#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210919.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_2210919_Fobs loop_ _publ_author_name 'Liu, Ming-Guo' 'Ni, Chun-Lin' _publ_section_title ; Bis[4-methyl-1-(4-nitrobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) ; _journal_coeditor_code CF2056 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3039 _journal_page_last m3041 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.180 _cell_angle_beta 73.520 _cell_angle_gamma 73.520 _cell_length_a 8.0970 _cell_length_b 10.8550 _cell_length_c 10.8550 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Ni(II) in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.72 _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, -z' 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 1795.29 1843.15 37.22 o 2 0 0 4712.87 4379.45 80.97 o 3 0 0 458.82 392.73 32.31 o 4 0 0 1280.51 1208.00 62.99 o 5 0 0 3.13 0.00 24.04 o 6 0 0 292.14 246.27 42.79 o 7 0 0 10.29 0.00 28.95 o 8 0 0 137.16 106.16 44.33 o 9 0 0 43.33 98.25 72.46 o -8 1 0 18.48 64.91 39.52 o -7 1 0 267.44 221.08 47.50 o -6 1 0 137.06 89.05 30.96 o -5 1 0 178.41 186.08 35.87 o -4 1 0 48.84 63.85 23.66 o -3 1 0 13.88 27.12 16.16 o -2 1 0 7.74 21.93 12.41 o -1 1 0 7454.40 8509.26 92.41 o 1 1 0 224.80 229.79 9.61 o 2 1 0 451.14 467.25 22.45 o 3 1 0 935.32 805.59 46.40 o 4 1 0 603.06 554.47 44.43 o 5 1 0 97.24 86.45 29.04 o 6 1 0 2.71 16.54 27.21 o 7 1 0 66.12 61.06 36.64 o 8 1 0 151.02 281.95 56.83 o 9 1 0 10.70 63.00 30.94 o -7 2 0 193.16 180.69 43.37 o -6 2 0 13.96 31.25 29.52 o -5 2 0 54.54 69.81 30.29 o -4 2 0 989.00 904.51 58.37 o -3 2 0 56.97 83.30 10.62 o -2 2 0 503.68 523.98 21.35 o -1 2 0 379.22 390.23 22.89 o 1 2 0 1468.00 1593.99 45.10 o 2 2 0 132.46 159.50 13.67 o 3 2 0 176.82 189.44 27.41 o 4 2 0 1504.94 1469.67 37.47 o 5 2 0 1902.90 1779.78 87.03 o 6 2 0 76.24 75.20 34.33 o 7 2 0 143.04 129.53 41.16 o 8 2 0 32.29 57.46 27.56 o 9 2 0 0.06 21.06 42.70 o -8 3 0 22.46 118.57 46.83 o -7 3 0 0.94 7.69 31.64 o -6 3 0 46.05 42.60 30.58 o -5 3 0 340.65 305.80 45.39 o -4 3 0 2400.59 2140.39 90.49 o -3 3 0 18.85 56.35 21.25 o -2 3 0 242.39 282.37 19.44 o -1 3 0 3445.02 3452.53 76.74 o 1 3 0 37.66 35.39 10.20 o 2 3 0 355.89 409.94 22.15 o 3 3 0 511.18 508.20 26.89 o 4 3 0 2587.86 2328.24 81.29 o 5 3 0 23.12 6.52 12.41 o 6 3 0 3.47 0.00 16.58 o 7 3 0 346.75 302.83 46.30 o 8 3 0 161.04 174.54 49.43 o 9 3 0 0.15 86.55 45.10 o -7 4 0 4.75 15.67 31.64 o -6 4 0 5.19 20.87 29.23 o -5 4 0 16.71 23.75 26.16 o -4 4 0 113.60 152.51 33.56 o -3 4 0 3398.09 3412.34 107.70 o -2 4 0 478.54 485.81 37.02 o -1 4 0 141.41 81.07 22.02 o 0 4 0 3369.56 3491.77 90.20 o 1 4 0 187.27 236.02 19.15 o 2 4 0 344.97 327.14 43.27 o 3 4 0 49.11 52.54 13.97 o 4 4 0 283.62 300.36 39.23 o 5 4 0 67.01 77.52 13.90 o 6 4 0 126.85 150.21 40.00 o 7 4 0 170.06 168.96 46.45 o 8 4 0 42.90 47.22 43.75 o 9 4 0 53.09 121.26 50.00 o -7 5 0 37.98 81.16 36.16 o -6 5 0 57.45 24.62 29.62 o -5 5 0 8.15 11.06 25.39 o -4 5 0 429.88 417.83 49.91 o -3 5 0 410.38 482.74 48.08 o -2 5 0 50.31 57.12 23.56 o -1 5 0 71.25 62.70 24.43 o 0 5 0 4782.87 4738.71 118.38 o 1 5 0 1016.78 983.46 115.97 o 2 5 0 187.50 294.41 24.33 o 3 5 0 289.39 257.39 24.13 o 4 5 0 55.49 53.32 18.63 o 5 5 0 10.68 27.37 17.83 o 6 5 0 0.73 0.00 26.73 o 7 5 0 1.06 0.00 34.23 o 8 5 0 107.67 123.67 45.97 o 9 5 0 14.22 105.59 47.41 o -6 6 0 5.90 41.73 32.41 o -5 6 0 146.12 177.61 39.14 o -4 6 0 190.14 220.50 39.43 o -3 6 0 56.30 40.86 17.32 o -2 6 0 447.28 446.87 46.54 o -1 6 0 483.40 391.48 44.04 o 0 6 0 323.02 282.24 38.47 o 1 6 0 70.11 82.44 32.17 o 2 6 0 4.13 4.67 14.72 o 3 6 0 1383.99 1386.35 53.60 o 4 6 0 691.62 715.12 42.38 o 5 6 0 54.60 73.09 22.40 o 6 6 0 0.21 0.00 27.98 o 7 6 0 74.47 90.20 39.23 o 8 6 0 23.34 83.76 43.56 o -6 7 0 0.86 91.16 33.46 o -5 7 0 69.85 113.76 36.93 o -4 7 0 339.21 318.30 46.74 o -3 7 0 51.26 65.58 28.95 o -2 7 0 131.45 132.80 36.16 o -1 7 0 72.17 84.72 33.27 o 0 7 0 58.53 61.45 30.48 o 1 7 0 76.82 49.33 29.14 o 2 7 0 1.99 2.83 20.43 o 3 7 0 150.37 154.14 25.32 o 4 7 0 1210.21 1167.30 55.52 o 5 7 0 443.88 431.28 56.45 o 6 7 0 7.18 31.73 32.41 o 7 7 0 118.59 135.40 47.12 o 8 7 0 31.80 63.08 42.79 o -5 8 0 83.77 117.41 37.41 o -4 8 0 191.85 253.29 45.49 o -3 8 0 347.83 311.47 41.54 o -1 8 0 1001.59 1007.59 75.68 o 0 8 0 479.62 413.40 52.79 o 1 8 0 183.93 170.88 40.00 o 2 8 0 190.29 188.92 26.99 o 3 8 0 47.76 69.71 22.62 o 4 8 0 311.10 401.19 52.41 o 5 8 0 47.10 53.05 22.39 o 6 8 0 53.89 59.59 23.59 o 7 8 0 95.91 73.18 44.43 o 8 8 0 68.40 102.12 46.54 o -4 9 0 50.24 56.93 30.96 o -2 9 0 30.04 24.71 24.43 o 0 9 0 222.43 167.13 44.04 o 1 9 0 239.36 238.48 47.02 o 2 9 0 5.85 13.27 28.37 o 3 9 0 430.37 451.55 72.55 o 4 9 0 8.86 3.56 19.83 o 5 9 0 3.02 4.89 20.28 o 6 9 0 18.69 25.25 23.21 o 7 9 0 94.67 153.67 50.00 o -2 10 0 16.78 21.25 25.10 o -1 10 0 37.52 47.02 28.08 o 0 10 0 463.98 414.27 56.64 o 3 10 0 341.49 282.13 50.34 o 4 10 0 255.24 241.55 36.73 o 5 10 0 34.06 40.87 24.14 o 6 10 0 0.23 23.26 24.02 o -2 11 0 2.98 54.52 27.31 o -1 11 0 54.76 27.69 26.83 o 0 11 0 41.24 34.43 25.87 o 1 11 0 14.67 32.50 25.39 o 2 11 0 40.88 50.39 26.25 o 3 11 0 127.93 109.34 41.73 o 4 11 0 265.98 271.88 54.38 o 5 11 0 23.90 32.05 26.66 o 0 12 0 0.48 0.00 18.75 o 1 12 0 0.61 15.67 22.79 o 2 12 0 7.28 5.77 22.50 o 3 12 0 8.87 24.33 35.48 o -5 -11 1 7.83 29.94 29.94 o -4 -11 1 63.58 52.07 29.18 o -3 -11 1 164.99 158.67 48.47 o -2 -11 1 59.46 120.49 36.16 o -1 -11 1 4.22 73.85 31.16 o 0 -11 1 0.89 55.58 28.27 o 1 -11 1 8.75 52.31 30.68 o -6 -10 1 5.64 25.11 37.79 o -5 -10 1 1.34 16.46 25.01 o -4 -10 1 166.79 174.56 53.85 o -3 -10 1 331.42 288.49 50.68 o -2 -10 1 234.47 207.52 44.81 o -1 -10 1 0.34 0.00 20.48 o 0 -10 1 269.08 193.67 40.20 o 1 -10 1 378.22 540.63 61.83 o 2 -10 1 2.62 34.91 31.83 o -7 -9 1 8.63 34.23 34.04 o -6 -9 1 4.55 10.34 26.80 o -5 -9 1 178.86 236.70 34.55 o -4 -9 1 3.10 7.75 20.59 o -3 -9 1 80.29 85.96 23.70 o -2 -9 1 1.57 23.37 24.33 o -1 -9 1 874.72 745.36 68.95 o 0 -9 1 448.10 367.73 49.52 o 1 -9 1 171.13 130.11 34.04 o 2 -9 1 1.65 18.08 25.87 o 4 -9 1 73.91 89.82 33.75 o -7 -8 1 205.56 255.02 53.56 o -6 -8 1 201.63 254.16 51.54 o -5 -8 1 136.04 156.58 27.82 o -4 -8 1 159.83 161.66 26.93 o -3 -8 1 11.53 2.74 17.35 o -2 -8 1 0.92 0.88 16.72 o -1 -8 1 3.41 16.83 18.94 o 0 -8 1 187.92 116.65 30.29 o 1 -8 1 382.99 316.76 44.81 o 2 -8 1 377.66 447.06 53.66 o 3 -8 1 334.05 385.52 47.50 o 4 -8 1 0.36 13.94 26.83 o 5 -8 1 69.73 111.65 33.66 o -8 -7 1 39.25 51.35 40.97 o -7 -7 1 160.28 226.85 53.47 o -6 -7 1 3.58 11.06 29.43 o -5 -7 1 16.73 22.28 19.78 o -4 -7 1 1078.45 1055.82 133.86 o -3 -7 1 732.39 699.92 103.28 o -2 -7 1 68.30 59.41 18.48 o -1 -7 1 11.72 24.91 21.35 o 0 -7 1 1075.74 888.74 65.29 o 1 -7 1 281.65 322.24 42.70 o 2 -7 1 44.94 73.08 29.81 o 3 -7 1 76.20 90.59 34.52 o 4 -7 1 325.66 340.90 51.25 o 5 -7 1 282.96 307.82 50.29 o 6 -7 1 20.23 84.53 34.71 o -8 -6 1 0.20 49.04 39.52 o -7 -6 1 60.15 55.29 38.47 o -6 -6 1 59.00 72.60 36.35 o -5 -6 1 592.00 557.56 39.53 o -4 -6 1 174.22 176.46 29.23 o -3 -6 1 835.11 802.40 117.41 o -2 -6 1 817.21 808.94 72.55 o -1 -6 1 303.56 289.93 37.12 o 0 -6 1 3.74 7.12 17.79 o 1 -6 1 76.61 98.28 25.77 o 2 -6 1 68.72 78.95 25.77 o 3 -6 1 16.00 44.23 27.79 o 4 -6 1 10.68 19.23 26.44 o 5 -6 1 65.06 75.01 31.35 o 6 -6 1 79.84 82.89 36.83 o -8 -5 1 66.29 100.87 45.29 o -7 -5 1 68.53 90.39 38.27 o -6 -5 1 91.21 33.08 34.33 o -5 -5 1 272.84 277.69 29.02 o -4 -5 1 495.91 515.14 45.20 o -3 -5 1 1088.80 1089.86 93.95 o -2 -5 1 710.51 602.36 100.06 o -1 -5 1 59.54 110.82 17.14 o 0 -5 1 188.99 167.03 26.93 o 1 -5 1 5655.37 5313.29 129.05 o 2 -5 1 67.29 82.99 22.02 o 3 -5 1 287.96 377.73 39.91 o 4 -5 1 12.35 41.45 25.96 o 5 -5 1 171.32 224.06 41.54 o 6 -5 1 15.44 0.00 28.56 o 7 -5 1 0.46 56.26 34.04 o -8 -4 1 102.02 161.27 50.39 o -7 -4 1 2.77 0.00 33.27 o -6 -4 1 59.70 115.30 39.43 o -5 -4 1 0.33 18.88 13.08 o -4 -4 1 339.56 341.76 19.56 o -3 -4 1 430.05 451.97 29.69 o -2 -4 1 28.57 23.56 11.48 o -1 -4 1 112.73 76.59 13.55 o 0 -4 1 6676.44 6731.01 130.69 o 1 -4 1 4242.46 4277.42 103.86 o 2 -4 1 239.88 226.46 27.89 o 3 -4 1 10.43 19.99 32.65 o 4 -4 1 255.15 323.78 44.23 o 5 -4 1 68.42 71.35 29.33 o 6 -4 1 56.63 79.43 34.52 o 7 -4 1 31.20 73.85 37.50 o -8 -3 1 13.09 70.78 43.66 o -7 -3 1 288.09 294.84 54.62 o -6 -3 1 316.96 336.07 33.34 o -5 -3 1 4.21 15.73 16.47 o -4 -3 1 323.09 339.77 19.39 o -3 -3 1 102.47 90.84 11.17 o -2 -3 1 1.00 0.00 6.52 o -1 -3 1 84.17 71.68 12.02 o 0 -3 1 149.55 130.30 18.94 o 1 -3 1 755.55 738.53 39.14 o 2 -3 1 2893.05 3019.80 76.26 o 3 -3 1 149.85 185.50 17.71 o 4 -3 1 114.07 126.45 30.68 o 5 -3 1 467.06 486.97 52.50 o 6 -3 1 46.07 36.64 27.69 o 7 -3 1 0.16 0.00 27.69 o 8 -3 1 13.43 85.39 38.18 o -8 -2 1 50.42 22.74 25.67 o -7 -2 1 263.08 367.37 39.10 o -6 -2 1 48.23 88.58 23.55 o -5 -2 1 136.11 114.06 22.16 o -4 -2 1 810.47 773.92 30.10 o -3 -2 1 3645.37 3724.80 48.98 o -2 -2 1 129.20 129.30 10.11 o -1 -2 1 31.59 36.52 6.52 o 0 -2 1 2736.63 2907.58 65.10 o 1 -2 1 89.65 66.45 14.14 o 2 -2 1 5.79 19.01 8.97 o 3 -2 1 22.58 51.91 10.10 o 4 -2 1 961.05 1061.70 90.20 o 5 -2 1 636.10 541.20 54.33 o 6 -2 1 83.00 84.53 33.08 o 7 -2 1 11.93 13.75 31.45 o 8 -2 1 63.97 132.32 40.87 o -8 -1 1 22.15 28.35 27.24 o -7 -1 1 66.82 98.93 27.65 o -6 -1 1 5.71 0.00 18.91 o -5 -1 1 64.48 59.97 19.72 o -4 -1 1 499.04 411.85 17.33 o -3 -1 1 2293.49 2311.49 165.63 o -2 -1 1 6390.27 6858.16 222.02 o -1 -1 1 454.29 487.40 13.06 o 0 -1 1 620.61 640.25 24.52 o 1 -1 1 2340.97 2635.53 48.66 o 2 -1 1 1850.07 1965.38 33.78 o 3 -1 1 4.26 35.02 7.64 o 4 -1 1 27.05 5.00 18.94 o 5 -1 1 368.76 376.96 45.68 o 6 -1 1 56.42 58.85 30.00 o 7 -1 1 100.80 102.99 38.56 o 8 -1 1 125.38 101.93 43.47 o -8 0 1 42.81 63.04 30.30 o -7 0 1 10.27 16.65 22.96 o -6 0 1 0.72 10.87 29.14 o -5 0 1 293.73 271.28 40.77 o -4 0 1 68.68 104.43 24.71 o -3 0 1 1316.03 1266.85 55.10 o -2 0 1 11515.81 11245.58 591.38 o -1 0 1 125.13 136.22 7.24 o 0 0 1 1078.18 1143.08 32.36 o 1 0 1 4992.06 5638.74 47.02 o 2 0 1 941.54 976.39 22.98 o 3 0 1 512.02 502.84 36.35 o 4 0 1 200.58 169.73 28.56 o 5 0 1 506.18 626.31 54.24 o 6 0 1 63.93 36.83 27.98 o 7 0 1 1.77 0.00 28.56 o 8 0 1 10.17 25.87 34.81 o 9 0 1 123.28 145.78 45.58 o -8 1 1 24.80 44.20 28.99 o -7 1 1 213.46 171.57 31.14 o -6 1 1 23.11 49.62 30.48 o -5 1 1 0.71 16.64 26.64 o -4 1 1 492.56 395.81 39.33 o -3 1 1 276.78 287.62 29.81 o -2 1 1 687.14 712.80 35.10 o -1 1 1 3753.23 3621.15 103.98 o 0 1 1 716.63 738.68 143.52 o 1 1 1 86.75 118.14 8.13 o 2 1 1 2002.61 1811.09 39.38 o 3 1 1 235.95 216.17 17.69 o 4 1 1 1251.34 1110.58 60.97 o 5 1 1 193.92 178.09 35.10 o 6 1 1 13.33 2.79 24.81 o 7 1 1 80.42 65.97 37.22 o 8 1 1 39.71 37.79 35.87 o 9 1 1 0.44 85.68 42.60 o -8 2 1 87.69 105.42 30.76 o -7 2 1 149.52 180.40 42.89 o -6 2 1 248.40 200.79 44.91 o -5 2 1 61.18 110.59 32.21 o -4 2 1 429.52 450.43 43.37 o -3 2 1 1043.40 856.48 52.55 o -2 2 1 1821.81 1862.68 63.71 o -1 2 1 56.64 50.27 8.36 o 0 2 1 210.16 176.62 10.39 o 1 2 1 1.45 1.90 5.54 o 2 2 1 51.07 23.53 9.42 o 3 2 1 917.31 853.46 26.80 o 4 2 1 1137.86 1011.57 65.87 o 5 2 1 1179.05 924.22 64.72 o 6 2 1 110.59 114.72 34.33 o 7 2 1 4.08 13.17 31.06 o 8 2 1 0.14 24.04 39.62 o 9 2 1 12.86 55.01 43.56 o -8 3 1 4.24 57.42 27.72 o -7 3 1 74.01 102.41 42.79 o -6 3 1 11.04 19.14 27.98 o -5 3 1 55.01 84.72 32.41 o -4 3 1 924.69 1004.04 61.74 o -3 3 1 1198.07 1005.69 32.97 o -2 3 1 351.66 330.42 28.56 o -1 3 1 670.42 624.48 33.08 o 0 3 1 1815.70 1538.89 50.39 o 1 3 1 1124.59 1243.57 143.43 o 2 3 1 27.62 12.52 9.24 o 3 3 1 120.49 114.19 15.05 o 4 3 1 1173.98 1207.35 38.53 o 5 3 1 2216.99 2270.35 117.41 o 6 3 1 20.33 55.68 31.06 o 7 3 1 17.32 18.66 34.14 o 8 3 1 121.95 143.38 47.79 o 9 3 1 28.00 89.53 46.25 o -7 4 1 7.76 34.81 34.81 o -6 4 1 0.11 0.00 25.77 o -5 4 1 269.22 289.26 43.37 o -4 4 1 392.02 393.11 45.00 o -3 4 1 422.56 476.53 27.29 o -2 4 1 1196.94 1139.93 41.45 o -1 4 1 1170.62 1132.51 50.97 o 1 4 1 466.51 514.17 42.65 o 2 4 1 2141.06 2304.34 158.09 o 3 4 1 7.65 6.60 12.51 o 4 4 1 602.77 563.14 30.86 o 5 4 1 0.66 14.77 15.75 o 6 4 1 9.73 0.00 23.94 o 7 4 1 115.05 138.47 43.47 o 8 4 1 233.96 265.99 56.54 o 9 4 1 39.32 29.91 41.73 o -6 5 1 0.12 6.54 30.10 o -5 5 1 18.22 36.54 26.93 o -4 5 1 14.36 31.83 25.29 o -3 5 1 123.65 115.05 20.29 o -2 5 1 308.30 299.16 34.23 o -1 5 1 78.68 87.70 23.46 o 0 5 1 1017.27 1012.88 55.29 o 1 5 1 2313.00 2365.68 163.57 o 2 5 1 651.31 744.92 87.32 o 3 5 1 24.62 54.29 15.59 o 4 5 1 211.82 204.22 34.86 o 5 5 1 167.27 173.35 24.60 o 6 5 1 5.22 0.00 28.95 o 7 5 1 14.46 18.27 32.21 o 8 5 1 41.30 45.00 42.12 o 9 5 1 2.64 0.10 42.98 o -5 6 1 3.36 40.20 28.46 o -4 6 1 300.04 306.86 42.98 o -3 6 1 252.95 309.92 29.00 o -2 6 1 611.04 637.75 51.54 o -1 6 1 2.19 16.44 22.12 o 0 6 1 1809.82 1903.54 82.51 o 1 6 1 3827.38 3833.70 193.56 o 2 6 1 7.49 23.80 14.53 o 3 6 1 5.43 12.06 16.13 o 4 6 1 1345.38 1455.13 66.69 o 5 6 1 670.58 712.45 42.43 o 6 6 1 10.62 0.00 29.52 o 7 6 1 120.12 149.82 46.45 o 8 6 1 17.82 48.18 41.45 o 9 6 1 11.94 39.14 40.77 o -4 7 1 273.35 316.86 46.06 o -3 7 1 26.02 35.09 19.78 o -2 7 1 20.58 53.66 30.10 o -1 7 1 64.21 36.64 28.85 o 0 7 1 3.51 19.91 27.50 o 1 7 1 301.80 289.16 41.45 o 2 7 1 49.97 32.66 17.59 o 3 7 1 732.03 818.36 44.23 o 4 7 1 651.10 705.82 43.36 o 5 7 1 426.13 452.53 45.82 o 6 7 1 0.39 0.00 30.96 o 7 7 1 146.80 135.97 44.23 o 8 7 1 44.25 14.33 40.87 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32.02 o