#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209061.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_2209061_Fobs loop_ _publ_author_name 'Guo, Wen-Feng' 'Yu, Wen-Tao' 'Wang, Xin-Qiang' 'Zhang, Guang-Hui' 'Xu, Dong' _publ_section_title ; Butyltriphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) ; _journal_coeditor_code AC2019 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1419 _journal_page_last m1421 _journal_volume 62 _journal_year 2006 _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 111.678 _cell_angle_gamma 90.000 _cell_length_a 8.3730 _cell_length_b 26.1770 _cell_length_c 16.0050 _exptl_crystal_F_000 1580.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file ac2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' guo1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.43 _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 10.69 49.31 6.80 o 2 0 0 14112.85 15402.80 1093.24 o 3 0 0 125.53 134.88 15.92 o 4 0 0 1735.34 1908.23 186.03 o 5 0 0 2468.27 2512.03 222.55 o 6 0 0 409.14 375.38 38.65 o 7 0 0 1599.37 1461.05 112.98 o 8 0 0 470.76 457.85 81.55 o 9 0 0 242.43 248.04 78.15 o 1 1 0 3489.98 3878.95 151.45 o 2 1 0 0.33 9.75 4.65 o 3 1 0 710.41 789.65 49.80 o 4 1 0 136.85 164.96 25.13 o 5 1 0 13.92 -1.66 11.03 o 6 1 0 189.92 171.62 28.04 o 7 1 0 256.54 209.50 42.03 o 8 1 0 46.37 35.25 31.83 o 9 1 0 18.59 5.52 30.63 o 1 2 0 732.41 762.20 53.09 o 2 2 0 2657.24 3027.90 113.41 o 3 2 0 994.10 1045.66 37.76 o 4 2 0 2254.65 2235.96 92.94 o 5 2 0 69.86 53.16 13.46 o 6 2 0 416.84 444.61 35.26 o 7 2 0 852.56 745.13 66.68 o 8 2 0 27.05 22.97 26.48 o 9 2 0 1.94 -17.80 29.14 o 1 3 0 5767.75 6584.16 423.87 o 2 3 0 754.57 776.48 46.27 o 3 3 0 1757.50 1944.73 99.79 o 4 3 0 1219.90 1284.85 46.47 o 5 3 0 184.84 193.72 18.31 o 6 3 0 4.20 2.49 15.95 o 7 3 0 328.49 355.48 48.64 o 8 3 0 157.93 169.18 42.92 o 9 3 0 136.12 133.64 50.54 o 0 4 0 6859.89 6996.79 184.58 o 1 4 0 803.99 999.65 43.08 o 2 4 0 1724.71 1769.25 48.84 o 3 4 0 33.84 66.27 15.41 o 4 4 0 3903.47 4048.62 139.40 o 5 4 0 258.67 250.32 26.17 o 6 4 0 44.05 39.18 18.95 o 7 4 0 1088.98 1010.20 53.92 o 8 4 0 150.21 195.62 43.52 o 9 4 0 1.84 -9.02 26.00 o 1 5 0 79048.60 82473.72 4926.66 o 2 5 0 160.33 122.64 31.85 o 3 5 0 6581.92 6784.54 518.59 o 4 5 0 576.15 573.69 24.70 o 5 5 0 2219.57 2005.14 132.84 o 6 5 0 568.45 564.06 43.24 o 7 5 0 37.07 15.39 20.20 o 8 5 0 87.94 95.63 36.76 o 9 5 0 96.22 116.40 39.94 o 0 6 0 22745.30 24751.11 726.19 o 1 6 0 10424.01 10582.80 327.67 o 2 6 0 25352.07 25581.47 2114.69 o 3 6 0 3426.67 3673.06 335.96 o 4 6 0 589.12 560.37 43.75 o 5 6 0 1696.72 1506.71 53.27 o 6 6 0 70.98 78.05 23.28 o 7 6 0 448.09 430.39 42.58 o 8 6 0 22.60 38.20 29.14 o 9 6 0 9.16 17.80 29.58 o 1 7 0 228.94 225.04 12.91 o 2 7 0 3957.29 3675.05 524.53 o 3 7 0 5161.50 5076.79 393.29 o 4 7 0 426.83 444.59 70.50 o 5 7 0 3362.67 3113.70 207.26 o 6 7 0 1305.94 1317.15 60.99 o 7 7 0 419.84 428.11 48.05 o 8 7 0 39.88 51.45 31.41 o 9 7 0 16.44 7.22 29.09 o 0 8 0 0.60 19.06 6.83 o 1 8 0 4134.56 4271.28 166.26 o 2 8 0 1552.54 1419.81 166.07 o 3 8 0 54.51 78.68 20.66 o 4 8 0 145.97 135.61 28.03 o 5 8 0 760.64 712.57 67.96 o 6 8 0 1002.64 931.40 68.77 o 7 8 0 1.15 -7.11 18.40 o 8 8 0 15.41 18.20 26.24 o 9 8 0 2.08 23.20 33.02 o 1 9 0 5628.28 6034.92 184.18 o 2 9 0 3927.53 4050.96 137.76 o 3 9 0 15657.43 15705.62 1424.94 o 4 9 0 6.02 11.68 16.53 o 5 9 0 102.72 91.73 38.23 o 6 9 0 25.73 28.44 26.73 o 7 9 0 4.78 15.46 20.50 o 8 9 0 0.97 -4.34 22.62 o 9 9 0 102.38 128.92 41.63 o 0 10 0 554.71 570.12 23.31 o 1 10 0 1802.21 1893.61 52.39 o 2 10 0 4276.32 4377.97 143.34 o 3 10 0 30672.52 31623.54 3196.04 o 4 10 0 4257.39 4297.97 315.57 o 5 10 0 6993.77 6665.32 361.86 o 6 10 0 214.93 250.04 51.39 o 7 10 0 394.71 417.17 42.43 o 8 10 0 0.18 -12.78 21.78 o 9 10 0 37.15 50.85 33.77 o 1 11 0 13900.56 14988.17 488.85 o 2 11 0 443.75 363.98 18.11 o 3 11 0 21134.02 21975.43 2424.74 o 4 11 0 191.42 221.44 32.63 o 5 11 0 808.40 699.67 54.16 o 6 11 0 35.86 34.24 27.28 o 7 11 0 10.53 13.96 22.46 o 8 11 0 12.37 -1.64 22.48 o 9 11 0 57.80 70.50 36.45 o 0 12 0 7929.80 8500.65 272.63 o 1 12 0 6148.18 6444.36 166.38 o 2 12 0 2614.94 2556.90 59.95 o 3 12 0 2279.05 2288.17 380.98 o 4 12 0 1086.61 984.94 113.40 o 5 12 0 151.80 112.26 30.82 o 6 12 0 534.08 584.94 86.64 o 7 12 0 8.43 20.23 21.54 o 8 12 0 82.31 115.39 33.28 o 9 12 0 42.86 0.89 31.43 o 1 13 0 6293.68 6460.86 135.37 o 2 13 0 1.17 9.91 9.02 o 3 13 0 3949.45 3579.48 296.88 o 4 13 0 6602.84 6033.46 923.35 o 5 13 0 111.71 120.45 37.80 o 6 13 0 322.61 320.67 46.80 o 7 13 0 96.80 105.82 30.34 o 8 13 0 92.05 160.08 37.03 o 9 13 0 16.22 -26.91 28.35 o 0 14 0 14644.31 15716.27 462.34 o 1 14 0 180.31 142.78 12.61 o 2 14 0 109.16 130.78 14.86 o 3 14 0 815.02 771.08 40.18 o 4 14 0 1339.23 1427.97 184.33 o 5 14 0 504.03 479.91 50.38 o 6 14 0 156.01 191.88 41.39 o 7 14 0 59.95 49.53 26.09 o 8 14 0 17.65 -22.77 22.77 o 9 14 0 0.16 -24.27 26.99 o 1 15 0 20.57 22.07 9.27 o 2 15 0 439.95 428.61 23.74 o 3 15 0 12.30 0.76 15.60 o 4 15 0 9588.68 9080.69 692.72 o 5 15 0 20.36 42.08 29.36 o 6 15 0 295.30 273.28 47.35 o 7 15 0 18.01 29.57 31.00 o 8 15 0 16.42 2.74 25.09 o 9 15 0 37.04 25.49 39.86 o 0 16 0 17678.83 18386.81 654.57 o 1 16 0 9.36 4.71 9.19 o 2 16 0 6332.59 6055.60 190.90 o 3 16 0 260.39 298.51 30.53 o 4 16 0 10.94 43.66 21.59 o 5 16 0 323.84 334.25 47.50 o 6 16 0 591.80 590.86 61.16 o 7 16 0 0.97 0.39 29.37 o 8 16 0 3.94 14.16 27.74 o 9 16 0 2.20 33.39 40.54 o 1 17 0 431.16 433.79 21.48 o 2 17 0 2242.54 2268.58 54.31 o 3 17 0 28.50 37.05 20.20 o 4 17 0 112.03 117.77 27.07 o 5 17 0 57.56 50.51 28.81 o 6 17 0 28.25 42.42 32.86 o 7 17 0 6.12 -6.49 32.63 o 8 17 0 145.65 168.92 38.39 o 9 17 0 106.53 84.94 62.01 o 0 18 0 11892.96 12084.23 361.58 o 1 18 0 361.28 394.09 21.86 o 2 18 0 9754.77 8881.35 503.72 o 3 18 0 1.10 4.68 17.52 o 4 18 0 1102.93 1012.43 54.43 o 5 18 0 479.65 417.32 42.79 o 6 18 0 212.65 249.36 47.35 o 7 18 0 71.96 107.22 39.80 o 8 18 0 1.08 -23.28 25.46 o 1 19 0 1198.46 1141.95 41.41 o 2 19 0 1891.44 1854.00 115.24 o 3 19 0 1040.66 897.19 48.60 o 4 19 0 16.28 -17.37 19.57 o 5 19 0 8.83 -12.45 21.07 o 6 19 0 110.46 72.56 37.39 o 7 19 0 98.86 99.29 63.28 o 8 19 0 0.68 -10.55 28.03 o 0 20 0 778.19 714.72 48.57 o 1 20 0 9.15 31.97 14.05 o 2 20 0 221.85 255.51 32.59 o 3 20 0 92.62 85.49 27.30 o 4 20 0 9.74 -9.25 19.08 o 5 20 0 0.26 -19.84 19.84 o 6 20 0 415.66 374.13 46.48 o 7 20 0 245.24 280.56 55.24 o 8 20 0 23.37 74.58 43.67 o 1 21 0 3089.25 2908.65 90.77 o 2 21 0 3363.50 3167.47 102.88 o 3 21 0 441.79 495.39 41.91 o 4 21 0 14.54 13.80 21.37 o 5 21 0 30.86 34.01 26.91 o 6 21 0 201.89 209.86 38.83 o 7 21 0 0.71 -7.71 27.66 o 8 21 0 14.04 47.79 40.20 o 0 22 0 64.03 95.99 24.18 o 1 22 0 219.44 216.81 20.95 o 2 22 0 201.74 227.14 32.04 o 3 22 0 10.61 29.21 22.07 o 4 22 0 5.09 4.95 21.70 o 5 22 0 0.08 1.93 24.27 o 6 22 0 80.13 31.62 29.06 o 7 22 0 191.23 221.65 44.40 o 1 23 0 192.13 166.48 22.51 o 2 23 0 603.38 510.75 42.68 o 3 23 0 2785.08 2934.97 130.97 o 4 23 0 10.01 3.90 22.67 o 5 23 0 308.52 353.99 44.93 o 6 23 0 192.97 249.43 40.74 o 7 23 0 155.11 243.28 45.19 o 0 24 0 2160.45 2245.40 142.48 o 1 24 0 450.20 450.52 36.02 o 2 24 0 246.21 226.80 34.05 o 3 24 0 420.97 476.17 44.51 o 4 24 0 16.32 19.13 25.64 o 5 24 0 142.39 135.72 35.87 o 6 24 0 127.35 155.91 37.33 o 7 24 0 57.98 66.50 46.29 o 1 25 0 428.02 361.16 39.88 o 2 25 0 33.71 26.67 24.54 o 3 25 0 1806.30 1794.46 95.29 o 4 25 0 68.45 52.37 29.73 o 5 25 0 3.29 12.95 26.39 o 6 25 0 70.24 72.96 33.86 o 7 25 0 126.07 109.06 44.14 o 0 26 0 27.15 14.02 30.63 o 1 26 0 115.75 118.78 30.87 o 2 26 0 36.88 -9.74 31.32 o 3 26 0 109.68 171.13 46.72 o 4 26 0 6.20 39.22 34.39 o 5 26 0 161.17 198.41 50.67 o 6 26 0 0.80 -6.79 38.11 o 1 27 0 1217.05 1214.45 64.83 o 2 27 0 1.05 -28.67 32.03 o 3 27 0 547.30 535.80 64.47 o 4 27 0 11.59 -2.72 31.24 o 5 27 0 203.55 263.00 56.73 o 6 27 0 47.89 42.47 59.46 o 0 28 0 204.11 214.91 65.41 o 1 28 0 294.25 251.94 39.29 o 2 28 0 462.33 442.59 60.03 o 3 28 0 102.54 104.19 43.05 o 4 28 0 52.65 31.68 59.04 o 5 28 0 130.16 206.25 55.01 o 6 28 0 178.93 287.11 83.25 o 1 29 0 358.38 374.84 46.16 o 2 29 0 4.33 -2.02 34.78 o 3 29 0 63.78 103.80 42.24 o 4 29 0 358.87 356.03 68.38 o 5 29 0 46.08 78.15 62.86 o 0 30 0 44.32 138.46 59.46 o 1 30 0 9.24 -5.53 31.53 o 2 30 0 307.52 284.15 54.90 o 3 30 0 7.89 -9.04 36.72 o 4 30 0 18.63 88.58 45.92 o 1 31 0 1.96 31.66 36.91 o 2 31 0 12.92 12.92 40.20 o 3 31 0 18.34 -11.33 40.03 o 0 32 0 474.34 438.31 89.19 o 1 32 0 6.18 73.90 59.46 o 2 32 0 35.64 45.87 62.01 o 3 32 0 14.46 53.52 68.81 o 2 33 0 13.16 73.05 70.50 o 3 33 0 0.28 10.19 62.01 o -10 1 1 53.12 80.74 42.93 o -9 1 1 223.36 254.29 53.97 o -8 1 1 8.02 -14.15 24.60 o -7 1 1 812.49 725.56 60.52 o -6 1 1 1839.14 1814.48 105.93 o -5 1 1 3318.03 3441.29 171.16 o -4 1 1 5537.19 5829.28 202.67 o -3 1 1 519.45 596.84 50.93 o -2 1 1 145.40 176.44 11.55 o -1 1 1 4729.65 5724.34 53.03 o 1 1 1 712.98 687.43 33.16 o 2 1 1 4646.54 4744.21 164.17 o 3 1 1 146.74 148.37 12.24 o 4 1 1 1108.04 1050.73 36.29 o 5 1 1 21.37 16.69 11.88 o 6 1 1 141.96 160.16 25.81 o 7 1 1 186.64 166.92 38.39 o 8 1 1 41.03 33.73 32.42 o 9 1 1 13.18 43.92 35.90 o -10 2 1 0.13 -30.11 30.11 o -9 2 1 182.26 160.65 45.90 o -8 2 1 142.45 123.86 38.71 o -7 2 1 748.79 632.01 55.82 o -6 2 1 2858.56 2858.52 169.41 o -5 2 1 186.12 180.99 19.29 o -4 2 1 51.24 52.61 10.09 o -3 2 1 46.66 63.67 22.82 o -2 2 1 1340.23 1375.76 90.98 o -1 2 1 151.87 266.86 23.06 o 0 2 1 260.89 284.47 11.80 o 1 2 1 6780.62 7034.83 257.14 o 2 2 1 7417.68 7658.57 208.55 o 3 2 1 944.19 958.77 27.34 o 4 2 1 14010.64 14406.78 549.28 o 5 2 1 807.28 843.99 32.61 o 6 2 1 2058.67 1971.92 111.80 o 7 2 1 0.79 17.96 25.14 o 8 2 1 63.43 74.86 34.22 o 9 2 1 43.47 40.86 36.27 o -10 3 1 26.90 13.81 31.19 o -9 3 1 3.71 -10.38 27.32 o -8 3 1 607.78 538.88 60.18 o -7 3 1 902.40 819.25 135.91 o -6 3 1 1492.72 1603.73 161.37 o -5 3 1 6886.88 7209.22 327.48 o -4 3 1 1074.57 1134.16 49.89 o -3 3 1 9512.75 10534.93 504.52 o -2 3 1 39885.80 45068.04 2450.07 o -1 3 1 7007.06 7014.94 300.27 o 0 3 1 6943.29 7898.09 258.95 o 1 3 1 18930.39 20067.02 810.54 o 2 3 1 7484.82 7934.54 350.61 o 3 3 1 3776.63 3981.00 190.04 o 4 3 1 2906.36 2900.20 124.20 o 5 3 1 715.28 654.15 55.68 o 6 3 1 1623.14 1492.15 84.81 o 7 3 1 146.73 165.55 40.23 o 8 3 1 127.02 107.45 38.55 o 9 3 1 1.43 0.87 30.01 o -10 4 1 2.15 21.24 54.36 o -9 4 1 69.47 72.53 37.61 o -8 4 1 4.75 17.05 26.32 o -7 4 1 3.79 4.77 19.48 o -6 4 1 308.24 354.97 58.64 o -5 4 1 409.93 458.09 37.27 o -4 4 1 399.74 373.93 21.53 o -3 4 1 10223.02 11701.81 556.77 o -2 4 1 88450.84 95789.43 5412.03 o -1 4 1 14.20 24.50 4.90 o 0 4 1 11676.45 12113.16 322.96 o 1 4 1 22455.05 24570.19 1339.25 o 2 4 1 4208.73 4244.50 196.45 o 3 4 1 32.03 72.08 10.26 o 4 4 1 278.74 285.13 18.31 o 5 4 1 128.23 120.30 21.57 o 6 4 1 2020.15 1988.93 117.41 o 7 4 1 26.31 12.35 24.32 o 8 4 1 50.96 25.12 29.31 o 9 4 1 17.53 15.00 32.80 o -9 5 1 298.19 315.55 55.44 o -8 5 1 171.52 185.73 42.33 o -7 5 1 834.29 789.96 72.87 o -6 5 1 3.46 13.14 16.55 o -5 5 1 570.60 558.49 41.43 o -4 5 1 507.84 622.05 24.70 o -3 5 1 12527.90 14488.41 870.28 o -2 5 1 83573.02 89844.18 5629.66 o -1 5 1 2239.91 2344.05 118.12 o 0 5 1 862.18 940.23 29.12 o 1 5 1 113858.53 120177.04 8230.47 o 2 5 1 10797.58 11470.33 921.22 o 3 5 1 193.11 192.55 13.40 o 4 5 1 344.63 337.24 17.80 o 5 5 1 4221.21 4175.29 208.09 o 6 5 1 60.28 78.21 22.74 o 7 5 1 32.94 28.04 21.89 o 8 5 1 194.78 179.21 44.25 o 9 5 1 127.96 160.28 47.61 o -9 6 1 67.50 51.13 33.06 o -8 6 1 1.92 10.29 25.31 o -7 6 1 661.33 594.94 45.77 o -6 6 1 1042.65 996.46 50.27 o -5 6 1 648.30 631.57 44.75 o -4 6 1 849.14 734.63 59.46 o -3 6 1 29489.74 31012.69 2162.26 o -2 6 1 41395.97 44184.23 2479.60 o -1 6 1 1117.02 1033.33 31.59 o 0 6 1 2635.26 2861.71 68.13 o 1 6 1 91711.09 96659.41 5101.79 o 2 6 1 1535.64 1685.74 220.43 o 3 6 1 6614.75 6520.26 448.93 o 4 6 1 59.46 62.12 9.22 o 5 6 1 782.55 755.15 60.26 o 6 6 1 113.21 96.67 24.36 o 7 6 1 114.44 128.02 28.63 o 8 6 1 10.82 0.44 26.08 o 9 6 1 69.52 51.37 36.25 o -9 7 1 0.78 4.86 27.14 o -8 7 1 45.32 50.12 32.02 o -7 7 1 1274.87 1320.39 61.13 o -6 7 1 1417.65 1274.58 96.20 o -5 7 1 42.18 58.53 22.61 o -4 7 1 413.93 415.72 35.55 o -3 7 1 80.05 95.17 19.71 o -2 7 1 87.26 129.70 10.71 o -1 7 1 4189.02 4338.29 126.63 o 0 7 1 113.80 95.11 6.73 o 1 7 1 3345.48 3396.03 181.70 o 2 7 1 211.60 199.23 21.87 o 3 7 1 4300.37 4066.51 403.49 o 4 7 1 18.13 43.28 31.85 o 5 7 1 325.41 294.44 29.70 o 6 7 1 77.46 62.34 22.71 o 7 7 1 22.49 20.74 20.64 o 8 7 1 56.37 66.29 33.62 o 9 7 1 41.54 64.70 36.91 o -9 8 1 19.66 8.25 27.81 o -8 8 1 431.89 488.90 48.18 o -7 8 1 87.33 102.52 26.21 o -6 8 1 4.32 15.29 31.85 o -5 8 1 1700.49 1695.27 251.86 o -4 8 1 61.56 33.66 17.35 o -3 8 1 46579.08 49392.03 3762.62 o -2 8 1 14756.19 15183.97 598.21 o -1 8 1 1466.55 1457.19 33.49 o 0 8 1 2382.13 2627.12 67.46 o 1 8 1 464.29 516.60 20.49 o 2 8 1 4950.69 4768.36 265.45 o 3 8 1 511.94 556.53 55.21 o 4 8 1 1379.34 1279.51 115.95 o 5 8 1 191.76 214.23 39.00 o 6 8 1 129.77 114.54 25.48 o 7 8 1 922.89 956.46 55.77 o 8 8 1 29.99 24.98 29.27 o 9 8 1 664.54 821.37 81.68 o -9 9 1 0.70 -12.33 26.93 o -8 9 1 5.80 -0.71 22.15 o -7 9 1 46.91 86.53 25.17 o -6 9 1 1861.10 1775.14 206.42 o -5 9 1 242.76 228.11 33.04 o -4 9 1 68.56 91.88 24.54 o -3 9 1 6454.34 6650.78 809.52 o -2 9 1 11485.84 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