#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236577.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_2236577_Fobs loop_ _publ_author_name 'Ohno, Keiji' 'Sugaya, Tomoaki' 'Fujihara, Takashi' 'Nagasawa, Akira' _publ_section_title ; 2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1-bis(diethylamino)ethylium bis(perchlorate) ; _journal_coeditor_code RK2371 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2753 _journal_page_last o2754 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4158 _cell_length_b 16.1889 _cell_length_c 21.7213 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7595 _cod_data_source_file rk2371Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fuji_Oh_Su00 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.98 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 652.02 693.03 27.19 o 4 0 0 2699.60 3130.30 110.15 o 6 0 0 162.07 143.11 14.03 o 8 0 0 2802.72 2603.38 130.52 o 1 1 0 16755.61 20903.28 417.51 o 2 1 0 2056.52 2753.19 57.94 o 3 1 0 4000.42 4337.19 83.22 o 4 1 0 607.43 580.34 17.42 o 5 1 0 313.87 343.67 14.15 o 6 1 0 173.13 158.87 13.46 o 7 1 0 292.42 320.13 33.01 o 8 1 0 70.66 86.28 15.93 o 9 1 0 89.76 87.52 23.68 o 10 1 0 1.54 -5.17 17.87 o 11 1 0 1.77 4.84 24.76 o 0 2 0 7517.91 9531.71 307.48 o 1 2 0 10507.89 12504.34 329.59 o 2 2 0 104.36 120.25 10.42 o 3 2 0 136.95 186.47 8.50 o 4 2 0 1.66 -3.52 4.02 o 5 2 0 1593.96 1791.71 48.92 o 6 2 0 297.33 250.44 15.99 o 7 2 0 33.35 30.87 11.09 o 8 2 0 195.45 281.43 20.68 o 9 2 0 595.29 603.31 37.89 o 10 2 0 38.58 35.63 19.12 o 11 2 0 0.02 0.87 34.54 o 1 3 0 6925.31 6959.00 160.15 o 2 3 0 10473.30 12099.42 277.39 o 3 3 0 2229.09 2320.53 57.95 o 4 3 0 90.60 85.83 8.40 o 5 3 0 4089.91 4192.58 103.90 o 6 3 0 24.63 5.16 9.67 o 7 3 0 1477.39 1397.63 57.68 o 8 3 0 461.59 495.01 26.85 o 9 3 0 22.46 -9.51 14.82 o 10 3 0 67.71 69.91 22.35 o 0 4 0 30429.90 36385.67 955.18 o 1 4 0 4834.81 5352.24 124.40 o 2 4 0 6072.60 7141.94 165.82 o 3 4 0 557.36 614.85 19.76 o 4 4 0 276.42 243.22 12.70 o 5 4 0 5.64 4.19 6.25 o 6 4 0 178.49 224.15 18.69 o 7 4 0 334.09 264.98 21.78 o 8 4 0 12.57 -3.98 11.42 o 9 4 0 66.51 64.89 18.66 o 10 4 0 9.36 15.04 19.63 o 1 5 0 10806.70 12436.62 284.94 o 2 5 0 8.97 7.98 4.27 o 3 5 0 2.56 6.28 4.70 o 4 5 0 2444.36 2337.73 60.58 o 5 5 0 460.52 492.53 20.51 o 6 5 0 43.42 53.62 9.65 o 7 5 0 3733.69 3248.58 101.47 o 8 5 0 459.99 440.53 39.38 o 9 5 0 18.93 12.63 14.86 o 10 5 0 58.73 62.23 21.28 o 0 6 0 1692.44 1676.96 49.60 o 1 6 0 1280.39 1283.19 33.94 o 2 6 0 7210.72 8214.49 191.20 o 3 6 0 409.74 317.39 13.79 o 4 6 0 396.77 497.33 33.16 o 5 6 0 33.27 30.99 7.99 o 6 6 0 1260.51 1210.63 38.61 o 7 6 0 251.12 242.57 22.51 o 8 6 0 4.19 -2.60 17.23 o 9 6 0 210.76 222.99 22.13 o 10 6 0 97.27 129.46 24.99 o 1 7 0 3287.38 3725.80 89.89 o 2 7 0 130.47 138.95 9.06 o 3 7 0 1832.21 2061.43 53.85 o 4 7 0 0.01 2.55 5.85 o 5 7 0 1378.60 1421.77 41.89 o 6 7 0 419.96 413.19 20.82 o 7 7 0 1.54 -6.04 11.01 o 8 7 0 398.19 379.88 34.55 o 9 7 0 96.75 88.51 20.09 o 10 7 0 108.25 112.65 26.13 o 0 8 0 13233.59 13948.60 372.03 o 1 8 0 35.24 19.68 4.68 o 2 8 0 828.13 875.31 26.71 o 3 8 0 92.30 93.15 8.88 o 4 8 0 281.10 329.34 16.88 o 5 8 0 13.53 9.65 7.57 o 6 8 0 11.67 -4.17 10.19 o 7 8 0 1181.75 1283.00 51.36 o 8 8 0 171.66 176.50 43.10 o 9 8 0 123.25 167.75 23.62 o 10 8 0 70.18 81.40 28.07 o 1 9 0 4340.75 4596.85 90.98 o 2 9 0 47.56 20.81 6.77 o 3 9 0 891.70 957.48 30.72 o 4 9 0 1060.42 1041.35 32.72 o 5 9 0 3116.97 3026.19 79.37 o 6 9 0 165.74 139.54 22.76 o 7 9 0 57.09 67.46 15.58 o 8 9 0 97.17 58.18 16.87 o 9 9 0 3.34 22.39 22.74 o 10 9 0 260.71 289.35 47.59 o 0 10 0 3560.55 3252.13 94.22 o 1 10 0 1139.73 1087.23 26.82 o 2 10 0 1198.98 1088.20 29.57 o 3 10 0 502.51 484.45 17.67 o 4 10 0 2.17 9.05 8.38 o 5 10 0 643.51 678.96 34.53 o 6 10 0 38.36 20.96 12.40 o 7 10 0 11.83 15.30 14.20 o 8 10 0 196.16 220.27 38.05 o 9 10 0 2.55 18.93 24.97 o 1 11 0 398.04 422.28 19.25 o 2 11 0 124.34 131.10 9.39 o 3 11 0 975.02 885.70 30.35 o 4 11 0 121.58 131.16 29.52 o 5 11 0 969.50 927.48 40.16 o 6 11 0 603.95 537.72 43.06 o 7 11 0 0.98 -18.26 18.26 o 8 11 0 116.40 170.87 48.98 o 9 11 0 177.48 187.82 35.63 o 0 12 0 780.76 840.49 33.08 o 1 12 0 504.94 553.41 25.18 o 2 12 0 243.10 187.03 11.41 o 3 12 0 755.24 687.63 23.22 o 4 12 0 0.03 -9.89 9.89 o 5 12 0 0.21 -7.41 31.77 o 6 12 0 79.04 81.35 22.58 o 7 12 0 254.88 196.09 59.42 o 8 12 0 323.82 276.16 39.35 o 9 12 0 5.54 3.12 25.85 o 1 13 0 2389.29 2282.70 51.00 o 2 13 0 222.13 246.12 13.40 o 3 13 0 11.00 3.71 7.99 o 4 13 0 345.52 244.19 38.14 o 5 13 0 4.07 13.78 17.29 o 6 13 0 101.69 58.67 23.35 o 7 13 0 119.66 147.64 30.25 o 8 13 0 1.00 4.08 24.38 o 0 14 0 969.15 1034.58 42.44 o 1 14 0 226.00 213.65 13.03 o 2 14 0 3710.31 3684.47 89.79 o 3 14 0 53.48 56.93 15.46 o 4 14 0 88.23 114.77 18.43 o 5 14 0 6.60 26.81 19.13 o 6 14 0 517.73 524.13 46.63 o 7 14 0 64.71 56.29 27.23 o 8 14 0 5.73 0.86 31.42 o 1 15 0 1091.51 1060.42 47.57 o 2 15 0 179.09 178.44 17.28 o 3 15 0 14.21 5.69 12.95 o 4 15 0 0.73 2.02 13.82 o 5 15 0 52.43 56.80 17.34 o 6 15 0 99.50 144.37 30.24 o 7 15 0 466.11 588.60 53.69 o 0 16 0 10.07 24.25 15.29 o 1 16 0 55.35 45.50 10.53 o 2 16 0 376.08 381.96 24.02 o 3 16 0 9.98 -7.95 13.44 o 4 16 0 41.67 4.09 14.99 o 5 16 0 0.46 -1.82 26.26 o 6 16 0 81.12 94.31 22.76 o 7 16 0 129.46 205.01 54.04 o 1 17 0 317.82 342.28 32.55 o 2 17 0 0.90 6.05 15.17 o 3 17 0 352.07 313.83 37.37 o 4 17 0 93.32 76.60 19.29 o 5 17 0 29.94 30.23 19.31 o 6 17 0 10.20 -9.23 19.00 o 0 18 0 76.23 80.03 21.92 o 1 18 0 0.08 2.15 15.60 o 2 18 0 64.02 87.79 23.97 o 3 18 0 90.64 112.01 30.19 o 4 18 0 15.79 21.72 18.92 o 5 18 0 7.38 53.74 22.59 o 1 19 0 68.53 53.21 19.89 o 2 19 0 98.92 112.63 28.86 o 3 19 0 120.31 136.62 31.61 o 4 19 0 20.03 22.42 32.09 o 0 20 0 372.26 318.39 58.51 o 1 20 0 0.12 39.96 39.92 o 2 20 0 42.12 68.90 27.59 o 3 20 0 36.49 41.16 26.97 o 1 21 0 45.87 47.03 45.08 o 1 0 1 3828.74 4632.82 86.18 o 2 0 1 14608.19 17698.74 325.64 o 3 0 1 405.34 465.95 17.70 o 4 0 1 4332.03 4874.25 103.44 o 5 0 1 255.88 330.82 14.04 o 6 0 1 2779.11 2552.08 100.50 o 7 0 1 280.83 309.38 16.92 o 8 0 1 18.30 14.43 11.23 o 9 0 1 207.68 163.27 31.79 o 10 0 1 4.40 1.67 18.16 o 11 0 1 0.24 -12.00 26.94 o -11 1 1 22.03 37.40 36.49 o -10 1 1 36.18 98.21 36.58 o -9 1 1 40.58 29.36 12.58 o -8 1 1 172.66 138.20 16.37 o -7 1 1 689.38 679.71 25.13 o -6 1 1 2185.26 2129.28 51.35 o -5 1 1 1278.32 1298.08 29.93 o -4 1 1 1982.35 1926.62 41.05 o -3 1 1 1272.19 1416.38 32.76 o -2 1 1 12400.37 15581.76 319.45 o -1 1 1 2009.20 2209.73 42.71 o 0 1 1 139.59 138.09 8.72 o 1 1 1 2017.20 2150.92 60.93 o 2 1 1 12513.66 15653.87 349.49 o 3 1 1 1253.10 1369.69 36.38 o 4 1 1 2069.73 2012.46 50.95 o 5 1 1 1294.33 1237.43 36.95 o 6 1 1 2187.34 2182.31 59.06 o 7 1 1 667.91 719.80 34.00 o 8 1 1 171.08 122.78 22.43 o 9 1 1 39.67 26.29 21.72 o 10 1 1 36.69 2.01 26.26 o 11 1 1 20.79 8.64 24.18 o -11 2 1 85.05 71.69 38.44 o -10 2 1 46.88 27.19 19.99 o -9 2 1 342.15 326.68 32.26 o -8 2 1 277.02 252.35 16.51 o -7 2 1 361.65 376.32 20.31 o -6 2 1 107.80 90.66 9.61 o -5 2 1 867.63 953.54 26.68 o -4 2 1 847.37 1001.48 26.40 o -3 2 1 7404.92 8087.85 150.14 o -2 2 1 1983.89 1986.15 39.20 o -1 2 1 4675.81 5500.21 112.02 o 0 2 1 0.27 -2.18 2.18 o 1 2 1 4592.62 5358.98 125.54 o 2 2 1 1968.10 1975.64 47.97 o 3 2 1 7358.62 7863.06 215.20 o 4 2 1 869.03 1049.36 66.75 o 5 2 1 919.17 916.21 42.24 o 6 2 1 101.78 116.35 16.08 o 7 2 1 361.18 363.75 28.82 o 8 2 1 274.02 251.04 29.10 o 9 2 1 340.41 326.78 29.24 o 10 2 1 46.55 32.48 20.38 o 11 2 1 85.66 113.71 22.97 o -10 3 1 15.20 8.97 19.79 o -9 3 1 50.23 32.11 26.30 o -8 3 1 448.67 433.44 37.09 o -7 3 1 231.22 211.97 17.05 o -6 3 1 1832.76 1671.32 149.53 o -5 3 1 7.26 5.65 4.94 o -4 3 1 647.85 723.42 19.06 o -3 3 1 68.07 53.69 6.45 o -2 3 1 5707.83 6340.83 146.42 o -1 3 1 7885.13 9329.98 215.57 o 0 3 1 4960.96 6152.53 141.48 o 1 3 1 7919.15 9457.12 193.01 o 2 3 1 5569.70 6235.80 145.81 o 3 3 1 72.26 53.04 6.17 o 4 3 1 641.15 737.87 26.89 o 5 3 1 5.17 15.81 9.29 o 6 3 1 1797.33 1830.77 72.44 o 7 3 1 244.02 249.60 20.49 o 8 3 1 442.02 411.03 25.66 o 9 3 1 48.50 33.70 22.19 o 10 3 1 13.73 43.84 20.36 o -10 4 1 82.10 88.81 22.83 o -9 4 1 177.99 182.12 23.59 o -8 4 1 136.05 176.98 18.08 o -7 4 1 587.41 571.53 31.05 o -6 4 1 710.37 615.36 32.86 o -5 4 1 399.31 442.27 19.25 o -4 4 1 358.33 402.98 16.94 o -3 4 1 4908.47 5175.03 122.56 o -2 4 1 4910.87 5163.53 121.58 o -1 4 1 11091.88 13578.67 310.17 o 0 4 1 8705.36 10789.65 247.04 o 1 4 1 10985.47 13551.97 277.91 o 2 4 1 4956.46 5162.90 121.02 o 3 4 1 4769.27 5123.46 121.85 o 4 4 1 362.55 424.69 16.45 o 5 4 1 409.51 403.88 29.66 o 6 4 1 689.61 631.48 34.52 o 7 4 1 564.77 550.05 55.06 o 8 4 1 137.67 127.81 18.47 o 9 4 1 174.00 207.52 25.25 o 10 4 1 83.34 62.52 26.90 o -10 5 1 192.63 205.35 29.72 o -9 5 1 28.99 25.05 14.59 o -8 5 1 179.93 155.94 17.61 o -7 5 1 589.21 598.02 32.28 o -6 5 1 1651.86 1399.14 56.46 o -5 5 1 59.53 26.70 7.97 o -4 5 1 112.13 67.55 13.13 o -3 5 1 25.22 10.26 5.70 o -2 5 1 7969.26 9360.85 216.73 o -1 5 1 8963.91 9805.10 227.36 o 0 5 1 1885.46 2265.75 55.16 o 1 5 1 8891.48 9932.24 203.73 o 2 5 1 7991.37 9354.29 216.18 o 3 5 1 28.73 18.73 5.81 o 4 5 1 115.92 81.82 8.55 o 5 5 1 65.19 38.04 7.66 o 6 5 1 1647.81 1494.66 51.56 o 7 5 1 607.20 603.84 33.21 o 8 5 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9.46 o 1 7 1 1093.81 1025.76 23.56 o 2 7 1 2537.10 2533.91 56.46 o 3 7 1 2217.91 2624.80 64.91 o 4 7 1 1365.72 1380.61 39.23 o 5 7 1 5.90 6.38 6.81 o 6 7 1 2161.96 2052.19 68.53 o 7 7 1 228.37 191.89 20.31 o 8 7 1 333.45 294.56 26.69 o 9 7 1 22.23 21.93 17.28 o 10 7 1 78.63 75.35 28.71 o -10 8 1 109.46 122.75 33.19 o -9 8 1 222.32 243.08 24.05 o -8 8 1 37.06 84.56 17.62 o -7 8 1 202.93 186.37 39.55 o -6 8 1 2013.47 1988.40 68.60 o -5 8 1 347.26 355.32 18.61 o -4 8 1 326.96 383.67 17.75 o -3 8 1 314.57 298.00 23.61 o -2 8 1 777.23 710.28 23.40 o -1 8 1 1864.48 1823.06 47.03 o 0 8 1 122.68 131.53 7.64 o 1 8 1 1885.87 1763.84 38.29 o 2 8 1 803.80 733.14 20.56 o 3 8 1 310.34 306.55 12.27 o 4 8 1 323.90 366.12 14.27 o 5 8 1 347.32 369.42 30.12 o 6 8 1 2047.24 1983.65 72.56 o 7 8 1 196.68 234.82 21.91 o 8 8 1 37.45 31.74 14.79 o 9 8 1 221.53 285.15 51.73 o 10 8 1 115.28 105.35 30.31 o -10 9 1 69.02 75.23 31.33 o -9 9 1 167.13 115.93 23.18 o -8 9 1 270.92 282.53 26.98 o -7 9 1 110.60 111.81 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