#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219908.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_2219908_Fobs loop_ _publ_author_name 'Yu, Shan-Shan' 'Xian, Hua' 'Tian, Zheng-Fang' _publ_section_title ; Bis[1-(2,6-dichlorobenzyl)-3-methylpyrazin-1-ium] bis(maleonitriledithiolato)nickelate(II) ; _journal_coeditor_code IS2350 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1444 _journal_volume 64 _journal_year 2008 _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 111.243 _cell_angle_gamma 90.000 _cell_length_a 9.0806 _cell_length_b 20.2381 _cell_length_c 10.4890 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file is2350Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 229.79 _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 4062.09 3212.71 74.28 o 2 0 0 4269.19 3991.06 803.75 o 3 0 0 7212.74 7400.27 562.24 o 4 0 0 324.22 329.61 51.70 o 5 0 0 3269.05 3462.75 152.80 o 6 0 0 452.00 521.13 118.64 o 7 0 0 34.47 29.57 44.70 o 8 0 0 5.16 0.00 46.54 o 9 0 0 34.35 0.00 61.90 o 10 0 0 34.93 97.20 86.20 o 1 1 0 5351.19 4555.92 354.41 o 2 1 0 1185.47 989.05 82.43 o 3 1 0 2122.29 1870.55 111.84 o 4 1 0 762.84 775.26 66.33 o 5 1 0 1079.85 1037.42 107.90 o 6 1 0 1268.52 1363.18 101.35 o 7 1 0 36.19 44.02 31.23 o 8 1 0 52.36 79.94 37.52 o 9 1 0 3.75 33.76 45.79 o 10 1 0 0.52 1.59 47.27 o 0 2 0 4338.63 5511.72 210.68 o 1 2 0 25932.60 27996.39 721.92 o 2 2 0 373.72 401.00 37.29 o 3 2 0 118.43 118.39 19.42 o 4 2 0 2013.32 1909.91 127.06 o 5 2 0 5329.98 5119.66 437.24 o 6 2 0 1307.85 1154.75 151.81 o 7 2 0 80.97 120.24 39.80 o 8 2 0 8.72 18.60 32.83 o 9 2 0 76.22 117.53 48.66 o 10 2 0 83.18 123.11 57.85 o 1 3 0 238.90 227.35 13.79 o 2 3 0 297.89 273.62 13.60 o 3 3 0 0.68 16.58 8.53 o 4 3 0 66.43 66.57 13.46 o 5 3 0 454.06 393.17 33.29 o 6 3 0 62.25 74.15 23.91 o 7 3 0 39.75 58.87 30.95 o 8 3 0 47.52 64.46 38.65 o 9 3 0 70.80 88.66 48.51 o 0 4 0 2494.05 2806.50 55.28 o 1 4 0 457.59 515.23 25.78 o 2 4 0 6568.55 6762.11 325.73 o 3 4 0 81.87 71.68 10.45 o 4 4 0 5242.26 4917.55 488.78 o 5 4 0 826.40 825.56 38.93 o 6 4 0 1030.53 1086.83 112.76 o 7 4 0 631.74 611.79 50.43 o 8 4 0 0.66 62.54 37.36 o 9 4 0 186.88 203.35 56.82 o 1 5 0 5730.11 6650.02 119.50 o 2 5 0 4694.61 5055.54 113.01 o 3 5 0 363.93 357.08 19.07 o 4 5 0 64.00 68.27 12.28 o 5 5 0 33.66 56.73 15.51 o 6 5 0 396.06 435.17 77.34 o 7 5 0 167.35 163.78 30.79 o 8 5 0 222.52 232.90 84.94 o 9 5 0 8.17 13.59 40.15 o 0 6 0 2.53 17.63 9.65 o 1 6 0 1594.69 1665.53 60.39 o 2 6 0 967.57 985.15 47.66 o 3 6 0 3524.11 3559.75 126.34 o 4 6 0 256.17 215.72 17.79 o 5 6 0 1158.68 1052.75 39.28 o 6 6 0 1327.42 1269.19 72.96 o 7 6 0 241.18 309.55 39.12 o 8 6 0 26.23 33.86 35.33 o 9 6 0 816.52 873.64 93.90 o 1 7 0 2.45 20.03 9.59 o 2 7 0 833.91 877.83 48.49 o 3 7 0 3447.21 3197.01 114.62 o 4 7 0 222.04 202.30 20.90 o 5 7 0 37.45 46.09 14.02 o 6 7 0 280.77 265.93 34.74 o 7 7 0 27.63 47.06 23.36 o 8 7 0 81.75 96.04 40.39 o 9 7 0 53.27 69.91 44.22 o 0 8 0 4987.52 5204.89 247.59 o 1 8 0 405.18 507.46 26.54 o 2 8 0 627.82 649.29 26.94 o 3 8 0 3717.62 3861.20 131.29 o 4 8 0 27.23 17.24 11.96 o 5 8 0 2604.73 2327.47 106.22 o 6 8 0 763.38 764.94 54.60 o 7 8 0 50.91 44.14 23.85 o 8 8 0 754.18 819.17 83.44 o 9 8 0 0.40 64.19 58.92 o 1 9 0 221.95 249.50 19.42 o 2 9 0 6.20 26.03 10.39 o 3 9 0 1281.52 1241.00 55.26 o 4 9 0 559.30 569.64 30.22 o 5 9 0 156.55 150.76 22.78 o 6 9 0 307.00 321.49 37.44 o 7 9 0 2.21 30.41 21.26 o 8 9 0 466.10 499.08 100.87 o 9 9 0 1.17 0.00 50.89 o 0 10 0 6077.91 6111.92 198.30 o 1 10 0 1912.97 1916.61 50.54 o 2 10 0 5896.95 5920.53 240.82 o 3 10 0 1061.44 1025.76 45.47 o 4 10 0 1244.71 1265.62 64.85 o 5 10 0 1041.67 956.44 48.67 o 6 10 0 1.09 26.10 21.34 o 7 10 0 1.00 3.50 27.09 o 8 10 0 27.76 56.44 38.04 o 9 10 0 15.97 57.77 62.81 o 1 11 0 417.77 409.16 26.27 o 2 11 0 54.35 59.64 14.08 o 3 11 0 14.71 26.15 12.92 o 4 11 0 772.68 709.48 35.57 o 5 11 0 48.40 48.20 18.16 o 6 11 0 416.44 448.12 57.85 o 7 11 0 7.73 24.07 30.35 o 8 11 0 0.56 12.76 36.17 o 0 12 0 124.08 138.42 33.30 o 1 12 0 5419.99 5528.08 104.07 o 2 12 0 2477.95 2512.98 61.03 o 3 12 0 556.68 536.34 30.41 o 4 12 0 1241.70 1182.55 53.65 o 5 12 0 2.13 13.39 20.84 o 6 12 0 2.06 0.28 26.47 o 7 12 0 13.58 45.52 33.72 o 8 12 0 2.92 28.91 35.31 o 1 13 0 925.71 949.36 41.37 o 2 13 0 1541.60 1471.20 57.85 o 3 13 0 109.17 123.42 22.77 o 4 13 0 16.50 33.37 18.31 o 5 13 0 240.90 293.90 38.91 o 6 13 0 497.73 579.13 128.04 o 7 13 0 264.03 274.42 64.99 o 8 13 0 0.01 34.21 40.75 o 0 14 0 525.53 563.49 58.65 o 1 14 0 2804.79 2831.06 107.31 o 2 14 0 1204.51 1182.75 54.08 o 3 14 0 291.69 324.03 32.17 o 4 14 0 785.86 842.56 49.48 o 5 14 0 9.87 12.03 22.76 o 6 14 0 404.28 409.55 59.16 o 7 14 0 62.35 108.41 44.58 o 8 14 0 69.81 85.56 39.87 o 1 15 0 185.39 193.02 28.38 o 2 15 0 491.28 481.86 37.74 o 3 15 0 233.37 274.89 31.08 o 4 15 0 20.27 36.89 21.94 o 5 15 0 152.20 172.79 35.13 o 6 15 0 370.51 369.88 58.50 o 7 15 0 271.30 434.07 65.81 o 0 16 0 120.94 170.64 38.40 o 1 16 0 16.87 23.02 21.58 o 2 16 0 1541.01 1435.07 77.17 o 3 16 0 605.18 594.37 46.62 o 4 16 0 1.14 0.00 22.31 o 5 16 0 520.72 557.43 82.87 o 6 16 0 340.02 434.00 63.88 o 7 16 0 149.59 199.89 49.71 o 1 17 0 1524.13 1590.07 120.88 o 2 17 0 263.20 244.89 37.57 o 3 17 0 751.55 727.17 62.41 o 4 17 0 261.47 233.30 37.80 o 5 17 0 7.05 29.24 30.75 o 6 17 0 7.15 86.06 43.05 o 7 17 0 20.46 82.97 42.55 o 0 18 0 33.55 18.72 32.64 o 1 18 0 146.68 175.32 36.16 o 2 18 0 99.32 102.50 30.36 o 3 18 0 824.51 827.47 78.06 o 4 18 0 168.89 127.50 43.24 o 5 18 0 136.88 172.63 59.61 o 6 18 0 100.51 161.14 47.57 o 1 19 0 581.30 566.08 56.70 o 2 19 0 63.55 43.51 31.02 o 3 19 0 149.91 163.51 39.57 o 4 19 0 174.58 222.43 50.59 o 5 19 0 109.74 146.95 58.00 o 6 19 0 0.04 69.23 63.50 o 0 20 0 66.55 105.63 43.19 o 1 20 0 346.00 420.34 53.33 o 2 20 0 615.64 638.25 61.46 o 3 20 0 409.43 424.93 54.80 o 4 20 0 126.77 118.87 44.75 o 5 20 0 10.33 31.18 47.45 o 1 21 0 409.82 496.66 68.59 o 2 21 0 89.18 136.31 38.51 o 3 21 0 116.41 204.34 56.35 o 4 21 0 188.99 234.88 73.93 o 0 22 0 631.59 544.70 108.21 o 1 22 0 544.41 595.67 65.89 o 2 22 0 249.73 370.37 56.86 o 3 22 0 367.91 457.73 163.00 o 4 22 0 272.04 343.94 64.94 o 1 23 0 34.35 81.55 43.23 o 2 23 0 22.72 34.00 43.87 o 0 24 0 39.88 87.80 77.49 o -10 1 1 154.51 200.38 64.83 o -9 1 1 1300.85 1414.47 160.93 o -8 1 1 93.09 105.60 41.89 o -7 1 1 2.33 0.00 26.44 o -6 1 1 787.58 768.46 80.14 o -5 1 1 2908.58 2909.57 235.00 o -4 1 1 9616.48 9261.20 619.93 o -3 1 1 98.88 117.23 20.47 o -2 1 1 66.70 58.74 9.19 o -1 1 1 11894.35 11039.98 102.95 o 0 1 1 3106.56 3571.59 106.58 o 1 1 1 9745.87 10173.09 286.19 o 2 1 1 3.07 9.96 8.03 o 3 1 1 65.98 89.32 12.94 o 4 1 1 1935.52 1803.04 122.30 o 5 1 1 156.89 180.32 22.05 o 6 1 1 448.51 447.84 35.60 o 7 1 1 30.04 0.06 30.87 o 8 1 1 428.67 463.14 67.61 o 9 1 1 31.18 19.92 40.45 o -10 2 1 2.22 2.14 45.22 o -9 2 1 107.79 83.14 48.54 o -8 2 1 426.76 441.70 62.05 o -7 2 1 2151.48 2117.20 115.64 o -6 2 1 377.82 361.96 85.26 o -5 2 1 2631.03 2703.01 159.72 o -4 2 1 1196.65 1262.85 70.42 o -3 2 1 422.25 410.09 31.06 o -2 2 1 3404.91 3272.97 408.64 o -1 2 1 3263.97 3267.43 365.54 o 0 2 1 1465.49 1328.78 56.29 o 1 2 1 0.00 8.24 5.43 o 2 2 1 15251.02 15676.97 211.87 o 3 2 1 95.21 116.45 23.06 o 4 2 1 396.40 376.77 39.51 o 5 2 1 286.32 309.41 33.39 o 6 2 1 10.26 26.49 17.08 o 7 2 1 9.94 27.56 22.44 o 8 2 1 168.61 189.85 54.56 o 9 2 1 18.85 49.68 48.38 o -10 3 1 55.47 67.84 52.30 o -9 3 1 284.29 276.06 59.16 o -8 3 1 1.39 11.76 28.12 o -7 3 1 229.57 213.86 42.26 o -6 3 1 90.81 112.79 23.50 o -5 3 1 5197.64 5296.74 249.78 o -4 3 1 4351.29 4322.85 479.04 o -3 3 1 795.29 773.73 35.07 o -2 3 1 12055.81 12332.28 639.07 o -1 3 1 346.16 314.92 16.97 o 0 3 1 12426.25 14847.56 572.41 o 1 3 1 6307.32 6881.67 226.10 o 2 3 1 13.95 39.69 9.44 o 3 3 1 11.65 29.54 9.63 o 4 3 1 52.10 66.14 15.37 o 5 3 1 2338.62 2178.14 140.46 o 6 3 1 876.73 881.12 58.34 o 7 3 1 4.85 22.09 23.07 o 8 3 1 109.04 158.30 50.43 o 9 3 1 198.83 272.45 63.48 o -10 4 1 0.00 5.41 49.98 o -9 4 1 24.73 44.48 41.33 o -8 4 1 389.78 385.80 57.91 o -7 4 1 49.11 62.74 29.95 o -6 4 1 79.67 77.25 21.25 o -5 4 1 914.03 872.63 77.26 o -4 4 1 2320.00 2190.65 157.94 o -3 4 1 49.59 37.56 9.13 o -2 4 1 61.35 55.08 11.17 o -1 4 1 3475.01 4173.69 236.78 o 0 4 1 712.12 804.39 40.78 o 1 4 1 3664.31 3742.51 158.43 o 2 4 1 1869.11 1736.48 64.80 o 3 4 1 227.07 276.77 19.94 o 4 4 1 148.63 168.23 16.29 o 5 4 1 345.75 342.30 29.33 o 6 4 1 0.17 17.03 17.32 o 7 4 1 173.41 154.67 32.07 o 8 4 1 50.92 71.72 42.33 o 9 4 1 42.45 43.86 49.64 o -10 5 1 327.68 371.48 74.88 o -9 5 1 4.34 26.75 40.12 o -8 5 1 324.54 337.92 55.76 o -7 5 1 72.90 86.76 24.05 o -6 5 1 18.20 43.11 20.74 o -5 5 1 1373.52 1152.62 70.12 o -4 5 1 60.10 62.07 12.61 o -3 5 1 828.12 789.72 39.37 o -2 5 1 3679.58 3955.36 161.63 o -1 5 1 5250.83 6265.31 260.25 o 0 5 1 8958.43 10477.44 315.70 o 1 5 1 1611.39 1737.21 44.59 o 2 5 1 14.45 15.55 8.10 o 3 5 1 2525.64 2446.36 101.83 o 4 5 1 3236.40 3016.23 120.33 o 5 5 1 6037.59 5972.31 134.47 o 6 5 1 1320.73 1203.09 86.94 o 7 5 1 511.13 481.71 49.02 o 8 5 1 308.11 294.85 57.14 o 9 5 1 151.74 235.63 81.96 o -10 6 1 40.41 103.83 49.45 o -9 6 1 3.05 26.01 34.97 o -8 6 1 175.45 146.18 40.34 o -7 6 1 136.84 149.55 28.64 o -6 6 1 400.40 395.86 38.60 o -5 6 1 835.03 786.44 49.60 o -4 6 1 585.91 565.38 25.83 o -3 6 1 404.32 387.65 20.13 o -2 6 1 273.01 287.60 16.56 o -1 6 1 5002.25 6087.81 253.56 o 0 6 1 2792.79 2947.89 95.43 o 1 6 1 0.15 5.80 6.44 o 2 6 1 158.73 143.94 13.12 o 3 6 1 1809.26 1790.56 51.73 o 4 6 1 1533.75 1458.90 65.43 o 5 6 1 155.98 165.39 22.68 o 6 6 1 1266.14 1175.33 155.77 o 7 6 1 48.41 34.95 25.35 o 8 6 1 6.38 25.32 44.70 o 9 6 1 7.52 18.98 45.54 o -9 7 1 620.34 675.83 81.09 o -8 7 1 49.86 54.71 32.23 o -7 7 1 65.05 89.61 26.79 o -6 7 1 202.95 207.46 25.85 o -5 7 1 413.69 349.08 36.78 o -4 7 1 1185.72 1180.55 37.69 o -3 7 1 4.31 13.04 8.84 o -2 7 1 2024.61 2234.80 106.03 o -1 7 1 2288.50 2758.36 115.18 o 0 7 1 6.55 21.64 9.39 o 1 7 1 3674.91 4085.58 118.24 o 2 7 1 1281.00 1317.79 39.37 o 3 7 1 11.31 15.23 10.37 o 4 7 1 1911.70 1780.31 103.24 o 5 7 1 3494.30 3106.05 181.66 o 6 7 1 1590.68 1463.72 74.94 o 7 7 1 5.08 28.86 24.73 o 8 7 1 58.07 63.69 40.20 o 9 7 1 131.72 245.07 100.41 o -9 8 1 56.82 70.12 37.99 o -8 8 1 10.88 16.55 29.23 o -7 8 1 293.07 296.82 38.67 o -6 8 1 22.82 29.60 16.60 o -5 8 1 640.91 679.78 39.78 o -4 8 1 601.02 589.63 28.55 o -3 8 1 4712.42 5048.14 163.37 o -2 8 1 7.68 8.18 12.10 o -1 8 1 15013.92 18067.99 642.60 o 0 8 1 615.10 659.79 44.97 o 1 8 1 439.77 437.16 18.27 o 2 8 1 2912.85 3007.22 91.87 o 3 8 1 93.49 71.85 13.32 o 4 8 1 820.51 747.50 33.87 o 5 8 1 3.07 13.75 15.50 o 6 8 1 38.47 55.46 23.88 o 7 8 1 32.26 54.33 28.32 o 8 8 1 13.32 77.95 60.29 o 9 8 1 22.40 92.62 61.44 o -9 9 1 39.74 87.93 40.38 o -8 9 1 55.01 63.88 34.60 o -7 9 1 229.91 273.11 38.14 o -6 9 1 373.79 341.73 32.54 o -5 9 1 28.48 36.96 16.58 o -4 9 1 5394.66 5136.34 199.90 o -3 9 1 2590.38 2570.33 110.68 o -2 9 1 22.42 29.52 12.91 o -1 9 1 10574.36 12355.59 529.56 o 0 9 1 6687.89 7369.79 363.48 o 1 9 1 963.81 883.78 26.54 o 2 9 1 538.81 584.61 25.84 o 3 9 1 285.61 278.42 20.94 o 4 9 1 2468.37 2448.73 128.80 o 5 9 1 30.08 14.24 15.94 o 6 9 1 2.37 12.60 21.25 o 7 9 1 368.20 334.73 54.45 o 8 9 1 21.43 48.94 39.84 o -9 10 1 129.83 206.10 71.76 o -8 10 1 133.29 130.54 45.34 o -7 10 1 8.29 14.48 22.80 o -6 10 1 2.50 17.61 17.67 o -5 10 1 7.16 4.25 15.16 o -4 10 1 2536.04 2587.42 89.78 o -3 10 1 244.97 222.87 28.94 o -2 10 1 1407.05 1526.39 90.50 o -1 10 1 247.83 309.88 27.99 o 0 10 1 349.63 342.41 27.47 o 1 10 1 2350.69 2417.95 62.47 o 2 10 1 2850.83 2870.67 138.40 o 3 10 1 583.14 615.84 33.35 o 4 10 1 1263.53 1181.85 47.77 o 5 10 1 186.63 201.61 29.53 o 6 10 1 0.84 37.64 29.72 o 7 10 1 153.64 209.13 49.86 o 8 10 1 138.94 224.71 52.28 o -9 11 1 13.38 86.43 56.40 o -8 11 1 90.01 127.46 55.25 o -7 11 1 15.23 18.77 31.28 o -6 11 1 918.97 893.33 51.89 o -5 11 1 1896.59 1863.66 68.36 o -4 11 1 430.12 430.71 29.50 o -3 11 1 828.96 814.25 35.68 o -2 11 1 1744.78 1729.70 92.78 o -1 11 1 5533.01 6165.95 223.23 o 0 11 1 1260.38 1392.58 71.97 o 1 11 1 2078.04 2043.51 52.36 o 2 11 1 4803.32 4720.79 112.55 o 3 11 1 1284.13 1203.39 67.27 o 4 11 1 43.03 54.39 17.80 o 5 11 1 244.90 279.13 45.60 o 6 11 1 49.95 73.30 34.20 o 7 11 1 223.86 239.64 49.11 o 8 11 1 97.25 143.66 76.91 o -9 12 1 1.80 62.59 67.40 o -8 12 1 1.41 14.61 33.59 o -7 12 1 36.70 49.79 34.19 o -6 12 1 18.39 9.34 23.59 o -5 12 1 186.10 190.81 26.13 o -4 12 1 46.50 51.20 15.37 o -3 12 1 2487.90 2524.05 130.67 o -2 12 1 43.70 80.40 17.74 o -1 12 1 917.88 843.88 53.64 o 0 12 1 50.00 59.69 19.66 o 1 12 1 3914.11 4177.67 148.35 o 2 12 1 2324.70 2392.60 72.23 o 3 12 1 405.53 448.98 34.33 o 4 12 1 14.74 28.63 16.94 o 5 12 1 44.08 82.30 30.75 o 6 12 1 43.69 67.69 33.30 o 7 12 1 169.51 197.04 49.04 o 8 12 1 1.30 82.82 41.91 o -8 13 1 180.24 204.59 49.36 o -7 13 1 583.29 566.65 164.37 o -6 13 1 1.92 0.00 23.16 o -5 13 1 339.68 385.14 49.98 o -4 13 1 273.79 286.44 26.28 o -3 13 1 2782.86 2666.38 106.28 o -2 13 1 317.99 316.17 32.83 o -1 13 1 621.63 567.90 34.73 o 0 13 1 6438.61 6682.32 268.96 o 1 13 1 19.79 35.62 16.55 o 2 13 1 481.46 465.50 35.20 o 3 13 1 718.70 754.82 70.58 o 4 13 1 307.31 332.43 32.59 o 5 13 1 80.90 105.85 33.71 o 6 13 1 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