#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214020.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_2214020_Fobs loop_ _publ_author_name 'Liu, T.' 'Xie, Z.-P.' _publ_section_title ; Tetrakis(pyrazine-\kN)bis(thiocyanato-\kN)manganese(II) ; _journal_coeditor_code AT2309 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1820 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.759 _cell_angle_gamma 90.000 _cell_length_a 11.4253 _cell_length_b 14.5426 _cell_length_c 15.0217 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.8095 _cod_data_source_file at2309Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ss in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.52 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 15503.60 16429.50 614.93 o 4 0 0 2186.17 2237.22 105.23 o 6 0 0 2426.64 2729.82 128.25 o 8 0 0 7639.62 7639.29 355.74 o 10 0 0 458.75 415.41 38.40 o 1 1 0 12547.78 12370.51 400.48 o 3 1 0 276.19 579.95 17.56 o 5 1 0 5.97 13.04 4.20 o 7 1 0 242.17 270.11 20.42 o 9 1 0 1219.57 1103.40 39.11 o 11 1 0 546.48 643.61 55.94 o 0 2 0 245.32 265.53 20.02 o 2 2 0 612.51 421.65 12.83 o 4 2 0 563.37 553.58 17.24 o 6 2 0 185.21 167.87 8.57 o 8 2 0 54.93 74.83 8.16 o 10 2 0 3.73 1.17 12.11 o 1 3 0 4995.69 4888.43 183.42 o 3 3 0 4303.49 4189.72 122.59 o 5 3 0 1205.72 1052.38 35.97 o 7 3 0 175.23 214.96 18.11 o 9 3 0 983.11 976.53 49.14 o 11 3 0 346.94 387.10 22.81 o 0 4 0 151724.55 209327.09 7830.33 o 2 4 0 1849.33 1062.27 40.75 o 4 4 0 477.81 326.32 11.30 o 6 4 0 145.97 203.66 11.24 o 8 4 0 2443.25 2367.64 91.65 o 10 4 0 16.44 1.85 12.47 o 12 4 0 88.84 40.42 30.47 o 1 5 0 2025.31 1893.75 55.51 o 3 5 0 549.84 755.26 25.61 o 5 5 0 15.56 17.24 4.71 o 7 5 0 1.01 2.77 8.23 o 9 5 0 22.44 12.75 10.87 o 11 5 0 44.50 48.83 18.76 o 0 6 0 14596.83 13979.15 523.80 o 2 6 0 403.19 355.25 24.53 o 4 6 0 1202.62 1205.05 36.30 o 6 6 0 1002.34 982.43 34.71 o 8 6 0 705.49 704.89 31.84 o 10 6 0 185.66 175.25 20.22 o 12 6 0 39.21 30.22 22.75 o 1 7 0 6401.00 7386.10 214.93 o 3 7 0 5681.85 5892.95 222.06 o 5 7 0 2249.42 2297.59 88.76 o 7 7 0 605.12 653.87 28.83 o 9 7 0 896.26 840.49 37.02 o 11 7 0 352.73 366.86 29.10 o 0 8 0 9656.18 9710.85 364.49 o 2 8 0 38.43 21.89 8.26 o 4 8 0 42.43 42.60 22.23 o 6 8 0 752.02 760.32 32.55 o 8 8 0 1264.80 1334.70 54.79 o 10 8 0 45.04 35.19 14.63 o 12 8 0 89.02 97.70 26.16 o 1 9 0 7.89 1.08 5.19 o 3 9 0 290.92 315.57 17.09 o 5 9 0 65.13 58.53 16.25 o 7 9 0 6.01 19.93 10.61 o 9 9 0 82.44 112.36 21.62 o 11 9 0 11.85 -9.06 21.38 o 0 10 0 4794.60 4771.53 223.38 o 2 10 0 112.80 179.68 19.41 o 4 10 0 2.34 0.81 8.08 o 6 10 0 54.88 81.97 13.73 o 8 10 0 347.48 367.06 45.18 o 10 10 0 129.90 108.48 23.35 o 1 11 0 1202.52 1153.30 84.10 o 3 11 0 465.31 498.86 23.16 o 5 11 0 59.03 31.85 19.22 o 7 11 0 59.37 54.12 12.98 o 9 11 0 173.53 148.25 18.82 o 11 11 0 85.40 48.98 24.66 o 0 12 0 582.52 594.18 33.29 o 2 12 0 1.51 5.71 9.57 o 4 12 0 5.69 10.40 11.41 o 6 12 0 50.36 46.10 16.02 o 8 12 0 181.23 181.43 25.55 o 10 12 0 14.64 19.89 22.92 o 1 13 0 76.04 114.31 12.70 o 3 13 0 10.61 6.93 10.84 o 5 13 0 22.10 3.21 15.20 o 7 13 0 52.14 61.70 24.66 o 9 13 0 56.94 60.20 26.84 o 0 14 0 1538.10 1451.33 104.01 o 2 14 0 313.57 319.48 34.73 o 4 14 0 143.85 94.28 38.25 o 6 14 0 155.95 197.19 20.68 o 8 14 0 235.32 264.61 23.17 o 1 15 0 355.31 387.48 22.64 o 3 15 0 181.40 243.89 38.46 o 5 15 0 85.34 54.35 19.38 o 7 15 0 67.42 57.14 18.96 o 0 16 0 4.88 2.49 23.00 o 2 16 0 0.83 -0.65 14.38 o 4 16 0 1.74 -0.75 18.14 o 6 16 0 0.00 4.10 16.95 o 1 17 0 58.40 64.22 29.43 o 3 17 0 19.94 -10.26 21.18 o -11 1 1 401.32 355.55 27.13 o -9 1 1 2.72 15.81 9.79 o -7 1 1 432.51 403.20 16.02 o -5 1 1 15249.40 14374.47 380.89 o -3 1 1 2883.38 3132.22 91.44 o -1 1 1 19696.00 20749.78 671.55 o 1 1 1 7343.45 8146.22 265.43 o 3 1 1 19554.32 17980.90 588.56 o 5 1 1 1443.30 1553.76 52.03 o 7 1 1 1346.46 1347.43 45.96 o 9 1 1 1486.12 1516.62 52.42 o -12 2 1 117.97 99.13 21.74 o -10 2 1 751.88 799.49 48.82 o -8 2 1 3846.89 4106.92 157.01 o -6 2 1 291.22 328.62 11.86 o -4 2 1 5906.85 6679.51 177.36 o -2 2 1 5380.16 5529.59 160.11 o 0 2 1 11903.75 14997.57 560.91 o 2 2 1 44098.73 37110.66 1078.36 o 4 2 1 184.01 72.38 12.97 o 6 2 1 8524.75 8547.15 280.65 o 8 2 1 1462.47 1440.75 49.50 o 10 2 1 2.79 -5.72 11.18 o -11 3 1 59.45 31.23 17.63 o -9 3 1 62.64 118.39 12.88 o -7 3 1 69.37 63.31 7.05 o -5 3 1 6501.90 5556.35 162.47 o -3 3 1 2214.73 2040.62 60.19 o -1 3 1 5364.55 4545.21 148.84 o 1 3 1 483.20 580.26 19.35 o 3 3 1 5270.86 4104.58 120.07 o 5 3 1 411.95 488.24 17.74 o 7 3 1 440.12 384.25 15.63 o 9 3 1 219.95 228.26 15.10 o 11 3 1 6.51 -0.50 16.20 o -12 4 1 34.38 35.54 27.46 o -10 4 1 224.34 185.03 23.11 o -8 4 1 192.74 200.04 28.26 o -6 4 1 1.62 0.74 4.81 o -4 4 1 39.30 34.96 3.98 o -2 4 1 630.66 369.15 15.43 o 0 4 1 7556.40 6822.19 198.97 o 2 4 1 9.09 6.07 3.12 o 4 4 1 0.95 2.73 3.53 o 6 4 1 27.67 22.01 5.40 o 8 4 1 368.12 380.85 16.49 o 10 4 1 19.92 5.89 12.62 o -13 5 1 178.29 256.77 43.54 o -11 5 1 613.02 610.16 30.70 o -9 5 1 35.56 16.49 10.77 o -7 5 1 604.43 608.12 29.19 o -5 5 1 6810.90 6729.34 219.09 o -3 5 1 282.09 573.77 28.86 o -1 5 1 3779.97 4322.99 141.73 o 1 5 1 5595.99 6164.19 200.26 o 3 5 1 2760.10 2834.19 107.33 o 5 5 1 28.62 55.08 6.40 o 7 5 1 733.41 726.75 24.55 o 9 5 1 1870.21 1944.49 76.68 o 11 5 1 47.61 51.28 19.36 o -12 6 1 165.60 146.06 33.07 o -10 6 1 523.81 615.05 29.76 o -8 6 1 2042.76 1996.53 78.61 o -6 6 1 248.02 287.30 22.82 o -4 6 1 2951.76 2966.74 86.96 o -2 6 1 15830.09 13935.76 454.95 o 0 6 1 36616.49 37546.79 1092.35 o 2 6 1 539.20 578.83 23.39 o 4 6 1 912.43 702.05 28.50 o 6 6 1 5337.35 5602.34 164.52 o 8 6 1 1349.56 1311.81 53.36 o 10 6 1 99.25 98.15 17.97 o 12 6 1 240.29 338.83 44.58 o -11 7 1 42.29 16.79 16.24 o -9 7 1 3.49 1.45 12.14 o -7 7 1 6.31 2.20 9.17 o -5 7 1 218.81 209.93 14.10 o -3 7 1 75.71 67.10 12.51 o -1 7 1 188.09 221.51 13.85 o 1 7 1 44.19 43.07 6.62 o 3 7 1 139.25 159.69 8.70 o 5 7 1 442.23 421.55 29.52 o 7 7 1 19.92 10.13 9.58 o 9 7 1 56.88 51.44 13.77 o 11 7 1 44.95 63.79 21.14 o -12 8 1 75.70 46.45 24.12 o -10 8 1 209.16 261.53 20.96 o -8 8 1 500.94 541.86 30.99 o -6 8 1 488.14 512.55 20.33 o -4 8 1 1292.34 1377.08 46.43 o -2 8 1 73.59 76.51 7.32 o 0 8 1 2820.95 2738.29 80.84 o 2 8 1 106.55 162.67 11.51 o 4 8 1 1077.99 1049.15 52.18 o 6 8 1 993.52 1078.82 43.96 o 8 8 1 513.75 543.38 38.62 o 10 8 1 17.42 20.47 17.25 o 12 8 1 74.64 73.68 32.96 o -11 9 1 297.41 321.58 24.71 o -9 9 1 62.26 45.22 14.53 o -7 9 1 881.94 1012.62 42.56 o -5 9 1 3193.38 3240.07 107.02 o -3 9 1 1121.20 1118.21 38.63 o -1 9 1 449.91 433.82 16.74 o 1 9 1 3014.64 2961.62 87.29 o 3 9 1 1269.15 1222.68 60.24 o 5 9 1 511.56 467.97 22.19 o 7 9 1 502.18 519.06 25.20 o 9 9 1 690.49 749.57 35.72 o 11 9 1 40.09 3.23 22.20 o -10 10 1 4.00 -1.22 16.41 o -8 10 1 95.91 113.99 14.54 o -6 10 1 24.60 27.47 10.64 o -4 10 1 46.66 50.90 8.05 o -2 10 1 915.25 895.10 31.66 o 0 10 1 2112.66 2251.98 76.01 o 2 10 1 68.30 96.69 9.43 o 4 10 1 29.92 20.00 15.39 o 6 10 1 440.76 568.50 26.37 o 8 10 1 64.66 52.27 13.70 o 10 10 1 0.27 -0.82 20.21 o -11 11 1 0.05 -4.37 23.57 o -9 11 1 2.12 -7.94 15.54 o -7 11 1 19.01 14.53 12.64 o -5 11 1 37.61 1.37 10.35 o -3 11 1 41.00 43.86 8.15 o -1 11 1 188.94 202.57 15.67 o 1 11 1 87.42 88.03 9.69 o 3 11 1 266.30 230.60 20.06 o 5 11 1 396.17 397.70 25.42 o 7 11 1 50.35 31.69 13.02 o 9 11 1 5.84 10.54 18.34 o 11 11 1 2.31 18.14 24.50 o -10 12 1 75.82 51.68 19.99 o -8 12 1 282.62 286.41 33.68 o -6 12 1 300.03 281.75 18.65 o -4 12 1 671.42 759.98 41.27 o -2 12 1 344.65 434.16 23.69 o 0 12 1 1092.70 1305.99 53.32 o 2 12 1 158.55 216.33 20.78 o 4 12 1 566.84 603.26 29.91 o 6 12 1 648.74 686.10 86.61 o 8 12 1 249.49 274.07 41.93 o 10 12 1 16.08 7.08 22.70 o -9 13 1 44.74 14.66 18.16 o -7 13 1 346.57 325.97 21.76 o -5 13 1 575.86 549.04 33.83 o -3 13 1 384.12 367.26 34.02 o -1 13 1 52.59 44.01 10.95 o 1 13 1 595.83 714.96 31.85 o 3 13 1 207.99 172.27 14.36 o 5 13 1 312.06 257.87 21.92 o 7 13 1 189.11 166.47 17.72 o 9 13 1 149.73 124.00 23.48 o -8 14 1 14.34 9.67 16.93 o -6 14 1 3.24 9.31 14.50 o -4 14 1 23.85 -4.24 17.56 o -2 14 1 60.69 51.46 12.95 o 0 14 1 107.09 62.77 14.67 o 2 14 1 23.77 19.46 12.05 o 4 14 1 34.95 -12.95 17.93 o 6 14 1 64.31 84.87 15.66 o 8 14 1 4.28 4.86 17.95 o -7 15 1 33.33 20.00 17.20 o -5 15 1 41.71 12.37 22.02 o -3 15 1 97.41 132.14 26.27 o -1 15 1 212.11 265.54 21.09 o 1 15 1 168.36 148.39 19.20 o 3 15 1 85.24 73.09 14.08 o 5 15 1 77.39 48.58 19.70 o 7 15 1 52.72 43.22 17.50 o -6 16 1 18.50 3.15 18.75 o -4 16 1 75.05 51.93 20.52 o -2 16 1 87.54 88.41 37.98 o 0 16 1 231.50 223.43 35.82 o 2 16 1 31.69 6.05 14.20 o 4 16 1 39.47 21.36 20.37 o 6 16 1 74.56 35.46 17.26 o -3 17 1 21.96 23.19 22.12 o -1 17 1 11.06 5.80 27.77 o 1 17 1 74.76 65.64 19.83 o 3 17 1 1.25 -9.03 20.05 o -12 0 2 676.84 811.84 65.30 o -10 0 2 3091.32 3363.84 223.21 o -8 0 2 387.21 410.87 47.17 o -6 0 2 160.40 259.26 21.66 o -4 0 2 18089.95 18080.69 677.66 o -2 0 2 108959.89 143295.89 5359.07 o 0 0 2 16130.08 17848.30 821.23 o 2 0 2 40389.88 41428.46 2635.53 o 4 0 2 14508.94 15578.24 721.65 o 6 0 2 15074.32 14535.69 673.82 o 8 0 2 4162.58 4266.08 199.70 o 10 0 2 886.13 918.78 68.90 o 14 0 2 54.23 14.20 36.48 o -13 1 2 141.21 169.42 27.44 o -11 1 2 661.81 728.58 68.32 o -9 1 2 104.96 107.57 15.48 o -7 1 2 3039.71 2565.78 69.48 o -5 1 2 6768.91 6881.03 182.97 o -3 1 2 203.22 193.92 11.61 o -1 1 2 4092.21 3841.13 142.14 o 1 1 2 8336.64 9330.17 347.82 o 3 1 2 6972.31 5474.20 159.78 o 5 1 2 402.91 259.37 13.54 o 7 1 2 1249.80 1134.60 39.09 o 9 1 2 2268.66 2337.79 78.89 o 11 1 2 88.42 83.12 24.15 o 13 1 2 74.57 44.25 31.19 o -12 2 2 4.59 9.51 20.36 o -10 2 2 14.93 0.73 16.05 o -8 2 2 9.01 6.08 7.58 o -6 2 2 52.69 43.36 4.60 o -4 2 2 348.92 345.34 10.70 o -2 2 2 109.65 135.33 5.06 o 0 2 2 77.99 97.11 6.24 o 2 2 2 6.56 3.67 2.40 o 4 2 2 419.30 351.35 11.56 o 6 2 2 167.84 163.52 8.62 o 8 2 2 75.13 55.68 8.43 o 10 2 2 19.43 27.44 14.10 o 12 2 2 11.36 1.76 26.53 o -13 3 2 137.31 162.00 38.77 o -11 3 2 546.73 587.17 73.27 o -9 3 2 11.20 16.86 10.86 o -7 3 2 3287.64 3091.71 101.99 o -5 3 2 8766.35 8691.11 230.84 o -3 3 2 63.32 28.54 4.79 o -1 3 2 7632.95 7058.41 228.19 o 1 3 2 11576.47 11692.35 378.98 o 3 3 2 1247.30 939.97 28.26 o 5 3 2 24.66 45.00 4.42 o 7 3 2 1950.33 2101.46 62.81 o 9 3 2 1589.56 1794.45 54.44 o 11 3 2 6.75 -22.47 16.22 o -12 4 2 236.72 186.42 24.45 o -10 4 2 943.40 995.93 42.51 o -8 4 2 10.68 10.18 8.06 o -6 4 2 88.45 66.99 7.03 o -4 4 2 3766.44 3399.38 98.88 o -2 4 2 13733.86 12461.94 406.55 o 0 4 2 4659.15 2767.72 89.29 o 2 4 2 156.53 222.03 16.27 o 4 4 2 172.59 271.47 11.83 o 6 4 2 3137.42 3048.86 89.88 o 8 4 2 575.65 537.83 27.23 o 10 4 2 111.53 69.97 16.47 o 12 4 2 176.46 161.40 32.34 o -13 5 2 20.79 17.82 36.89 o -11 5 2 32.00 14.92 18.66 o -9 5 2 17.04 10.76 11.34 o -7 5 2 514.29 547.01 21.19 o -5 5 2 738.10 800.68 28.33 o -3 5 2 159.21 208.96 11.75 o -1 5 2 2073.23 1503.64 44.60 o 1 5 2 2630.22 2783.54 91.03 o 3 5 2 543.54 420.97 17.58 o 5 5 2 11.12 10.02 4.73 o 7 5 2 130.11 134.44 12.80 o 9 5 2 287.46 467.96 29.05 o 11 5 2 1.99 -9.22 23.52 o -12 6 2 90.73 71.21 28.86 o -10 6 2 292.56 324.93 24.00 o -8 6 2 190.53 210.93 14.89 o -6 6 2 227.58 256.44 16.18 o -4 6 2 1719.30 1588.09 47.74 o -2 6 2 4863.92 4182.55 137.60 o 0 6 2 6828.74 6323.99 206.33 o 2 6 2 1023.20 906.27 35.54 o 4 6 2 1481.20 1226.74 47.61 o 6 6 2 1129.28 1136.36 35.10 o 8 6 2 828.90 771.02 33.20 o 10 6 2 9.04 1.91 16.83 o 12 6 2 84.28 68.30 32.96 o -11 7 2 547.96 530.25 41.84 o -9 7 2 118.91 93.33 24.20 o -7 7 2 2417.65 2421.13 80.92 o -5 7 2 3756.47 3828.35 125.88 o -3 7 2 395.25 457.05 23.26 o -1 7 2 6814.68 7235.60 210.78 o 1 7 2 14402.49 15347.34 497.36 o 3 7 2 346.38 479.98 20.42 o 5 7 2 1487.06 1624.94 63.60 o 7 7 2 2494.73 2577.82 86.66 o 9 7 2 1254.30 1352.51 68.57 o 11 7 2 36.50 18.65 27.36 o -12 8 2 142.65 200.27 27.47 o -10 8 2 384.77 524.28 69.88 o -8 8 2 412.09 430.80 19.33 o -6 8 2 436.59 486.54 19.66 o -4 8 2 2914.25 2830.17 84.22 o -2 8 2 3460.24 3346.69 110.71 o 0 8 2 110.19 49.39 6.89 o 2 8 2 6.54 17.89 8.29 o 4 8 2 132.50 119.45 15.29 o 6 8 2 1443.28 1563.82 61.95 o 8 8 2 172.92 141.60 21.38 o 10 8 2 84.92 41.20 19.19 o 12 8 2 75.87 152.24 40.00 o -11 9 2 34.13 54.23 18.79 o -9 9 2 77.49 97.02 14.76 o -7 9 2 39.09 26.56 9.60 o -5 9 2 6.06 3.90 7.33 o -3 9 2 0.47 4.06 5.97 o -1 9 2 1188.53 1126.50 38.67 o 1 9 2 290.23 310.71 11.67 o 3 9 2 18.44 -8.08 9.04 o 5 9 2 266.80 247.12 37.29 o 7 9 2 7.25 11.16 11.04 o 9 9 2 4.80 5.93 16.69 o 11 9 2 7.53 36.78 30.36 o -10 10 2 197.44 139.69 18.57 o -8 10 2 33.69 4.01 12.96 o -6 10 2 26.11 46.75 11.93 o -4 10 2 253.06 305.04 21.13 o -2 10 2 1403.73 1383.56 47.49 o 0 10 2 1473.46 1732.53 58.58 o 2 10 2 115.59 189.58 12.05 o 4 10 2 14.47 10.11 10.47 o 6 10 2 167.05 183.73 14.55 o 8 10 2 378.60 402.19 22.61 o 10 10 2 34.49 12.73 20.16 o -11 11 2 151.40 135.37 28.63 o -9 11 2 13.66 2.02 15.00 o -7 11 2 168.53 191.77 30.30 o -5 11 2 66.73 24.56 9.60 o -3 11 2 95.51 54.69 10.05 o -1 11 2 840.59 818.47 29.46 o 1 11 2 2753.59 2876.34 96.37 o 3 11 2 7.44 2.05 8.54 o 5 11 2 92.87 31.86 13.35 o 7 11 2 389.86 429.92 38.54 o 9 11 2 301.85 291.40 27.29 o 11 11 2 5.78 -8.29 34.30 o -10 12 2 60.68 71.61 19.71 o -8 12 2 107.36 78.60 16.69 o -6 12 2 23.88 14.66 10.77 o -4 12 2 254.25 260.32 16.38 o -2 12 2 324.27 350.73 18.68 o 0 12 2 27.94 35.10 15.45 o 2 12 2 1.60 6.37 9.68 o 4 12 2 5.23 -4.43 10.40 o 6 12 2 89.50 96.18 14.30 o 8 12 2 14.56 -1.82 18.61 o 10 12 2 25.39 14.31 23.32 o -9 13 2 35.16 33.50 18.32 o -7 13 2 24.63 15.51 14.88 o -5 13 2 116.24 88.19 16.55 o -3 13 2 104.64 131.11 16.84 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