#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219194.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_2219194_Fobs loop_ _publ_author_name 'Zhang, Zhong' 'Geng, Zhi-Rong' 'Zhao, Qun' 'Wang, Zhi-Lin' _publ_section_title ; Dichlorido(dimethylformamide-\kO)[1,4,7-tris(2-cyanoethyl)-1,4,7-triazacyclononane-\k^3^N^1^,N^4^,N^7^]cobalt(II) ; _journal_coeditor_code WW2123 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1041 _journal_page_last m1042 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.936 _cell_angle_gamma 90.000 _cell_length_a 9.7873 _cell_length_b 19.7100 _cell_length_c 12.3705 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ww2123Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 88 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1549.97 1523.55 32.50 o 4 0 0 34104.95 33718.78 152.48 o 6 0 0 196.82 198.10 18.75 o 8 0 0 2815.25 2853.38 129.36 o 10 0 0 426.25 416.82 63.12 o 1 1 0 1997.14 2137.32 141.23 o 2 1 0 22352.99 21589.74 578.99 o 3 1 0 559.41 646.79 76.24 o 4 1 0 83.78 98.74 171.23 o 5 1 0 466.21 485.55 37.19 o 6 1 0 365.68 371.83 75.78 o 7 1 0 66.37 118.05 53.98 o 8 1 0 109.77 143.63 70.28 o 9 1 0 0.82 44.46 69.81 o 10 1 0 51.99 11.25 6.25 o 11 1 0 29.41 74.49 90.01 o 1 2 0 729.38 800.28 83.57 o 2 2 0 414.90 415.51 26.09 o 3 2 0 12.44 110.57 37.27 o 4 2 0 11076.21 10299.25 201.66 o 5 2 0 450.43 446.26 46.38 o 6 2 0 0.90 27.99 32.71 o 7 2 0 783.02 911.62 19.57 o 8 2 0 921.76 1360.45 94.34 o 9 2 0 10.52 24.60 21.56 o 10 2 0 66.93 78.74 58.12 o 11 2 0 6.87 51.24 44.37 o 1 3 0 3120.68 3424.86 65.14 o 2 3 0 642.43 729.38 57.18 o 3 3 0 3363.40 3528.52 44.54 o 4 3 0 119.08 162.06 19.98 o 5 3 0 765.52 852.59 66.53 o 6 3 0 4.39 24.18 14.77 o 7 3 0 183.43 192.70 67.88 o 8 3 0 40.53 92.37 87.63 o 9 3 0 1633.38 1914.22 83.74 o 10 3 0 8.15 52.79 49.28 o 11 3 0 146.65 225.60 94.99 o 0 4 0 7396.03 7058.11 110.11 o 1 4 0 3.89 35.00 40.82 o 2 4 0 7267.89 6997.54 56.34 o 3 4 0 90.81 182.85 85.90 o 4 4 0 5240.87 5200.93 74.60 o 5 4 0 123.80 148.73 15.61 o 6 4 0 625.27 681.87 65.59 o 7 4 0 104.97 70.02 38.51 o 8 4 0 6.82 52.94 94.73 o 9 4 0 54.41 44.99 20.00 o 10 4 0 42.51 84.87 88.26 o 11 4 0 9.27 101.86 173.10 o 1 5 0 112.14 140.19 16.26 o 2 5 0 6229.04 5988.49 237.17 o 3 5 0 3024.09 3363.31 81.84 o 4 5 0 2368.99 2256.76 53.12 o 5 5 0 4678.22 4504.36 61.36 o 6 5 0 629.41 541.82 40.62 o 7 5 0 2921.04 3209.71 98.37 o 8 5 0 162.79 215.12 38.51 o 9 5 0 3091.92 2850.36 194.35 o 10 5 0 11.91 13.12 5.60 o 11 5 0 420.84 493.82 82.99 o 0 6 0 565.36 685.29 51.09 o 1 6 0 304.50 358.91 16.79 o 2 6 0 1556.55 1671.46 113.91 o 3 6 0 17.41 31.17 18.14 o 4 6 0 67.25 65.60 15.03 o 5 6 0 327.99 377.18 33.27 o 6 6 0 3324.00 3256.13 70.27 o 7 6 0 69.51 106.18 30.51 o 8 6 0 377.91 445.86 67.80 o 9 6 0 142.39 149.21 18.94 o 10 6 0 14.33 29.21 77.40 o 11 6 0 1.20 32.88 23.53 o 1 7 0 3641.63 3548.10 68.73 o 2 7 0 1445.94 1610.62 78.56 o 3 7 0 3709.48 3768.01 55.46 o 4 7 0 1823.49 1922.28 75.99 o 5 7 0 1623.02 1968.97 102.83 o 6 7 0 7.61 62.94 63.45 o 7 7 0 925.36 1028.10 65.11 o 8 7 0 753.97 703.72 39.68 o 9 7 0 1375.40 1313.03 124.67 o 10 7 0 0.77 42.53 64.24 o 11 7 0 189.91 140.13 9.06 o 0 8 0 1100.47 1099.49 115.27 o 1 8 0 3005.08 2916.15 29.03 o 2 8 0 1165.50 1309.47 42.41 o 3 8 0 1463.70 1806.46 73.65 o 4 8 0 6101.80 5561.89 120.30 o 5 8 0 78.03 156.31 46.50 o 6 8 0 3640.22 3364.23 66.24 o 7 8 0 695.16 682.10 57.52 o 8 8 0 1631.12 1624.66 241.22 o 9 8 0 288.34 383.09 92.45 o 10 8 0 0.39 21.58 47.48 o 11 8 0 154.82 182.26 37.18 o 1 9 0 10566.95 11038.70 251.90 o 2 9 0 70.04 53.20 21.43 o 3 9 0 2.87 46.00 62.22 o 4 9 0 1290.73 1652.32 116.21 o 5 9 0 1014.49 1007.57 26.94 o 6 9 0 359.66 450.26 85.45 o 7 9 0 1715.46 1739.41 60.49 o 8 9 0 283.01 283.05 34.80 o 9 9 0 263.86 220.19 16.56 o 10 9 0 79.49 124.95 118.98 o 11 9 0 37.63 137.66 97.20 o 0 10 0 17155.61 16919.50 320.71 o 1 10 0 2423.16 2376.06 94.01 o 2 10 0 610.26 697.84 34.90 o 3 10 0 1398.57 1495.32 19.76 o 4 10 0 9008.05 8446.40 51.43 o 5 10 0 1174.20 1211.44 101.42 o 6 10 0 1855.21 1756.82 32.13 o 7 10 0 86.64 105.65 81.55 o 8 10 0 690.61 619.53 64.25 o 9 10 0 144.12 267.15 112.24 o 10 10 0 8.41 66.93 76.60 o 1 11 0 131.77 95.38 20.61 o 2 11 0 1821.41 1863.26 145.82 o 3 11 0 3.04 33.18 16.20 o 4 11 0 620.22 671.05 40.18 o 5 11 0 144.74 171.08 68.61 o 6 11 0 724.77 623.03 74.37 o 7 11 0 20.66 73.10 98.49 o 8 11 0 92.73 116.68 39.67 o 9 11 0 15.04 56.21 44.19 o 10 11 0 195.96 229.85 49.37 o 0 12 0 1219.36 1330.85 117.01 o 1 12 0 19.13 49.71 15.47 o 2 12 0 1013.66 961.93 45.57 o 3 12 0 984.01 846.18 36.78 o 4 12 0 4095.08 3827.77 97.10 o 5 12 0 18.07 23.13 37.40 o 6 12 0 446.85 476.30 108.21 o 7 12 0 590.25 666.14 117.63 o 8 12 0 726.06 702.14 55.84 o 9 12 0 0.54 9.62 24.44 o 10 12 0 13.77 23.12 88.11 o 1 13 0 2119.82 2000.21 31.44 o 2 13 0 7.76 18.81 10.37 o 3 13 0 853.35 798.74 35.64 o 4 13 0 393.02 368.79 32.99 o 5 13 0 464.90 513.10 17.71 o 6 13 0 1115.60 1619.12 98.40 o 7 13 0 202.27 295.01 95.52 o 8 13 0 21.55 37.63 98.50 o 9 13 0 8.67 16.65 24.38 o 10 13 0 475.91 465.57 109.36 o 0 14 0 74.88 52.03 24.67 o 1 14 0 341.29 306.78 36.58 o 2 14 0 0.60 17.57 37.33 o 3 14 0 1198.09 1069.60 49.77 o 4 14 0 349.14 348.81 59.41 o 5 14 0 445.46 521.33 54.18 o 6 14 0 0.99 16.95 39.98 o 7 14 0 127.82 134.99 45.50 o 8 14 0 921.19 899.20 39.52 o 9 14 0 1.04 2.77 5.94 o 1 15 0 37.90 90.09 79.36 o 2 15 0 163.00 232.63 50.93 o 3 15 0 759.62 743.94 33.23 o 4 15 0 210.92 241.90 32.99 o 5 15 0 746.10 711.05 26.35 o 6 15 0 1678.40 1690.69 108.78 o 7 15 0 339.14 307.33 14.39 o 8 15 0 39.55 56.19 35.99 o 9 15 0 89.79 94.93 64.89 o 0 16 0 397.11 311.01 43.91 o 1 16 0 28.49 31.26 5.61 o 2 16 0 7.16 30.36 28.81 o 3 16 0 51.84 89.82 13.13 o 4 16 0 16.70 65.26 32.66 o 5 16 0 31.73 38.78 8.05 o 6 16 0 0.05 5.41 21.45 o 7 16 0 92.13 156.54 23.05 o 8 16 0 89.10 163.86 33.82 o 9 16 0 4.45 12.23 25.85 o 1 17 0 188.81 177.61 27.02 o 2 17 0 20.81 18.98 11.75 o 3 17 0 2109.39 2144.19 143.44 o 4 17 0 83.15 94.19 35.95 o 5 17 0 417.37 443.15 53.73 o 6 17 0 444.14 448.38 30.12 o 7 17 0 340.28 336.17 65.70 o 8 17 0 12.71 39.31 41.71 o 0 18 0 105.93 69.99 16.25 o 1 18 0 592.53 636.83 79.87 o 2 18 0 83.92 116.50 41.83 o 3 18 0 829.34 776.79 16.74 o 4 18 0 200.22 242.30 47.06 o 5 18 0 478.13 523.22 39.45 o 6 18 0 17.81 36.64 22.41 o 7 18 0 257.53 303.56 54.91 o 8 18 0 3.18 1.28 1.56 o 1 19 0 506.99 612.98 61.63 o 2 19 0 0.12 16.34 5.57 o 3 19 0 224.18 344.55 34.81 o 4 19 0 157.78 148.87 43.53 o 5 19 0 381.77 428.99 22.03 o 6 19 0 160.66 178.65 79.30 o 7 19 0 110.04 160.60 66.24 o 0 20 0 364.21 416.20 83.74 o 1 20 0 732.77 653.32 75.42 o 2 20 0 2.78 14.14 12.38 o 3 20 0 1310.91 1162.01 45.73 o 4 20 0 22.23 22.62 8.44 o 5 20 0 447.62 415.82 33.01 o 6 20 0 0.51 18.88 22.43 o 1 21 0 14.83 74.21 56.60 o 2 21 0 58.38 94.82 24.37 o 3 21 0 69.40 94.37 9.28 o 4 21 0 106.09 110.52 7.39 o 5 21 0 3.31 52.03 41.53 o 6 21 0 1.79 38.00 81.06 o 0 22 0 412.47 558.05 95.61 o 1 22 0 622.69 504.33 23.12 o 2 22 0 5.75 41.04 58.83 o 3 22 0 330.87 363.83 69.81 o 4 22 0 14.60 48.38 63.69 o 5 22 0 132.71 143.05 29.00 o 1 23 0 0.31 26.37 53.60 o 2 23 0 327.32 325.71 112.20 o 3 23 0 2.67 26.81 93.53 o 0 24 0 52.98 124.36 45.62 o 1 24 0 322.17 299.68 21.45 o -11 0 1 45.53 25.00 20.62 o -9 0 1 786.85 786.77 39.99 o -7 0 1 2748.10 3126.47 116.86 o -5 0 1 1626.81 1812.27 131.86 o -3 0 1 35502.56 35286.08 109.99 o -1 0 1 61279.14 58894.20 115.34 o 1 0 1 3114.87 3385.81 149.98 o 3 0 1 37908.18 36333.45 60.62 o 5 0 1 26.43 53.12 149.98 o 7 0 1 4304.09 3970.74 83.11 o 9 0 1 150.88 121.23 66.24 o 11 0 1 40.87 115.61 21.25 o -12 1 1 23.49 61.24 96.33 o -11 1 1 10.44 52.77 11.56 o -10 1 1 28.88 52.49 78.74 o -9 1 1 2661.12 2842.52 94.05 o -8 1 1 255.33 263.69 90.52 o -7 1 1 43.42 128.73 66.87 o -6 1 1 69.96 77.18 33.24 o -5 1 1 262.64 230.06 21.87 o -4 1 1 4146.55 4077.54 100.75 o -3 1 1 1096.65 1593.88 104.67 o -2 1 1 6754.59 6608.10 137.17 o -1 1 1 1762.08 1747.26 138.01 o 0 1 1 281.74 283.48 23.43 o 1 1 1 23888.22 23949.75 102.30 o 2 1 1 3354.37 3268.06 97.43 o 3 1 1 499.89 564.57 79.30 o 4 1 1 1781.85 1878.48 44.16 o 5 1 1 6358.31 6051.66 83.61 o 6 1 1 313.60 301.03 30.62 o 7 1 1 2651.45 2947.88 73.32 o 8 1 1 42.43 75.15 30.56 o 9 1 1 1915.26 1988.42 83.16 o 10 1 1 180.38 176.74 52.58 o 11 1 1 124.43 193.21 29.68 o -12 2 1 2.04 22.21 11.04 o -11 2 1 1.27 30.62 94.36 o -10 2 1 117.04 180.79 30.88 o -9 2 1 1137.32 926.58 198.41 o -8 2 1 27.27 38.60 28.04 o -7 2 1 3.22 5.59 1.25 o -6 2 1 148.57 121.15 15.34 o -5 2 1 2856.08 2687.92 184.82 o -4 2 1 2787.55 3077.57 78.40 o -3 2 1 313.66 415.70 55.43 o -2 2 1 969.21 913.02 84.69 o -1 2 1 18019.09 16840.63 458.40 o 0 2 1 11575.30 11285.42 64.72 o 1 2 1 8983.05 9078.83 158.10 o 2 2 1 179.56 172.07 34.71 o 3 2 1 20289.40 19201.94 36.98 o 4 2 1 12320.96 11920.35 92.06 o 5 2 1 47.60 56.01 15.52 o 6 2 1 8.67 52.17 83.63 o 7 2 1 1958.41 1729.16 223.44 o 8 2 1 631.91 631.79 24.42 o 9 2 1 139.19 130.74 10.59 o 10 2 1 44.49 83.11 98.11 o 11 2 1 48.22 44.47 64.62 o -11 3 1 144.80 183.73 74.37 o -10 3 1 398.40 413.94 44.74 o -9 3 1 1295.45 1504.59 200.60 o -8 3 1 9.70 44.52 70.45 o -7 3 1 2.65 8.70 49.21 o -6 3 1 602.59 531.71 59.05 o -5 3 1 3219.60 3031.47 57.60 o -4 3 1 9831.68 9546.06 305.83 o -3 3 1 996.35 1125.96 75.09 o -2 3 1 5163.92 4880.94 35.63 o -1 3 1 4.87 9.34 4.90 o 0 3 1 54.58 176.70 30.20 o 1 3 1 1495.82 1661.80 59.47 o 2 3 1 944.31 1112.85 69.97 o 3 3 1 1320.12 1282.73 9.90 o 4 3 1 5154.16 4857.51 91.76 o 5 3 1 5018.59 4748.41 92.73 o 6 3 1 102.54 97.71 7.90 o 7 3 1 656.62 714.42 53.29 o 8 3 1 687.33 655.23 2.21 o 9 3 1 854.87 694.90 23.12 o 10 3 1 8.99 31.03 26.58 o 11 3 1 63.41 106.86 141.86 o -11 4 1 162.20 176.22 46.81 o -10 4 1 162.42 235.16 21.56 o -9 4 1 14.54 80.60 97.40 o -8 4 1 249.05 291.99 57.08 o -7 4 1 346.98 298.28 76.48 o -6 4 1 82.08 186.92 98.16 o -5 4 1 699.36 661.59 14.68 o -4 4 1 5068.23 4795.36 141.32 o -3 4 1 44.45 189.83 39.52 o -2 4 1 3526.57 3537.01 35.82 o -1 4 1 11872.73 11684.90 145.56 o 0 4 1 13437.17 12969.42 159.40 o 1 4 1 2124.41 2155.17 70.50 o 2 4 1 260.19 292.25 55.39 o 3 4 1 15775.81 14759.68 327.06 o 4 4 1 1977.18 2168.26 106.54 o 5 4 1 57.01 137.70 71.78 o 6 4 1 282.85 260.09 60.45 o 7 4 1 422.20 473.03 94.75 o 8 4 1 565.85 558.30 17.81 o 9 4 1 59.51 46.86 17.50 o 10 4 1 112.26 125.48 53.74 o 11 4 1 3.43 54.99 100.61 o -11 5 1 8.07 69.39 102.65 o -10 5 1 239.30 277.98 92.29 o -9 5 1 245.45 297.57 56.83 o -8 5 1 391.96 480.52 62.18 o -7 5 1 13.95 21.97 69.46 o -6 5 1 2004.53 2009.04 72.49 o -5 5 1 763.93 879.42 68.69 o -4 5 1 835.85 855.32 53.66 o -3 5 1 169.30 237.88 51.10 o -2 5 1 2290.60 2334.36 106.90 o -1 5 1 10223.76 10415.25 218.13 o 0 5 1 18472.18 17215.95 348.19 o 1 5 1 7588.39 7368.20 79.17 o 2 5 1 5544.36 5169.22 73.82 o 3 5 1 2103.14 2022.95 105.61 o 4 5 1 5436.64 5132.67 54.31 o 5 5 1 2826.08 3050.43 83.62 o 6 5 1 37.07 78.22 21.56 o 7 5 1 202.47 254.69 91.97 o 8 5 1 1796.02 1909.26 57.32 o 9 5 1 0.35 10.66 23.11 o 10 5 1 33.00 29.27 16.64 o 11 5 1 0.26 0.09 5.00 o -11 6 1 101.57 271.22 75.12 o -10 6 1 12.20 50.45 96.53 o -9 6 1 108.84 233.64 74.94 o -8 6 1 290.01 239.74 56.12 o -7 6 1 25.97 84.94 120.83 o -6 6 1 115.92 274.50 62.57 o -5 6 1 98.03 100.72 22.36 o -4 6 1 2772.45 2684.84 114.99 o -3 6 1 2699.72 2796.71 109.27 o -2 6 1 47.32 75.60 19.94 o -1 6 1 7723.24 7205.33 81.84 o 0 6 1 4949.12 4730.29 152.56 o 1 6 1 793.71 809.56 13.10 o 2 6 1 4.30 71.96 33.75 o 3 6 1 1884.76 2382.05 97.55 o 4 6 1 2576.28 2515.59 222.47 o 5 6 1 2105.41 1969.20 26.87 o 6 6 1 625.83 506.83 48.12 o 7 6 1 87.69 82.59 3.72 o 8 6 1 991.22 1077.03 19.75 o 9 6 1 260.47 342.92 58.15 o 10 6 1 128.90 222.66 100.25 o 11 6 1 18.61 48.62 26.56 o -11 7 1 19.97 18.12 158.73 o -10 7 1 580.21 551.72 62.22 o -9 7 1 146.56 210.59 42.43 o -8 7 1 560.35 638.61 84.37 o -7 7 1 19.31 59.65 39.61 o -6 7 1 1934.22 2073.70 109.91 o -5 7 1 5381.40 5106.71 49.99 o -4 7 1 4487.88 4572.14 98.78 o -3 7 1 659.22 627.44 35.80 o -2 7 1 6602.21 6568.73 115.67 o -1 7 1 10407.86 9816.27 270.09 o 0 7 1 6747.80 6490.05 88.47 o 1 7 1 2318.82 2328.58 37.45 o 2 7 1 4419.48 4469.46 81.45 o 3 7 1 906.06 1122.61 243.72 o 4 7 1 2524.86 2315.31 77.25 o 5 7 1 410.41 383.32 31.92 o 6 7 1 1161.32 1407.64 75.26 o 7 7 1 305.54 267.40 51.56 o 8 7 1 501.60 456.03 53.40 o 9 7 1 596.30 589.10 31.73 o 10 7 1 205.00 208.40 43.55 o 11 7 1 8.52 33.51 42.02 o -11 8 1 309.47 391.20 158.73 o -10 8 1 85.24 91.17 4.34 o -9 8 1 922.86 894.98 44.74 o -8 8 1 1044.94 889.21 22.18 o -7 8 1 6.90 46.26 45.61 o -6 8 1 514.74 506.37 39.18 o -5 8 1 1826.15 2262.83 104.63 o -4 8 1 2284.27 2035.34 95.89 o -3 8 1 5082.84 4938.31 92.67 o -2 8 1 468.62 557.22 43.85 o -1 8 1 3885.96 3877.47 32.51 o 0 8 1 14726.96 15011.97 229.49 o 1 8 1 0.10 43.07 21.57 o 2 8 1 922.88 936.56 40.99 o 3 8 1 35.75 85.51 70.63 o 4 8 1 1084.71 1062.51 47.18 o 5 8 1 1859.58 1921.03 37.36 o 6 8 1 640.76 588.88 82.18 o 7 8 1 1447.68 1683.82 153.73 o 8 8 1 361.26 337.00 29.95 o 9 8 1 1282.42 1514.50 107.17 o 10 8 1 262.70 351.01 95.39 o 11 8 1 67.93 49.49 75.81 o -11 9 1 20.00 9.37 6.25 o -10 9 1 258.93 303.09 170.60 o -9 9 1 2.56 57.46 59.76 o -8 9 1 836.79 856.95 73.09 o -7 9 1 285.86 272.41 51.66 o -6 9 1 1738.87 1828.47 39.68 o -5 9 1 2734.42 2593.91 285.59 o -4 9 1 1561.33 1578.06 193.96 o -3 9 1 978.38 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