#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012895.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_2012895_Fobs loop_ _publ_author_name 'Liu, Guoqun' 'Xue, Gang' 'Yu, Wentao' 'Xu, Wen' _publ_section_title ; Tetra-n-butylammonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^S^4^,S^5^)nickelate(III) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m436 _journal_page_last m438 _journal_volume 58 _journal_year 2002 _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 105.554 _cell_angle_gamma 90.000 _cell_length_a 20.1914 _cell_length_b 13.4041 _cell_length_c 12.1408 _exptl_crystal_F_000 1452.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file sk1555Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0223 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.23 _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 7306.72 5607.39 118.63 o 4 0 0 31103.76 28834.82 383.00 o 6 0 0 953.40 1383.21 42.03 o 8 0 0 9352.18 9523.82 319.96 o 10 0 0 1583.36 1286.27 49.48 o 12 0 0 3111.76 2894.87 104.05 o 14 0 0 1020.79 725.33 50.50 o 16 0 0 1049.76 1278.14 67.11 o 18 0 0 6.73 81.35 38.64 o 20 0 0 7499.39 7617.30 286.74 o 22 0 0 118.18 255.22 60.67 o 3 1 0 38.60 22.60 8.97 o 5 1 0 2755.55 3315.34 79.69 o 7 1 0 6055.85 5672.31 478.07 o 9 1 0 8596.00 7248.47 425.03 o 11 1 0 4373.53 4996.18 130.19 o 13 1 0 182.65 242.96 27.80 o 15 1 0 309.04 390.86 33.54 o 17 1 0 1071.35 1026.65 49.46 o 19 1 0 701.34 690.34 51.49 o 21 1 0 1799.08 1494.13 70.53 o 23 1 0 103.96 95.23 49.81 o 0 2 0 55597.10 51104.41 421.30 o 2 2 0 1416.26 1278.14 41.35 o 4 2 0 3060.76 2668.46 87.78 o 6 2 0 1202.08 1380.83 43.38 o 8 2 0 18725.81 18988.33 466.38 o 10 2 0 159.01 374.87 35.25 o 12 2 0 9613.79 10075.61 417.57 o 14 2 0 148.81 158.96 47.45 o 16 2 0 21.87 -31.18 38.98 o 18 2 0 52.00 15.93 42.37 o 20 2 0 2520.15 2712.52 112.87 o 22 2 0 134.37 155.91 96.26 o 1 3 0 74645.17 71358.02 678.55 o 3 3 0 24041.87 23155.57 401.30 o 5 3 0 8.95 26.78 18.30 o 7 3 0 29257.00 29825.54 560.94 o 9 3 0 10490.20 12072.98 400.29 o 11 3 0 1691.37 1522.51 72.87 o 13 3 0 8614.96 8835.44 297.59 o 15 3 0 558.38 694.15 55.59 o 17 3 0 868.14 835.48 66.77 o 19 3 0 101.50 18.98 45.76 o 21 3 0 829.87 859.55 78.29 o 0 4 0 198.07 172.86 21.01 o 2 4 0 690.24 796.84 31.86 o 4 4 0 7908.68 7832.52 272.17 o 6 4 0 2209.48 2126.84 81.01 o 8 4 0 35127.58 36522.95 693.13 o 10 4 0 894.33 755.15 43.38 o 12 4 0 15340.61 16258.86 573.48 o 14 4 0 235.72 142.69 39.66 o 16 4 0 1869.66 1888.56 111.17 o 18 4 0 91.48 105.75 44.74 o 20 4 0 19.92 -30.84 52.54 o 22 4 0 51.76 -10.17 62.36 o 1 5 0 2256.06 2426.41 61.56 o 3 5 0 109.48 146.08 23.05 o 5 5 0 2646.62 2313.93 83.04 o 7 5 0 9988.48 8865.26 377.58 o 9 5 0 1800.96 1772.31 72.87 o 11 5 0 982.46 848.70 55.59 o 13 5 0 11266.43 10410.82 351.48 o 15 5 0 347.55 235.22 48.13 o 17 5 0 328.74 303.69 49.48 o 19 5 0 26.11 78.63 48.81 o 21 5 0 124.43 174.21 57.62 o 0 6 0 338.00 559.93 32.54 o 2 6 0 126.06 170.82 24.40 o 4 6 0 19342.67 22742.41 545.69 o 6 6 0 1079.34 1118.50 52.87 o 8 6 0 9663.32 9162.17 399.95 o 10 6 0 4341.59 4422.13 153.88 o 12 6 0 6879.01 7102.11 251.83 o 14 6 0 3.81 -39.99 39.99 o 16 6 0 1362.33 1514.04 79.99 o 18 6 0 1.03 15.25 43.72 o 20 6 0 38.56 35.59 62.36 o 1 7 0 342.93 232.59 26.27 o 3 7 0 466.41 578.57 38.98 o 5 7 0 14784.74 17070.28 524.68 o 7 7 0 3262.86 3348.03 112.19 o 9 7 0 6021.18 5667.72 231.83 o 11 7 0 677.32 926.32 57.96 o 13 7 0 3355.49 3181.61 138.29 o 15 7 0 500.20 518.24 56.60 o 17 7 0 204.10 164.72 46.43 o 19 7 0 9.32 16.95 47.11 o 0 8 0 5904.42 5871.76 214.55 o 2 8 0 828.80 809.05 47.79 o 4 8 0 10621.80 8760.53 428.42 o 6 8 0 2634.30 2979.27 116.93 o 8 8 0 1278.27 1077.15 59.65 o 10 8 0 364.19 364.70 42.71 o 12 8 0 1025.55 1017.83 65.75 o 14 8 0 613.84 653.47 66.43 o 16 8 0 1380.98 1521.83 87.78 o 18 8 0 0.94 -41.35 41.35 o 20 8 0 297.89 272.85 79.99 o 1 9 0 618.35 655.10 34.12 o 3 9 0 1468.79 1841.45 76.60 o 5 9 0 6436.27 5771.78 205.74 o 7 9 0 14.12 39.32 29.83 o 9 9 0 216.01 171.16 43.05 o 11 9 0 24.78 -13.22 40.33 o 13 9 0 402.30 485.70 54.91 o 15 9 0 764.95 839.89 70.50 o 17 9 0 730.30 816.50 79.31 o 19 9 0 27.25 36.94 53.55 o 0 10 0 4816.83 4554.31 209.46 o 2 10 0 126.55 178.28 42.71 o 4 10 0 4082.33 4474.32 192.52 o 6 10 0 1207.36 1029.69 66.43 o 8 10 0 879.03 1082.91 67.79 o 10 10 0 1465.99 1833.66 106.09 o 12 10 0 543.13 675.84 72.19 o 14 10 0 185.80 170.82 58.98 o 16 10 0 709.73 747.02 78.97 o 18 10 0 82.38 -23.73 53.55 o 1 11 0 663.55 531.49 40.93 o 3 11 0 3389.76 3078.57 114.56 o 5 11 0 1557.50 1484.89 77.28 o 7 11 0 1384.99 1224.24 68.47 o 9 11 0 21.16 96.94 39.66 o 11 11 0 23.81 63.38 49.82 o 13 11 0 334.52 377.24 58.64 o 15 11 0 114.33 174.89 56.26 o 0 12 0 670.09 891.07 66.43 o 2 12 0 156.57 75.24 55.25 o 4 12 0 1093.27 1117.48 72.87 o 6 12 0 164.97 272.51 57.96 o 8 12 0 749.18 733.80 78.97 o 10 12 0 755.21 609.75 67.11 o 12 12 0 233.41 300.30 68.13 o 14 12 0 48.13 -52.54 52.54 o 1 13 0 311.21 385.99 39.54 o 3 13 0 453.23 219.29 63.72 o 5 13 0 317.96 351.14 52.54 o 7 13 0 294.36 346.39 58.98 o 9 13 0 1.07 -61.69 64.40 o 11 13 0 32.53 86.43 46.43 o 13 13 0 112.24 119.65 54.23 o 0 14 0 1023.54 809.05 74.57 o 2 14 0 68.12 100.66 47.79 o 4 14 0 959.78 763.29 75.24 o 6 14 0 174.96 60.67 70.16 o 8 14 0 500.62 468.41 75.58 o 10 14 0 5.10 28.47 49.15 o 1 15 0 61.30 133.05 52.03 o 3 15 0 1.40 87.45 50.50 o 5 15 0 157.67 96.60 55.59 o 7 15 0 105.31 101.34 53.89 o -23 1 1 8.04 17.55 41.86 o -21 1 1 539.00 535.80 56.31 o -19 1 1 77.90 -13.44 47.28 o -17 1 1 345.56 362.42 34.63 o -15 1 1 145.52 148.36 31.56 o -13 1 1 5242.26 4992.17 132.34 o -11 1 1 489.05 1061.10 58.81 o -9 1 1 162.55 112.62 17.45 o -7 1 1 782.27 687.29 22.40 o -5 1 1 15666.13 16232.05 231.73 o -3 1 1 4439.46 4987.02 123.54 o -1 1 1 1171.41 1015.03 18.10 o 1 1 1 16000.52 15782.34 113.32 o 3 1 1 2382.80 2459.99 60.67 o 5 1 1 972.61 903.28 23.24 o 7 1 1 11624.72 11408.77 243.84 o 9 1 1 260.18 200.01 29.66 o 11 1 1 73.42 58.59 49.65 o 13 1 1 646.56 1006.15 39.07 o 15 1 1 265.53 438.33 33.54 o 17 1 1 132.72 135.05 32.15 o 19 1 1 389.34 346.35 90.33 o 21 1 1 17.56 17.10 36.97 o -22 2 1 13.72 103.72 57.62 o -20 2 1 448.67 396.90 62.36 o -18 2 1 59.38 38.64 42.37 o -16 2 1 117.72 55.92 44.06 o -14 2 1 9944.66 8894.41 301.65 o -12 2 1 18.28 4.07 28.81 o -10 2 1 3716.75 4069.29 164.05 o -8 2 1 409.91 598.56 34.23 o -6 2 1 42430.80 38808.07 561.62 o -4 2 1 11968.67 12790.17 280.30 o -2 2 1 8095.05 9192.68 219.63 o 0 2 1 6356.37 6131.93 146.08 o 2 2 1 1215.47 1099.85 36.94 o 4 2 1 4751.98 4915.62 200.99 o 6 2 1 20904.21 20898.92 441.98 o 8 2 1 268.41 186.75 25.42 o 10 2 1 322.49 237.93 29.49 o 12 2 1 2485.81 2287.15 106.77 o 14 2 1 5724.66 4937.65 196.58 o 16 2 1 5.81 -33.55 36.61 o 18 2 1 38.60 29.83 40.67 o 20 2 1 168.61 210.82 59.65 o 22 2 1 59.52 134.22 55.25 o -23 3 1 14.56 2.03 57.62 o -21 3 1 1175.36 1237.12 84.40 o -19 3 1 4.62 5.76 37.62 o -17 3 1 3.87 92.19 44.74 o -15 3 1 177.63 163.03 48.47 o -13 3 1 8375.14 9209.97 302.33 o -11 3 1 2641.22 2954.86 121.00 o -9 3 1 5243.07 5730.43 205.74 o -7 3 1 2213.10 2329.18 96.26 o -5 3 1 2596.31 2830.81 98.97 o -3 3 1 2636.35 3279.90 103.72 o -1 3 1 140048.09 124520.85 1860.77 o 1 3 1 0.04 42.61 25.42 o 3 3 1 19.58 -4.07 16.27 o 5 3 1 93.13 -15.59 19.32 o 7 3 1 19631.99 19850.59 472.14 o 9 3 1 6606.66 7086.18 326.06 o 11 3 1 409.52 459.26 50.16 o 13 3 1 1719.46 1683.51 69.82 o 15 3 1 73.94 15.93 40.67 o 17 3 1 0.66 -16.27 67.45 o 19 3 1 551.76 441.98 64.74 o 21 3 1 15.13 106.43 48.47 o -22 4 1 2.01 -3.73 72.87 o -20 4 1 259.55 292.16 78.63 o -18 4 1 398.37 286.74 47.11 o -16 4 1 320.93 252.17 47.45 o -14 4 1 7597.29 8530.06 300.64 o -12 4 1 685.15 574.16 49.48 o -10 4 1 192.73 191.16 31.86 o -8 4 1 383.93 446.72 33.22 o -6 4 1 2170.75 2032.61 80.67 o -4 4 1 32.59 37.28 17.62 o -2 4 1 472.22 666.69 31.18 o 0 4 1 15454.32 16072.36 253.33 o 2 4 1 6479.92 6713.01 246.75 o 4 4 1 1676.63 1260.85 48.13 o 6 4 1 13731.71 14602.13 415.20 o 8 4 1 10855.61 10518.94 396.22 o 10 4 1 6.01 21.69 35.93 o 12 4 1 25.05 47.79 33.55 o 14 4 1 752.64 930.05 59.65 o 16 4 1 10.54 61.69 55.25 o 18 4 1 41.66 8.81 72.19 o 20 4 1 53.55 77.62 54.57 o -21 5 1 9.65 -13.22 51.86 o -19 5 1 370.86 236.58 57.96 o -17 5 1 3.44 31.18 43.05 o -15 5 1 1385.65 1429.30 71.52 o -13 5 1 114.38 87.45 36.27 o -11 5 1 473.17 443.67 60.33 o -9 5 1 12330.57 11790.98 445.03 o -7 5 1 2573.94 2586.10 99.99 o -5 5 1 434.48 250.81 27.45 o -3 5 1 277.31 384.02 30.50 o -1 5 1 390.11 569.48 22.97 o 1 5 1 1853.37 1414.44 37.03 o 3 5 1 384.47 392.49 29.49 o 5 5 1 1861.67 1800.78 70.84 o 7 5 1 1066.58 1189.67 51.18 o 9 5 1 3765.88 3751.71 144.73 o 11 5 1 1622.95 1631.31 65.42 o 13 5 1 358.01 279.29 43.72 o 15 5 1 641.04 700.25 62.03 o 17 5 1 40.18 15.93 39.32 o 19 5 1 48.83 -20.68 43.38 o 21 5 1 190.26 129.14 77.96 o -20 6 1 12.26 78.29 53.89 o -18 6 1 208.49 290.13 50.50 o -16 6 1 267.69 309.79 58.98 o -14 6 1 63.40 -31.52 50.84 o -12 6 1 355.03 347.41 44.40 o -10 6 1 686.93 693.47 47.45 o -8 6 1 15706.07 16577.46 521.29 o -6 6 1 4740.71 4234.01 152.86 o -4 6 1 3805.93 4303.16 156.25 o -2 6 1 23.57 30.17 20.68 o 0 6 1 40.82 13.91 18.13 o 2 6 1 5688.54 5987.34 276.57 o 4 6 1 973.65 1071.38 47.11 o 6 6 1 854.01 1155.44 49.82 o 8 6 1 739.11 1085.28 51.52 o 10 6 1 32.22 144.39 35.59 o 12 6 1 1751.77 1738.07 75.24 o 14 6 1 411.11 551.45 55.92 o 16 6 1 439.40 550.44 60.67 o 18 6 1 35.52 137.61 47.45 o 20 6 1 16.06 -52.54 52.54 o -21 7 1 68.89 112.19 54.23 o -19 7 1 150.36 137.95 53.55 o -17 7 1 141.68 90.84 54.91 o -15 7 1 400.45 365.71 52.20 o -13 7 1 231.71 344.36 51.52 o -11 7 1 249.47 276.23 43.05 o -9 7 1 2187.16 2073.28 85.07 o -7 7 1 177.17 94.56 30.17 o -5 7 1 2610.04 3067.05 115.24 o -3 7 1 1462.32 1468.62 54.23 o -1 7 1 4952.30 5490.89 353.51 o 1 7 1 5391.35 6199.26 149.62 o 3 7 1 1567.33 1286.95 51.52 o 5 7 1 1717.12 1510.31 58.64 o 7 7 1 33.67 112.53 45.76 o 9 7 1 133.65 102.70 34.23 o 11 7 1 291.60 314.87 51.86 o 13 7 1 0.06 -12.54 40.67 o 15 7 1 180.64 204.72 50.84 o 17 7 1 287.07 164.38 55.92 o 19 7 1 315.77 312.84 64.06 o -20 8 1 42.85 33.89 51.52 o -18 8 1 0.61 20.34 62.36 o -16 8 1 141.09 285.39 61.69 o -14 8 1 373.49 377.24 51.18 o -12 8 1 14.97 77.62 37.62 o -10 8 1 730.41 807.69 57.62 o -8 8 1 990.28 1052.74 57.62 o -6 8 1 1207.91 1464.21 61.35 o -4 8 1 4848.97 4862.75 191.84 o -2 8 1 393.75 431.47 41.69 o 0 8 1 2.15 22.62 19.40 o 2 8 1 13.04 8.47 39.32 o 4 8 1 1546.27 1153.07 55.25 o 6 8 1 6.63 10.85 28.81 o 8 8 1 316.71 169.13 40.33 o 10 8 1 380.33 224.38 44.40 o 12 8 1 375.66 389.10 50.16 o 14 8 1 400.39 360.29 61.69 o 16 8 1 656.98 929.03 94.22 o 18 8 1 35.07 -59.31 66.77 o -19 9 1 0.96 -26.78 45.42 o -17 9 1 117.13 144.39 55.25 o -15 9 1 6.45 -52.20 52.20 o -13 9 1 48.04 116.93 48.47 o -11 9 1 1047.57 954.11 65.42 o -9 9 1 34.40 23.05 39.66 o -7 9 1 0.01 26.44 38.64 o -5 9 1 128.23 129.14 40.33 o -3 9 1 2797.48 2503.06 107.10 o -1 9 1 424.18 417.46 32.20 o 1 9 1 27.66 21.33 26.89 o 3 9 1 275.63 464.01 50.50 o 5 9 1 68.88 41.69 36.27 o 7 9 1 188.58 234.55 38.64 o 9 9 1 1322.29 1446.93 73.89 o 11 9 1 5.46 -10.17 40.67 o 13 9 1 70.67 107.78 41.01 o 15 9 1 40.46 37.96 46.77 o 17 9 1 239.46 222.68 64.40 o -18 10 1 2.21 -32.54 72.19 o -16 10 1 145.94 178.96 53.55 o -14 10 1 89.93 30.17 39.32 o -12 10 1 126.84 132.86 43.72 o -10 10 1 478.82 507.05 70.84 o -8 10 1 4.44 55.59 35.25 o -6 10 1 503.51 487.39 49.48 o -4 10 1 1046.81 911.74 62.03 o -2 10 1 23.91 76.94 37.28 o 0 10 1 7.91 -8.29 23.82 o 2 10 1 238.00 360.29 45.08 o 4 10 1 804.07 1102.23 71.18 o 6 10 1 15.94 57.96 34.57 o 8 10 1 194.34 303.69 46.77 o 10 10 1 571.80 600.94 58.98 o 12 10 1 11.18 -43.38 73.89 o 14 10 1 9.39 -10.51 47.79 o 16 10 1 150.50 146.76 59.31 o -17 11 1 7.80 62.36 52.54 o -15 11 1 62.30 66.09 48.13 o -13 11 1 16.78 7.80 43.05 o -11 11 1 11.41 39.66 42.03 o -9 11 1 39.16 129.14 50.16 o -7 11 1 7.42 40.67 31.52 o -5 11 1 16.44 -1.02 38.30 o -3 11 1 72.02 152.86 41.69 o -1 11 1 4.40 -30.13 30.13 o 1 11 1 256.73 169.58 32.77 o 3 11 1 63.77 113.88 42.71 o 5 11 1 113.23 218.95 46.43 o 7 11 1 183.32 253.53 42.37 o 9 11 1 243.97 293.86 62.36 o 11 11 1 7.24 -30.17 70.50 o 13 11 1 27.91 41.69 45.42 o 15 11 1 16.63 97.95 59.99 o -14 12 1 15.22 -14.91 56.60 o -12 12 1 9.36 -7.12 41.01 o -10 12 1 94.27 149.81 57.62 o -8 12 1 185.63 162.01 46.77 o -6 12 1 0.03 11.18 39.66 o -4 12 1 143.42 7.12 82.70 o -2 12 1 0.63 31.86 46.10 o 0 12 1 33.14 54.35 25.24 o 2 12 1 47.91 29.15 42.03 o 4 12 1 96.83 190.14 46.77 o 6 12 1 160.14 109.48 41.35 o 8 12 1 58.49 60.67 41.69 o 10 12 1 0.40 -31.18 39.66 o 12 12 1 55.34 48.13 62.36 o 14 12 1 1.38 6.78 47.79 o -13 13 1 74.30 35.59 46.43 o -11 13 1 129.53 213.53 58.98 o -9 13 1 28.24 167.44 52.54 o -7 13 1 27.16 4.75 49.48 o -5 13 1 101.26 -1.36 41.01 o -3 13 1 801.64 1091.04 79.99 o -1 13 1 133.95 47.00 31.02 o 1 13 1 0.49 19.53 32.01 o 3 13 1 21.47 -12.88 37.96 o 5 13 1 2.88 -4.41 40.67 o 7 13 1 2.21 35.59 40.33 o 9 13 1 75.78 20.34 47.11 o 11 13 1 1.70 29.15 44.40 o -10 14 1 101.48 197.94 56.94 o -8 14 1 15.64 37.96 58.64 o -6 14 1 2.64 37.28 45.08 o -4 14 1 311.65 472.48 78.97 o -2 14 1 91.78 101.34 56.26 o 0 14 1 48.14 71.14 83.55 o 2 14 1 7.04 4.75 56.60 o 4 14 1 82.88 130.15 47.45 o 6 14 1 12.91 49.48 62.03 o 8 14 1 10.91 -33.89 48.13 o 10 14 1 17.60 3.73 63.04 o -7 15 1 3.74 74.91 50.16 o -5 15 1 0.33 -12.20 50.50 o -3 15 1 82.35 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