#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221044.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_2221044_Fobs loop_ _publ_author_name 'Chu, Zhao-lian' _publ_section_title ; Poly[[[diisothiocyanatocobalt(II)]-bis[\m-4-tert-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]] dimethylformamide disolvate dihydrate] ; _journal_coeditor_code CV2519 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m288 _journal_volume 65 _journal_year 2009 _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 112.992 _cell_angle_gamma 90.000 _cell_length_a 12.5607 _cell_length_b 20.6600 _cell_length_c 10.5708 _exptl_crystal_F_000 1034.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file cv2519Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.97 _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 2 0 0 416.70 340.03 19.63 o 3 0 0 28390.24 29296.58 985.28 o 4 0 0 5073.48 5273.47 334.65 o 5 0 0 9758.42 9375.22 158.28 o 6 0 0 7930.57 7800.68 157.74 o 7 0 0 5.68 20.65 27.51 o 8 0 0 2072.46 1969.45 93.46 o 9 0 0 430.72 462.72 51.48 o 10 0 0 23.40 11.61 26.20 o 11 0 0 1357.75 1284.13 139.87 o 12 0 0 278.22 381.71 86.07 o 13 0 0 23.84 50.60 61.65 o 14 0 0 49.09 74.02 77.34 o 1 1 0 1053.76 935.80 21.26 o 2 1 0 346.32 411.53 14.99 o 3 1 0 125.65 147.26 12.59 o 4 1 0 400.93 459.51 22.53 o 5 1 0 89.85 110.78 13.88 o 6 1 0 474.98 448.36 28.04 o 7 1 0 216.47 230.23 23.20 o 8 1 0 45.90 64.68 18.55 o 9 1 0 25.66 20.80 17.06 o 10 1 0 564.24 565.56 49.35 o 11 1 0 97.88 121.91 64.96 o 12 1 0 23.53 5.56 36.13 o 13 1 0 0.08 0.00 39.35 o 14 1 0 3.90 3.31 64.08 o 0 2 0 2439.36 2671.12 59.11 o 1 2 0 4408.82 4548.92 81.59 o 2 2 0 1662.86 1610.51 32.85 o 3 2 0 2394.64 2535.45 44.06 o 4 2 0 715.89 728.48 27.98 o 5 2 0 1851.29 1939.68 50.08 o 6 2 0 817.88 675.98 33.50 o 7 2 0 192.30 179.66 20.91 o 8 2 0 1038.00 986.16 47.17 o 9 2 0 1869.11 1915.22 69.44 o 10 2 0 328.37 257.33 36.71 o 11 2 0 341.98 356.65 44.68 o 12 2 0 131.18 160.06 47.59 o 13 2 0 2.42 40.96 44.06 o 14 2 0 70.56 160.09 86.73 o 1 3 0 29.42 24.84 5.81 o 2 3 0 16691.64 17273.45 418.85 o 3 3 0 7956.42 8368.25 164.74 o 4 3 0 184.47 167.85 14.94 o 5 3 0 3543.73 3374.65 67.15 o 6 3 0 255.52 264.49 24.78 o 7 3 0 292.42 288.95 24.99 o 8 3 0 455.63 418.84 32.20 o 9 3 0 433.31 427.16 42.92 o 10 3 0 38.02 49.39 25.31 o 11 3 0 41.09 74.97 27.24 o 12 3 0 0.18 16.89 37.45 o 13 3 0 11.01 14.92 63.42 o 14 3 0 4.14 0.00 75.24 o 0 4 0 7452.19 7899.33 113.41 o 1 4 0 3854.75 4132.53 62.79 o 2 4 0 638.29 633.49 22.05 o 3 4 0 2474.17 2381.53 48.42 o 4 4 0 220.45 269.33 16.25 o 5 4 0 3.60 14.77 9.32 o 6 4 0 819.67 797.73 35.67 o 7 4 0 129.79 143.58 18.77 o 8 4 0 792.25 773.00 41.63 o 9 4 0 572.21 473.70 45.46 o 10 4 0 3.44 0.00 21.12 o 11 4 0 34.74 51.47 25.72 o 12 4 0 24.90 45.13 35.24 o 13 4 0 7.85 0.00 59.00 o 14 4 0 16.39 56.57 91.59 o 1 5 0 2702.48 2752.65 37.86 o 2 5 0 3852.13 3878.29 55.74 o 3 5 0 2131.38 2238.49 50.65 o 4 5 0 3882.24 3847.01 80.06 o 5 5 0 602.61 706.84 31.48 o 6 5 0 0.14 13.27 9.73 o 7 5 0 153.69 193.38 21.01 o 8 5 0 18.25 30.80 18.40 o 9 5 0 296.93 257.99 35.75 o 10 5 0 8.91 15.46 20.95 o 11 5 0 106.57 115.87 38.99 o 12 5 0 3.46 29.79 34.54 o 13 5 0 9.86 8.51 58.89 o 0 6 0 17820.02 18746.48 300.53 o 1 6 0 6608.08 6732.47 60.34 o 2 6 0 3.30 7.64 7.72 o 3 6 0 27.81 27.39 9.46 o 4 6 0 164.46 173.43 17.22 o 5 6 0 26.04 19.69 9.77 o 6 6 0 276.94 221.09 28.39 o 7 6 0 13.13 11.73 15.89 o 8 6 0 290.94 301.40 35.34 o 9 6 0 180.22 178.92 31.68 o 10 6 0 190.33 181.63 65.41 o 11 6 0 76.81 90.11 35.49 o 12 6 0 5.51 0.93 29.67 o 13 6 0 28.76 61.43 73.36 o 1 7 0 58.30 92.33 9.24 o 2 7 0 1582.83 1584.97 33.95 o 3 7 0 419.66 383.51 22.04 o 4 7 0 82.74 57.98 12.70 o 5 7 0 2108.22 2253.58 64.89 o 6 7 0 1.59 4.11 10.11 o 7 7 0 89.00 96.71 23.45 o 8 7 0 306.09 255.33 33.30 o 9 7 0 15.31 3.09 25.91 o 10 7 0 7.63 13.97 24.53 o 11 7 0 132.41 162.81 43.65 o 12 7 0 0.39 46.75 35.25 o 13 7 0 6.26 13.48 40.72 o 0 8 0 4409.55 5104.80 84.82 o 1 8 0 11641.96 12829.72 97.26 o 2 8 0 5033.08 5074.99 64.67 o 3 8 0 618.52 598.02 23.49 o 4 8 0 3.06 12.36 10.46 o 5 8 0 521.89 521.62 30.84 o 6 8 0 383.54 390.60 29.70 o 7 8 0 915.99 878.25 99.15 o 8 8 0 568.99 578.51 63.47 o 9 8 0 177.98 121.49 35.85 o 10 8 0 338.72 289.23 52.96 o 11 8 0 80.04 97.13 37.72 o 12 8 0 6.69 32.74 34.80 o 13 8 0 57.54 104.79 47.49 o 1 9 0 414.96 517.38 20.62 o 2 9 0 2391.08 2338.96 46.23 o 3 9 0 47.34 61.55 10.84 o 4 9 0 610.79 553.65 29.91 o 5 9 0 217.46 183.66 20.28 o 6 9 0 724.06 809.42 43.59 o 7 9 0 27.95 33.23 22.43 o 8 9 0 182.15 158.11 39.72 o 9 9 0 481.08 423.30 60.38 o 10 9 0 36.91 53.58 32.44 o 11 9 0 98.15 82.08 43.03 o 12 9 0 3.78 10.42 33.46 o 13 9 0 54.08 76.75 59.49 o 0 10 0 8059.61 9175.84 128.41 o 1 10 0 9445.33 9790.88 93.69 o 2 10 0 8255.27 8508.38 86.70 o 3 10 0 607.73 607.01 25.80 o 4 10 0 2344.84 2247.10 94.94 o 5 10 0 1064.18 921.66 43.69 o 6 10 0 839.22 765.60 88.61 o 7 10 0 3021.97 2594.75 127.93 o 8 10 0 1403.20 1296.58 95.66 o 9 10 0 286.44 290.95 52.39 o 10 10 0 570.08 559.67 70.58 o 11 10 0 228.31 224.53 50.66 o 12 10 0 156.62 186.60 50.73 o 13 10 0 231.55 342.20 69.96 o 1 11 0 993.92 1096.28 32.80 o 2 11 0 1873.35 1874.46 42.37 o 3 11 0 326.17 340.68 20.97 o 4 11 0 92.86 101.81 21.43 o 5 11 0 91.09 78.20 22.30 o 6 11 0 103.20 94.76 24.36 o 7 11 0 361.07 340.17 41.54 o 8 11 0 0.92 20.62 26.61 o 9 11 0 366.84 394.69 59.22 o 10 11 0 227.55 166.62 42.53 o 11 11 0 5.81 24.67 30.18 o 12 11 0 0.24 32.16 38.36 o 0 12 0 1156.72 1330.21 53.44 o 1 12 0 1138.03 1068.67 33.84 o 2 12 0 950.10 964.89 32.16 o 3 12 0 367.42 441.38 26.90 o 4 12 0 144.33 169.39 27.14 o 5 12 0 74.66 69.24 21.63 o 6 12 0 33.27 47.22 20.87 o 7 12 0 1602.15 1520.53 83.21 o 8 12 0 48.96 51.49 29.27 o 9 12 0 187.64 196.75 45.45 o 10 12 0 497.50 478.08 86.78 o 11 12 0 9.46 67.36 35.45 o 12 12 0 15.97 50.32 46.51 o 1 13 0 0.02 5.34 8.98 o 2 13 0 21.04 29.39 11.01 o 3 13 0 0.56 0.00 10.71 o 4 13 0 13.62 0.00 15.79 o 5 13 0 351.36 319.90 37.67 o 6 13 0 50.45 75.88 24.10 o 7 13 0 4.31 31.53 21.79 o 8 13 0 18.81 30.96 24.70 o 9 13 0 35.85 69.64 36.01 o 10 13 0 0.49 28.45 34.42 o 11 13 0 0.08 25.16 30.06 o 12 13 0 45.20 83.88 43.44 o 0 14 0 1061.03 991.16 50.99 o 1 14 0 1587.60 1771.38 47.25 o 2 14 0 2262.53 2307.33 62.69 o 3 14 0 247.53 210.98 22.07 o 4 14 0 208.07 231.16 26.82 o 5 14 0 17.02 10.55 18.16 o 6 14 0 19.13 12.45 20.33 o 7 14 0 375.65 404.18 47.39 o 8 14 0 226.45 184.66 36.78 o 9 14 0 54.64 66.09 34.10 o 10 14 0 23.06 38.06 29.02 o 11 14 0 9.55 48.73 36.12 o 1 15 0 22.22 24.14 12.91 o 2 15 0 39.18 70.62 16.17 o 3 15 0 779.77 773.87 45.64 o 4 15 0 2.19 17.12 15.15 o 5 15 0 2010.32 1864.69 90.27 o 6 15 0 15.80 25.25 21.68 o 7 15 0 128.05 109.03 30.11 o 8 15 0 97.88 75.25 27.31 o 9 15 0 8.42 43.94 32.76 o 10 15 0 1.47 25.93 29.20 o 11 15 0 4.40 42.73 35.33 o 0 16 0 7.25 0.00 18.35 o 1 16 0 469.20 528.96 33.08 o 2 16 0 623.30 559.94 34.72 o 3 16 0 537.60 621.43 42.37 o 4 16 0 352.87 401.05 37.35 o 5 16 0 410.66 361.85 45.49 o 6 16 0 353.30 321.80 43.49 o 7 16 0 226.88 233.69 39.24 o 8 16 0 254.75 261.48 41.76 o 9 16 0 63.67 116.06 40.00 o 10 16 0 35.45 116.48 40.92 o 11 16 0 4.05 22.42 35.06 o 1 17 0 50.11 51.37 17.21 o 2 17 0 91.41 78.55 18.84 o 3 17 0 284.09 283.45 31.42 o 4 17 0 883.18 863.16 67.60 o 5 17 0 167.59 118.17 39.39 o 6 17 0 2.25 13.91 21.54 o 7 17 0 1.00 11.57 21.40 o 8 17 0 3.79 29.93 26.82 o 9 17 0 0.56 28.76 32.28 o 10 17 0 2.55 14.35 33.42 o 0 18 0 167.12 151.32 33.47 o 1 18 0 121.53 130.62 22.71 o 2 18 0 24.06 51.80 22.02 o 3 18 0 225.63 266.42 31.85 o 4 18 0 196.26 171.65 28.31 o 5 18 0 44.31 68.82 27.07 o 6 18 0 274.86 321.19 44.06 o 7 18 0 586.04 680.84 64.46 o 8 18 0 318.43 380.75 52.51 o 9 18 0 183.14 183.72 49.84 o 10 18 0 48.32 47.07 40.11 o 1 19 0 7.90 15.09 17.99 o 2 19 0 113.79 148.45 30.55 o 3 19 0 25.03 28.26 20.25 o 4 19 0 105.44 117.05 30.01 o 5 19 0 81.92 93.63 28.73 o 6 19 0 64.44 76.22 27.84 o 7 19 0 62.65 57.72 27.25 o 8 19 0 11.22 53.62 30.08 o 9 19 0 42.77 50.78 43.56 o 0 20 0 884.53 863.35 75.53 o 1 20 0 1258.74 1131.96 72.39 o 2 20 0 1750.63 1641.97 87.55 o 3 20 0 937.48 865.42 83.29 o 4 20 0 506.12 572.35 70.36 o 5 20 0 503.40 527.90 56.60 o 6 20 0 500.83 511.85 56.79 o 7 20 0 189.22 233.80 43.30 o 8 20 0 173.08 282.17 49.90 o 1 21 0 9.06 5.00 19.38 o 2 21 0 158.64 195.17 34.63 o 3 21 0 107.05 91.20 34.47 o 4 21 0 23.55 14.95 26.33 o 5 21 0 80.18 97.46 35.57 o 6 21 0 10.75 41.06 29.13 o 7 21 0 59.08 81.10 35.47 o 8 21 0 57.42 114.97 41.14 o 0 22 0 303.60 309.68 73.36 o 1 22 0 182.86 209.94 37.21 o 2 22 0 128.13 161.24 43.55 o 3 22 0 293.65 273.27 50.90 o 4 22 0 28.70 47.56 34.47 o 5 22 0 1.09 32.62 33.41 o 6 22 0 53.58 63.26 41.82 o 7 22 0 44.75 68.41 45.71 o 1 23 0 0.32 8.79 28.02 o 2 23 0 2.39 23.30 30.41 o 3 23 0 3.77 0.50 24.60 o 4 23 0 8.42 33.73 34.96 o 5 23 0 0.75 24.13 34.71 o 6 23 0 23.43 15.31 36.78 o 0 24 0 37.96 118.11 60.88 o 1 24 0 3.04 54.91 44.30 o 2 24 0 26.14 59.66 50.05 o 3 24 0 66.83 50.06 37.98 o 4 24 0 7.78 27.88 35.81 o 1 25 0 0.59 20.77 52.70 o 2 25 0 4.86 2.76 43.09 o -14 1 1 7.88 58.22 62.64 o -13 1 1 14.54 0.00 33.45 o -12 1 1 27.07 15.92 31.68 o -11 1 1 136.48 134.80 31.96 o -10 1 1 1224.86 1230.25 59.30 o -9 1 1 2771.15 2928.38 84.16 o -8 1 1 1382.00 1241.94 52.08 o -7 1 1 4424.01 4338.19 88.45 o -6 1 1 739.57 688.94 33.18 o -5 1 1 241.74 220.39 18.36 o -4 1 1 5649.62 5523.85 74.66 o -3 1 1 8144.50 8459.77 94.76 o -2 1 1 1484.80 1576.84 32.83 o -1 1 1 2980.77 3229.27 75.02 o 0 1 1 1375.66 1368.96 22.72 o 1 1 1 4350.74 4593.45 50.14 o 2 1 1 21236.33 22113.85 309.54 o 3 1 1 949.73 960.09 29.36 o 4 1 1 1476.19 1428.69 40.35 o 5 1 1 1748.49 1722.18 49.20 o 6 1 1 131.11 166.11 18.72 o 7 1 1 1410.28 1491.27 54.53 o 8 1 1 1125.23 1023.15 57.77 o 9 1 1 21.06 34.70 20.50 o 10 1 1 106.20 84.66 38.33 o 11 1 1 7.05 14.42 35.48 o 12 1 1 20.52 47.80 40.34 o 13 1 1 254.37 356.60 67.21 o -14 2 1 3.17 11.27 61.87 o -13 2 1 29.69 30.82 48.50 o -12 2 1 14.24 20.52 26.70 o -11 2 1 66.55 69.93 27.67 o -10 2 1 335.71 348.77 34.25 o -9 2 1 24.13 46.96 17.37 o -8 2 1 343.36 340.07 29.28 o -7 2 1 9.26 41.56 13.70 o -6 2 1 361.39 392.44 25.52 o -5 2 1 285.53 264.43 19.38 o -4 2 1 256.54 260.61 17.66 o -3 2 1 6940.13 7408.89 88.36 o -2 2 1 0.98 0.00 8.90 o -1 2 1 7411.85 7147.97 83.46 o 0 2 1 590.31 505.71 15.38 o 1 2 1 6580.82 7292.63 68.91 o 2 2 1 4543.69 4694.63 74.10 o 3 2 1 7.34 10.84 7.26 o 4 2 1 719.58 748.28 29.11 o 5 2 1 272.27 293.80 21.47 o 6 2 1 0.96 3.80 10.55 o 7 2 1 84.05 84.33 16.64 o 8 2 1 45.55 86.03 23.31 o 9 2 1 8.67 14.00 20.12 o 10 2 1 312.22 267.69 38.65 o 11 2 1 0.46 4.21 31.94 o 12 2 1 2.79 11.44 34.50 o 13 2 1 4.04 27.61 42.11 o -14 3 1 26.61 69.27 77.56 o -13 3 1 17.43 21.99 57.78 o -12 3 1 6.18 51.76 33.16 o -11 3 1 53.44 48.16 25.49 o -10 3 1 982.55 1023.40 65.00 o -9 3 1 293.08 319.38 30.50 o -8 3 1 8.22 12.68 13.23 o -7 3 1 343.12 354.14 26.84 o -6 3 1 1090.56 1377.47 56.04 o -5 3 1 487.61 563.46 27.38 o -4 3 1 1049.80 1128.04 39.98 o -3 3 1 14264.02 14935.30 347.71 o -2 3 1 2147.72 2090.46 46.68 o -1 3 1 833.02 955.25 23.21 o 0 3 1 5042.79 5212.00 65.13 o 1 3 1 11367.02 11515.86 131.06 o 2 3 1 6317.89 6443.08 126.01 o 3 3 1 2240.60 2288.08 48.09 o 4 3 1 1619.75 1526.84 60.93 o 5 3 1 600.27 511.22 26.83 o 6 3 1 15.76 26.95 12.22 o 7 3 1 1068.76 915.46 49.90 o 8 3 1 658.96 648.44 49.18 o 9 3 1 83.59 94.31 25.16 o 10 3 1 162.39 153.09 32.06 o 11 3 1 339.05 344.05 57.40 o 12 3 1 275.05 242.25 55.87 o 13 3 1 277.83 278.75 93.14 o -14 4 1 0.13 0.00 67.50 o -13 4 1 25.97 13.07 34.29 o -12 4 1 31.81 6.40 28.44 o -11 4 1 0.10 9.57 22.53 o -10 4 1 155.65 179.79 33.22 o -9 4 1 767.51 823.94 45.74 o -8 4 1 47.95 67.81 17.34 o -7 4 1 606.00 555.65 32.98 o -6 4 1 2.70 25.74 11.18 o -5 4 1 1151.87 1108.50 58.04 o -4 4 1 4243.30 4601.28 174.12 o -3 4 1 50.22 64.97 10.09 o -2 4 1 6944.31 7175.80 77.84 o -1 4 1 11247.54 11870.13 133.73 o 0 4 1 19287.96 20775.74 323.06 o 1 4 1 5555.71 5720.75 81.28 o 2 4 1 10.17 0.00 8.30 o 3 4 1 423.20 483.85 25.18 o 4 4 1 3713.50 4095.67 58.85 o 5 4 1 18.66 22.28 9.26 o 6 4 1 0.63 8.51 10.64 o 7 4 1 0.50 9.26 16.79 o 8 4 1 392.90 371.33 38.76 o 9 4 1 389.24 323.17 38.38 o 10 4 1 30.57 9.80 22.36 o 11 4 1 195.24 177.23 45.68 o 12 4 1 0.98 7.84 52.48 o 13 4 1 6.82 75.24 73.91 o -14 5 1 12.50 0.00 65.74 o -13 5 1 0.36 13.90 38.06 o -12 5 1 40.17 81.27 34.51 o -11 5 1 2.66 2.47 24.80 o -10 5 1 746.26 767.22 57.70 o -9 5 1 2079.81 1901.26 136.94 o -8 5 1 1133.19 1095.22 48.15 o -7 5 1 3208.39 3257.14 75.84 o -6 5 1 1832.68 2076.02 68.30 o -5 5 1 60.91 75.92 16.12 o -4 5 1 3499.91 3113.71 122.91 o -3 5 1 2614.75 2536.93 64.60 o -2 5 1 94.95 73.63 11.29 o -1 5 1 20013.94 21984.65 142.94 o 0 5 1 975.12 984.41 21.60 o 1 5 1 9265.87 9841.39 155.39 o 2 5 1 2487.26 2342.86 50.14 o 3 5 1 6228.92 6381.80 90.87 o 4 5 1 4449.51 4334.40 58.58 o 5 5 1 1206.46 1154.10 34.86 o 6 5 1 251.66 204.45 20.32 o 7 5 1 2177.85 2136.34 82.52 o 8 5 1 274.52 241.73 33.67 o 9 5 1 139.78 148.42 31.14 o 10 5 1 443.21 424.86 46.88 o 11 5 1 132.46 114.34 37.70 o 12 5 1 152.40 111.59 67.06 o 13 5 1 81.27 86.18 76.67 o -14 6 1 20.04 42.54 72.81 o -13 6 1 120.33 144.82 48.37 o -12 6 1 109.48 128.41 40.05 o -11 6 1 4.55 5.71 26.07 o -10 6 1 0.03 5.34 23.51 o -9 6 1 226.62 255.83 35.47 o -8 6 1 392.74 388.63 30.22 o -7 6 1 918.07 999.53 42.60 o -6 6 1 978.00 866.44 47.59 o -5 6 1 524.82 411.11 28.02 o -4 6 1 478.17 503.79 23.87 o -3 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