#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236042.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_2236042_Fobs loop_ _publ_author_name 'Liu, Yuan-Yuan' 'Yang, Pan' _publ_section_title ; Diaquabis[2,6-bis(4H-1,2,4-triazol-4-yl)pyridine-\kN^2^]bis(selenocyanato-\kN)cobalt(II) ; _journal_coeditor_code ZJ2088 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1097 _journal_page_last m1098 _journal_volume 68 _journal_year 2012 _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 95.691 _cell_angle_gamma 90.000 _cell_length_a 17.5460 _cell_length_b 7.2752 _cell_length_c 20.3148 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file zj2088Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N120612C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 562.30 _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 3774.02 3516.47 120.60 o 4 0 0 164513.20 164362.77 3512.32 o 6 0 0 30295.97 30136.44 661.84 o 8 0 0 68499.40 68792.05 1486.29 o 10 0 0 12189.52 14748.28 349.89 o 12 0 0 79035.36 78442.71 1707.27 o 14 0 0 532.04 685.52 82.52 o 16 0 0 6004.30 6033.34 276.11 o 18 0 0 10839.57 9625.87 406.24 o 20 0 0 1206.35 1570.99 168.21 o 1 1 0 5401.21 4635.99 113.18 o 3 1 0 18895.96 19502.74 347.34 o 5 1 0 168.82 105.67 13.86 o 7 1 0 13022.59 13612.73 222.39 o 9 1 0 9628.96 9830.25 180.58 o 11 1 0 47829.29 46956.16 733.20 o 13 1 0 9068.02 8525.58 163.50 o 15 1 0 20389.25 19638.19 393.29 o 17 1 0 8417.90 7900.52 196.63 o 19 1 0 7611.24 7333.31 241.18 o 0 2 0 61402.57 57813.76 1203.53 o 2 2 0 316185.59 304806.38 4125.82 o 4 2 0 11815.29 11234.88 341.73 o 6 2 0 81570.42 79413.42 1385.89 o 8 2 0 2145.82 1462.53 47.74 o 10 2 0 20940.02 20401.37 332.26 o 12 2 0 5013.14 4493.24 126.25 o 14 2 0 9839.36 9548.64 217.34 o 16 2 0 7734.81 6991.81 179.40 o 18 2 0 2869.19 2897.56 121.17 o 20 2 0 1139.39 923.09 84.64 o 1 3 0 1160.24 1005.71 27.86 o 3 3 0 8356.15 8633.49 143.72 o 5 3 0 34362.71 36238.71 553.93 o 7 3 0 17.25 13.62 26.65 o 9 3 0 25230.80 25192.39 587.92 o 11 3 0 9861.49 9372.72 207.31 o 13 3 0 22769.48 22576.36 446.33 o 15 3 0 4140.79 3856.20 130.19 o 17 3 0 16970.59 15935.23 345.44 o 19 3 0 2803.30 2631.71 120.51 o 0 4 0 9390.99 8731.64 172.46 o 2 4 0 85875.14 81622.64 999.58 o 4 4 0 49265.85 49304.33 666.87 o 6 4 0 14659.16 13277.28 222.17 o 8 4 0 4176.35 3987.74 140.25 o 10 4 0 25486.99 25369.62 605.87 o 12 4 0 36.14 63.16 34.84 o 14 4 0 18083.16 16936.29 444.33 o 16 4 0 1242.14 1476.11 160.27 o 18 4 0 2879.25 2632.91 160.45 o 1 5 0 616.68 598.25 26.73 o 3 5 0 30.97 32.28 21.07 o 5 5 0 400.40 653.68 35.48 o 7 5 0 9238.80 9607.12 175.73 o 9 5 0 8529.88 8237.18 186.28 o 11 5 0 2550.35 2629.68 128.91 o 13 5 0 12543.56 12305.29 353.45 o 15 5 0 8639.02 8602.50 387.19 o 0 6 0 24886.62 24738.93 1048.91 o 2 6 0 8520.63 8452.46 176.95 o 4 6 0 27834.47 27382.36 497.84 o 6 6 0 4193.38 5603.86 382.50 o 8 6 0 14163.23 14042.45 292.53 o 10 6 0 622.34 602.12 55.77 o 12 6 0 9953.27 10419.26 240.85 o 14 6 0 439.40 467.65 69.31 o 1 7 0 473.15 506.72 55.97 o 3 7 0 3146.96 3128.42 140.84 o 5 7 0 865.91 788.93 56.27 o 7 7 0 7288.61 8005.33 324.19 o 9 7 0 694.98 682.19 136.47 o 11 7 0 5766.64 5753.17 215.81 o 0 8 0 8438.76 8400.81 330.07 o 2 8 0 3337.22 3580.26 285.63 o 4 8 0 5671.65 6226.16 187.13 o 6 8 0 2185.20 2180.79 118.30 o -19 1 1 379.28 493.40 73.65 o -17 1 1 199.91 152.53 42.68 o -15 1 1 58.49 81.77 39.07 o -13 1 1 4038.47 3818.61 108.29 o -11 1 1 1516.92 1438.98 48.29 o -9 1 1 3559.91 3319.50 73.00 o -7 1 1 1066.78 944.17 31.87 o -5 1 1 2747.45 2477.95 55.43 o -3 1 1 7841.30 8383.25 195.20 o -1 1 1 22307.84 21973.88 466.72 o 1 1 1 5220.58 5379.37 121.12 o 3 1 1 5877.90 6008.96 116.01 o 5 1 1 4063.25 4068.87 96.54 o 7 1 1 13539.35 14859.88 278.28 o 9 1 1 3570.85 3606.31 86.12 o 11 1 1 2864.96 2696.78 70.20 o 13 1 1 3849.47 3850.37 105.09 o 15 1 1 612.48 563.91 57.84 o 17 1 1 277.77 228.36 45.74 o 19 1 1 663.01 732.20 103.15 o -20 2 1 771.88 945.25 80.83 o -18 2 1 499.70 603.94 63.22 o -16 2 1 32.28 73.14 37.29 o -14 2 1 282.17 287.77 43.18 o -12 2 1 26.41 33.67 35.45 o -10 2 1 16437.20 16650.78 276.95 o -8 2 1 25632.14 27580.54 499.43 o -6 2 1 11775.48 11950.84 288.37 o -4 2 1 7612.18 7255.74 142.99 o -2 2 1 54.85 71.71 15.74 o 0 2 1 15702.09 16091.98 356.39 o 2 2 1 150016.30 153210.95 1932.89 o 4 2 1 37872.33 40025.62 705.80 o 6 2 1 16427.17 16543.50 306.02 o 8 2 1 73.62 50.78 16.82 o 10 2 1 7908.21 7848.99 206.37 o 12 2 1 5934.77 5835.46 144.59 o 14 2 1 9787.71 9301.95 213.67 o 16 2 1 6808.15 6159.59 164.77 o 18 2 1 4289.94 3856.95 129.58 o 20 2 1 84.95 110.44 51.52 o -19 3 1 173.81 155.97 54.13 o -17 3 1 495.62 589.19 77.53 o -15 3 1 1153.15 958.70 81.59 o -13 3 1 1610.28 1560.06 74.57 o -11 3 1 1054.66 1053.59 58.69 o -9 3 1 4161.28 4249.79 163.78 o -7 3 1 958.65 1008.60 66.17 o -5 3 1 3782.93 3565.65 87.66 o -3 3 1 83.01 110.58 10.80 o -1 3 1 924.80 851.30 38.79 o 1 3 1 1538.30 1523.46 41.69 o 3 3 1 6847.55 6801.86 102.81 o 5 3 1 1226.59 1129.36 79.57 o 7 3 1 9234.37 9596.47 288.20 o 9 3 1 463.75 507.79 52.42 o 11 3 1 134.69 115.11 41.47 o 13 3 1 2514.22 2536.23 93.22 o 15 3 1 318.02 307.72 47.56 o 17 3 1 282.33 340.77 54.99 o 19 3 1 248.18 305.73 100.49 o -18 4 1 0.65 115.84 67.32 o -16 4 1 149.73 119.90 66.17 o -14 4 1 522.13 368.05 68.42 o -12 4 1 2843.75 2727.98 133.30 o -10 4 1 63.65 86.56 44.71 o -8 4 1 2924.67 2958.17 118.94 o -6 4 1 6333.18 6848.00 127.69 o -4 4 1 1589.77 1540.14 37.59 o -2 4 1 5334.42 5336.70 80.28 o 0 4 1 15538.20 14888.66 195.72 o 2 4 1 76.74 127.60 14.65 o 4 4 1 26589.63 26674.41 369.58 o 6 4 1 60.12 108.98 20.34 o 8 4 1 7648.95 7433.99 214.31 o 10 4 1 20.66 60.13 41.93 o 12 4 1 3824.14 3443.77 192.01 o 14 4 1 1726.40 1442.66 82.39 o 16 4 1 3155.76 3015.62 149.22 o 18 4 1 28.49 199.94 104.73 o -17 5 1 902.28 1050.43 115.43 o -15 5 1 2695.18 2519.02 155.86 o -13 5 1 12.36 37.73 60.47 o -11 5 1 11071.23 11297.93 321.98 o -9 5 1 59.25 141.96 57.40 o -7 5 1 3048.87 2941.52 79.71 o -5 5 1 0.13 14.14 20.13 o -3 5 1 6876.77 6654.72 126.67 o -1 5 1 6577.04 6245.99 104.36 o 1 5 1 15848.41 15226.55 225.34 o 3 5 1 25.84 22.33 14.67 o 5 5 1 6528.76 6431.79 125.33 o 7 5 1 80.95 113.86 24.97 o 9 5 1 5326.34 5297.70 140.45 o 11 5 1 4424.20 4394.62 168.31 o 13 5 1 1111.00 1130.14 99.85 o 15 5 1 1773.69 1524.97 123.43 o -14 6 1 40.32 44.89 46.18 o -12 6 1 4922.69 4829.94 141.83 o -10 6 1 798.73 780.62 61.20 o -8 6 1 1241.33 1292.29 70.37 o -6 6 1 10.17 7.84 25.80 o -4 6 1 250.64 301.15 56.34 o -2 6 1 52.68 71.51 75.95 o 0 6 1 8209.43 7938.16 143.99 o 2 6 1 72.89 45.81 26.72 o 4 6 1 10806.41 10759.25 218.40 o 6 6 1 5733.19 5527.46 133.59 o 8 6 1 2713.56 2717.26 116.56 o 10 6 1 306.13 351.42 48.48 o 12 6 1 3686.70 3892.56 123.60 o 14 6 1 74.49 44.24 66.62 o -11 7 1 2114.07 2394.81 115.64 o -9 7 1 1590.42 1722.01 95.06 o -7 7 1 2200.58 2282.29 84.76 o -5 7 1 1299.30 1249.72 65.57 o -3 7 1 17.97 84.05 33.28 o -1 7 1 889.46 896.59 87.28 o 1 7 1 461.43 335.03 50.46 o 3 7 1 1771.51 1598.39 72.09 o 5 7 1 3191.41 3145.48 108.39 o 7 7 1 586.37 722.61 56.82 o 9 7 1 139.82 119.81 50.44 o 11 7 1 118.30 191.44 54.28 o -6 8 1 1362.42 1432.72 79.39 o -4 8 1 425.74 386.99 60.10 o -2 8 1 1671.05 1917.07 106.32 o 0 8 1 327.26 285.53 57.19 o 2 8 1 4802.04 4919.86 159.29 o 4 8 1 152.68 237.80 54.67 o 6 8 1 10792.17 10620.57 234.73 o -20 0 2 748.51 720.43 126.95 o -18 0 2 7211.54 7020.25 326.89 o -16 0 2 4640.98 4600.19 165.03 o -14 0 2 6245.81 5823.99 177.12 o -12 0 2 1749.22 1595.09 78.45 o -10 0 2 1490.33 1204.98 60.59 o -8 0 2 25505.12 26204.39 585.52 o -6 0 2 336.33 419.95 30.23 o -4 0 2 9723.76 11139.73 349.11 o -2 0 2 9390.84 9517.96 291.98 o 2 0 2 106.53 82.52 15.87 o 4 0 2 56440.10 62284.09 1866.14 o 6 0 2 37095.83 40852.02 1244.09 o 8 0 2 21538.61 19482.15 445.36 o 10 0 2 14863.71 15508.84 370.10 o 12 0 2 54849.64 52585.10 1162.15 o 14 0 2 213.94 355.30 68.23 o 16 0 2 26085.03 23637.24 567.44 o 18 0 2 198.77 247.55 82.52 o 20 0 2 17910.79 17185.65 656.96 o -19 1 2 3377.95 3123.86 143.42 o -17 1 2 261.93 283.61 46.86 o -15 1 2 3431.29 3342.96 108.65 o -13 1 2 6644.71 6318.42 129.55 o -11 1 2 43062.75 41192.51 646.34 o -9 1 2 19046.63 18324.60 298.84 o -7 1 2 46848.04 47152.82 724.10 o -5 1 2 34375.60 35032.73 537.29 o -3 1 2 35649.52 36153.54 633.61 o -1 1 2 1081.45 1065.41 31.18 o 1 1 2 12936.42 13480.53 292.86 o 3 1 2 351.87 499.73 32.57 o 5 1 2 19496.53 20639.55 448.29 o 7 1 2 9209.17 9502.49 187.93 o 9 1 2 29090.91 29287.73 534.82 o 11 1 2 127.47 203.43 31.61 o 13 1 2 2601.64 2430.47 71.60 o 15 1 2 6429.66 5815.87 152.64 o 17 1 2 581.29 588.71 58.74 o 19 1 2 2543.98 2426.97 132.39 o -20 2 2 5098.12 4462.59 165.40 o -18 2 2 2476.24 2325.59 102.25 o -16 2 2 7168.36 6946.49 179.27 o -14 2 2 1330.35 1090.79 66.35 o -12 2 2 50.22 74.38 28.80 o -10 2 2 288.58 235.19 22.27 o -8 2 2 1047.23 1282.64 36.47 o -6 2 2 2362.68 2002.31 93.58 o -4 2 2 70.36 72.84 14.43 o -2 2 2 1274.90 1661.61 60.48 o 0 2 2 26834.94 26999.11 497.60 o 2 2 2 166.94 248.34 10.96 o 4 2 2 40294.84 43730.16 946.19 o 6 2 2 26246.66 25778.35 465.72 o 8 2 2 25746.84 24661.51 452.79 o 10 2 2 16428.93 15283.28 466.34 o 12 2 2 18196.12 18163.98 361.56 o 14 2 2 11615.20 10876.40 241.77 o 16 2 2 3017.97 3270.93 113.39 o 18 2 2 13993.65 13075.29 297.90 o -19 3 2 37.94 20.21 63.69 o -17 3 2 5638.09 5656.71 163.75 o -15 3 2 1359.57 1521.03 104.92 o -13 3 2 8504.35 8445.43 198.33 o -11 3 2 6893.12 6486.42 156.98 o -9 3 2 42689.58 42701.98 781.58 o -7 3 2 12205.57 11975.23 240.19 o -5 3 2 53094.56 50626.38 893.08 o -3 3 2 3624.79 3362.11 57.98 o -1 3 2 11847.52 11141.41 160.43 o 1 3 2 148.26 148.37 11.59 o 3 3 2 25494.13 24471.67 308.55 o 5 3 2 97.26 162.62 20.38 o 7 3 2 29624.15 29513.28 536.28 o 9 3 2 437.16 413.34 120.60 o 11 3 2 6430.15 6357.06 194.03 o 13 3 2 1232.17 1270.59 90.25 o 15 3 2 858.74 820.70 64.71 o 17 3 2 7691.78 7237.70 192.61 o 19 3 2 288.51 287.54 58.74 o -18 4 2 2574.76 2573.54 311.02 o -16 4 2 2250.03 2203.64 163.45 o -14 4 2 431.03 327.02 67.32 o -12 4 2 893.02 819.03 83.03 o -10 4 2 1619.80 1776.76 107.65 o -8 4 2 5433.56 5641.22 182.49 o -6 4 2 9992.04 10077.43 175.90 o -4 4 2 137.39 190.17 16.05 o -2 4 2 3910.83 3511.66 83.62 o 0 4 2 2532.99 2864.41 50.99 o 2 4 2 63361.10 62308.16 767.34 o 4 4 2 2309.82 2716.55 53.92 o 6 4 2 57556.46 57641.03 872.04 o 8 4 2 5742.61 5674.87 344.35 o 10 4 2 23707.99 22865.96 549.82 o 12 4 2 344.47 399.72 61.68 o 14 4 2 22359.45 21814.02 442.56 o 16 4 2 1077.58 1235.49 152.07 o 18 4 2 8758.23 8571.82 287.23 o -17 5 2 2684.77 2581.07 166.64 o -15 5 2 3236.73 3238.62 163.64 o -13 5 2 2368.90 2359.57 203.12 o -11 5 2 3148.54 3016.67 153.93 o -9 5 2 15137.81 15190.72 333.20 o -7 5 2 15325.47 15348.44 261.82 o -5 5 2 12566.31 12471.21 214.98 o -3 5 2 7074.09 6853.38 129.14 o -1 5 2 9509.97 9202.13 144.24 o 1 5 2 2849.49 2657.99 57.27 o 3 5 2 6579.85 6615.09 101.16 o 5 5 2 3234.26 3175.79 91.16 o 7 5 2 4157.07 4187.06 156.12 o 9 5 2 334.59 395.77 66.35 o 11 5 2 984.12 913.58 87.44 o 13 5 2 52.77 74.67 59.44 o 15 5 2 51.07 55.67 66.17 o -14 6 2 533.75 674.52 67.53 o -12 6 2 226.55 284.77 70.86 o -10 6 2 423.79 466.71 75.59 o -8 6 2 353.66 400.41 40.27 o -6 6 2 1288.86 1283.40 56.91 o -4 6 2 6182.10 6152.43 145.73 o -2 6 2 491.25 458.02 38.97 o 0 6 2 6438.11 6322.74 120.55 o 2 6 2 985.58 1038.19 53.81 o 4 6 2 20357.97 20454.53 454.80 o 6 6 2 176.60 222.11 33.94 o 8 6 2 25034.34 24591.88 564.89 o 10 6 2 780.26 796.30 60.83 o 12 6 2 6472.45 6952.98 178.41 o 14 6 2 1301.65 1382.96 83.05 o -11 7 2 4156.85 4484.85 160.12 o -9 7 2 666.36 835.86 106.32 o -7 7 2 12323.81 12743.67 351.87 o -5 7 2 883.23 954.21 103.73 o -3 7 2 10734.63 11492.62 236.07 o -1 7 2 2157.15 2163.30 94.25 o 1 7 2 7333.74 7548.15 225.33 o 3 7 2 20.83 7.78 39.99 o 5 7 2 9221.71 9471.78 206.80 o 7 7 2 958.25 880.67 61.05 o 9 7 2 2876.25 2846.05 120.23 o 11 7 2 458.02 466.66 67.28 o -6 8 2 1164.97 1088.22 72.35 o -4 8 2 282.73 244.41 54.13 o -2 8 2 1033.09 1061.04 81.34 o 0 8 2 1333.31 1450.41 92.95 o 2 8 2 721.87 790.84 101.56 o 4 8 2 7544.84 7581.55 285.63 o 6 8 2 775.53 929.28 174.90 o -19 1 3 853.16 738.97 85.19 o -17 1 3 1662.58 1663.31 88.33 o -15 1 3 721.01 742.89 72.50 o -13 1 3 140.18 122.21 25.57 o -11 1 3 408.79 362.70 30.03 o -9 1 3 6750.76 6881.64 134.84 o -7 1 3 2695.01 2804.72 84.75 o -5 1 3 3916.02 4018.81 73.98 o -3 1 3 96.15 118.90 31.02 o -1 1 3 15843.83 17208.40 381.19 o 1 1 3 4959.82 5624.90 92.41 o 3 1 3 1131.05 1288.85 48.21 o 5 1 3 5629.57 5909.24 121.42 o 7 1 3 5974.91 5944.10 128.08 o 9 1 3 1903.60 1909.56 62.67 o 11 1 3 4804.80 4641.62 117.80 o 13 1 3 1079.71 1076.40 54.51 o 15 1 3 2558.12 2427.27 98.14 o 17 1 3 1123.60 1081.09 73.89 o 19 1 3 1732.40 1700.63 95.85 o -20 2 3 2753.92 2567.99 117.28 o -18 2 3 4125.30 3801.92 128.03 o -16 2 3 3703.32 3746.25 140.34 o -14 2 3 14.97 39.74 38.54 o -12 2 3 23.78 39.60 27.09 o -10 2 3 6.53 -0.72 20.41 o -8 2 3 2285.04 2120.54 63.67 o -6 2 3 23152.97 24390.78 449.91 o -4 2 3 15452.25 15075.67 280.18 o -2 2 3 10622.38 11521.48 162.92 o 0 2 3 41642.41 43252.91 703.77 o 2 2 3 474.76 328.42 13.17 o 4 2 3 23751.92 25354.24 457.43 o 6 2 3 23618.92 24163.25 443.36 o 8 2 3 1706.34 1725.53 66.06 o 10 2 3 26.26 49.04 24.15 o 12 2 3 112.98 208.76 50.78 o 14 2 3 3663.75 3672.71 114.56 o 16 2 3 5658.73 5389.32 153.25 o 18 2 3 7468.31 6848.11 186.66 o -19 3 3 45.97 -18.87 62.72 o -17 3 3 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