#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213005.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_2213005_Fobs loop_ _publ_author_name 'Ni, Chun-Lin' 'Zhou, Jia-Rong' _publ_section_title ; 2-Amino-1-(4-fluorobenzyl)pyridinium bis(1,2-dicyanoethane-1,2-dithiolato-\k^2^S,S')nickelate(III) ; _journal_coeditor_code SJ2230 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m959 _journal_page_last m961 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.260 _cell_angle_gamma 90.000 _cell_length_a 7.5770 _cell_length_b 12.7880 _cell_length_c 23.5420 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file sj2230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Ni in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 446.42 441.59 19.70 o 4 0 0 498.73 448.55 27.82 o 6 0 0 4.84 1.16 11.59 o 8 0 0 6.07 32.45 15.07 o 1 1 0 365.53 336.53 8.15 o 2 1 0 254.95 224.35 9.73 o 3 1 0 1434.98 1343.68 28.54 o 4 1 0 41.97 32.94 7.75 o 5 1 0 353.05 311.36 19.25 o 6 1 0 1.47 2.00 8.90 o 7 1 0 181.17 194.19 19.97 o 0 2 0 54449.66 53682.35 710.49 o 1 2 0 2049.71 2261.45 69.76 o 2 2 0 7877.28 8369.36 192.53 o 3 2 0 7.29 7.92 4.72 o 4 2 0 1334.57 1336.13 57.37 o 5 2 0 3004.62 3061.84 62.59 o 6 2 0 5.78 6.53 8.90 o 7 2 0 208.95 220.19 22.44 o 8 2 0 9.40 12.34 13.86 o 1 3 0 1456.21 1659.02 56.55 o 2 3 0 202.11 189.53 7.13 o 3 3 0 915.03 1007.84 20.46 o 4 3 0 2232.51 2318.89 30.31 o 5 3 0 1987.35 2003.99 45.67 o 6 3 0 28.36 29.80 11.13 o 7 3 0 793.87 778.13 39.69 o 8 3 0 83.17 117.24 19.97 o 0 4 0 3631.27 4204.64 125.76 o 1 4 0 2760.78 3206.03 90.34 o 2 4 0 1858.94 1965.95 60.64 o 3 4 0 3182.75 3277.75 46.94 o 4 4 0 4331.67 4666.30 137.51 o 5 4 0 2187.46 2146.27 118.90 o 6 4 0 155.58 136.63 23.18 o 7 4 0 718.95 732.46 39.24 o 8 4 0 0.37 0.00 13.29 o 1 5 0 4361.86 4715.58 107.40 o 2 5 0 5812.86 6227.86 177.33 o 3 5 0 1238.55 1277.56 33.35 o 4 5 0 3995.84 3989.90 91.91 o 5 5 0 690.62 664.70 32.37 o 6 5 0 297.64 250.89 22.90 o 7 5 0 171.99 180.92 22.44 o 8 5 0 1.05 0.00 13.65 o 0 6 0 1185.80 1249.11 52.74 o 1 6 0 1772.89 1682.29 24.04 o 2 6 0 94.87 141.06 8.36 o 3 6 0 3135.15 3149.18 82.64 o 4 6 0 998.12 915.84 50.04 o 5 6 0 913.27 871.22 38.52 o 6 6 0 219.32 207.43 21.71 o 7 6 0 2.90 11.38 13.36 o 8 6 0 75.67 78.93 19.97 o 1 7 0 49.21 62.45 7.15 o 2 7 0 4.94 7.37 5.29 o 3 7 0 407.39 426.20 19.13 o 4 7 0 835.52 812.58 27.50 o 5 7 0 581.72 558.87 25.27 o 6 7 0 6.05 22.06 13.04 o 7 7 0 37.42 49.90 16.15 o 0 8 0 218.64 276.19 17.15 o 1 8 0 905.52 938.07 25.60 o 2 8 0 1187.62 1092.08 29.59 o 3 8 0 2326.56 2046.87 132.50 o 4 8 0 45.97 37.96 9.58 o 5 8 0 697.20 654.93 48.34 o 6 8 0 93.25 84.44 17.21 o 7 8 0 2.97 3.61 14.48 o 1 9 0 1932.45 1886.66 46.77 o 2 9 0 1.15 4.50 7.79 o 3 9 0 2675.82 2581.72 77.19 o 4 9 0 1405.72 1300.06 52.36 o 5 9 0 70.39 77.23 15.97 o 6 9 0 456.51 447.91 34.00 o 7 9 0 3.35 12.11 16.98 o 0 10 0 69.56 80.10 12.81 o 1 10 0 5.87 11.53 8.65 o 2 10 0 599.76 580.97 24.81 o 3 10 0 252.34 248.47 18.75 o 4 10 0 13.46 16.61 9.86 o 5 10 0 343.61 342.64 29.09 o 6 10 0 21.10 25.94 15.97 o 1 11 0 100.98 122.01 13.62 o 2 11 0 63.45 46.03 11.90 o 3 11 0 306.99 282.37 20.87 o 4 11 0 2.32 1.50 12.21 o 5 11 0 35.35 50.04 16.67 o 6 11 0 154.20 144.26 24.17 o 0 12 0 267.99 311.78 38.25 o 1 12 0 1306.97 1369.75 49.50 o 2 12 0 366.87 333.97 22.02 o 3 12 0 33.02 26.83 11.59 o 4 12 0 74.66 52.78 15.84 o 5 12 0 3.99 5.98 15.01 o 1 13 0 97.61 92.80 21.71 o 2 13 0 126.37 98.47 17.01 o 3 13 0 42.66 13.19 19.12 o 4 13 0 16.55 27.53 16.15 o 0 14 0 3070.13 3644.02 127.49 o 1 14 0 236.87 298.68 31.14 o 2 14 0 273.84 286.34 30.73 o 3 14 0 54.39 62.98 18.93 o 1 15 0 5.08 11.96 20.44 o -7 0 1 169.09 191.24 28.98 o -5 0 1 4.15 0.00 8.11 o -3 0 1 71.95 66.07 10.43 o -1 0 1 259.77 300.19 10.43 o 1 0 1 12827.57 13910.80 95.04 o 3 0 1 891.25 915.64 34.77 o 5 0 1 12.13 18.54 11.59 o 7 0 1 342.21 295.56 32.45 o -8 1 1 35.16 41.94 15.01 o -7 1 1 115.29 96.76 15.31 o -6 1 1 75.88 90.31 13.50 o -5 1 1 229.12 202.49 22.60 o -4 1 1 7.38 7.42 6.11 o -3 1 1 303.49 272.68 13.04 o -2 1 1 4628.63 4806.51 100.26 o -1 1 1 6981.75 7421.84 85.94 o 0 1 1 26483.63 28878.65 177.33 o 1 1 1 22.42 23.27 7.12 o 2 1 1 503.60 434.26 15.65 o 3 1 1 60.52 48.94 7.24 o 4 1 1 16.73 13.33 6.56 o 5 1 1 291.19 327.36 19.97 o 6 1 1 8.82 14.51 9.40 o 7 1 1 64.54 71.38 13.91 o 8 1 1 79.65 114.74 24.34 o -8 2 1 90.65 117.97 19.14 o -7 2 1 692.86 750.32 37.23 o -6 2 1 50.03 52.38 8.36 o -5 2 1 1323.46 1352.31 26.37 o -4 2 1 581.11 568.81 15.22 o -3 2 1 237.07 203.99 7.96 o -2 2 1 4186.44 4498.21 84.73 o -1 2 1 5274.42 6010.97 190.64 o 0 2 1 9291.84 9648.16 111.25 o 1 2 1 785.24 824.57 29.92 o 2 2 1 998.55 918.91 30.00 o 3 2 1 225.02 262.21 13.36 o 4 2 1 1120.40 1006.42 29.70 o 5 2 1 2153.65 2165.12 49.17 o 6 2 1 35.65 54.23 11.69 o 7 2 1 586.04 623.56 51.00 o 8 2 1 182.98 230.45 35.93 o -8 3 1 53.58 58.52 16.43 o -7 3 1 556.98 679.00 72.44 o -6 3 1 435.99 353.81 24.91 o -5 3 1 430.97 441.98 15.71 o -4 3 1 3573.88 3595.24 50.36 o -3 3 1 668.73 689.61 15.30 o -2 3 1 2574.95 2954.75 76.76 o -1 3 1 339.10 372.11 17.90 o 0 3 1 320.86 379.74 8.33 o 1 3 1 4051.51 4453.06 150.90 o 2 3 1 4315.42 4559.04 84.32 o 3 3 1 256.64 241.40 7.99 o 4 3 1 148.44 129.36 8.32 o 5 3 1 3363.55 3113.91 40.14 o 6 3 1 162.10 170.33 14.46 o 7 3 1 60.63 47.15 15.00 o 8 3 1 114.77 134.64 21.26 o -8 4 1 94.05 118.15 20.60 o -7 4 1 818.75 779.93 40.06 o -6 4 1 46.95 41.58 12.81 o -5 4 1 477.54 428.61 26.23 o -4 4 1 3307.25 3258.95 102.72 o -3 4 1 547.19 548.33 16.68 o -2 4 1 4390.71 4768.36 149.51 o -1 4 1 1520.15 1635.86 30.11 o 0 4 1 5027.23 5292.98 98.81 o 1 4 1 6187.22 6528.67 190.88 o 2 4 1 5241.41 5519.91 176.33 o 3 4 1 166.51 167.45 6.84 o 4 4 1 899.22 863.11 19.57 o 5 4 1 3104.21 2808.98 66.26 o 6 4 1 344.66 362.98 26.63 o 7 4 1 665.18 644.31 43.46 o 8 4 1 85.97 95.75 30.71 o -8 5 1 4.54 15.88 15.15 o -7 5 1 366.58 312.50 28.05 o -6 5 1 4.96 0.00 9.73 o -5 5 1 1517.37 1389.19 46.30 o -4 5 1 4159.11 4162.19 98.18 o -3 5 1 439.47 398.10 10.36 o -2 5 1 703.46 690.61 23.92 o -1 5 1 1109.50 1199.84 22.42 o 0 5 1 2530.68 2603.43 44.94 o 1 5 1 521.90 474.50 16.56 o 2 5 1 9416.24 9971.53 335.92 o 3 5 1 3425.83 3962.46 162.87 o 4 5 1 1006.54 997.05 32.79 o 5 5 1 4.73 0.00 9.02 o 6 5 1 252.73 254.78 34.77 o 7 5 1 163.92 158.93 20.79 o 8 5 1 6.64 11.09 14.75 o -8 6 1 8.39 11.89 15.97 o -7 6 1 2.87 8.11 12.81 o -6 6 1 350.68 297.61 25.37 o -5 6 1 52.37 45.75 13.04 o -4 6 1 2268.22 2066.60 125.39 o -3 6 1 41.22 61.27 6.89 o -2 6 1 170.08 161.80 8.14 o -1 6 1 150.32 180.00 8.46 o 0 6 1 1117.28 1145.77 28.77 o 1 6 1 952.49 1127.58 20.47 o 2 6 1 3240.76 3269.07 109.58 o 3 6 1 104.13 122.94 11.21 o 4 6 1 1428.75 1271.29 35.20 o 5 6 1 137.38 144.34 17.61 o 6 6 1 2.29 3.35 11.39 o 7 6 1 10.46 13.64 13.65 o 8 6 1 1.96 32.14 16.79 o -7 7 1 0.73 3.03 12.68 o -6 7 1 0.10 7.53 12.29 o -5 7 1 92.09 105.54 12.89 o -4 7 1 78.15 78.11 10.16 o -3 7 1 4653.33 4284.15 99.64 o -2 7 1 449.42 461.55 16.39 o -1 7 1 10354.76 11059.98 206.61 o 0 7 1 843.17 816.27 18.64 o 1 7 1 2502.29 2260.24 48.68 o 2 7 1 1421.99 1352.50 25.60 o 3 7 1 4203.13 4015.82 56.65 o 4 7 1 36.98 36.30 8.24 o 5 7 1 875.96 810.02 29.92 o 6 7 1 6.71 1.74 11.47 o 7 7 1 95.97 121.62 21.26 o -7 8 1 7.23 22.43 16.15 o -6 8 1 1112.46 1024.68 59.11 o -5 8 1 7.51 14.42 11.04 o -4 8 1 647.06 622.22 30.28 o -3 8 1 3994.94 3621.67 228.85 o -2 8 1 78.48 82.04 9.99 o -1 8 1 1008.34 1000.05 21.66 o 0 8 1 42.92 47.90 6.60 o 1 8 1 7775.85 8040.21 214.47 o 2 8 1 1949.44 1845.30 51.36 o 3 8 1 1208.54 1115.77 56.64 o 4 8 1 882.97 774.73 28.26 o 5 8 1 22.49 18.78 9.58 o 6 8 1 19.69 34.28 13.50 o 7 8 1 92.58 92.86 20.07 o -7 9 1 198.59 231.75 27.83 o -6 9 1 4.19 4.20 11.86 o -5 9 1 1573.58 1507.45 55.32 o -4 9 1 378.25 372.28 20.76 o -3 9 1 866.52 774.63 28.18 o -2 9 1 171.97 156.24 13.70 o -1 9 1 823.01 835.44 24.93 o 0 9 1 27.51 41.88 6.92 o 1 9 1 532.39 492.57 21.41 o 2 9 1 365.70 347.53 19.09 o 3 9 1 3526.36 3559.66 175.72 o 4 9 1 113.50 95.18 13.08 o 5 9 1 545.45 558.02 34.82 o 6 9 1 108.65 99.84 18.43 o 7 9 1 44.62 90.41 21.61 o -6 10 1 343.14 341.35 31.14 o -5 10 1 12.33 15.39 13.04 o -4 10 1 234.62 197.05 22.44 o -3 10 1 451.37 417.14 22.20 o -2 10 1 357.23 320.95 19.00 o -1 10 1 106.36 145.00 13.25 o 0 10 1 348.24 326.61 15.09 o 1 10 1 3288.26 3120.57 78.58 o 2 10 1 768.27 761.14 32.86 o 3 10 1 838.20 749.87 29.59 o 4 10 1 200.53 167.02 16.82 o 5 10 1 158.56 180.16 23.35 o 6 10 1 671.39 661.76 42.20 o -6 11 1 0.37 11.00 15.15 o -5 11 1 49.70 56.31 16.67 o -4 11 1 0.72 7.75 13.04 o -3 11 1 734.01 701.13 43.46 o -2 11 1 455.79 438.48 23.29 o -1 11 1 1823.88 1765.14 119.13 o 0 11 1 456.88 451.39 21.99 o 1 11 1 67.12 69.33 12.22 o 2 11 1 16.94 15.00 9.86 o 3 11 1 1262.34 1179.61 57.17 o 4 11 1 32.03 36.63 11.71 o 5 11 1 216.81 222.50 27.01 o 6 11 1 0.31 21.01 16.33 o -5 12 1 32.95 37.23 16.98 o -4 12 1 56.91 60.16 17.81 o -3 12 1 174.67 180.95 22.44 o -2 12 1 2.42 6.49 10.68 o -1 12 1 392.32 415.37 23.52 o 0 12 1 120.81 111.83 20.07 o 1 12 1 9.06 3.86 11.34 o 2 12 1 0.79 3.09 10.57 o 3 12 1 501.22 491.96 27.06 o 4 12 1 217.11 231.44 27.82 o 5 12 1 77.90 52.50 21.44 o -4 13 1 52.06 55.63 18.10 o -3 13 1 312.94 302.58 28.54 o -2 13 1 1858.02 1802.02 66.18 o -1 13 1 2992.71 3145.27 100.84 o 0 13 1 2295.92 2342.56 70.70 o 1 13 1 1242.07 1244.81 52.45 o 2 13 1 182.63 149.29 20.71 o 3 13 1 12.47 14.26 11.93 o 4 13 1 118.56 136.65 22.44 o -3 14 1 4.13 5.35 15.97 o -2 14 1 3.65 10.43 25.50 o -1 14 1 96.21 96.45 24.55 o 0 14 1 181.16 210.45 28.19 o 1 14 1 108.68 163.83 25.41 o 2 14 1 119.49 138.92 23.77 o 3 14 1 12.34 18.60 16.43 o -1 15 1 109.60 134.59 25.73 o 0 15 1 607.85 720.81 44.66 o 1 15 1 45.00 32.21 21.61 o -6 0 2 301.32 263.10 27.82 o -4 0 2 5969.28 6030.49 96.20 o -2 0 2 53457.29 53071.29 232.97 o 0 0 2 30790.57 29542.78 190.08 o 2 0 2 17055.44 18906.27 139.08 o 4 0 2 113.08 132.13 17.39 o 6 0 2 0.96 0.00 8.11 o 8 0 2 4.85 28.98 16.23 o -8 1 2 0.13 0.00 12.21 o -7 1 2 105.22 115.63 12.89 o -6 1 2 92.52 80.50 12.68 o -5 1 2 2.80 4.64 6.56 o -4 1 2 7.31 3.19 6.40 o -3 1 2 514.05 503.17 16.67 o -2 1 2 4126.34 4328.94 85.63 o -1 1 2 248.44 254.40 6.89 o 0 1 2 31.97 55.49 3.62 o 1 1 2 987.98 1111.05 27.43 o 2 1 2 256.48 269.22 11.86 o 3 1 2 2289.43 2430.52 90.98 o 4 1 2 927.33 956.23 44.62 o 5 1 2 1224.28 1302.09 60.85 o 6 1 2 20.09 38.95 11.39 o 7 1 2 732.58 702.09 34.42 o 8 1 2 22.62 48.68 18.54 o -8 2 2 38.15 35.00 15.85 o -7 2 2 329.21 301.26 25.50 o -6 2 2 624.93 687.86 36.81 o -5 2 2 115.94 107.03 10.04 o -4 2 2 717.63 678.15 18.90 o -3 2 2 413.54 415.75 11.05 o -2 2 2 21257.75 22160.02 582.68 o -1 2 2 7023.27 8009.67 232.54 o 0 2 2 24566.47 26841.75 412.91 o 1 2 2 12841.43 14281.20 326.62 o 2 2 2 2344.68 2177.66 27.50 o 3 2 2 1260.60 1143.15 28.05 o 4 2 2 2326.94 2294.16 87.51 o 5 2 2 1481.99 1547.78 47.52 o 6 2 2 328.83 330.59 31.87 o 7 2 2 138.48 169.55 19.47 o 8 2 2 73.00 82.10 16.33 o -8 3 2 14.20 20.70 13.91 o -7 3 2 1292.08 1354.24 50.36 o -6 3 2 223.13 226.52 20.49 o -5 3 2 246.68 234.09 16.90 o -4 3 2 3302.19 3291.33 54.94 o -3 3 2 12.93 15.27 3.68 o -2 3 2 4258.61 4769.01 140.53 o -1 3 2 150.13 152.43 5.85 o 0 3 2 9045.30 9930.75 174.12 o 1 3 2 1491.68 1625.35 56.88 o 2 3 2 1121.38 1167.24 29.78 o 3 3 2 738.75 652.89 13.99 o 4 3 2 365.75 345.81 20.86 o 5 3 2 5741.35 5904.23 223.69 o 6 3 2 226.48 209.04 19.47 o 7 3 2 405.11 399.58 40.57 o 8 3 2 100.91 113.57 22.60 o -8 4 2 1.40 0.00 12.21 o -7 4 2 653.27 668.99 44.04 o -6 4 2 696.97 699.03 34.77 o -5 4 2 322.57 350.59 21.44 o -4 4 2 6910.20 7010.71 141.44 o -3 4 2 247.71 296.83 9.98 o -2 4 2 171.19 170.11 5.58 o -1 4 2 5657.71 6110.85 134.28 o 0 4 2 4539.62 5321.95 89.27 o 1 4 2 478.09 503.56 24.42 o 2 4 2 17942.36 19713.06 608.45 o 3 4 2 1044.85 1039.82 17.75 o 4 4 2 1072.58 1005.99 22.96 o 5 4 2 2812.25 2810.64 66.39 o 6 4 2 59.01 38.47 12.81 o 7 4 2 3.08 12.11 15.07 o 8 4 2 1.58 0.00 13.65 o -8 5 2 8.16 4.64 14.19 o -7 5 2 574.34 557.32 35.21 o -6 5 2 258.73 272.82 38.83 o -5 5 2 76.61 82.82 14.68 o -4 5 2 4232.06 4314.86 127.14 o -3 5 2 8027.72 8767.73 266.21 o -2 5 2 1575.35 1622.11 39.15 o -1 5 2 6.19 5.60 2.99 o 0 5 2 502.83 526.98 12.60 o 1 5 2 1025.43 990.09 31.12 o 2 5 2 15140.40 15942.22 619.65 o 3 5 2 407.01 475.96 25.43 o 4 5 2 1127.42 1102.87 28.44 o 5 5 2 49.99 48.30 12.21 o 6 5 2 1.44 1.93 9.73 o 7 5 2 65.79 70.70 16.67 o 8 5 2 12.32 21.37 15.59 o -8 6 2 2.94 13.48 15.51 o -7 6 2 5.45 10.97 12.21 o -6 6 2 2.33 8.11 9.83 o -5 6 2 1230.66 1154.92 43.44 o -4 6 2 1184.72 1082.20 41.60 o -3 6 2 2360.27 2343.72 60.68 o -2 6 2 2180.54 2234.91 75.53 o -1 6 2 5638.97 5743.87 122.63 o 0 6 2 221.38 256.95 15.46 o 1 6 2 5336.27 5238.46 109.41 o 2 6 2 6531.50 7113.52 225.34 o 3 6 2 2616.77 2639.25 91.51 o 4 6 2 1.36 4.26 5.29 o 5 6 2 54.73 54.09 10.43 o 6 6 2 7.65 6.06 10.56 o 7 6 2 24.89 21.33 15.01 o 8 6 2 50.34 50.38 18.93 o -7 7 2 2.48 9.69 13.36 o -6 7 2 211.65 207.55 22.44 o -5 7 2 559.77 538.73 31.11 o -4 7 2 392.92 331.50 17.88 o -3 7 2 1202.01 1097.59 28.94 o -2 7 2 283.68 316.06 15.56 o -1 7 2 406.34 433.85 13.64 o 0 7 2 35.53 42.79 6.12 o 1 7 2 4072.12 4166.15 78.29 o 2 7 2 1412.28 1224.00 44.33 o 3 7 2 582.37 579.66 20.11 o 4 7 2 609.57 595.55 34.19 o 5 7 2 166.70 171.06 15.36 o 6 7 2 31.77 39.41 13.93 o 7 7 2 14.97 25.50 14.75 o -7 8 2 121.32 129.83 22.08 o -6 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