#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208729.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_2208729_Fobs loop_ _publ_author_name 'Ni, Chun-Lin' 'Liu, Ming-Guo' _publ_section_title ; 1-(2-Chlorobenzyl)-2-methylpyridinium bis(maleonitriledithiolato)nickelate(III) ; _journal_coeditor_code SJ2027 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m936 _journal_page_last m938 _journal_volume 62 _journal_year 2006 _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 103.700 _cell_angle_gamma 90.000 _cell_length_a 6.9950 _cell_length_b 26.6580 _cell_length_c 13.0130 _exptl_crystal_F_000 1132.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sj2027Isup2.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 361.83 _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 28017.61 31522.81 342.98 o 4 0 0 100.71 143.33 37.68 o 6 0 0 51.02 100.99 31.46 o 8 0 0 400.11 464.56 80.79 o 1 1 0 1131.89 1268.14 29.36 o 2 1 0 10261.04 11546.74 183.92 o 3 1 0 473.61 465.04 30.80 o 4 1 0 775.11 669.65 64.09 o 5 1 0 621.16 556.77 62.15 o 6 1 0 16.01 25.08 17.43 o 7 1 0 403.87 455.24 70.69 o 8 1 0 47.27 114.20 41.95 o 1 2 0 1305.18 1172.79 32.44 o 2 2 0 20809.89 23031.20 249.76 o 3 2 0 25.58 33.34 11.65 o 4 2 0 2723.97 2542.26 117.31 o 5 2 0 646.45 645.56 49.68 o 6 2 0 3.65 27.71 16.38 o 7 2 0 198.16 286.97 41.89 o 8 2 0 276.50 301.81 71.47 o 1 3 0 216.23 230.06 12.92 o 2 3 0 1932.44 1978.95 90.89 o 3 3 0 3862.57 3587.90 136.73 o 4 3 0 1292.02 1200.24 78.46 o 5 3 0 53.52 94.72 24.47 o 6 3 0 213.34 241.29 36.12 o 7 3 0 421.74 440.00 51.58 o 8 3 0 443.28 546.91 87.40 o 0 4 0 1615.79 1688.49 43.12 o 1 4 0 3680.53 3759.42 81.98 o 2 4 0 12864.55 12757.52 677.81 o 3 4 0 544.89 522.90 28.00 o 4 4 0 96.98 120.18 16.57 o 5 4 0 82.22 78.23 18.44 o 6 4 0 1197.40 1163.88 78.69 o 7 4 0 403.59 386.64 47.88 o 8 4 0 208.64 275.40 44.33 o 1 5 0 1434.00 1421.45 36.08 o 2 5 0 1351.77 1311.88 30.11 o 3 5 0 672.61 760.15 32.87 o 4 5 0 1055.67 1056.00 47.30 o 5 5 0 214.21 229.08 26.22 o 6 5 0 365.47 347.34 43.37 o 7 5 0 63.55 110.80 35.54 o 0 6 0 1233.56 1327.62 36.40 o 1 6 0 8971.67 9440.95 215.48 o 2 6 0 1377.81 1152.86 26.79 o 3 6 0 3518.61 3717.59 98.87 o 4 6 0 16.21 56.09 17.87 o 5 6 0 12.49 11.98 18.91 o 6 6 0 720.31 628.51 58.91 o 7 6 0 0.76 5.87 25.25 o 1 7 0 12516.16 13192.19 293.69 o 2 7 0 366.04 470.13 36.84 o 3 7 0 13.46 13.59 14.57 o 4 7 0 290.17 308.62 30.88 o 5 7 0 267.56 312.81 39.55 o 6 7 0 565.23 518.68 53.36 o 7 7 0 70.26 108.47 29.93 o 0 8 0 1363.70 1629.05 98.66 o 1 8 0 2516.60 2616.47 57.92 o 2 8 0 144.87 155.38 16.80 o 3 8 0 980.77 1044.66 68.90 o 4 8 0 446.35 395.81 56.32 o 5 8 0 140.94 68.24 22.17 o 6 8 0 37.73 46.18 23.50 o 7 8 0 238.55 226.48 38.44 o 1 9 0 20.45 37.11 4.10 o 2 9 0 9235.08 9547.20 300.49 o 3 9 0 70.59 125.03 9.65 o 4 9 0 110.04 125.46 36.51 o 5 9 0 2.07 15.70 30.69 o 6 9 0 590.64 628.58 60.03 o 7 9 0 11.36 19.71 23.48 o 0 10 0 5016.60 5886.61 165.08 o 1 10 0 3302.03 3404.61 39.14 o 2 10 0 588.85 582.56 33.64 o 3 10 0 543.46 560.50 36.23 o 4 10 0 1249.83 1266.01 74.15 o 5 10 0 0.37 34.25 21.36 o 6 10 0 2.09 12.66 20.00 o 7 10 0 257.62 294.79 43.69 o 1 11 0 2987.21 3244.61 48.89 o 2 11 0 375.69 375.25 27.77 o 3 11 0 5481.48 5244.58 113.49 o 4 11 0 3262.03 2997.23 115.36 o 5 11 0 36.04 51.89 22.11 o 6 11 0 560.59 504.39 55.33 o 7 11 0 9.81 59.79 25.63 o 0 12 0 2981.19 3152.31 211.89 o 1 12 0 1631.20 1682.24 41.92 o 2 12 0 462.54 432.49 30.69 o 3 12 0 4914.81 4649.70 133.34 o 4 12 0 777.24 779.63 60.96 o 5 12 0 2.78 12.16 18.30 o 6 12 0 264.70 278.40 41.19 o 7 12 0 13.14 33.69 27.99 o 1 13 0 0.16 9.94 6.56 o 2 13 0 2.85 12.16 13.39 o 3 13 0 454.87 467.64 78.66 o 4 13 0 8757.25 7403.51 554.29 o 5 13 0 792.24 707.19 61.62 o 6 13 0 1726.65 1516.06 145.85 o 7 13 0 64.40 115.57 31.46 o 0 14 0 658.85 528.09 42.26 o 1 14 0 1580.39 1377.62 43.52 o 2 14 0 712.19 591.13 46.88 o 3 14 0 3504.35 3261.59 95.79 o 4 14 0 361.85 368.41 35.27 o 5 14 0 12.32 18.54 20.33 o 6 14 0 6.10 33.12 25.71 o 7 14 0 17.96 96.42 28.81 o 1 15 0 582.80 545.47 19.26 o 2 15 0 2899.57 2880.40 85.31 o 3 15 0 1042.73 818.14 88.96 o 4 15 0 5630.74 5001.03 130.95 o 5 15 0 2672.57 2473.67 120.52 o 6 15 0 1419.73 1381.04 97.69 o 7 15 0 248.77 271.42 55.35 o 0 16 0 2369.93 2011.46 56.72 o 1 16 0 563.55 524.64 20.77 o 2 16 0 2206.61 1998.92 72.62 o 3 16 0 283.42 258.93 28.70 o 4 16 0 1554.42 1421.00 88.04 o 5 16 0 230.93 209.28 36.00 o 6 16 0 0.83 34.68 21.45 o 1 17 0 0.86 41.35 11.77 o 2 17 0 1160.47 1058.70 57.37 o 3 17 0 167.51 151.74 21.68 o 4 17 0 2035.21 1871.14 82.45 o 5 17 0 1256.17 1232.06 86.41 o 6 17 0 666.01 676.92 66.61 o 0 18 0 3797.54 3438.91 184.81 o 1 18 0 472.24 432.01 39.72 o 2 18 0 3216.28 2872.90 91.80 o 3 18 0 2441.97 2547.06 134.92 o 4 18 0 669.48 672.76 48.94 o 5 18 0 0.28 19.94 20.63 o 6 18 0 7.24 58.02 24.66 o 1 19 0 95.14 92.58 13.49 o 2 19 0 3191.18 3066.80 141.21 o 3 19 0 57.00 81.50 18.17 o 4 19 0 327.49 371.74 36.93 o 5 19 0 127.29 130.34 26.79 o 6 19 0 126.20 150.49 31.47 o 0 20 0 1063.85 948.15 95.55 o 1 20 0 149.71 148.54 16.56 o 2 20 0 1172.89 1221.77 62.00 o 3 20 0 588.56 561.23 45.61 o 4 20 0 93.17 100.87 19.96 o 5 20 0 152.43 135.85 28.70 o 6 20 0 34.37 61.32 25.05 o 1 21 0 6.93 0.00 8.31 o 2 21 0 668.45 661.05 47.60 o 3 21 0 4.88 29.86 14.50 o 4 21 0 86.63 104.59 21.72 o 5 21 0 1.94 15.20 16.96 o 6 21 0 2.35 38.54 25.13 o 0 22 0 65.15 48.94 28.74 o 1 22 0 35.67 26.93 10.17 o 2 22 0 71.03 101.79 23.81 o 3 22 0 3.83 11.02 12.71 o 4 22 0 64.71 93.78 21.11 o 5 22 0 0.18 36.99 17.16 o 1 23 0 19.09 66.02 21.57 o 2 23 0 255.11 239.97 23.37 o 3 23 0 40.99 47.67 28.08 o 4 23 0 133.44 161.68 24.34 o 5 23 0 1.42 5.49 26.81 o 0 24 0 2455.70 2510.40 172.85 o 1 24 0 374.76 397.79 49.53 o 2 24 0 353.93 283.58 25.79 o 3 24 0 14.14 8.99 14.85 o 4 24 0 12.46 29.11 29.03 o 5 24 0 17.11 52.03 21.35 o 1 25 0 118.51 113.56 30.47 o 2 25 0 193.71 220.76 26.85 o 3 25 0 139.31 142.40 20.28 o 4 25 0 2.71 25.60 14.63 o 0 26 0 1032.28 1008.75 113.81 o 1 26 0 812.86 833.38 72.92 o 2 26 0 469.00 445.61 55.75 o 3 26 0 4.42 32.47 14.52 o 4 26 0 115.50 142.79 21.31 o 1 27 0 300.49 333.64 47.65 o 2 27 0 299.56 360.60 49.57 o 3 27 0 20.48 55.97 13.93 o 4 27 0 111.84 155.18 22.84 o 0 28 0 1019.63 1088.37 123.52 o 1 28 0 1383.01 1545.99 104.63 o 2 28 0 272.45 289.37 45.51 o 3 28 0 115.88 140.05 33.91 o 1 29 0 48.78 132.23 31.72 o 2 29 0 438.00 474.80 72.44 o 3 29 0 0.17 19.84 25.29 o 0 30 0 76.54 60.98 41.95 o 1 30 0 1691.43 1665.14 113.85 o 2 30 0 170.42 226.00 41.96 o 1 31 0 121.53 221.25 47.78 o -7 0 1 214.60 291.32 58.26 o -5 0 1 202.36 270.73 42.34 o -3 0 1 9915.77 10153.88 212.86 o -1 0 1 2.66 61.37 8.55 o 1 0 1 19053.44 20111.21 224.51 o 3 0 1 13717.13 13321.11 255.97 o 5 0 1 2171.60 2262.98 132.84 o -8 1 1 0.25 47.39 35.35 o -7 1 1 3.28 0.00 29.52 o -6 1 1 6.92 6.36 42.92 o -5 1 1 97.10 127.07 21.72 o -4 1 1 4376.03 4480.09 114.29 o -3 1 1 22.68 40.37 9.72 o -2 1 1 130921.96 141027.11 2281.43 o -1 1 1 2635.25 2822.91 72.83 o 0 1 1 22907.28 26630.52 1205.10 o 1 1 1 2986.47 3328.98 127.40 o 2 1 1 6192.10 6002.92 99.26 o 3 1 1 141.77 175.42 20.83 o 4 1 1 94.82 141.83 21.70 o 5 1 1 249.54 277.26 44.86 o 6 1 1 307.91 319.77 38.00 o 7 1 1 16.64 96.33 40.78 o -8 2 1 23.75 50.88 49.72 o -7 2 1 249.83 322.07 44.35 o -6 2 1 442.97 438.09 46.70 o -5 2 1 906.88 812.88 52.93 o -4 2 1 1350.18 1317.33 61.46 o -3 2 1 2593.77 2376.67 69.95 o -2 2 1 41990.36 44615.40 301.74 o -1 2 1 6436.28 6408.40 166.62 o 0 2 1 28.51 25.89 2.29 o 1 2 1 14577.15 14953.67 489.17 o 2 2 1 3334.92 3258.98 147.21 o 3 2 1 181.39 172.32 20.61 o 4 2 1 0.40 24.70 14.27 o 5 2 1 1273.30 1250.83 69.85 o 6 2 1 610.13 603.36 53.63 o 7 2 1 56.86 102.32 60.79 o -8 3 1 81.58 92.06 49.33 o -7 3 1 1.22 17.25 23.69 o -6 3 1 233.73 271.41 31.05 o -5 3 1 242.37 261.22 27.24 o -4 3 1 3583.93 3491.33 113.62 o -3 3 1 20.33 53.85 9.74 o -2 3 1 6740.34 6449.77 78.48 o -1 3 1 14064.25 15320.27 523.92 o 0 3 1 16969.41 18409.49 444.83 o 1 3 1 10.87 58.19 6.25 o 2 3 1 2.96 40.45 8.54 o 3 3 1 571.09 643.48 43.70 o 4 3 1 868.31 784.22 48.94 o 5 3 1 3503.21 3419.33 178.87 o 6 3 1 512.61 449.29 48.93 o 7 3 1 17.08 62.72 27.41 o -8 4 1 104.83 115.84 30.00 o -7 4 1 83.23 59.70 26.69 o -6 4 1 233.62 261.36 74.00 o -5 4 1 1109.45 988.97 64.13 o -4 4 1 1302.34 1162.34 46.77 o -3 4 1 148.68 157.33 14.36 o -2 4 1 46.65 88.40 7.60 o -1 4 1 2689.67 2504.25 55.47 o 0 4 1 574.72 604.99 13.54 o 1 4 1 101.27 136.85 11.53 o 2 4 1 1465.31 1484.68 91.49 o 3 4 1 1808.73 1845.30 53.89 o 4 4 1 298.11 344.17 27.57 o 5 4 1 438.38 396.96 58.96 o 6 4 1 1170.94 962.91 72.23 o 7 4 1 19.61 76.33 36.32 o -8 5 1 202.96 284.12 45.63 o -7 5 1 0.78 0.00 55.16 o -6 5 1 47.55 29.77 23.50 o -5 5 1 0.39 12.27 16.37 o -4 5 1 2891.89 2766.07 98.90 o -3 5 1 507.70 630.35 28.80 o -2 5 1 79.81 113.23 10.32 o -1 5 1 689.52 704.92 24.50 o 0 5 1 25.32 56.44 4.32 o 1 5 1 4064.70 3995.43 163.71 o 2 5 1 96.85 116.28 11.34 o 3 5 1 359.83 404.31 25.17 o 4 5 1 951.44 1059.57 47.04 o 5 5 1 1330.99 1168.14 55.76 o 6 5 1 981.85 881.88 69.38 o 7 5 1 1.31 42.14 26.85 o -8 6 1 67.59 92.69 31.57 o -7 6 1 26.16 40.67 23.59 o -6 6 1 51.25 33.83 22.74 o -5 6 1 39.44 42.00 18.38 o -4 6 1 196.23 172.00 29.46 o -3 6 1 580.46 527.08 25.45 o -2 6 1 1946.00 1922.94 38.41 o -1 6 1 4293.32 4554.95 74.83 o 0 6 1 3636.75 3703.43 104.20 o 1 6 1 10687.24 10399.03 316.70 o 2 6 1 59.66 86.10 8.60 o 3 6 1 828.87 921.43 37.00 o 4 6 1 2964.22 2687.25 99.22 o 5 6 1 110.50 151.90 28.70 o 6 6 1 460.75 463.51 50.80 o 7 6 1 10.34 59.95 34.18 o -7 7 1 0.17 0.00 30.69 o -6 7 1 57.44 75.72 25.54 o -5 7 1 591.92 563.94 49.97 o -4 7 1 206.39 219.26 18.55 o -3 7 1 1126.58 1112.49 42.06 o -2 7 1 70.35 50.77 4.51 o -1 7 1 1882.79 1951.70 96.45 o 0 7 1 4525.01 4724.25 136.63 o 1 7 1 10366.12 11052.86 331.65 o 2 7 1 297.74 360.29 32.52 o 3 7 1 42.31 89.47 20.57 o 4 7 1 210.30 243.58 29.85 o 5 7 1 326.23 311.39 40.03 o 6 7 1 274.39 300.62 42.66 o 7 7 1 8.85 61.66 26.05 o -7 8 1 3.26 35.09 36.32 o -6 8 1 17.54 21.17 22.59 o -5 8 1 68.21 39.29 18.10 o -4 8 1 650.49 638.85 49.25 o -3 8 1 937.08 965.58 34.91 o -2 8 1 583.30 577.16 29.94 o -1 8 1 453.62 574.21 24.78 o 0 8 1 7428.43 7533.07 179.01 o 1 8 1 2879.36 3159.40 90.69 o 2 8 1 15.24 35.56 10.41 o 3 8 1 99.83 227.50 17.92 o 4 8 1 2172.63 1981.54 91.53 o 5 8 1 11.52 2.25 18.25 o 6 8 1 35.42 20.67 19.17 o 7 8 1 5.57 72.68 30.74 o -7 9 1 11.85 37.33 25.01 o -6 9 1 79.04 135.84 31.07 o -5 9 1 396.39 413.52 44.77 o -4 9 1 282.30 304.93 34.70 o -3 9 1 555.20 549.89 20.84 o -2 9 1 251.87 219.21 22.46 o -1 9 1 478.10 510.32 18.09 o 0 9 1 1426.42 1406.08 37.99 o 1 9 1 5236.80 5941.44 129.53 o 2 9 1 6711.11 6455.42 111.11 o 3 9 1 381.12 430.65 90.52 o 4 9 1 40.75 49.00 26.41 o 5 9 1 1574.43 1289.84 81.39 o 6 9 1 25.53 41.59 26.22 o 7 9 1 28.31 76.49 27.79 o -7 10 1 9.68 0.00 35.93 o -6 10 1 235.91 326.15 67.39 o -5 10 1 51.85 61.06 20.79 o -4 10 1 1626.82 1484.66 77.64 o -3 10 1 19.48 36.33 4.64 o -2 10 1 698.26 660.35 34.68 o -1 10 1 1608.25 1658.39 61.82 o 0 10 1 569.44 684.96 32.07 o 1 10 1 10285.72 10603.06 180.68 o 2 10 1 1888.06 1689.17 57.91 o 3 10 1 19.51 50.46 13.09 o 4 10 1 3404.97 3322.37 122.22 o 5 10 1 115.83 123.69 27.51 o 6 10 1 287.46 286.28 41.28 o 7 10 1 2.91 53.71 36.90 o -7 11 1 38.39 26.70 65.26 o -6 11 1 0.54 32.60 29.13 o -5 11 1 642.75 618.58 55.59 o -4 11 1 308.38 290.93 49.52 o -3 11 1 1351.04 1259.99 54.00 o -2 11 1 2323.58 2375.42 99.93 o -1 11 1 485.15 461.87 24.60 o 0 11 1 2657.39 2614.00 79.95 o 1 11 1 1972.40 1917.74 33.88 o 2 11 1 6725.36 6544.53 118.50 o 3 11 1 125.21 107.63 18.12 o 4 11 1 712.64 619.07 53.42 o 5 11 1 160.63 160.35 67.39 o 6 11 1 77.36 106.12 27.65 o 7 11 1 159.03 220.97 38.96 o -7 12 1 61.30 37.61 26.77 o -6 12 1 2344.97 2341.94 119.16 o -5 12 1 485.45 422.98 46.22 o -4 12 1 897.62 862.65 49.89 o -3 12 1 0.07 9.38 11.26 o -2 12 1 1195.92 1195.69 49.53 o -1 12 1 84.94 104.85 9.91 o 0 12 1 8.35 12.86 5.44 o 1 12 1 1436.35 1437.32 29.64 o 2 12 1 11469.95 11085.70 159.86 o 3 12 1 915.06 736.87 44.50 o 4 12 1 4221.53 3615.52 167.02 o 5 12 1 125.44 119.81 26.85 o 6 12 1 447.39 490.60 54.21 o 7 12 1 28.07 74.70 30.27 o -7 13 1 77.95 136.85 60.98 o -6 13 1 26.62 72.44 28.42 o -5 13 1 1680.47 1620.11 92.56 o -4 13 1 208.13 216.18 26.78 o -3 13 1 1319.06 1226.82 63.32 o -2 13 1 693.75 646.18 37.59 o -1 13 1 2513.31 2434.68 83.35 o 0 13 1 866.60 840.35 33.74 o 1 13 1 3756.77 3579.72 65.06 o 2 13 1 1705.60 1749.71 64.26 o 3 13 1 237.20 250.95 37.91 o 4 13 1 767.69 699.41 58.23 o 5 13 1 4.80 32.81 19.96 o 6 13 1 27.01 102.05 28.13 o 7 13 1 95.49 167.71 36.30 o -7 14 1 450.89 529.14 61.49 o -6 14 1 3403.90 3073.16 140.52 o -5 14 1 633.81 645.57 80.02 o -4 14 1 615.62 564.86 42.57 o -3 14 1 197.88 208.19 24.65 o -2 14 1 26.04 44.53 13.39 o -1 14 1 64.40 52.09 7.62 o 0 14 1 135.13 180.97 17.02 o 1 14 1 1066.76 969.89 34.54 o 2 14 1 7638.68 7193.84 134.93 o 3 14 1 3746.79 3393.39 99.92 o 4 14 1 4750.79 4415.98 247.62 o 5 14 1 398.03 344.73 44.28 o 6 14 1 564.71 634.68 63.71 o 7 14 1 8.26 18.63 32.24 o -7 15 1 22.94 38.88 27.43 o -6 15 1 114.04 181.60 36.42 o -5 15 1 718.24 705.64 63.30 o -4 15 1 2458.28 2269.20 85.95 o -3 15 1 928.31 912.38 51.42 o -2 15 1 1293.46 1179.58 53.66 o -1 15 1 1652.13 1509.34 55.14 o 0 15 1 799.48 747.43 34.13 o 1 15 1 3497.34 3314.47 51.30 o 2 15 1 9139.53 8803.50 269.03 o 3 15 1 47.52 46.80 15.29 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