#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:35:28 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180791 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012230.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_2012230_Fobs loop_ _publ_author_name 'Ren, Xiao-Ming' 'Li, Hai-Fang' 'Wu, Pei-Heng' 'Meng, Qing-Jin' _publ_section_title ; 2-Methyl-1-(4-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate(III) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1022 _journal_page_last 1024 _journal_volume 57 _journal_year 2001 _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 104.510 _cell_angle_gamma 90.000 _cell_length_a 7.2343 _cell_length_b 26.6910 _cell_length_c 12.7450 _exptl_crystal_F_000 1156.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file ta1318Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TA1318 redone by editor with correct methyl H atoms' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.02 _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 2169.47 2142.58 38.22 o 2 0 0 97981.18 100985.19 3147.96 o 3 0 0 321.82 301.05 19.11 o 4 0 0 1373.12 1388.80 60.85 o 5 0 0 225.57 211.13 25.28 o 6 0 0 19.47 0.00 28.31 o 7 0 0 32.16 77.51 29.45 o 8 0 0 1.71 19.19 34.58 o 1 1 0 68.22 67.63 3.73 o 2 1 0 21675.72 21408.68 172.33 o 3 1 0 3905.48 3782.08 90.99 o 4 1 0 2471.99 2670.80 93.42 o 5 1 0 26.09 0.00 34.71 o 6 1 0 1.11 0.00 28.07 o 7 1 0 0.69 16.84 21.73 o 8 1 0 37.45 47.32 25.14 o 1 2 0 899.38 915.96 30.34 o 2 2 0 61581.01 64051.14 439.69 o 3 2 0 4184.00 4047.75 132.63 o 4 2 0 8711.00 8699.89 221.05 o 5 2 0 283.46 316.91 27.46 o 6 2 0 1173.65 1145.86 62.32 o 7 2 0 27.45 58.99 30.40 o 8 2 0 156.24 106.12 39.62 o 1 3 0 6228.69 6036.37 73.14 o 2 3 0 8914.39 8742.52 162.58 o 3 3 0 1384.13 1247.22 70.33 o 4 3 0 1158.19 1146.10 55.02 o 5 3 0 380.50 398.61 29.65 o 6 3 0 6.16 26.78 30.78 o 7 3 0 189.48 193.04 36.86 o 8 3 0 170.64 155.04 41.04 o 0 4 0 4403.60 4508.31 87.46 o 1 4 0 166.88 151.82 15.31 o 2 4 0 4541.04 4281.70 118.44 o 3 4 0 2918.11 2858.11 120.18 o 4 4 0 6807.17 6305.62 199.17 o 5 4 0 1029.99 880.64 56.13 o 6 4 0 2683.61 2623.93 123.54 o 7 4 0 144.40 102.41 35.44 o 8 4 0 378.48 295.14 42.95 o 1 5 0 1278.52 1351.56 45.04 o 2 5 0 175.45 201.86 16.72 o 3 5 0 144.76 105.38 18.15 o 4 5 0 803.08 870.72 50.70 o 5 5 0 887.77 882.89 49.75 o 6 5 0 350.09 461.84 36.68 o 7 5 0 19.54 32.77 33.44 o 8 5 0 117.33 163.48 40.57 o 0 6 0 3807.10 3678.03 99.50 o 1 6 0 122.80 140.71 9.67 o 2 6 0 1926.57 1889.26 90.99 o 3 6 0 744.25 854.10 39.50 o 4 6 0 4690.79 4398.79 178.31 o 5 6 0 326.42 323.11 30.32 o 6 6 0 1640.81 1603.79 89.56 o 7 6 0 202.57 174.24 35.24 o 8 6 0 311.20 196.20 41.72 o 1 7 0 348.09 316.12 15.93 o 2 7 0 901.05 859.69 48.00 o 3 7 0 302.03 292.64 22.05 o 4 7 0 1136.60 1185.45 52.35 o 5 7 0 82.63 88.73 25.64 o 6 7 0 667.51 691.03 40.50 o 7 7 0 43.40 32.59 34.10 o 8 7 0 35.33 92.90 35.44 o 0 8 0 16650.77 16608.30 241.41 o 1 8 0 742.72 746.11 27.02 o 2 8 0 2073.31 2306.27 102.17 o 3 8 0 5.53 28.49 17.96 o 4 8 0 3349.55 3461.03 149.74 o 5 8 0 19.42 35.90 25.83 o 6 8 0 893.47 865.70 41.93 o 7 8 0 91.76 36.29 34.67 o 8 8 0 62.51 1.24 39.41 o 1 9 0 1192.64 1221.37 97.74 o 2 9 0 196.31 194.25 17.30 o 3 9 0 61.36 68.21 20.42 o 4 9 0 1861.05 1823.11 92.80 o 5 9 0 8.31 22.23 25.27 o 6 9 0 224.75 205.70 33.64 o 7 9 0 9.14 0.00 32.68 o 0 10 0 1285.24 1390.46 76.40 o 1 10 0 2547.32 2774.73 83.15 o 2 10 0 5.45 0.00 16.53 o 3 10 0 687.15 661.82 30.25 o 4 10 0 677.54 683.94 35.08 o 5 10 0 6.58 15.96 26.51 o 6 10 0 38.87 36.19 30.11 o 7 10 0 34.59 0.00 33.73 o 1 11 0 1336.28 1459.40 53.65 o 2 11 0 1044.03 970.95 52.73 o 3 11 0 11.61 50.83 19.47 o 4 11 0 703.83 706.17 38.13 o 5 11 0 10.69 20.42 27.07 o 6 11 0 90.84 71.44 31.64 o 7 11 0 18.77 26.32 32.68 o 0 12 0 51.25 32.68 15.20 o 1 12 0 934.92 915.05 39.79 o 2 12 0 204.82 149.85 20.33 o 3 12 0 1190.04 1224.79 61.68 o 4 12 0 78.25 72.86 25.74 o 5 12 0 6.20 9.79 26.78 o 6 12 0 3.77 0.00 29.54 o 7 12 0 50.67 52.44 32.78 o 1 13 0 8482.55 8459.52 168.59 o 2 13 0 242.69 210.03 20.91 o 3 13 0 6.53 0.00 20.90 o 4 13 0 15.66 24.41 24.70 o 5 13 0 24.58 0.00 28.31 o 6 13 0 10.54 11.02 28.22 o 7 13 0 1.33 14.34 32.86 o 0 14 0 189.00 125.71 18.90 o 1 14 0 7.57 0.00 12.94 o 2 14 0 6.16 20.14 17.48 o 3 14 0 48.39 59.56 21.75 o 4 14 0 59.77 81.12 25.64 o 5 14 0 10.26 0.00 28.59 o 6 14 0 6.02 49.78 31.05 o 7 14 0 19.79 2.37 34.29 o 1 15 0 2113.09 2002.95 69.54 o 2 15 0 185.26 219.03 22.05 o 3 15 0 252.20 280.88 25.57 o 4 15 0 39.55 25.93 26.41 o 5 15 0 39.20 8.17 28.88 o 6 15 0 183.31 148.68 36.29 o 7 15 0 3.56 0.00 34.10 o 0 16 0 30.80 13.88 19.19 o 1 16 0 29.06 13.20 13.60 o 2 16 0 2.29 0.00 19.66 o 3 16 0 2.72 4.37 23.46 o 4 16 0 45.88 40.27 26.59 o 5 16 0 23.41 0.00 29.73 o 6 16 0 131.11 85.02 34.86 o 7 16 0 0.45 14.15 35.90 o 1 17 0 1243.36 1207.16 51.16 o 2 17 0 250.49 283.56 25.65 o 3 17 0 699.09 789.95 34.43 o 4 17 0 303.49 364.31 32.87 o 5 17 0 98.42 123.49 31.73 o 6 17 0 135.50 117.32 34.67 o 7 17 0 10.80 31.73 34.86 o 0 18 0 738.08 734.39 37.47 o 1 18 0 418.24 412.05 25.43 o 2 18 0 308.17 338.02 27.46 o 3 18 0 349.31 329.67 31.93 o 4 18 0 395.24 417.00 36.11 o 5 18 0 33.32 102.87 30.78 o 6 18 0 41.36 36.47 32.78 o 1 19 0 1702.83 1639.19 77.90 o 2 19 0 443.43 494.24 31.17 o 3 19 0 778.90 730.73 48.39 o 4 19 0 366.42 368.32 35.35 o 5 19 0 167.97 183.16 36.77 o 6 19 0 6.36 0.00 35.14 o 0 20 0 36.02 0.00 24.13 o 1 20 0 1591.57 1226.76 245.04 o 2 20 0 47.65 58.99 26.32 o 3 20 0 1705.26 1616.18 103.29 o 4 20 0 15.48 0.00 31.44 o 5 20 0 72.76 102.30 34.76 o 6 20 0 13.41 55.37 34.10 o 1 21 0 277.37 208.41 41.00 o 2 21 0 7.36 45.88 25.37 o 3 21 0 1872.50 1983.86 103.31 o 4 21 0 10.34 17.39 30.40 o 5 21 0 927.90 944.07 51.72 o 6 21 0 61.37 31.15 38.95 o 0 22 0 294.58 299.50 29.46 o 1 22 0 294.66 213.20 74.30 o 2 22 0 71.84 93.86 27.37 o 3 22 0 308.02 270.24 37.72 o 4 22 0 73.42 90.52 33.44 o 5 22 0 77.29 87.01 37.62 o 6 22 0 0.29 90.24 37.80 o 1 23 0 309.08 322.92 153.75 o 2 23 0 22.79 15.29 27.83 o 3 23 0 2550.01 2606.68 120.32 o 4 23 0 51.19 51.20 34.29 o 5 23 0 1001.27 949.13 62.66 o 0 24 0 82.73 22.13 28.59 o 1 24 0 330.60 248.71 113.93 o 2 24 0 211.63 192.39 32.40 o 3 24 0 97.08 61.27 36.38 o 4 24 0 1.08 8.07 33.34 o 5 24 0 5.03 28.31 40.36 o 1 25 0 2031.86 2178.19 74.33 o 2 25 0 0.12 5.32 26.69 o 3 25 0 930.48 1045.55 66.65 o 4 25 0 110.20 135.55 36.67 o 5 25 0 588.28 489.26 48.95 o 0 26 0 0.13 0.00 29.25 o 1 26 0 50.47 0.00 308.95 o 2 26 0 0.87 0.00 28.49 o 3 26 0 139.91 112.86 39.23 o 4 26 0 47.48 78.17 34.49 o 1 27 0 1863.12 1817.04 176.85 o 2 27 0 2.67 52.53 32.68 o 3 27 0 815.57 855.89 49.62 o 4 27 0 2.19 26.32 35.81 o 0 28 0 2.37 35.14 30.87 o 1 28 0 224.90 0.00 127.65 o 2 28 0 63.57 84.16 34.67 o 3 28 0 368.35 437.47 43.71 o 1 29 0 2005.36 2100.04 78.47 o 2 29 0 26.23 16.53 35.81 o 3 29 0 661.50 757.81 48.96 o 0 30 0 427.51 380.29 45.04 o 1 30 0 4.67 0.00 207.11 o 2 30 0 33.16 0.00 35.44 o 1 31 0 1000.88 982.10 40.19 o -8 1 1 291.02 326.84 28.38 o -7 1 1 0.19 0.00 21.03 o -6 1 1 805.91 858.36 37.36 o -5 1 1 117.40 108.86 17.43 o -4 1 1 5092.03 4669.31 116.24 o -3 1 1 1321.32 1283.26 51.37 o -2 1 1 39255.61 38894.41 232.65 o -1 1 1 114.95 106.38 7.40 o 1 1 1 11496.39 11168.30 68.93 o 2 1 1 3514.03 3252.17 74.83 o 3 1 1 2269.15 2320.81 75.26 o 4 1 1 2290.51 2226.65 77.38 o 5 1 1 136.81 103.94 20.61 o 6 1 1 192.78 225.74 21.40 o 7 1 1 188.30 142.42 24.52 o 8 1 1 48.39 38.47 36.47 o -8 2 1 10.65 0.00 35.44 o -7 2 1 19.75 72.29 30.49 o -6 2 1 199.63 256.05 30.88 o -5 2 1 16.53 2.46 22.70 o -4 2 1 3985.88 4331.78 161.15 o -3 2 1 257.16 240.92 17.58 o -2 2 1 52290.44 54232.47 395.28 o -1 2 1 240.31 209.79 7.26 o 0 2 1 676.38 726.07 21.87 o 1 2 1 272.71 279.71 9.86 o 2 2 1 29.64 35.33 15.01 o 3 2 1 121.61 123.13 17.76 o 4 2 1 27.40 68.10 19.56 o 5 2 1 7.81 25.37 23.84 o 6 2 1 3.83 1.62 28.49 o 7 2 1 38.80 0.00 34.67 o 8 2 1 8.58 0.00 36.47 o -8 3 1 600.55 468.56 45.81 o -7 3 1 57.69 50.15 32.78 o -6 3 1 2867.84 2714.89 140.74 o -5 3 1 349.87 315.71 26.89 o -4 3 1 9670.97 9348.33 230.00 o -3 3 1 266.12 259.19 17.49 o -2 3 1 44216.20 44552.50 368.00 o -1 3 1 430.11 446.86 17.06 o 0 3 1 14332.49 14605.97 200.47 o 1 3 1 98.58 117.16 8.62 o 2 3 1 600.74 629.72 31.69 o 3 3 1 2144.71 2203.09 100.81 o 4 3 1 190.23 187.57 23.28 o 5 3 1 63.30 76.08 25.56 o 6 3 1 88.69 67.16 29.92 o 7 3 1 351.81 410.96 38.29 o 8 3 1 35.68 41.13 36.47 o -8 4 1 3.20 85.96 36.66 o -7 4 1 102.98 52.53 34.77 o -6 4 1 504.37 502.71 39.07 o -5 4 1 476.02 484.03 29.56 o -4 4 1 9924.37 9908.54 243.34 o -3 4 1 437.00 412.45 19.58 o -2 4 1 4163.90 3740.06 111.34 o -1 4 1 3255.07 2957.80 163.89 o 0 4 1 4245.20 4441.66 93.56 o 1 4 1 153.38 162.67 9.67 o 2 4 1 442.84 445.58 20.64 o 3 4 1 4888.36 4695.31 153.81 o 4 4 1 8.75 51.20 20.51 o 5 4 1 227.92 304.06 27.93 o 6 4 1 217.06 244.45 33.82 o 7 4 1 239.83 217.57 37.82 o 8 4 1 56.99 0.00 39.99 o -8 5 1 937.94 949.06 52.48 o -7 5 1 283.68 311.37 35.72 o -6 5 1 3897.07 3942.48 201.25 o -5 5 1 845.16 868.70 36.71 o -4 5 1 10566.15 10473.24 248.29 o -3 5 1 697.44 627.75 36.06 o -2 5 1 220.30 197.44 16.45 o -1 5 1 2277.42 2196.65 56.61 o 0 5 1 890.98 809.86 30.33 o 1 5 1 1565.29 1650.29 53.41 o 2 5 1 2535.00 2313.09 102.02 o 3 5 1 468.32 442.32 25.95 o 4 5 1 1960.52 1810.03 93.03 o 5 5 1 2224.25 2319.85 121.02 o 6 5 1 756.24 841.79 41.26 o 7 5 1 278.38 333.78 37.15 o 8 5 1 147.34 177.08 38.67 o -8 6 1 13.65 54.71 37.90 o -7 6 1 164.56 197.70 35.24 o -6 6 1 184.45 223.36 34.86 o -5 6 1 48.84 57.37 26.22 o -4 6 1 935.64 930.02 58.90 o -3 6 1 888.77 952.03 51.97 o -2 6 1 2770.93 2691.01 101.63 o -1 6 1 10208.03 9907.64 118.30 o 0 6 1 1270.06 1354.95 45.32 o 1 6 1 4833.71 4863.91 86.13 o 2 6 1 4257.71 4187.70 129.66 o 3 6 1 130.31 98.52 20.05 o 4 6 1 2261.98 2038.61 102.99 o 5 6 1 319.41 386.94 32.11 o 6 6 1 1002.71 947.04 58.68 o 7 6 1 327.74 242.58 38.48 o 8 6 1 119.76 127.68 37.71 o -8 7 1 229.06 269.25 37.62 o -7 7 1 140.38 98.79 34.67 o -6 7 1 1449.42 1613.98 78.22 o -5 7 1 89.38 90.92 26.51 o -4 7 1 592.89 633.63 28.34 o -3 7 1 1238.92 1339.46 61.90 o -2 7 1 113.29 135.20 17.49 o -1 7 1 3864.70 3866.46 81.72 o 0 7 1 11063.38 10676.40 128.40 o 1 7 1 1865.66 1671.87 55.92 o 2 7 1 6853.00 6990.18 172.99 o 3 7 1 5353.03 5453.53 175.47 o 4 7 1 3352.98 3365.44 162.50 o 5 7 1 2489.08 2429.97 120.01 o 6 7 1 780.28 798.07 41.65 o 7 7 1 286.28 240.58 39.53 o -8 8 1 0.01 3.71 36.66 o -7 8 1 126.11 136.90 35.05 o -6 8 1 5.03 20.51 29.64 o -5 8 1 185.58 192.49 26.69 o -4 8 1 0.34 45.69 19.85 o -3 8 1 1300.21 1403.76 69.54 o -2 8 1 2477.56 2634.58 111.66 o -1 8 1 4281.57 4366.91 90.58 o 0 8 1 13119.43 13681.46 156.12 o 1 8 1 1503.22 1479.24 52.36 o 2 8 1 9420.21 9537.66 208.69 o 3 8 1 14.74 8.36 20.80 o 4 8 1 4583.89 4625.58 193.74 o 5 8 1 2.46 0.00 28.49 o 6 8 1 440.01 435.17 36.87 o 7 8 1 0.32 5.51 33.81 o -8 9 1 63.38 170.79 36.29 o -7 9 1 0.44 23.65 31.24 o -6 9 1 306.63 330.38 34.68 o -5 9 1 83.70 84.65 26.51 o -4 9 1 785.02 746.64 41.85 o -3 9 1 125.16 168.07 19.10 o -2 9 1 906.23 852.02 45.13 o -1 9 1 2978.61 3056.86 146.32 o 0 9 1 5977.20 5774.81 143.03 o 1 9 1 1037.97 1006.67 35.15 o 2 9 1 9127.97 8917.63 209.98 o 3 9 1 168.33 166.85 22.99 o 4 9 1 1125.61 1177.04 60.62 o 5 9 1 624.09 627.06 46.39 o 6 9 1 158.39 168.15 33.54 o 7 9 1 76.84 105.81 34.58 o -8 10 1 0.87 14.06 34.10 o -7 10 1 66.71 108.30 31.92 o -6 10 1 5.75 0.00 29.35 o -5 10 1 226.92 190.98 28.88 o -4 10 1 223.35 215.68 25.84 o -3 10 1 327.64 309.06 22.14 o -2 10 1 189.27 178.17 18.81 o -1 10 1 2.58 0.00 11.63 o 0 10 1 1463.38 1336.49 46.23 o 1 10 1 1750.31 1831.88 99.88 o 2 10 1 6419.27 6506.41 188.28 o 3 10 1 23.96 4.85 21.47 o 4 10 1 2565.14 2434.42 120.45 o 5 10 1 119.35 167.10 29.73 o 6 10 1 435.34 410.35 37.25 o 7 10 1 44.75 68.77 32.59 o -7 11 1 10.89 0.00 30.59 o -6 11 1 5.76 12.25 29.16 o -5 11 1 129.86 134.81 28.02 o -4 11 1 393.02 464.28 28.24 o -3 11 1 52.70 30.68 19.38 o -2 11 1 660.28 674.57 33.49 o -1 11 1 4789.11 5146.15 112.17 o 0 11 1 1349.22 1292.57 63.77 o 1 11 1 61.26 46.62 11.21 o 2 11 1 3169.63 2996.38 136.47 o 3 11 1 125.11 96.43 23.56 o 4 11 1 637.46 562.58 33.57 o 5 11 1 282.00 288.57 31.83 o 6 11 1 18.25 26.51 32.19 o 7 11 1 124.99 161.59 37.24 o -7 12 1 29.78 0.00 32.58 o -6 12 1 0.09 12.53 28.22 o -5 12 1 82.98 81.03 28.88 o -4 12 1 32.27 32.49 23.65 o -3 12 1 608.35 629.07 31.18 o -2 12 1 533.80 588.01 25.86 o -1 12 1 236.64 194.18 16.44 o 0 12 1 15.71 0.00 551.01 o 1 12 1 1488.83 1591.46 55.47 o 2 12 1 1539.63 1408.50 79.18 o 3 12 1 207.81 217.98 23.84 o 4 12 1 417.42 392.16 30.22 o 5 12 1 264.62 301.49 33.06 o 6 12 1 139.01 182.12 32.86 o 7 12 1 13.28 49.02 34.00 o -7 13 1 1.33 0.00 31.73 o -6 13 1 1.86 46.54 28.97 o -5 13 1 59.93 69.91 28.97 o -4 13 1 5.17 3.61 23.37 o -3 13 1 442.09 432.13 28.24 o -2 13 1 2033.59 2123.28 105.19 o -1 13 1 220.29 196.53 13.82 o 0 13 1 2721.15 2812.82 172.18 o 1 13 1 337.90 328.35 15.12 o 2 13 1 641.69 603.98 27.77 o 3 13 1 46.03 83.79 22.70 o 4 13 1 98.60 117.32 27.18 o 5 13 1 73.76 49.58 29.73 o 6 13 1 23.05 74.47 30.78 o 7 13 1 100.73 132.14 37.33 o -7 14 1 9.06 9.59 33.44 o -6 14 1 6.41 38.76 29.45 o -5 14 1 13.52 15.48 28.87 o -4 14 1 4.90 45.97 23.93 o -3 14 1 587.06 587.75 39.35 o -2 14 1 16.99 24.79 18.61 o -1 14 1 425.80 366.40 18.44 o 0 14 1 86.51 0.00 473.44 o 1 14 1 120.41 161.87 14.37 o 2 14 1 146.47 135.76 20.90 o 3 14 1 116.49 113.72 24.42 o 4 14 1 8.54 0.00 26.69 o 5 14 1 13.79 23.37 29.35 o 6 14 1 49.62 15.96 32.68 o 7 14 1 43.78 0.00 38.47 o -7 15 1 12.73 0.00 35.05 o -6 15 1 0.65 44.26 28.97 o -5 15 1 29.07 0.00 29.26 o -4 15 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