0.42 o -4 4 2 23.82 25.58 0.95 o -3 4 2 4.82 6.36 0.37 o -2 4 2 284.35 278.17 2.55 o -1 4 2 1.66 2.10 0.20 o 0 4 2 116.32 90.26 0.97 o 1 4 2 141.13 153.69 1.33 o 2 4 2 1912.04 1952.02 15.50 o 3 4 2 0.03 -0.02 0.22 o 4 4 2 507.03 486.51 4.53 o 5 4 2 2.42 2.46 0.36 o 6 4 2 1.93 1.09 0.60 o 7 4 2 3.97 1.87 1.25 o 8 4 2 7.37 5.48 1.23 o -8 5 2 31.83 24.10 2.82 o -7 5 2 322.87 335.89 7.79 o -6 5 2 49.61 50.48 1.47 o -5 5 2 398.06 390.43 4.81 o -4 5 2 124.74 120.99 1.63 o -3 5 2 805.58 763.26 7.07 o -2 5 2 5.78 7.35 0.28 o -1 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