#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181040 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212037.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_2212037_Fobs loop_ _publ_author_name 'Wang, Yan-Ling' 'Yu, Wen-Tao' 'Xu, Dong' _publ_section_title ; Bis(tetramethylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II) ; _journal_coeditor_code BI2139 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m591 _journal_page_last m592 _journal_volume 63 _journal_year 2007 _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 113.697 _cell_angle_gamma 90.000 _cell_length_a 11.4398 _cell_length_b 10.3624 _cell_length_c 12.1402 _exptl_crystal_F_000 622.00 _reflns_d_resolution_high 0.8398 _cod_data_source_file bi2139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51031 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.56 _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 1 0 0 1935.86 1186.56 35.92 o 2 0 0 4699.44 4955.99 164.93 o 3 0 0 1435.53 1462.25 43.39 o 4 0 0 478.88 478.07 26.53 o 5 0 0 805.54 741.91 56.95 o 6 0 0 2093.02 2079.89 72.54 o 7 0 0 965.93 869.36 48.12 o 8 0 0 10.14 11.76 6.52 o 9 0 0 623.17 545.91 63.33 o 10 0 0 44.01 53.76 21.54 o 11 0 0 536.90 437.06 78.93 o 12 0 0 2.95 24.57 18.15 o 1 1 0 5502.48 6722.72 158.79 o 2 1 0 949.49 1199.38 53.47 o 3 1 0 12.37 15.79 6.06 o 4 1 0 4692.36 5001.31 92.59 o 5 1 0 18.76 20.04 5.01 o 6 1 0 391.14 358.26 21.58 o 7 1 0 78.35 90.02 13.30 o 8 1 0 38.53 45.20 9.50 o 9 1 0 300.28 307.09 32.90 o 10 1 0 32.19 44.65 10.22 o 11 1 0 1.85 23.06 26.48 o 12 1 0 33.08 42.87 12.12 o 0 2 0 934.71 1043.53 47.79 o 1 2 0 344.45 334.60 11.41 o 2 2 0 28750.10 28527.45 599.87 o 3 2 0 478.56 510.30 29.17 o 4 2 0 1168.09 1325.60 76.22 o 5 2 0 844.63 750.35 71.38 o 6 2 0 547.53 534.41 24.94 o 7 2 0 1944.80 1843.96 52.58 o 8 2 0 2007.87 1836.02 66.83 o 9 2 0 731.14 741.61 43.26 o 10 2 0 24.53 14.83 9.71 o 11 2 0 174.33 206.64 27.89 o 12 2 0 4.90 15.49 8.88 o 1 3 0 927.56 1003.18 35.37 o 2 3 0 3033.41 3193.54 189.40 o 3 3 0 527.74 524.17 31.60 o 4 3 0 171.34 180.42 20.59 o 5 3 0 0.87 -3.83 3.83 o 6 3 0 285.98 292.36 28.97 o 7 3 0 1912.88 1745.73 64.97 o 8 3 0 360.84 347.37 35.27 o 9 3 0 517.40 440.89 40.74 o 10 3 0 41.67 47.87 11.52 o 11 3 0 2.37 3.46 6.68 o 12 3 0 27.68 26.70 15.15 o 0 4 0 283.26 302.44 32.64 o 1 4 0 176.46 201.26 15.60 o 2 4 0 4822.51 4991.31 86.18 o 3 4 0 7.96 27.91 6.29 o 4 4 0 3052.53 2964.24 136.07 o 5 4 0 2393.72 2333.72 65.23 o 6 4 0 3145.05 3058.18 91.73 o 7 4 0 935.93 922.40 48.97 o 8 4 0 23.92 29.74 10.53 o 9 4 0 680.37 707.46 44.92 o 10 4 0 44.72 38.74 9.43 o 11 4 0 52.47 70.66 21.00 o 1 5 0 164.27 173.90 15.83 o 2 5 0 172.31 204.76 17.23 o 3 5 0 2.95 7.61 3.22 o 4 5 0 1029.67 920.39 53.28 o 5 5 0 4225.63 4004.84 93.76 o 6 5 0 251.85 221.06 34.48 o 7 5 0 200.57 230.92 31.09 o 8 5 0 6.40 3.88 6.69 o 9 5 0 38.12 40.06 15.33 o 10 5 0 475.13 404.73 43.62 o 11 5 0 12.31 20.46 8.59 o 0 6 0 5001.59 4331.22 178.12 o 1 6 0 166.60 184.28 19.97 o 2 6 0 2208.49 2362.24 303.14 o 3 6 0 1087.16 1067.30 112.88 o 4 6 0 3370.28 3103.64 110.99 o 5 6 0 111.19 103.59 26.61 o 6 6 0 55.52 67.87 13.81 o 7 6 0 52.76 42.97 27.01 o 8 6 0 50.48 43.18 12.54 o 9 6 0 48.37 57.42 11.03 o 10 6 0 114.58 108.50 19.04 o 1 7 0 0.61 2.98 3.90 o 2 7 0 159.46 184.98 31.66 o 3 7 0 135.90 127.41 17.80 o 4 7 0 431.92 391.05 47.32 o 5 7 0 0.65 5.31 7.04 o 6 7 0 12.85 28.01 12.59 o 7 7 0 0.03 -6.53 19.99 o 8 7 0 169.56 204.25 33.11 o 9 7 0 66.77 74.69 29.66 o 10 7 0 29.77 55.51 17.21 o 0 8 0 990.95 1053.84 91.79 o 1 8 0 25.63 30.95 13.00 o 2 8 0 1044.80 1495.61 1335.17 o 3 8 0 411.28 506.41 140.94 o 4 8 0 1578.60 1608.80 238.79 o 5 8 0 102.85 128.24 28.08 o 6 8 0 1.00 -1.53 8.07 o 7 8 0 45.54 47.07 15.06 o 8 8 0 114.06 114.08 28.08 o 9 8 0 49.51 55.08 16.86 o 1 9 0 1.44 9.77 7.61 o 2 9 0 113.67 110.45 36.66 o 3 9 0 62.19 108.32 38.57 o 4 9 0 295.73 371.43 57.00 o 5 9 0 112.16 98.18 26.32 o 6 9 0 112.13 89.95 30.13 o 7 9 0 169.64 166.63 37.27 o 8 9 0 126.20 128.28 40.87 o 0 10 0 201.85 227.92 54.90 o 1 10 0 62.17 87.67 33.18 o 2 10 0 254.30 290.16 62.27 o 3 10 0 220.56 228.04 55.64 o 4 10 0 126.16 233.07 94.36 o 5 10 0 240.26 323.78 178.60 o 6 10 0 596.63 655.88 78.45 o 7 10 0 23.68 30.31 13.65 o 1 11 0 18.39 -0.48 11.93 o 2 11 0 91.35 55.00 15.06 o 3 11 0 183.84 160.19 39.27 o 4 11 0 33.26 42.15 12.47 o 5 11 0 94.92 132.90 58.62 o 0 12 0 18.44 24.44 14.74 o 1 12 0 129.36 143.69 30.79 o 2 12 0 473.76 325.43 63.75 o -12 1 1 106.91 145.53 36.00 o -11 1 1 16.38 33.27 9.99 o -10 1 1 1321.73 1357.41 74.75 o -9 1 1 797.89 764.38 43.30 o -8 1 1 1959.08 1930.81 54.34 o -7 1 1 302.46 275.47 19.84 o -6 1 1 1639.57 1512.01 85.99 o -5 1 1 410.07 474.07 46.64 o -4 1 1 77.71 90.62 16.45 o -3 1 1 419.68 355.06 14.48 o -2 1 1 21622.11 23540.90 281.20 o -1 1 1 8670.60 9392.06 156.39 o 0 1 1 4666.39 5439.78 163.35 o 1 1 1 16111.66 17425.35 333.35 o 2 1 1 45.06 28.66 8.11 o 3 1 1 2146.48 2243.81 43.24 o 4 1 1 14.80 19.20 4.44 o 5 1 1 5818.79 5873.41 94.38 o 6 1 1 569.98 535.88 25.46 o 7 1 1 1748.83 1668.70 58.28 o 8 1 1 65.11 73.22 12.50 o 9 1 1 327.92 348.50 28.67 o 10 1 1 3.32 13.09 7.16 o 11 1 1 17.79 20.16 9.02 o 12 1 1 125.93 167.90 28.63 o -12 2 1 7.31 22.83 10.30 o -11 2 1 5.04 14.06 7.62 o -10 2 1 29.75 36.88 11.60 o -9 2 1 231.95 192.14 25.84 o -8 2 1 1121.95 1079.70 50.88 o -7 2 1 185.11 204.33 25.14 o -6 2 1 330.64 383.91 23.91 o -5 2 1 1078.21 1133.91 36.99 o -4 2 1 563.65 574.19 19.53 o -3 2 1 28682.05 30500.17 479.14 o -2 2 1 8804.63 9305.43 130.81 o -1 2 1 2647.47 2728.50 49.83 o 0 2 1 76.04 80.29 8.36 o 1 2 1 33.15 29.24 3.68 o 2 2 1 5863.04 6569.90 151.99 o 3 2 1 35.19 40.69 6.97 o 4 2 1 75.89 80.24 11.99 o 5 2 1 138.33 143.50 17.60 o 6 2 1 267.75 244.70 20.85 o 7 2 1 511.82 542.42 28.15 o 8 2 1 1.91 7.48 4.91 o 9 2 1 27.11 30.81 9.04 o 10 2 1 6.72 11.49 6.21 o 11 2 1 2.70 3.86 6.95 o -12 3 1 10.21 34.36 13.93 o -11 3 1 21.55 16.09 11.08 o -10 3 1 322.61 377.97 39.54 o -9 3 1 146.92 173.90 26.36 o -8 3 1 2964.88 2681.62 94.93 o -7 3 1 2057.96 1799.65 81.72 o -6 3 1 1899.72 1844.62 66.27 o -5 3 1 85.98 97.13 10.48 o -4 3 1 13384.56 14002.42 167.34 o -3 3 1 1334.58 1374.67 30.92 o -2 3 1 527.67 495.35 21.88 o -1 3 1 3714.31 3963.63 91.95 o 0 3 1 1449.45 1404.82 38.07 o 1 3 1 474.47 574.29 17.09 o 2 3 1 673.84 768.09 22.65 o 3 3 1 4872.00 4992.58 136.08 o 4 3 1 139.89 192.41 17.30 o 5 3 1 3433.37 3260.58 70.10 o 6 3 1 758.29 694.31 31.23 o 7 3 1 2903.38 2800.50 98.75 o 8 3 1 492.71 565.04 39.13 o 9 3 1 518.14 524.88 41.85 o 10 3 1 5.56 12.58 6.62 o 11 3 1 233.14 246.99 39.35 o -12 4 1 6.34 8.09 7.82 o -11 4 1 180.95 148.39 22.40 o -10 4 1 124.37 121.84 19.33 o -9 4 1 5.83 5.88 10.94 o -8 4 1 431.05 457.30 42.05 o -7 4 1 747.95 758.00 54.33 o -6 4 1 2286.08 2258.78 110.71 o -5 4 1 2715.16 2646.88 54.98 o -4 4 1 1581.54 1670.32 49.04 o -3 4 1 786.97 750.01 44.01 o -2 4 1 404.82 422.39 22.18 o -1 4 1 36.03 53.39 12.49 o 0 4 1 6242.54 6968.63 297.19 o 1 4 1 37.55 44.67 6.29 o 2 4 1 3.60 5.75 2.20 o 3 4 1 120.63 117.36 11.38 o 4 4 1 662.34 728.20 38.64 o 5 4 1 1157.57 1153.01 40.47 o 6 4 1 167.45 149.45 18.18 o 7 4 1 77.78 93.21 17.65 o 8 4 1 81.23 88.85 16.32 o 9 4 1 395.07 395.91 39.86 o 10 4 1 1.74 1.98 6.89 o 11 4 1 31.86 46.90 20.00 o -11 5 1 50.20 68.71 12.67 o -10 5 1 28.52 26.49 9.83 o -9 5 1 16.47 9.50 7.77 o -8 5 1 550.88 573.79 59.19 o -7 5 1 4.72 18.99 9.66 o -6 5 1 4039.83 3670.52 95.26 o -5 5 1 421.45 450.43 29.68 o -4 5 1 1756.22 1729.22 56.02 o -3 5 1 742.60 636.32 32.32 o -2 5 1 718.57 644.66 30.74 o -1 5 1 186.70 211.36 27.41 o 0 5 1 1512.54 1623.94 139.84 o 1 5 1 4266.27 4349.45 107.86 o 2 5 1 4.23 6.16 2.92 o 3 5 1 2833.19 2694.50 55.74 o 4 5 1 3310.10 3045.88 97.06 o 5 5 1 1497.31 1375.87 51.25 o 6 5 1 823.06 731.27 43.54 o 7 5 1 1348.43 1305.25 61.21 o 8 5 1 66.00 65.43 15.54 o 9 5 1 94.87 79.48 17.78 o 10 5 1 273.94 264.83 40.22 o -11 6 1 41.03 58.64 11.40 o -10 6 1 86.69 77.66 15.74 o -9 6 1 104.14 104.78 18.61 o -8 6 1 8.06 0.50 7.48 o -7 6 1 68.41 82.63 15.41 o -6 6 1 285.41 247.63 28.72 o -5 6 1 124.58 131.25 18.83 o -4 6 1 242.19 233.81 24.88 o -3 6 1 205.13 245.69 25.48 o -2 6 1 995.50 904.37 123.62 o -1 6 1 809.17 818.25 50.65 o 0 6 1 405.21 405.36 36.50 o 1 6 1 2050.17 2051.45 63.17 o 2 6 1 56.71 58.40 8.17 o 3 6 1 2880.68 2818.18 93.38 o 4 6 1 64.60 53.64 11.50 o 5 6 1 6.72 7.89 23.19 o 6 6 1 214.06 251.93 33.46 o 7 6 1 143.91 157.48 25.16 o 8 6 1 245.76 262.00 33.44 o 9 6 1 15.18 44.79 12.56 o 10 6 1 65.13 65.70 17.55 o -10 7 1 345.43 341.12 59.46 o -9 7 1 37.11 45.49 13.58 o -8 7 1 127.53 107.66 25.26 o -7 7 1 26.76 20.31 9.09 o -6 7 1 725.33 683.21 80.62 o -5 7 1 176.61 180.53 24.53 o -4 7 1 754.59 685.93 41.17 o -3 7 1 11.72 19.21 7.42 o -2 7 1 574.09 633.79 133.29 o -1 7 1 889.30 809.83 58.68 o 0 7 1 20.79 29.09 10.06 o 1 7 1 2648.89 2560.25 158.49 o 2 7 1 8606.85 10827.37 2660.27 o 3 7 1 3128.81 3285.73 172.85 o 4 7 1 840.92 775.98 41.17 o 5 7 1 1241.53 1137.82 115.05 o 6 7 1 64.78 73.60 18.13 o 7 7 1 98.47 111.18 35.22 o 8 7 1 11.21 27.18 10.73 o 9 7 1 505.42 558.47 88.89 o -9 8 1 19.20 27.94 15.58 o -8 8 1 8.75 33.28 18.34 o -7 8 1 0.44 3.98 8.86 o -6 8 1 173.49 186.63 36.41 o -5 8 1 42.89 73.48 20.09 o -4 8 1 60.72 55.36 17.24 o -3 8 1 330.35 417.21 56.45 o -2 8 1 20.30 25.87 25.60 o -1 8 1 488.94 482.15 34.51 o 0 8 1 146.09 163.93 29.87 o 1 8 1 1539.95 1488.67 111.68 o 2 8 1 29.57 39.46 16.26 o 3 8 1 761.62 886.15 287.48 o 4 8 1 166.62 149.95 29.97 o 5 8 1 117.02 127.61 28.63 o 6 8 1 513.81 531.21 85.82 o 7 8 1 0.16 14.71 12.08 o 8 8 1 195.41 264.16 53.25 o 9 8 1 90.44 111.36 25.19 o -8 9 1 187.42 198.34 35.40 o -7 9 1 58.39 57.75 15.73 o -6 9 1 863.05 829.16 68.76 o -5 9 1 467.54 666.07 214.48 o -4 9 1 500.83 495.66 202.98 o -3 9 1 242.93 368.86 298.26 o -2 9 1 288.58 227.66 51.36 o -1 9 1 20.59 23.56 8.90 o 0 9 1 237.70 186.65 34.70 o 1 9 1 795.57 731.15 80.69 o 2 9 1 74.80 67.35 25.59 o 3 9 1 518.55 790.23 346.50 o 4 9 1 376.11 392.26 151.92 o 5 9 1 53.82 66.71 20.75 o 6 9 1 0.81 11.13 13.34 o 7 9 1 480.58 681.21 739.16 o 8 9 1 14.95 42.56 30.39 o -7 10 1 58.84 89.07 20.22 o -6 10 1 75.09 111.99 30.83 o -5 10 1 27.16 73.16 24.57 o -4 10 1 464.72 639.91 483.72 o -3 10 1 160.72 160.76 38.99 o -2 10 1 47.44 50.15 17.04 o -1 10 1 13.44 17.80 14.20 o 0 10 1 0.42 8.08 12.55 o 1 10 1 441.09 544.86 90.19 o 2 10 1 181.63 176.84 46.77 o 3 10 1 9.03 30.41 80.73 o 4 10 1 37.40 89.01 83.83 o 5 10 1 4.35 7.05 13.21 o 6 10 1 0.18 14.16 15.63 o -5 11 1 32.21 116.72 50.46 o -4 11 1 663.35 696.41 103.69 o -3 11 1 170.34 167.65 47.09 o -2 11 1 79.95 82.69 23.55 o -1 11 1 166.30 138.75 42.56 o 0 11 1 60.97 73.91 17.15 o 1 11 1 10.65 -0.10 12.16 o 2 11 1 0.64 13.53 11.96 o 3 11 1 227.91 225.81 54.36 o 4 11 1 101.26 91.88 26.58 o 5 11 1 64.72 70.98 20.07 o -3 12 1 52.87 92.04 26.93 o -2 12 1 351.48 323.83 73.35 o -1 12 1 86.46 100.66 28.94 o 0 12 1 14.24 -13.85 13.85 o 1 12 1 0.08 55.13 14.29 o 2 12 1 0.86 19.49 15.22 o -13 0 2 95.82 94.27 32.16 o -12 0 2 429.15 459.17 83.81 o -11 0 2 1715.86 1824.27 136.42 o -10 0 2 1328.66 1304.83 109.72 o -9 0 2 4.76 12.44 7.00 o -8 0 2 1246.36 1164.90 55.78 o -7 0 2 1087.76 1118.73 51.44 o -6 0 2 1889.39 1863.38 63.83 o -5 0 2 1305.27 1430.82 83.84 o -4 0 2 396.79 377.58 27.63 o -3 0 2 5942.25 6233.19 119.65 o -2 0 2 266.62 279.22 12.46 o -1 0 2 9863.84 10315.64 229.46 o 0 0 2 647.83 729.94 21.72 o 1 0 2 10948.42 11880.78 250.99 o 2 0 2 45.16 48.29 10.14 o 3 0 2 6885.74 7355.75 141.11 o 4 0 2 12696.35 13969.59 243.04 o 5 0 2 4299.56 4365.56 191.91 o 6 0 2 40.55 32.14 10.01 o 7 0 2 90.16 76.09 18.00 o 8 0 2 735.00 716.20 48.26 o 9 0 2 1027.52 964.25 59.44 o 10 0 2 26.80 21.35 18.10 o 11 0 2 187.32 203.64 49.13 o -13 1 2 34.96 28.36 11.06 o -12 1 2 311.50 398.46 55.20 o -11 1 2 9.31 18.06 11.66 o -10 1 2 532.65 576.83 61.60 o -9 1 2 1.19 3.94 4.88 o -8 1 2 13.41 6.09 7.03 o -7 1 2 962.97 899.36 78.36 o -6 1 2 141.76 131.63 17.36 o -5 1 2 696.89 716.46 23.60 o -4 1 2 1021.04 1001.72 35.58 o -3 1 2 66.87 74.55 10.52 o -2 1 2 20694.31 22455.65 224.75 o -1 1 2 4.64 -2.13 2.13 o 0 1 2 6469.15 6974.56 288.21 o 1 1 2 2161.16 2318.95 37.63 o 2 1 2 545.92 592.58 18.87 o 3 1 2 832.72 903.65 26.88 o 4 1 2 455.40 431.59 25.16 o 5 1 2 4280.09 4225.26 78.51 o 6 1 2 575.74 527.02 26.05 o 7 1 2 29.60 30.26 7.77 o 8 1 2 476.97 504.64 28.38 o 9 1 2 0.48 7.26 4.99 o 10 1 2 378.11 336.41 35.41 o 11 1 2 13.55 35.96 14.26 o -12 2 2 353.63 364.04 52.72 o -11 2 2 94.46 78.60 29.45 o -10 2 2 559.22 575.95 42.29 o -9 2 2 1771.90 1571.60 64.97 o -8 2 2 132.43 142.08 34.02 o -7 2 2 263.29 246.81 29.71 o -6 2 2 400.82 376.61 22.07 o -5 2 2 1303.78 1315.71 31.61 o -4 2 2 1479.36 1521.69 47.78 o -3 2 2 27265.64 29604.45 362.26 o -2 2 2 99.02 104.18 6.52 o -1 2 2 10954.14 11712.94 150.82 o 0 2 2 383.52 422.57 18.07 o 1 2 2 6.44 18.67 3.87 o 2 2 2 98.63 92.78 9.57 o 3 2 2 6207.87 6393.80 94.18 o 4 2 2 424.30 380.59 24.44 o 5 2 2 574.29 579.08 26.43 o 6 2 2 3293.16 3168.68 72.57 o 7 2 2 123.80 118.97 15.89 o 8 2 2 71.73 72.43 11.45 o 9 2 2 75.22 72.41 14.26 o 10 2 2 664.22 640.27 51.25 o 11 2 2 2.34 17.39 8.73 o -12 3 2 8.33 39.01 12.63 o -11 3 2 64.96 64.04 12.23 o -10 3 2 2.35 -4.10 7.58 o -9 3 2 225.86 200.22 27.66 o -8 3 2 309.84 264.29 39.96 o -7 3 2 1.74 4.24 5.28 o -6 3 2 757.86 790.49 42.58 o -5 3 2 2105.72 2164.44 63.32 o -4 3 2 3667.86 3611.66 80.35 o -3 3 2 1144.18 1217.46 51.09 o -2 3 2 1742.21 1822.42 46.94 o -1 3 2 365.36 354.88 18.42 o 0 3 2 10.89 10.63 4.57 o 1 3 2 810.84 831.02 25.23 o 2 3 2 1210.08 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