#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233307.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_2233307_Fobs loop_ _publ_author_name 'Niu, Meiju' 'Fan, Shumei' 'Liu, Guihua' _publ_section_title ; Hexakis(dimethyl sulfoxide-\kO)nickel(II) bis(2,2-dicyanoethene-1,1-dithiolato-\k^2^S,S')nickelate(II) ; _journal_coeditor_code VM2141 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m67 _journal_volume 68 _journal_year 2012 _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 102.466 _cell_angle_gamma 90.000 _cell_length_a 8.3368 _cell_length_b 12.6763 _cell_length_c 18.7096 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file vm2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080516d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.43 _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 2 0 0 3237.42 3738.50 179.27 o 3 0 0 1208.21 1372.74 81.57 o 4 0 0 2545.15 2760.22 150.32 o 5 0 0 26.77 -21.23 20.54 o 6 0 0 2980.57 3040.16 178.15 o 7 0 0 3027.80 3096.14 189.22 o 8 0 0 360.11 441.23 92.91 o 9 0 0 0.13 -69.87 81.73 o 1 1 0 712.41 813.34 21.75 o 2 1 0 21871.16 24157.50 761.65 o 3 1 0 2992.95 3143.66 161.39 o 4 1 0 133.51 99.03 26.92 o 5 1 0 1691.74 1801.73 116.43 o 6 1 0 8.70 -12.51 19.50 o 7 1 0 244.11 222.15 39.46 o 8 1 0 54.20 8.16 34.06 o 9 1 0 265.84 407.81 109.51 o 0 2 0 26616.02 25315.62 796.94 o 1 2 0 3728.14 4275.07 99.50 o 2 2 0 8981.68 9363.94 321.24 o 3 2 0 858.60 975.60 35.57 o 4 2 0 4607.43 4689.30 134.32 o 5 2 0 2211.50 2224.07 74.61 o 6 2 0 1859.19 1859.66 89.58 o 7 2 0 163.68 185.68 38.49 o 8 2 0 64.03 50.36 35.60 o 9 2 0 106.01 73.86 44.50 o 1 3 0 2258.13 2274.13 57.30 o 2 3 0 748.23 835.53 26.46 o 3 3 0 23.75 18.78 7.54 o 4 3 0 354.76 315.24 41.81 o 5 3 0 0.98 2.94 12.82 o 6 3 0 2155.57 2321.67 105.97 o 7 3 0 27.45 -3.26 25.13 o 8 3 0 53.66 42.77 36.33 o 9 3 0 15.59 14.35 40.23 o 0 4 0 5439.86 5219.75 193.42 o 1 4 0 5567.61 5712.83 184.50 o 2 4 0 3016.50 2750.08 70.66 o 3 4 0 8294.33 8671.23 203.10 o 4 4 0 20.02 19.81 9.97 o 5 4 0 3045.22 2830.83 91.71 o 6 4 0 1836.99 1818.88 89.16 o 7 4 0 282.97 326.88 62.90 o 8 4 0 1898.95 2139.36 208.64 o 9 4 0 15.74 56.64 46.70 o 1 5 0 1913.93 1879.26 53.26 o 2 5 0 2294.57 2445.71 65.57 o 3 5 0 387.67 463.73 21.76 o 4 5 0 3.27 -12.27 9.58 o 5 5 0 329.65 374.77 65.90 o 6 5 0 645.99 573.93 94.08 o 7 5 0 25.12 5.41 26.87 o 8 5 0 294.62 340.76 96.13 o 9 5 0 0.14 29.01 41.00 o 0 6 0 6450.48 6161.41 210.19 o 1 6 0 51.06 36.92 10.53 o 2 6 0 5681.77 5517.71 157.13 o 3 6 0 654.66 688.24 28.47 o 4 6 0 5919.45 6287.65 174.12 o 5 6 0 2616.36 2486.67 111.21 o 6 6 0 534.25 605.67 80.51 o 7 6 0 100.10 61.95 34.06 o 8 6 0 1003.31 1085.91 82.53 o 1 7 0 200.46 184.08 20.51 o 2 7 0 191.41 165.27 16.88 o 3 7 0 478.44 540.64 28.31 o 4 7 0 14.18 25.68 16.56 o 5 7 0 104.13 81.47 28.83 o 6 7 0 4.09 -25.46 26.13 o 7 7 0 1030.84 1155.35 130.05 o 8 7 0 21.39 -3.89 46.69 o 0 8 0 13930.29 13939.76 459.69 o 1 8 0 75.32 46.24 14.71 o 2 8 0 1814.41 1696.15 55.24 o 3 8 0 117.23 146.46 48.24 o 4 8 0 2319.98 2323.17 174.90 o 5 8 0 236.34 173.39 36.47 o 6 8 0 418.81 424.03 106.61 o 7 8 0 360.26 391.41 58.63 o 8 8 0 607.94 725.60 74.87 o 1 9 0 10.95 9.26 15.71 o 2 9 0 29.65 12.67 18.14 o 3 9 0 1.81 -20.85 18.42 o 4 9 0 44.04 34.22 27.93 o 5 9 0 1005.45 982.82 67.88 o 6 9 0 5.17 -39.52 29.46 o 7 9 0 648.73 775.17 92.24 o 0 10 0 3355.10 3252.37 132.27 o 1 10 0 460.94 439.70 61.33 o 2 10 0 2550.96 2482.25 98.92 o 3 10 0 242.93 245.95 37.19 o 4 10 0 4.56 -12.65 21.98 o 5 10 0 5.37 -5.77 25.80 o 6 10 0 515.41 569.85 66.92 o 7 10 0 37.61 4.10 38.37 o 1 11 0 55.50 32.25 25.28 o 2 11 0 453.51 551.46 50.59 o 3 11 0 19.02 20.07 24.06 o 4 11 0 67.61 28.46 26.21 o 5 11 0 147.09 163.36 36.70 o 6 11 0 47.19 -7.17 30.90 o 0 12 0 744.77 858.08 103.50 o 1 12 0 11.39 13.57 29.44 o 2 12 0 1757.34 1780.60 102.52 o 3 12 0 493.44 521.20 50.19 o 4 12 0 302.89 381.11 46.62 o 5 12 0 18.44 -18.07 31.52 o 1 13 0 1.56 -8.09 33.17 o 2 13 0 6.44 4.36 35.82 o 3 13 0 63.59 58.73 39.53 o 4 13 0 14.89 22.40 33.53 o 0 14 0 1586.12 1423.66 130.15 o 1 14 0 37.75 63.86 43.77 o 2 14 0 437.49 490.37 67.05 o 3 14 0 238.32 254.50 55.65 o 1 15 0 2.19 -49.88 46.24 o -9 1 1 77.99 30.16 41.79 o -8 1 1 97.54 77.40 35.78 o -7 1 1 6165.58 6381.87 285.26 o -6 1 1 174.22 188.21 92.35 o -5 1 1 2090.00 2029.79 125.15 o -4 1 1 2264.34 2261.05 89.43 o -3 1 1 401.92 393.14 49.91 o -2 1 1 1241.03 1229.05 47.69 o -1 1 1 59257.61 49959.06 1551.02 o 0 1 1 3784.78 3798.00 111.14 o 1 1 1 16141.00 17173.83 442.52 o 2 1 1 9725.46 10100.43 266.74 o 3 1 1 3469.25 3459.65 101.30 o 4 1 1 1964.11 2125.15 87.03 o 5 1 1 3172.58 3295.70 129.65 o 6 1 1 52.45 9.91 21.86 o 7 1 1 174.35 150.72 39.14 o 8 1 1 41.74 -10.26 32.28 o 9 1 1 338.69 520.38 100.89 o -9 2 1 125.48 73.29 44.12 o -8 2 1 573.13 601.01 102.25 o -7 2 1 199.27 146.01 40.92 o -6 2 1 140.56 142.94 34.13 o -5 2 1 1854.10 1803.01 63.75 o -4 2 1 0.03 1.90 9.60 o -3 2 1 3935.58 3930.29 111.40 o -2 2 1 3338.95 3299.40 92.48 o -1 2 1 5030.83 5565.32 165.28 o 0 2 1 1045.06 1130.76 29.95 o 1 2 1 4804.37 5261.80 122.40 o 2 2 1 239.29 269.09 12.30 o 3 2 1 37.24 50.75 19.07 o 4 2 1 63.14 71.40 12.98 o 5 2 1 1145.41 1187.84 80.69 o 6 2 1 65.37 68.33 25.41 o 7 2 1 92.09 33.85 26.73 o 8 2 1 208.68 188.04 45.92 o 9 2 1 222.02 241.49 128.08 o -9 3 1 745.06 852.36 183.42 o -8 3 1 61.63 14.38 35.17 o -7 3 1 444.55 378.16 48.73 o -6 3 1 371.79 442.47 105.36 o -5 3 1 3067.23 2927.45 145.06 o -4 3 1 24.40 39.26 11.59 o -3 3 1 585.06 566.12 25.84 o -2 3 1 2442.63 2432.43 61.34 o -1 3 1 23854.35 23924.19 573.12 o 0 3 1 5712.63 6009.16 161.34 o 1 3 1 28819.76 28153.84 979.06 o 2 3 1 6365.24 6575.20 192.70 o 3 3 1 2159.79 2029.43 55.48 o 4 3 1 1273.56 1172.13 38.50 o 5 3 1 4039.01 3818.43 175.10 o 6 3 1 481.34 442.68 51.83 o 7 3 1 251.37 272.08 44.42 o 8 3 1 150.72 84.84 39.14 o 9 3 1 609.45 751.93 197.79 o -9 4 1 55.40 91.56 44.12 o -8 4 1 99.08 161.40 51.08 o -7 4 1 341.06 328.98 84.23 o -6 4 1 12.89 -9.72 19.88 o -5 4 1 81.53 91.47 29.26 o -4 4 1 877.43 799.49 35.78 o -3 4 1 1303.84 1541.13 44.91 o -2 4 1 1587.49 1619.51 45.00 o -1 4 1 187.21 174.79 13.01 o 0 4 1 194.41 157.21 11.00 o 1 4 1 8290.21 8891.16 237.84 o 2 4 1 1203.37 1200.12 49.75 o 3 4 1 0.97 13.98 18.55 o 4 4 1 20.64 5.29 9.47 o 5 4 1 446.58 461.86 60.66 o 6 4 1 16.23 -1.07 20.77 o 7 4 1 445.29 546.68 84.47 o 8 4 1 48.65 83.07 50.66 o 9 4 1 386.03 560.55 118.26 o -9 5 1 1020.14 1063.96 93.49 o -8 5 1 25.92 92.21 39.44 o -7 5 1 2117.58 2089.14 120.84 o -6 5 1 863.97 821.91 57.60 o -5 5 1 507.92 501.45 33.69 o -4 5 1 215.72 172.74 20.88 o -3 5 1 883.15 742.10 27.72 o -2 5 1 283.97 320.75 16.56 o -1 5 1 8717.25 8573.29 178.81 o 0 5 1 260.93 258.04 14.39 o 1 5 1 6066.10 5778.05 160.90 o 2 5 1 3042.72 3220.49 142.25 o 3 5 1 2297.67 2217.74 62.45 o 4 5 1 74.66 51.18 12.89 o 5 5 1 1082.66 1039.05 55.12 o 6 5 1 446.38 460.13 105.15 o 7 5 1 317.04 397.36 50.69 o 8 5 1 30.92 11.94 39.50 o 9 5 1 780.82 1207.09 125.42 o -8 6 1 805.88 937.64 76.62 o -7 6 1 2.09 3.22 30.47 o -6 6 1 1647.01 1669.33 87.71 o -5 6 1 1207.32 1264.35 73.92 o -4 6 1 18.66 27.09 12.92 o -3 6 1 1351.76 1469.50 45.85 o -2 6 1 40.37 13.87 7.76 o -1 6 1 1466.49 1375.55 49.19 o 0 6 1 1330.66 1345.32 66.04 o 1 6 1 2556.91 2566.68 81.30 o 2 6 1 807.65 871.01 39.09 o 3 6 1 269.51 302.72 26.57 o 4 6 1 87.22 92.66 22.51 o 5 6 1 524.59 529.99 37.98 o 6 6 1 241.00 221.19 41.16 o 7 6 1 8.55 22.22 31.86 o 8 6 1 166.70 201.15 49.44 o -8 7 1 189.50 227.11 48.90 o -7 7 1 1866.77 1785.10 163.41 o -6 7 1 370.45 364.71 64.49 o -5 7 1 630.47 647.51 54.35 o -4 7 1 3269.12 3087.07 130.22 o -3 7 1 6796.38 7202.19 157.99 o -2 7 1 113.77 83.71 13.73 o -1 7 1 1431.37 1294.46 42.59 o 0 7 1 685.58 675.50 28.20 o 1 7 1 3897.80 3922.78 102.34 o 2 7 1 3184.22 3177.98 149.15 o 3 7 1 9188.82 9607.59 266.58 o 4 7 1 5096.91 5130.57 155.47 o 5 7 1 508.01 566.61 55.20 o 6 7 1 103.95 81.93 34.21 o 7 7 1 1335.51 1366.30 86.70 o 8 7 1 177.38 179.75 47.83 o -8 8 1 161.21 184.43 49.27 o -7 8 1 13.14 58.83 39.30 o -6 8 1 237.27 326.79 48.83 o -5 8 1 47.56 9.38 27.90 o -4 8 1 827.20 751.63 42.80 o -3 8 1 124.91 135.28 24.76 o -2 8 1 314.94 315.54 30.72 o -1 8 1 1227.54 1256.91 43.96 o 0 8 1 2807.87 2655.92 75.72 o 1 8 1 4096.78 4010.29 106.41 o 2 8 1 631.39 576.74 30.70 o 3 8 1 3.09 -29.82 19.88 o 4 8 1 2138.94 1985.26 325.33 o 5 8 1 0.97 -1.02 25.17 o 6 8 1 1652.34 1563.19 115.57 o 7 8 1 143.62 107.85 41.00 o 8 8 1 23.20 -1.30 39.12 o -7 9 1 1423.36 1397.41 89.49 o -6 9 1 0.46 -8.62 30.63 o -5 9 1 187.81 199.01 35.59 o -4 9 1 218.52 197.90 31.24 o -3 9 1 178.23 193.41 29.03 o -2 9 1 200.34 175.10 26.70 o -1 9 1 4272.75 4019.42 127.98 o 0 9 1 118.53 111.43 18.76 o 1 9 1 7602.21 7545.83 187.29 o 2 9 1 2.93 -24.66 16.74 o 3 9 1 986.14 941.24 62.99 o 4 9 1 66.97 46.06 28.88 o 5 9 1 219.47 281.51 44.45 o 6 9 1 13.42 -28.51 28.57 o 7 9 1 536.96 624.68 128.00 o -7 10 1 104.32 168.36 41.47 o -6 10 1 0.48 -28.51 29.55 o -5 10 1 932.38 1013.43 58.89 o -4 10 1 530.15 532.27 47.10 o -3 10 1 1279.93 1240.68 61.12 o -2 10 1 1997.24 2017.02 80.03 o -1 10 1 8.18 0.07 18.05 o 0 10 1 831.85 767.71 55.53 o 1 10 1 223.89 201.56 32.55 o 2 10 1 46.23 32.46 23.12 o 3 10 1 840.02 807.82 48.56 o 4 10 1 478.03 541.49 63.93 o 5 10 1 161.87 68.79 35.49 o 6 10 1 241.90 285.24 84.58 o 7 10 1 0.55 -43.31 37.17 o -6 11 1 163.72 173.98 39.95 o -5 11 1 1801.83 1923.79 87.09 o -4 11 1 363.67 357.98 42.31 o -3 11 1 168.34 141.66 39.77 o -2 11 1 602.69 619.36 72.80 o -1 11 1 1249.06 1367.51 99.88 o 0 11 1 3442.78 3238.14 141.69 o 1 11 1 979.71 885.61 62.76 o 2 11 1 502.79 580.72 52.04 o 3 11 1 323.44 320.11 41.17 o 4 11 1 128.59 79.72 38.17 o 5 11 1 1168.52 1143.18 65.04 o 6 11 1 18.01 -26.84 34.83 o -5 12 1 76.77 68.65 34.34 o -4 12 1 167.86 259.25 52.81 o -3 12 1 2.91 -18.65 26.74 o -2 12 1 612.96 673.31 62.75 o -1 12 1 2.75 -12.54 28.66 o 0 12 1 42.57 69.63 34.00 o 1 12 1 292.72 330.64 60.85 o 2 12 1 173.17 232.42 51.64 o 3 12 1 615.58 659.66 55.47 o 4 12 1 8.91 -21.96 25.94 o 5 12 1 116.21 176.73 39.18 o -4 13 1 25.59 -10.61 31.58 o -3 13 1 472.61 517.56 65.61 o -2 13 1 26.08 -33.26 29.88 o -1 13 1 1373.98 1333.76 85.51 o 0 13 1 2.39 -26.48 30.42 o 1 13 1 2770.03 2763.94 149.92 o 2 13 1 129.28 144.29 43.13 o 3 13 1 290.53 338.03 55.70 o 4 13 1 32.12 9.11 30.62 o -3 14 1 198.84 261.91 57.18 o -2 14 1 15.82 23.86 45.20 o -1 14 1 318.92 419.06 64.85 o 0 14 1 35.94 49.80 39.75 o 1 14 1 470.91 595.22 71.49 o 2 14 1 2.66 -21.51 39.88 o 3 14 1 13.93 -9.17 38.32 o 0 15 1 17.68 -32.00 37.75 o -9 0 2 0.07 -90.51 94.08 o -7 0 2 314.93 178.63 51.93 o -6 0 2 6701.74 5980.61 306.39 o -5 0 2 1987.83 1986.48 120.74 o -4 0 2 901.97 972.06 68.48 o -3 0 2 5455.77 6108.85 288.30 o -2 0 2 17371.74 19858.22 884.90 o -1 0 2 498.32 482.30 18.91 o 0 0 2 44021.22 36164.21 1230.65 o 1 0 2 4806.57 4638.86 152.91 o 2 0 2 2817.63 2627.40 136.65 o 3 0 2 0.54 -10.78 7.96 o 4 0 2 10310.38 9417.24 446.76 o 5 0 2 568.20 469.69 62.63 o 6 0 2 790.91 742.61 73.11 o 8 0 2 1130.91 1249.77 125.42 o 9 0 2 63.91 86.15 90.35 o -9 1 2 166.69 188.79 106.42 o -8 1 2 65.34 47.38 34.34 o -7 1 2 58.64 142.82 76.12 o -6 1 2 12.44 -16.76 31.93 o -5 1 2 15.10 -2.79 14.89 o -4 1 2 1557.67 1511.75 76.41 o -3 1 2 431.88 456.30 25.91 o -2 1 2 18093.58 18199.10 814.13 o -1 1 2 1291.08 1423.50 47.37 o 0 1 2 621.30 716.64 20.68 o 1 1 2 5354.00 5243.94 122.10 o 2 1 2 6490.17 6723.42 836.56 o 3 1 2 3193.32 3048.88 124.50 o 4 1 2 3.48 -17.18 14.71 o 5 1 2 1868.24 1897.56 85.61 o 6 1 2 11.92 -22.52 18.67 o 7 1 2 79.28 55.91 30.38 o 8 1 2 803.01 790.68 155.46 o 9 1 2 47.63 102.13 64.95 o -9 2 2 11.63 -30.46 35.50 o -8 2 2 1318.23 1286.09 299.31 o -7 2 2 800.34 819.99 82.24 o -6 2 2 1409.00 1392.43 56.98 o -5 2 2 399.82 376.24 25.68 o -4 2 2 3679.91 3880.96 113.75 o -3 2 2 4513.77 4857.46 183.02 o -2 2 2 6770.52 6881.26 204.20 o -1 2 2 9.29 13.17 9.77 o 0 2 2 3247.86 3734.17 175.60 o 1 2 2 20885.04 21400.27 553.38 o 2 2 2 872.51 882.09 26.42 o 3 2 2 157.03 139.01 15.69 o 4 2 2 16378.96 16698.53 381.78 o 5 2 2 1430.04 1460.83 72.65 o 6 2 2 107.97 86.38 28.24 o 7 2 2 97.58 71.55 30.97 o 8 2 2 3.98 -13.48 32.33 o 9 2 2 20.25 11.67 41.85 o -9 3 2 21.73 48.58 57.92 o -8 3 2 62.08 7.25 33.75 o -7 3 2 288.00 297.36 43.92 o -6 3 2 244.30 225.92 27.17 o -5 3 2 2269.45 2220.17 95.51 o -4 3 2 19.03 90.69 45.26 o -3 3 2 2180.03 2474.79 75.82 o -2 3 2 867.12 820.32 31.71 o -1 3 2 20516.97 21399.56 478.69 o 0 3 2 23775.97 22103.37 494.49 o 1 3 2 19941.52 20142.65 976.27 o 2 3 2 463.86 404.69 21.62 o 3 3 2 0.84 12.03 15.63 o 4 3 2 1051.95 1028.20 35.65 o 5 3 2 97.19 87.57 18.74 o 6 3 2 1182.74 1152.67 211.65 o 7 3 2 61.45 18.29 27.88 o 8 3 2 482.49 565.42 103.26 o 9 3 2 4.06 1.70 59.49 o -9 4 2 39.19 68.54 42.62 o -8 4 2 2905.62 3114.64 276.91 o -7 4 2 9.02 -18.59 26.28 o -6 4 2 651.67 628.95 37.01 o -5 4 2 1.38 -9.91 12.94 o -4 4 2 78.15 51.78 14.26 o -3 4 2 720.82 757.06 32.90 o -2 4 2 280.07 184.38 21.73 o -1 4 2 245.37 172.90 15.53 o 0 4 2 3764.22 3975.46 133.97 o 1 4 2 11588.48 12488.12 330.26 o 2 4 2 27491.73 27043.28 701.92 o 3 4 2 2587.64 2752.31 73.35 o 4 4 2 858.92 803.22 30.85 o 5 4 2 102.06 103.51 21.63 o 6 4 2 93.96 101.04 43.93 o 7 4 2 280.27 249.88 47.12 o 8 4 2 604.46 653.88 115.65 o 9 4 2 548.70 660.92 143.14 o -9 5 2 4.38 20.70 40.16 o -8 5 2 363.08 463.91 113.74 o -7 5 2 24.16 4.78 27.61 o -6 5 2 3058.08 3030.37 217.93 o -5 5 2 46.04 29.71 16.70 o -4 5 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