#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:21:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181030 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211083.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_2211083_Fobs loop_ _publ_author_name 'Li, Guo-Bi' 'Liu, Mao-Sheng' 'Yu, Qiong-Yan' 'Zeng, He-Ping' 'Cai, Yue-Peng' _publ_section_title ; Bis(methyl 2-pyridylmethylidenedrazinecarbodithioato)nickel(II) ; _journal_coeditor_code KJ2025 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3115 _journal_page_last m3116 _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 105.795 _cell_angle_gamma 90.000 _cell_length_a 11.6377 _cell_length_b 14.0118 _cell_length_c 13.1301 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file kj2025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.26 _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 36948.00 37485.05 488.13 o 4 0 0 2919.28 2966.93 35.16 o 6 0 0 2262.11 2248.30 33.24 o 8 0 0 634.34 604.74 20.99 o 10 0 0 105.40 107.50 11.80 o 12 0 0 434.38 524.84 47.41 o 1 1 0 773.88 870.45 11.63 o 2 1 0 4410.40 4497.11 57.10 o 3 1 0 665.56 675.35 9.54 o 4 1 0 253.19 265.33 7.31 o 5 1 0 15.34 26.73 3.61 o 6 1 0 3619.52 3407.35 28.52 o 7 1 0 1235.30 1310.58 22.71 o 8 1 0 4368.29 4389.02 41.45 o 9 1 0 404.37 362.46 17.18 o 10 1 0 1334.84 1354.92 30.29 o 11 1 0 56.81 39.38 10.95 o 12 1 0 2649.90 2788.22 42.43 o 13 1 0 16.11 59.84 20.29 o 0 2 0 6024.13 6453.16 82.83 o 1 2 0 3567.31 3556.00 23.80 o 2 2 0 331.73 359.38 7.55 o 3 2 0 1602.75 1539.72 29.87 o 4 2 0 4404.75 4275.62 49.88 o 5 2 0 325.59 319.31 13.21 o 6 2 0 1406.65 1292.49 21.33 o 7 2 0 1787.57 1843.95 27.22 o 8 2 0 1090.66 1049.00 22.57 o 9 2 0 16.07 14.42 8.27 o 10 2 0 8.95 3.70 8.96 o 11 2 0 162.95 174.80 15.38 o 12 2 0 384.55 440.01 30.47 o 13 2 0 0.57 -6.62 16.71 o 1 3 0 1396.30 1484.71 15.86 o 2 3 0 84.64 104.26 5.25 o 3 3 0 203.33 209.79 9.11 o 4 3 0 377.21 382.67 9.73 o 5 3 0 499.91 429.61 11.05 o 6 3 0 4793.82 4793.24 41.10 o 7 3 0 611.75 596.81 18.62 o 8 3 0 767.33 777.33 19.54 o 9 3 0 653.24 686.99 22.60 o 10 3 0 349.03 408.81 20.01 o 11 3 0 8.19 8.57 10.34 o 12 3 0 339.59 383.65 26.37 o 13 3 0 77.46 70.32 37.55 o 0 4 0 311.85 271.67 11.95 o 1 4 0 4414.78 4555.01 33.44 o 2 4 0 2068.97 2053.03 21.22 o 3 4 0 3203.23 3039.28 25.29 o 4 4 0 61.60 53.28 6.04 o 5 4 0 413.21 335.11 14.17 o 6 4 0 338.99 299.48 11.47 o 7 4 0 1026.60 996.34 19.48 o 8 4 0 99.30 106.39 9.64 o 9 4 0 4.76 13.34 8.74 o 10 4 0 525.01 545.04 21.61 o 11 4 0 16.40 16.23 14.96 o 12 4 0 42.61 31.83 32.46 o 13 4 0 67.27 74.05 39.17 o 1 5 0 0.14 5.34 4.13 o 2 5 0 7791.56 7844.79 50.84 o 3 5 0 3398.42 3449.15 30.81 o 4 5 0 131.48 125.38 7.03 o 5 5 0 7975.76 8012.74 61.89 o 6 5 0 1869.29 1833.59 26.99 o 7 5 0 1960.61 2000.11 56.75 o 8 5 0 585.35 560.85 17.40 o 9 5 0 686.23 722.58 37.38 o 10 5 0 27.21 33.19 17.88 o 11 5 0 328.97 350.73 50.50 o 12 5 0 119.91 111.86 40.33 o 0 6 0 101.06 106.39 13.41 o 1 6 0 7273.03 7325.07 46.29 o 2 6 0 2441.55 2432.28 25.69 o 3 6 0 7898.71 7806.02 48.21 o 4 6 0 8.38 16.03 6.26 o 5 6 0 650.09 660.73 14.06 o 6 6 0 1198.23 1151.66 27.14 o 7 6 0 1091.49 1088.08 23.68 o 8 6 0 0.98 0.54 9.22 o 9 6 0 558.04 613.96 37.51 o 10 6 0 72.91 64.53 21.42 o 11 6 0 44.08 47.46 36.81 o 12 6 0 8.96 40.28 38.60 o 1 7 0 1394.77 1486.73 22.23 o 2 7 0 0.86 -0.52 5.86 o 3 7 0 10321.17 10567.68 102.34 o 4 7 0 1060.37 1077.80 21.23 o 5 7 0 4450.30 4474.25 47.21 o 6 7 0 710.12 668.30 28.40 o 7 7 0 2457.33 2582.72 50.66 o 8 7 0 1.21 5.56 12.39 o 9 7 0 2010.54 2101.04 105.38 o 10 7 0 125.14 61.32 53.43 o 11 7 0 1302.13 1338.37 91.67 o 12 7 0 25.42 23.49 40.43 o 0 8 0 2861.29 3168.80 44.75 o 1 8 0 1082.33 964.99 21.05 o 2 8 0 688.37 748.97 18.75 o 3 8 0 8746.44 8920.65 88.48 o 4 8 0 36.27 35.47 7.85 o 5 8 0 4230.66 4282.31 46.82 o 6 8 0 1098.48 1104.01 37.71 o 7 8 0 497.79 521.71 28.99 o 8 8 0 17.58 15.34 14.71 o 9 8 0 126.05 118.75 22.23 o 10 8 0 64.36 40.04 22.27 o 11 8 0 504.57 649.33 74.57 o 1 9 0 55.34 64.04 12.17 o 2 9 0 416.40 404.45 22.35 o 3 9 0 182.51 192.93 15.89 o 4 9 0 115.45 102.32 14.20 o 5 9 0 65.09 75.39 18.73 o 6 9 0 331.64 369.44 27.12 o 7 9 0 157.91 192.67 22.97 o 8 9 0 247.69 232.15 24.86 o 9 9 0 1379.48 1457.20 62.22 o 10 9 0 188.31 136.59 102.26 o 11 9 0 358.26 256.97 214.36 o 0 10 0 167.62 202.34 27.40 o 1 10 0 4020.17 4089.56 60.37 o 2 10 0 227.72 259.01 24.84 o 3 10 0 2164.15 2170.71 47.48 o 4 10 0 289.01 333.63 23.92 o 5 10 0 10.90 14.64 9.65 o 6 10 0 3.02 9.94 15.91 o 7 10 0 9.70 8.93 15.92 o 8 10 0 337.52 400.78 31.46 o 9 10 0 282.50 254.90 27.31 o 10 10 0 17.01 11.80 32.82 o 1 11 0 40.17 51.28 15.99 o 2 11 0 0.50 0.75 7.14 o 3 11 0 46.77 39.46 14.30 o 4 11 0 1426.26 1396.37 53.33 o 5 11 0 12.72 4.86 12.29 o 6 11 0 65.06 48.74 19.23 o 7 11 0 193.57 273.65 35.76 o 8 11 0 94.91 54.03 21.94 o 9 11 0 420.62 446.26 34.17 o 10 11 0 0.90 32.17 22.08 o 0 12 0 1297.08 1407.56 61.39 o 1 12 0 8.85 33.40 17.56 o 2 12 0 1681.99 1653.49 60.00 o 3 12 0 85.45 112.29 25.16 o 4 12 0 305.13 274.71 35.03 o 5 12 0 73.87 22.62 24.98 o 6 12 0 14.98 7.91 13.21 o 7 12 0 32.76 4.93 18.60 o 8 12 0 245.98 137.52 128.22 o 9 12 0 21.30 1.19 26.96 o 1 13 0 505.64 520.30 33.29 o 2 13 0 262.59 225.65 37.65 o 3 13 0 10.54 14.67 21.51 o 4 13 0 924.97 959.04 78.56 o 5 13 0 6.26 13.55 15.36 o 6 13 0 441.15 443.95 66.94 o 7 13 0 65.07 35.72 54.25 o 0 14 0 52.61 111.01 33.78 o 1 14 0 0.19 -14.46 19.53 o 2 14 0 908.36 953.96 44.73 o 3 14 0 0.01 0.06 23.05 o 4 14 0 683.60 668.73 47.77 o 5 14 0 10.92 13.10 15.18 o 6 14 0 144.29 176.64 29.98 o 7 14 0 48.79 21.95 38.13 o 1 15 0 101.85 95.26 26.02 o 2 15 0 78.10 79.15 25.92 o 3 15 0 294.43 260.64 39.25 o 4 15 0 214.27 233.88 39.93 o 5 15 0 104.92 144.04 60.33 o 6 15 0 568.70 753.27 91.30 o 0 16 0 459.56 431.64 62.48 o 1 16 0 42.27 38.94 24.35 o 2 16 0 972.02 927.32 98.12 o 3 16 0 64.42 44.95 28.30 o 4 16 0 81.15 59.54 62.09 o -13 0 1 51.18 63.40 30.47 o -11 0 1 1754.60 1707.35 39.14 o -9 0 1 5365.69 5280.65 148.72 o -7 0 1 17548.89 17054.02 135.98 o -5 0 1 7786.84 7004.76 68.49 o -3 0 1 3581.91 3810.75 41.19 o 1 0 1 75.06 51.28 3.21 o 3 0 1 4539.58 4470.33 39.58 o 5 0 1 3974.20 3846.64 58.58 o 7 0 1 8087.38 7815.45 94.79 o 9 0 1 2069.91 2083.97 32.79 o 11 0 1 819.22 842.90 51.71 o 13 0 1 237.41 268.71 39.02 o -13 1 1 471.95 551.40 45.78 o -12 1 1 3.72 6.28 11.71 o -11 1 1 28.98 15.54 11.95 o -10 1 1 142.87 145.37 17.08 o -9 1 1 814.37 823.94 19.08 o -8 1 1 0.26 -2.92 5.01 o -7 1 1 394.43 356.11 13.69 o -6 1 1 40.25 44.30 5.89 o -5 1 1 1506.56 1407.40 19.73 o -4 1 1 6847.17 6889.16 45.49 o -3 1 1 7830.66 7746.88 49.92 o -2 1 1 7.99 -8.78 8.78 o -1 1 1 25047.26 25313.08 251.26 o 0 1 1 784.22 784.88 8.76 o 1 1 1 25613.04 25555.51 151.25 o 2 1 1 382.53 409.27 12.28 o 3 1 1 229.26 218.08 13.00 o 4 1 1 2671.98 2633.34 23.95 o 5 1 1 13237.32 13027.77 73.62 o 6 1 1 1420.16 1527.27 21.42 o 7 1 1 6777.69 6726.54 53.43 o 8 1 1 5.91 9.42 7.01 o 9 1 1 240.57 212.12 13.24 o 10 1 1 143.00 170.06 15.71 o 11 1 1 72.12 61.74 11.67 o 12 1 1 1.70 -15.88 15.88 o 13 1 1 533.68 609.20 34.47 o -13 2 1 5.76 13.99 18.52 o -12 2 1 14.48 16.53 17.56 o -11 2 1 929.53 1072.71 31.63 o -10 2 1 47.75 43.44 11.57 o -9 2 1 197.54 221.18 11.31 o -8 2 1 455.58 465.30 10.83 o -7 2 1 6863.38 6808.25 66.48 o -6 2 1 3625.92 3830.49 27.77 o -5 2 1 14954.36 14655.33 93.67 o -4 2 1 86.21 96.80 5.38 o -3 2 1 170.77 148.35 6.78 o -2 2 1 74.82 92.21 4.40 o -1 2 1 14228.25 14524.62 68.51 o 0 2 1 72.81 89.20 6.08 o 1 2 1 7893.25 8016.13 61.56 o 2 2 1 6091.81 6452.96 41.52 o 3 2 1 15278.49 15106.31 283.97 o 4 2 1 2481.94 2364.33 38.47 o 5 2 1 4756.58 4678.20 44.76 o 6 2 1 5998.76 6152.83 46.40 o 7 2 1 4453.14 4282.47 40.09 o 8 2 1 675.90 673.79 17.84 o 9 2 1 78.53 82.14 10.67 o 10 2 1 125.82 99.28 11.83 o 11 2 1 276.68 312.90 17.77 o 12 2 1 183.50 198.66 21.95 o 13 2 1 238.01 274.43 46.67 o -13 3 1 263.63 266.28 26.87 o -12 3 1 73.22 102.89 21.61 o -11 3 1 7.19 6.40 11.37 o -10 3 1 596.31 591.99 24.29 o -9 3 1 14.76 15.93 9.66 o -8 3 1 947.85 873.99 25.39 o -7 3 1 1038.03 1001.32 15.43 o -6 3 1 1496.41 1413.69 15.50 o -5 3 1 952.98 928.97 12.22 o -4 3 1 64.69 67.36 5.63 o -3 3 1 1434.93 1498.50 16.91 o -2 3 1 713.73 713.47 13.10 o -1 3 1 175.86 213.71 7.17 o 0 3 1 23572.29 23805.05 105.60 o 1 3 1 1158.51 1204.41 14.84 o 2 3 1 984.88 987.59 13.42 o 3 3 1 158.17 160.11 6.40 o 4 3 1 860.28 868.39 26.38 o 5 3 1 1763.17 1744.88 39.16 o 6 3 1 690.39 682.37 36.84 o 7 3 1 398.78 432.58 23.62 o 8 3 1 356.12 314.58 21.40 o 9 3 1 233.57 276.93 33.69 o 10 3 1 1.59 -5.71 12.14 o 11 3 1 501.24 573.49 42.90 o 12 3 1 8.50 12.53 28.48 o -13 4 1 0.00 0.88 16.90 o -12 4 1 321.20 437.53 30.47 o -11 4 1 768.07 748.47 28.01 o -10 4 1 231.71 243.04 20.85 o -9 4 1 11.77 3.15 9.32 o -8 4 1 509.38 501.79 23.44 o -7 4 1 1796.37 1782.23 28.29 o -6 4 1 9.05 14.53 3.56 o -5 4 1 1648.27 1618.32 20.02 o -4 4 1 1620.62 1596.93 19.45 o -3 4 1 8.96 13.95 4.25 o -2 4 1 1318.37 1359.47 18.02 o -1 4 1 2431.09 2346.52 22.82 o 0 4 1 2715.03 2863.51 25.11 o 1 4 1 62.24 64.59 5.31 o 2 4 1 2589.01 2733.54 24.15 o 3 4 1 11.15 6.19 3.40 o 4 4 1 15.87 9.02 4.38 o 5 4 1 170.15 161.61 24.65 o 6 4 1 15.37 21.28 11.44 o 7 4 1 1703.43 1699.58 45.39 o 8 4 1 147.86 133.55 17.83 o 9 4 1 4.93 10.16 12.76 o 10 4 1 1034.34 1100.90 41.78 o 11 4 1 95.00 92.77 35.24 o 12 4 1 868.45 852.49 67.96 o -13 5 1 95.06 46.10 38.28 o -12 5 1 346.41 415.34 56.06 o -11 5 1 363.23 396.65 23.58 o -10 5 1 557.41 609.13 25.95 o -9 5 1 29.52 51.85 12.90 o -8 5 1 1060.22 1074.97 30.19 o -7 5 1 1880.93 1912.81 38.07 o -6 5 1 837.61 845.85 13.46 o -5 5 1 601.84 579.50 14.61 o -4 5 1 1690.00 1666.16 20.21 o -3 5 1 88.79 120.29 6.94 o -2 5 1 7353.44 7177.08 51.17 o -1 5 1 2415.50 2577.36 26.47 o 0 5 1 4746.92 4698.31 37.23 o 1 5 1 1314.99 1302.86 18.51 o 2 5 1 8112.46 8062.19 68.93 o 3 5 1 122.57 85.39 10.20 o 4 5 1 5225.07 5080.77 45.48 o 5 5 1 4063.01 3991.48 41.71 o 6 5 1 859.12 844.55 34.81 o 7 5 1 426.10 457.34 28.07 o 8 5 1 40.66 46.68 15.29 o 9 5 1 111.36 108.65 43.95 o 10 5 1 118.03 112.08 22.00 o 11 5 1 153.10 170.12 43.42 o 12 5 1 24.66 49.14 34.72 o -12 6 1 735.06 650.96 69.75 o -11 6 1 246.62 234.01 31.23 o -10 6 1 2063.87 2052.15 49.47 o -9 6 1 721.66 689.45 29.00 o -8 6 1 3236.79 3226.44 54.67 o -7 6 1 0.62 6.57 9.45 o -6 6 1 3560.28 3498.81 58.55 o -5 6 1 3.12 -0.05 4.81 o -4 6 1 4073.29 4137.30 34.88 o -3 6 1 2163.97 2141.02 25.49 o -2 6 1 334.96 329.22 11.61 o -1 6 1 273.87 245.08 10.47 o 0 6 1 642.82 735.63 16.08 o 1 6 1 392.67 410.25 12.50 o 2 6 1 22.38 11.65 4.65 o 3 6 1 86.87 137.77 7.93 o 4 6 1 1618.33 1649.46 27.08 o 5 6 1 3171.75 3192.46 38.04 o 6 6 1 3146.96 3126.86 36.05 o 7 6 1 243.98 239.78 24.46 o 8 6 1 1141.80 1141.57 45.71 o 9 6 1 262.01 228.99 27.02 o 10 6 1 1825.46 1887.72 108.13 o 11 6 1 70.45 82.18 39.28 o 12 6 1 331.10 334.53 57.63 o -12 7 1 460.26 499.61 65.97 o -11 7 1 106.08 76.00 38.99 o -10 7 1 189.65 162.14 33.85 o -9 7 1 83.75 36.31 21.78 o -8 7 1 1200.15 1269.15 51.98 o -7 7 1 480.88 447.59 25.27 o -6 7 1 2310.75 2281.91 60.65 o -5 7 1 204.43 205.01 11.41 o -4 7 1 2579.78 2660.58 29.81 o -3 7 1 64.32 61.56 8.28 o -2 7 1 6374.94 6014.05 46.19 o -1 7 1 5751.38 6098.81 52.28 o 0 7 1 1898.68 1827.26 24.38 o 1 7 1 3854.89 3865.90 38.44 o 2 7 1 11009.84 10974.83 65.27 o 3 7 1 1642.05 1688.78 25.53 o 4 7 1 5789.69 5748.78 42.86 o 5 7 1 326.57 322.00 16.05 o 6 7 1 876.82 874.12 22.66 o 7 7 1 1637.64 1656.60 32.35 o 8 7 1 886.10 861.06 44.32 o 9 7 1 854.46 769.04 43.76 o 10 7 1 0.00 33.19 22.10 o 11 7 1 79.11 82.49 42.06 o -12 8 1 188.01 132.11 99.06 o -11 8 1 0.92 -14.29 29.09 o -10 8 1 13.02 6.03 16.69 o -9 8 1 69.36 52.81 17.33 o -8 8 1 181.79 148.99 31.98 o -7 8 1 28.04 39.63 7.69 o -6 8 1 2309.05 2286.33 119.66 o -5 8 1 9.51 12.68 8.68 o -4 8 1 9757.56 9701.05 82.77 o -3 8 1 2501.33 2485.47 40.39 o -2 8 1 6382.78 6411.70 50.44 o -1 8 1 1463.48 1578.19 23.11 o 0 8 1 181.52 197.35 10.99 o 1 8 1 10.41 -1.09 6.29 o 2 8 1 4245.34 4341.67 47.51 o 3 8 1 40.36 29.21 7.52 o 4 8 1 5727.48 5811.75 88.80 o 5 8 1 568.41 557.35 30.48 o 6 8 1 892.63 870.58 33.76 o 7 8 1 41.98 41.77 14.47 o 8 8 1 1876.84 1987.67 70.43 o 9 8 1 40.04 40.50 31.79 o 11 8 1 7.02 11.48 38.28 o -11 9 1 0.27 3.31 32.64 o -10 9 1 180.54 134.47 27.51 o -9 9 1 81.22 64.20 25.78 o -8 9 1 389.93 379.29 29.70 o -7 9 1 50.31 36.18 16.41 o -6 9 1 497.85 482.39 22.66 o -5 9 1 1260.74 1293.14 34.16 o -4 9 1 1070.99 1066.66 29.79 o -3 9 1 499.96 597.59 26.18 o -2 9 1 1998.43 1955.55 35.30 o -1 9 1 1.31 3.11 10.36 o 0 9 1 892.67 886.56 25.71 o 1 9 1 8.12 10.94 6.92 o 2 9 1 3419.09 3430.75 49.20 o 3 9 1 247.44 259.49 17.41 o 4 9 1 3758.45 3919.53 56.42 o 5 9 1 1253.57 1213.75 32.58 o 6 9 1 28.37 17.10 19.76 o 7 9 1 0.30 -0.77 14.74 o 8 9 1 131.83 114.01 25.01 o 9 9 1 1455.70 1427.34 61.57 o 10 9 1 3.98 15.50 31.79 o 11 9 1 8.72 22.19 47.56 o -11 10 1 4.78 0.14 21.55 o -10 10 1 222.07 110.02 42.10 o -9 10 1 8.84 18.02 18.90 o -8 10 1 1976.53 2106.10 60.11 o -7 10 1 30.03 25.74 17.45 o -6 10 1 598.62 549.37 26.02 o -5 10 1 66.01 47.86 13.71 o -4 10 1 845.24 796.88 34.03 o -3 10 1 1377.50 1369.74 46.07 o -2 10 1 859.35 895.90 31.00 o -1 10 1 286.05 343.92 22.62 o 0 10 1 58.77 63.83 15.33 o 1 10 1 630.19 650.24 27.13 o 2 10 1 496.27 452.12 32.99 o 3 10 1 8.36 7.20 10.19 o 4 10 1 31.49 21.05 10.59 o 5 10 1 243.05 286.57 20.33 o 6 10 1 30.25 41.11 16.80 o 7 10 1 15.16 24.23 17.03 o 8 10 1 168.00 217.04 25.20 o 9 10 1 62.78 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