#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018285.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_2018285_Fobs loop_ _publ_author_name 'Arumugam, Kuppuswamy' 'Clark, Daniel Seth' 'Mague, Joel T.' 'Donahue, James P.' _publ_section_title ; The dithiolene ligand and tetrathiafulvalene precursor molecules 4,5-bis(bromomethyl)-1,3-dithiol-2-one and 4,5-bis[(dihydroxyphosphoryl)methyl]-1,3-dithiol-2-one ; _journal_coeditor_code FN3090 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o446 _journal_page_last o449 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.836 _cell_angle_gamma 90.000 _cell_length_a 14.9026 _cell_length_b 7.8804 _cell_length_c 7.4012 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7449 _[local]_cod_data_source_file fn3090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JPD211_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.12 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2356.98 2217.31 55.32 o 4 0 0 60.61 140.97 9.02 o 6 0 0 1423.30 1402.96 22.58 o 8 0 0 23337.48 23777.01 255.81 o 10 0 0 49372.16 49407.12 694.31 o 12 0 0 413.45 445.89 23.98 o 14 0 0 2495.89 2425.21 92.66 o 16 0 0 1248.17 1252.98 71.21 o 18 0 0 7407.44 7145.65 206.18 o 1 1 0 1277.12 1505.95 33.90 o 3 1 0 19930.13 21219.20 165.38 o 5 1 0 46214.20 46246.00 357.81 o 7 1 0 1700.65 1654.76 30.18 o 9 1 0 988.35 1025.20 24.23 o 11 1 0 534.45 577.95 20.08 o 13 1 0 7832.24 7676.96 148.09 o 15 1 0 9190.97 9385.43 181.07 o 17 1 0 173.23 165.38 27.12 o 19 1 0 876.53 872.32 47.19 o 0 2 0 77.91 122.76 8.86 o 2 2 0 30.93 57.70 4.80 o 4 2 0 5599.85 6419.83 88.56 o 6 2 0 5969.45 6458.86 88.86 o 8 2 0 1.94 37.39 6.96 o 10 2 0 666.24 675.66 18.18 o 12 2 0 1368.12 1395.05 33.73 o 14 2 0 302.34 353.44 28.81 o 16 2 0 1586.89 1563.97 56.05 o 18 2 0 92.89 106.22 26.83 o 1 3 0 14955.82 15954.29 123.33 o 3 3 0 29967.48 31174.78 238.15 o 5 3 0 3667.71 3411.74 34.12 o 7 3 0 12279.56 12634.12 106.46 o 9 3 0 2936.86 3053.06 38.46 o 11 3 0 18324.75 18449.32 215.83 o 13 3 0 5389.30 5273.02 95.98 o 15 3 0 1161.75 1182.65 48.52 o 17 3 0 2514.44 2660.80 77.51 o 0 4 0 22837.95 23695.04 349.21 o 2 4 0 19397.65 19598.37 151.96 o 4 4 0 5079.61 5484.09 49.07 o 6 4 0 15810.49 16182.50 158.74 o 8 4 0 19228.87 19067.67 170.36 o 10 4 0 6765.45 6668.82 83.30 o 12 4 0 5709.21 5853.61 91.80 o 14 4 0 126.93 119.73 23.08 o 16 4 0 8721.23 8664.66 165.53 o 1 5 0 2270.35 2274.84 30.70 o 3 5 0 7174.80 7314.30 69.28 o 5 5 0 2424.39 2362.00 28.76 o 7 5 0 4709.91 4663.06 54.84 o 9 5 0 103.90 119.80 12.16 o 11 5 0 2827.36 2866.18 55.67 o 13 5 0 3509.03 3481.73 99.97 o 15 5 0 277.92 275.67 39.56 o 17 5 0 401.21 362.42 52.59 o 0 6 0 9386.51 9373.87 113.23 o 2 6 0 133.54 142.80 8.62 o 4 6 0 1.42 0.98 7.59 o 6 6 0 61.09 45.82 9.37 o 8 6 0 267.47 274.28 17.90 o 10 6 0 2690.03 2849.74 56.50 o 12 6 0 32.52 34.30 17.38 o 14 6 0 101.75 109.79 29.43 o 1 7 0 73.85 91.61 12.40 o 3 7 0 9831.69 9774.23 122.37 o 5 7 0 9578.93 9645.92 114.04 o 7 7 0 3812.37 3769.15 61.69 o 9 7 0 101.78 112.03 18.33 o 11 7 0 1409.33 1424.05 62.22 o 13 7 0 4341.41 4614.22 149.25 o 0 8 0 5616.26 5216.15 117.15 o 2 8 0 7650.70 7459.58 108.84 o 4 8 0 106.33 136.56 16.23 o 6 8 0 2301.02 2288.42 54.93 o 8 8 0 6504.51 6573.65 111.28 o 10 8 0 3835.48 3800.85 87.54 o 12 8 0 1026.30 1078.48 118.06 o 1 9 0 635.71 625.11 27.51 o 3 9 0 428.90 409.84 27.84 o 5 9 0 1369.69 1316.54 43.57 o 7 9 0 301.52 323.84 26.45 o 9 9 0 205.44 210.07 26.87 o 0 10 0 1654.32 1647.36 64.83 o 2 10 0 205.79 213.08 24.52 o 4 10 0 8.59 10.54 17.86 o 6 10 0 3.10 11.24 17.60 o -19 1 1 718.87 704.79 42.68 o -17 1 1 918.07 909.18 51.91 o -15 1 1 2200.57 2302.30 42.51 o -13 1 1 13986.47 14006.81 161.47 o -11 1 1 2721.20 2580.94 40.56 o -9 1 1 998.82 1065.70 38.17 o -7 1 1 14000.31 14972.27 128.67 o -5 1 1 17009.02 17045.23 158.00 o -3 1 1 23971.79 24891.43 217.78 o -1 1 1 7091.52 7451.86 91.33 o 1 1 1 1425.97 1475.61 38.04 o 3 1 1 34325.52 34320.44 254.42 o 5 1 1 13238.55 12894.08 97.88 o 7 1 1 13243.10 13600.14 111.51 o 9 1 1 769.94 793.88 14.95 o 11 1 1 1302.09 1369.44 36.34 o 13 1 1 11058.09 10932.30 187.88 o 15 1 1 2998.23 3004.00 79.51 o 17 1 1 494.87 472.06 44.67 o -18 2 1 9378.15 9098.02 171.08 o -16 2 1 4947.89 5016.59 107.88 o -14 2 1 164.22 159.09 15.80 o -12 2 1 319.35 335.84 18.05 o -10 2 1 26159.96 26602.51 279.57 o -8 2 1 36651.95 36591.12 311.48 o -6 2 1 2924.36 2754.30 33.84 o -4 2 1 78.98 91.40 7.32 o -2 2 1 17588.21 18222.34 170.77 o 0 2 1 62840.44 56426.96 943.44 o 2 2 1 49068.43 50171.77 408.45 o 4 2 1 299.62 416.60 12.34 o 6 2 1 6395.09 6663.30 57.89 o 8 2 1 12973.46 13091.99 107.65 o 10 2 1 29236.30 29283.54 284.39 o 12 2 1 2952.98 2959.63 64.43 o 14 2 1 1336.17 1296.73 48.92 o 16 2 1 3337.18 3239.88 99.10 o 18 2 1 4553.58 4704.94 143.03 o -17 3 1 221.73 210.52 28.40 o -15 3 1 3038.61 3130.46 64.11 o -13 3 1 9087.62 9131.72 114.62 o -11 3 1 1292.50 1380.41 36.63 o -9 3 1 11.88 23.09 7.10 o -7 3 1 182.05 189.42 12.50 o -5 3 1 21215.07 21851.88 180.70 o -3 3 1 17369.62 17797.31 154.08 o -1 3 1 69.88 121.97 7.26 o 1 3 1 1492.34 1495.49 35.83 o 3 3 1 3013.27 2860.45 30.20 o 5 3 1 21130.17 21895.56 175.73 o 7 3 1 4938.98 4851.37 47.81 o 9 3 1 1102.44 1130.81 23.30 o 11 3 1 1449.58 1559.23 42.73 o 13 3 1 2399.05 2311.04 64.70 o 15 3 1 5170.07 5018.72 126.73 o 17 3 1 68.92 53.39 28.15 o -18 4 1 21.93 -6.47 23.47 o -16 4 1 469.81 488.39 41.48 o -14 4 1 0.71 14.11 16.48 o -12 4 1 1028.79 1058.87 28.41 o -10 4 1 410.33 451.64 16.11 o -8 4 1 8.36 35.68 8.56 o -6 4 1 377.69 388.69 17.74 o -4 4 1 230.96 274.91 19.91 o -2 4 1 6412.43 7294.54 61.22 o 0 4 1 592.12 730.57 11.88 o 2 4 1 1276.42 1359.03 21.38 o 4 4 1 728.77 738.36 21.45 o 6 4 1 650.18 649.37 20.78 o 8 4 1 923.97 967.92 24.03 o 10 4 1 5.61 17.10 9.10 o 12 4 1 131.94 149.60 21.39 o 14 4 1 487.54 477.91 39.47 o 16 4 1 412.94 433.72 43.37 o -17 5 1 3628.46 3669.97 109.19 o -15 5 1 1754.96 1824.47 61.82 o -13 5 1 3989.71 3974.93 80.99 o -11 5 1 7283.04 7266.30 109.91 o -9 5 1 598.05 562.25 19.97 o -7 5 1 18067.25 17888.94 178.67 o -5 5 1 7212.08 7248.16 79.28 o -3 5 1 6177.14 6381.26 67.65 o -1 5 1 12658.79 13078.05 105.41 o 1 5 1 2715.51 2760.60 31.79 o 3 5 1 26783.58 26827.12 243.03 o 5 5 1 3690.32 3790.03 44.25 o 7 5 1 5814.36 5587.84 63.61 o 9 5 1 1151.48 1182.88 26.57 o 11 5 1 3698.05 3624.34 92.71 o 13 5 1 11995.62 12091.80 237.91 o 15 5 1 362.22 378.19 40.23 o -16 6 1 7902.83 7824.51 181.96 o -14 6 1 945.74 961.37 41.02 o -12 6 1 5442.81 5460.74 102.84 o -10 6 1 6591.72 6465.82 91.81 o -8 6 1 4249.34 4322.97 61.46 o -6 6 1 17068.09 17411.21 198.22 o -4 6 1 644.45 727.74 22.20 o -2 6 1 19855.85 20096.21 189.23 o 0 6 1 10898.60 10709.80 107.29 o 2 6 1 4491.22 4283.29 54.04 o 4 6 1 8319.26 8363.05 87.71 o 6 6 1 7143.21 7173.77 82.50 o 8 6 1 16441.18 16386.25 176.27 o 10 6 1 3315.79 3201.41 59.61 o 12 6 1 1093.79 1192.54 68.04 o 14 6 1 600.97 665.77 58.87 o -13 7 1 31.38 45.74 19.98 o -11 7 1 5614.25 5673.77 111.37 o -9 7 1 59.69 66.47 15.74 o -7 7 1 2507.18 2577.07 45.47 o -5 7 1 1263.01 1227.59 29.03 o -3 7 1 965.72 946.54 23.32 o -1 7 1 3911.54 3823.57 49.09 o 1 7 1 715.69 721.99 30.68 o 3 7 1 5115.95 5185.49 74.72 o 5 7 1 933.85 882.07 28.25 o 7 7 1 122.31 138.48 16.16 o 9 7 1 1837.60 1845.17 48.25 o 11 7 1 3848.45 3848.73 122.70 o 13 7 1 1399.18 1294.68 101.53 o -12 8 1 1036.36 1051.75 43.42 o -10 8 1 2951.98 2923.62 62.58 o -8 8 1 2211.28 2229.00 51.81 o -6 8 1 955.65 983.10 33.49 o -4 8 1 77.91 78.15 15.47 o -2 8 1 299.52 270.92 20.12 o 0 8 1 4101.68 4060.37 70.68 o 2 8 1 1824.42 1821.44 46.80 o 4 8 1 1295.62 1312.56 40.52 o 6 8 1 19.41 30.78 16.01 o 8 8 1 480.33 469.39 28.56 o 10 8 1 5310.49 5498.85 164.89 o -9 9 1 65.51 90.86 21.51 o -7 9 1 41.78 64.99 17.31 o -5 9 1 10032.36 9929.63 155.13 o -3 9 1 7888.29 7736.87 127.58 o -1 9 1 252.93 277.95 23.85 o 1 9 1 388.69 407.93 26.63 o 3 9 1 463.02 473.53 27.96 o 5 9 1 11612.51 11209.23 171.55 o 7 9 1 2712.24 2827.29 67.47 o 9 9 1 1111.35 1189.33 57.08 o -6 10 1 281.38 295.93 41.55 o -4 10 1 159.73 178.88 24.01 o -2 10 1 187.53 206.93 24.42 o 0 10 1 8344.80 8034.35 135.80 o 2 10 1 2750.47 2621.93 65.54 o 4 10 1 121.09 113.46 21.75 o -18 0 2 16145.29 15150.04 562.73 o -16 0 2 6987.55 7002.64 142.67 o -14 0 2 394.88 441.84 26.28 o -12 0 2 34.89 65.21 19.61 o -10 0 2 15865.02 15808.23 244.72 o -8 0 2 57064.20 57609.15 775.56 o -6 0 2 16481.88 16598.63 271.05 o -4 0 2 34705.58 35879.62 538.01 o -2 0 2 1642.70 2209.18 47.50 o 0 0 2 84167.95 71009.60 2433.20 o 2 0 2 62338.56 56891.11 1748.75 o 4 0 2 24.48 46.81 12.24 o 6 0 2 16538.23 16110.38 205.75 o 8 0 2 4308.35 4277.01 72.11 o 10 0 2 23255.40 23117.90 298.64 o 12 0 2 10665.55 10070.70 260.12 o 14 0 2 2670.34 2498.30 98.69 o 16 0 2 6435.01 6368.73 264.45 o -19 1 2 34.56 56.04 21.41 o -17 1 2 124.45 119.51 15.34 o -15 1 2 1586.97 1570.59 34.18 o -13 1 2 16168.84 15938.09 169.44 o -11 1 2 4535.94 4647.37 66.72 o -9 1 2 1136.95 1115.94 35.37 o -7 1 2 385.56 463.98 17.66 o -5 1 2 13163.31 13114.81 101.67 o -3 1 2 52212.32 51041.73 377.38 o -1 1 2 34.91 44.31 4.36 o 1 1 2 5231.55 5199.74 72.01 o 3 1 2 2217.40 2051.84 28.19 o 5 1 2 19802.48 20113.43 159.88 o 7 1 2 13817.70 13683.96 113.84 o 9 1 2 1034.07 1049.06 27.18 o 11 1 2 4432.02 4472.89 93.49 o 13 1 2 900.43 919.17 40.78 o 15 1 2 5356.46 5250.38 159.98 o 17 1 2 1452.40 1350.94 80.97 o -18 2 2 459.27 475.31 33.79 o -16 2 2 16.21 30.21 14.11 o -14 2 2 959.08 956.02 35.72 o -12 2 2 1198.29 1268.27 29.50 o -10 2 2 1512.32 1578.41 30.94 o -8 2 2 2692.79 2951.50 36.34 o -6 2 2 2380.97 2408.90 47.11 o -4 2 2 12.76 28.22 3.50 o -2 2 2 1741.96 1665.72 39.04 o 0 2 2 1941.27 2124.77 24.08 o 2 2 2 4895.05 5153.89 64.69 o 4 2 2 3860.05 4010.51 72.44 o 6 2 2 23.99 31.70 5.55 o 8 2 2 2987.32 2978.58 50.13 o 10 2 2 22.94 43.35 10.70 o 12 2 2 527.21 518.97 31.56 o 14 2 2 1335.84 1388.91 61.72 o 16 2 2 96.24 51.61 32.78 o -17 3 2 1422.50 1394.82 43.17 o -15 3 2 9858.37 9903.76 150.67 o -13 3 2 888.07 912.27 27.08 o -11 3 2 9321.39 9361.71 111.99 o -9 3 2 3274.97 3238.26 42.83 o -7 3 2 20204.20 21195.44 192.11 o -5 3 2 20356.14 20287.72 167.36 o -3 3 2 4166.14 4032.93 40.82 o -1 3 2 7722.46 7760.63 75.00 o 1 3 2 379.05 482.41 13.33 o 3 3 2 34972.51 35862.12 281.18 o 5 3 2 17707.77 17243.59 162.20 o 7 3 2 130.20 136.35 8.41 o 9 3 2 4046.86 4075.33 57.64 o 11 3 2 2353.09 2386.59 62.30 o 13 3 2 13426.40 13720.68 229.94 o 15 3 2 1769.53 1725.15 85.41 o 17 3 2 18.09 121.20 55.88 o -18 4 2 2661.17 2674.68 86.48 o -16 4 2 5455.00 5369.42 95.09 o -14 4 2 3647.86 3548.99 64.39 o -12 4 2 4859.19 4756.51 73.98 o -10 4 2 16509.82 16497.23 195.72 o -8 4 2 8712.26 8474.29 91.10 o -6 4 2 13951.33 14014.68 139.94 o -4 4 2 26.73 47.42 5.72 o -2 4 2 21162.56 20742.42 189.32 o 0 4 2 32790.95 33091.23 260.34 o 2 4 2 6924.72 6521.01 63.51 o 4 4 2 4433.77 4588.15 48.75 o 6 4 2 2052.80 2029.52 28.32 o 8 4 2 23999.31 23634.16 262.30 o 10 4 2 8802.65 8725.12 133.53 o 12 4 2 914.92 910.21 40.23 o 14 4 2 161.46 221.80 30.99 o 16 4 2 3105.49 3161.89 197.15 o -17 5 2 191.93 186.45 25.57 o -15 5 2 1058.56 1037.24 38.61 o -13 5 2 2390.97 2255.40 52.10 o -11 5 2 2036.07 2154.58 45.97 o -9 5 2 1661.77 1683.53 40.01 o -7 5 2 3275.14 3256.92 55.28 o -5 5 2 5497.38 5442.38 60.54 o -3 5 2 3316.21 3351.74 47.12 o -1 5 2 2625.49 2514.10 34.98 o 1 5 2 3.55 17.18 5.66 o 3 5 2 9739.19 9475.09 90.82 o 5 5 2 2924.79 2939.65 43.61 o 7 5 2 1670.86 1607.59 30.99 o 9 5 2 39.90 59.26 13.65 o 11 5 2 544.13 602.60 29.86 o 13 5 2 4530.28 4370.68 111.94 o 15 5 2 503.51 505.85 56.88 o -16 6 2 11.00 21.36 19.96 o -14 6 2 535.51 524.72 31.91 o -12 6 2 6.95 13.74 14.29 o -10 6 2 527.03 591.59 22.40 o -8 6 2 1851.00 1722.51 34.27 o -6 6 2 196.42 229.96 13.49 o -4 6 2 3515.16 3487.32 45.02 o -2 6 2 861.27 851.49 19.75 o 0 6 2 2551.52 2580.21 38.03 o 2 6 2 1471.98 1474.82 27.26 o 4 6 2 25.81 20.79 9.21 o 6 6 2 858.14 964.78 25.13 o 8 6 2 22.10 27.88 12.71 o 10 6 2 567.08 572.31 36.92 o 12 6 2 1094.02 1162.36 64.55 o 14 6 2 110.33 155.05 54.31 o -15 7 2 2341.17 2339.26 86.52 o -13 7 2 6163.30 6279.95 115.97 o -11 7 2 1915.46 1917.35 48.81 o -9 7 2 5.15 15.91 12.35 o -7 7 2 3166.14 3178.03 51.59 o -5 7 2 5817.95 5833.31 77.09 o -3 7 2 13260.37 13201.88 139.22 o -1 7 2 316.30 353.82 15.97 o 1 7 2 570.27 584.32 20.31 o 3 7 2 5938.88 5947.67 77.95 o 5 7 2 6800.98 6702.00 91.86 o 7 7 2 4741.14 4732.05 72.38 o 9 7 2 10.16 2.44 23.65 o 11 7 2 1706.02 1889.61 200.70 o -12 8 2 761.49 797.21 38.61 o -10 8 2 4325.52 4376.30 80.07 o -8 8 2 6125.73 6067.05 97.64 o -6 8 2 2064.72 2109.82 45.19 o -4 8 2 183.25 194.95 15.01 o -2 8 2 6700.44 6660.52 82.32 o 0 8 2 6583.93 6518.91 80.70 o 2 8 2 5347.81 5071.33 83.36 o 4 8 2 404.64 388.13 23.32 o 6 8 2 965.30 1010.85 37.01 o 8 8 2 5374.56 5446.81 135.12 o 10 8 2 3704.02 3804.62 127.82 o -9 9 2 157.27 158.06 23.42 o -7 9 2 7.45 34.23 17.91 o -5 9 2 1544.91 1537.04 42.94 o -3 9 2 450.58 450.66 26.45 o -1 9 2 960.25 938.42 34.04 o 1 9 2 228.55 263.83 22.25 o 3 9 2 513.27 505.28 27.10 o 5 9 2 619.86 625.69 32.87 o 7 9 2 675.27 667.70 40.02 o -6 10 2 47.22 38.60 26.16 o -4 10 2 373.36 371.96 27.15 o -2 10 2 99.30 104.12 19.34 o 0 10 2 892.28 919.85 36.11 o 2 10 2 700.86 693.79 35.37 o -19 1 3 1576.85 1558.10 37.00 o -17 1 3 960.65 968.07 27.15 o -15 1 3 1951.26 1964.62 37.78 o -13 1 3 11743.14 11948.38 131.62 o -11 1 3 3218.52 3042.23 43.98 o -9 1 3 996.05 1084.22 18.84 o -7 1 3 5650.98 5701.26 68.07 o -5 1 3 17937.78 18631.60 153.39 o -3 1 3 19404.16 18835.59 167.00 o -1 1 3 1793.57 1716.60 36.22 o 1 1 3 47.17 60.70 5.68 o 3 1 3 17750.22 17609.79 152.48 o 5 1 3 8320.46 7783.72 83.25 o 7 1 3 10854.43 10326.95 114.18 o 9 1 3 324.28 308.31 15.24 o 11 1 3 912.25 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