#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205491.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_2205491_Fobs loop_ _publ_author_name 'Wang, Xin-Qiang' 'Yu, Wen-Tao' 'Xu, Dong' 'Wang, Yan-Ling' 'Li, Ting-Bin' 'Zhang, Guang-Hui' 'Sun, Xiang-Bin' 'Ren, Quan' _publ_section_title ; Bis(tetraethylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m717 _journal_page_last m719 _journal_volume 61 _journal_year 2005 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.836 _cell_angle_gamma 90.000 _cell_length_a 26.8800 _cell_length_b 8.0090 _cell_length_c 18.2941 _exptl_crystal_F_000 1500.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file hb6163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0506 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 671.35 _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' 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 15 1 -23 263.24 349.63 120.35 o 17 1 -23 141.80 163.22 114.24 o 19 1 -23 125.81 17.29 99.00 o 21 1 -23 25.72 116.20 82.23 o 23 1 -23 67.82 14.91 117.51 o 10 0 -22 147.09 29.75 108.29 o 12 0 -22 71.59 192.78 112.46 o 14 0 -22 28.73 -7.14 119.00 o 16 0 -22 451.10 484.41 199.95 o 18 0 -22 353.83 274.93 136.87 o 20 0 -22 2.58 120.19 100.55 o 22 0 -22 72.18 -14.88 100.56 o 24 0 -22 171.96 193.98 133.88 o 26 0 -22 66.50 86.87 134.47 o 9 1 -22 57.26 123.99 94.46 o 11 1 -22 84.16 35.84 84.21 o 13 1 -22 196.61 -44.04 91.55 o 15 1 -22 31.56 -17.04 70.66 o 17 1 -22 23.22 8.88 126.73 o 19 1 -22 31.16 26.49 132.09 o 21 1 -22 23.27 -54.95 54.95 o 23 1 -22 15.46 120.80 79.46 o 25 1 -22 103.64 30.56 78.28 o 27 1 -22 6.66 12.61 74.38 o 12 2 -22 14.04 19.04 96.39 o 14 2 -22 33.81 82.70 123.16 o 16 2 -22 148.90 145.19 128.53 o 18 2 -22 67.50 -64.86 64.86 o 20 2 -22 2.46 100.55 96.39 o 22 2 -22 28.37 244.54 101.15 o 24 2 -22 0.73 77.94 91.03 o 15 3 -22 222.41 193.39 212.43 o 17 3 -22 52.39 44.03 123.76 o 19 3 -22 21.13 -41.65 86.87 o 21 3 -22 13.92 89.84 109.48 o 5 1 -21 98.33 131.19 114.24 o 7 1 -21 28.61 99.75 85.10 o 9 1 -21 145.77 152.04 101.24 o 11 1 -21 7.69 79.54 111.26 o 13 1 -21 167.15 256.82 138.21 o 15 1 -21 299.23 316.41 229.40 o 17 1 -21 178.92 196.89 117.22 o 19 1 -21 315.94 391.09 95.60 o 21 1 -21 49.08 -27.58 64.37 o 23 1 -21 178.53 110.35 97.05 o 25 1 -21 22.81 -56.56 82.11 o 27 1 -21 104.93 14.09 84.14 o 29 1 -21 191.96 203.13 93.40 o 6 2 -21 80.34 104.13 133.88 o 8 2 -21 30.35 24.39 116.02 o 10 2 -21 24.24 -52.95 102.93 o 12 2 -21 159.58 26.18 128.53 o 14 2 -21 71.59 70.81 108.89 o 16 2 -21 343.45 325.51 131.51 o 18 2 -21 488.97 370.76 115.45 o 20 2 -21 380.49 219.59 127.35 o 22 2 -21 51.40 104.12 104.12 o 24 2 -21 8.58 -35.10 81.51 o 26 2 -21 482.79 393.96 160.08 o 28 2 -21 117.55 227.30 132.69 o 9 3 -21 42.70 -19.04 106.50 o 11 3 -21 18.08 98.77 116.62 o 13 3 -21 210.73 179.70 120.20 o 15 3 -21 10.09 39.27 101.74 o 17 3 -21 193.67 243.96 147.57 o 19 3 -21 150.94 111.27 132.69 o 21 3 -21 13.64 36.29 104.72 o 23 3 -21 82.90 37.49 112.46 o 25 3 -21 12.67 -77.35 77.35 o 12 4 -21 8.51 290.35 124.95 o 14 4 -21 15.89 46.41 108.29 o 16 4 -21 136.34 44.63 122.57 o 18 4 -21 160.45 68.43 118.41 o 20 4 -21 0.70 -63.07 103.53 o 22 4 -21 13.72 44.03 111.26 o 2 0 -20 401.90 274.33 216.61 o 4 0 -20 144.10 25.59 137.45 o 6 0 -20 121.71 105.91 132.69 o 8 0 -20 460.39 586.78 138.66 o 10 0 -20 266.01 176.73 163.05 o 12 0 -20 332.17 394.54 117.83 o 14 0 -20 374.95 492.73 126.16 o 16 0 -20 1015.93 1109.57 170.25 o 18 0 -20 326.43 276.12 150.55 o 20 0 -20 0.40 30.94 105.91 o 22 0 -20 112.70 138.64 97.58 o 24 0 -20 50.43 80.32 102.93 o 26 0 -20 29.00 77.94 108.29 o 28 0 -20 280.11 -64.86 124.37 o 30 0 -20 329.62 396.91 178.52 o 3 1 -20 2.15 14.17 83.10 o 5 1 -20 23.22 0.30 70.48 o 7 1 -20 40.39 81.21 73.32 o 9 1 -20 124.84 92.71 85.39 o 11 1 -20 297.36 264.18 106.76 o 13 1 -20 532.26 623.27 121.35 o 15 1 -20 179.32 19.26 77.38 o 17 1 -20 3.29 132.77 76.06 o 19 1 -20 476.58 284.35 131.46 o 21 1 -20 47.63 84.90 107.40 o 23 1 -20 65.77 16.57 70.11 o 25 1 -20 96.49 59.04 76.90 o 27 1 -20 12.31 -7.57 72.58 o 29 1 -20 13.22 8.40 74.48 o 4 2 -20 82.78 -21.42 119.00 o 6 2 -20 61.24 89.85 110.67 o 8 2 -20 12.28 -34.51 122.57 o 10 2 -20 109.90 -38.68 81.52 o 12 2 -20 56.39 30.35 90.44 o 14 2 -20 117.92 76.16 126.74 o 16 2 -20 746.19 620.78 152.37 o 18 2 -20 281.19 101.16 162.45 o 20 2 -20 172.23 177.32 153.52 o 22 2 -20 84.20 73.78 94.01 o 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116.03 o 9 3 -19 223.11 35.11 120.20 o 11 3 -19 31.47 89.84 115.43 o 13 3 -19 404.48 368.36 174.36 o 15 3 -19 9.80 71.40 112.45 o 17 3 -19 148.09 202.31 141.02 o 19 3 -19 122.05 42.25 113.65 o 21 3 -19 44.91 49.98 107.10 o 23 3 -19 5.98 -5.95 87.46 o 25 3 -19 46.29 185.04 95.20 o 27 3 -19 83.67 45.82 108.89 o 29 3 -19 108.76 123.76 153.51 o 4 4 -19 227.27 347.50 181.49 o 6 4 -19 278.00 376.67 163.05 o 8 4 -19 166.89 102.94 130.31 o 10 4 -19 76.13 55.34 114.24 o 12 4 -19 146.66 286.80 127.34 o 14 4 -19 16.43 -68.42 68.42 o 16 4 -19 484.11 492.16 207.69 o 18 4 -19 274.99 267.78 164.83 o 20 4 -19 42.67 90.44 100.55 o 22 4 -19 45.71 69.61 109.48 o 24 4 -19 24.34 30.94 107.10 o 26 4 -19 2.74 4.76 108.29 o 7 5 -19 36.02 52.36 141.61 o 9 5 -19 26.89 19.04 105.31 o 11 5 -19 112.99 30.35 123.76 o 13 5 -19 160.33 364.16 133.29 o 15 5 -19 93.73 238.00 118.41 o 17 5 -19 135.32 163.63 139.23 o 19 5 -19 337.40 286.23 248.74 o 21 5 -19 277.15 260.63 188.63 o 23 5 -19 337.57 213.03 207.08 o 0 0 -18 19.18 118.40 157.08 o 2 0 -18 504.37 339.81 152.35 o 4 0 -18 470.27 790.91 154.73 o 6 0 -18 792.89 827.94 175.59 o 8 0 -18 1014.47 967.92 166.08 o 10 0 -18 236.48 302.88 168.40 o 12 0 -18 158.06 216.00 114.25 o 14 0 -18 1201.45 1237.13 173.25 o 16 0 -18 1781.73 1908.64 214.98 o 18 0 -18 1344.71 1609.92 182.19 o 20 0 -18 658.57 1062.40 159.51 o 22 0 -18 15.05 -14.28 78.54 o 24 0 -18 67.96 22.02 107.70 o 26 0 -18 131.71 165.42 146.38 o 28 0 -18 431.46 571.30 143.42 o 30 0 -18 707.41 941.55 164.27 o 32 0 -18 164.23 188.03 138.05 o -1 1 -18 75.16 149.66 102.71 o 1 1 -18 125.60 117.09 147.56 o 3 1 -18 51.07 39.91 86.82 o 5 1 -18 130.70 132.02 193.38 o 7 1 -18 0.97 -16.78 73.05 o 9 1 -18 218.92 38.29 104.65 o 11 1 -18 272.63 140.78 99.09 o 13 1 -18 1382.16 1526.66 179.51 o 15 1 -18 144.28 111.50 104.64 o 17 1 -18 91.36 139.35 88.92 o 19 1 -18 428.95 329.08 100.62 o 21 1 -18 252.03 298.07 84.20 o 23 1 -18 376.82 434.90 112.35 o 25 1 -18 159.96 118.42 89.05 o 27 1 -18 26.12 29.48 88.36 o 29 1 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189.28 72.59 117.22 o 22 4 -17 180.47 195.17 118.41 o 24 4 -17 350.11 167.81 182.69 o 26 4 -17 110.93 -6.55 102.94 o 28 4 -17 231.38 203.51 153.52 o 1 5 -17 127.37 -51.77 130.90 o 3 5 -17 55.28 -63.07 133.88 o 5 5 -17 317.11 356.45 157.10 o 7 5 -17 83.14 94.01 125.55 o 9 5 -17 13.13 135.06 161.24 o 11 5 -17 307.49 251.71 137.46 o 13 5 -17 334.72 212.44 148.17 o 15 5 -17 74.67 -53.55 79.73 o 17 5 -17 33.53 73.18 106.50 o 19 5 -17 799.08 977.91 189.27 o 21 5 -17 604.13 1101.61 261.86 o 23 5 -17 558.54 579.06 214.84 o 25 5 -17 52.33 71.40 133.28 o 27 5 -17 69.39 41.06 110.67 o 4 6 -17 77.52 -2.98 163.03 o 6 6 -17 121.25 123.17 148.16 o 8 6 -17 45.77 136.85 150.53 o 10 6 -17 390.73 493.33 158.29 o 12 6 -17 21.37 36.89 123.16 o 14 6 -17 133.90 238.60 158.28 o 16 6 -17 178.50 207.67 161.25 o 18 6 -17 50.22 114.24 141.01 o 20 6 -17 9.76 -98.77 98.77 o 22 6 -17 45.45 -35.70 118.40 o 24 6 -17 35.77 -95.20 95.20 o 13 7 -17 159.85 220.75 176.72 o 15 7 -17 135.27 -73.19 124.95 o 0 0 -16 584.90 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