#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218778.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_2218778_Fobs loop_ _publ_author_name 'Zhang, Zhong' 'Zhao, Yao' 'Geng, Zhi-Rong' 'Wang, Zhi-Lin' _publ_section_title ; Dichloridobis[2-(2-chloroethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-\kN]cobalt(II) ; _journal_coeditor_code OM2235 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m942 _journal_page_last m943 _journal_volume 64 _journal_year 2008 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.5706 _cell_length_b 9.5706 _cell_length_c 29.9107 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file om2235Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4444 in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 224.07 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 0 145.13 197.25 40.76 o 0 2 0 17614.78 16960.18 245.04 o 1 2 0 7952.17 7693.22 134.57 o 2 2 0 524.23 525.48 123.62 o 1 3 0 3882.21 4051.42 112.63 o 2 3 0 7260.76 7405.57 138.35 o 3 3 0 358.54 460.32 70.18 o 0 4 0 18278.32 17682.15 138.68 o 1 4 0 2.97 30.46 14.26 o 2 4 0 5339.73 5133.54 78.38 o 3 4 0 2636.44 2677.10 65.74 o 4 4 0 18023.88 17111.53 535.59 o 1 5 0 311.73 351.90 25.42 o 2 5 0 787.52 992.38 85.53 o 3 5 0 6345.55 6000.72 92.54 o 4 5 0 70.90 98.92 27.30 o 0 6 0 67.01 155.84 76.51 o 1 6 0 2993.45 2836.51 27.24 o 2 6 0 42.81 159.46 49.23 o 3 6 0 137.41 146.63 37.05 o 4 6 0 5013.79 4685.41 53.05 o 5 6 0 585.81 551.38 32.49 o 6 6 0 906.67 963.38 111.26 o 1 7 0 436.12 518.24 85.64 o 2 7 0 779.96 911.54 66.10 o 3 7 0 48.34 135.76 51.05 o 4 7 0 283.24 356.22 73.71 o 5 7 0 2832.03 2641.58 59.31 o 6 7 0 63.26 118.86 60.72 o 7 7 0 35.04 155.01 188.54 o 0 8 0 3250.56 3239.75 87.58 o 1 8 0 2144.66 2197.44 63.54 o 2 8 0 1119.29 1322.14 82.76 o 3 8 0 0.11 25.60 18.88 o 4 8 0 3687.92 3660.96 105.56 o 5 8 0 0.34 6.44 8.08 o 6 8 0 539.46 524.35 25.08 o 7 8 0 1171.32 1143.52 93.17 o 8 8 0 71.67 121.51 29.77 o 1 9 0 3724.56 3413.96 40.76 o 2 9 0 392.51 452.25 87.11 o 3 9 0 1187.10 1108.69 40.03 o 4 9 0 189.30 252.06 80.27 o 5 9 0 990.97 1004.75 163.08 o 6 9 0 104.37 125.50 65.32 o 7 9 0 160.77 240.00 131.36 o 0 10 0 3400.56 3428.71 153.29 o 1 10 0 151.97 291.73 107.22 o 2 10 0 279.09 232.17 90.45 o 3 10 0 1.50 1.26 9.14 o 4 10 0 509.68 516.10 49.88 o 5 10 0 145.82 156.08 12.68 o 6 10 0 2.97 36.54 17.44 o 1 11 0 452.82 492.38 69.42 o 2 11 0 32.81 128.76 134.04 o 3 11 0 26.87 131.15 103.46 o 4 11 0 290.14 404.13 103.62 o 0 1 1 6247.43 6371.78 88.73 o 1 1 1 18.38 60.41 102.35 o -1 2 1 2854.68 2961.80 55.10 o 0 2 1 2457.80 2403.69 54.39 o 1 2 1 2832.26 2927.33 66.05 o 2 2 1 5875.25 6059.51 156.76 o -2 3 1 2109.86 2042.34 73.01 o -1 3 1 2552.98 2385.63 43.19 o 0 3 1 17187.63 16081.96 214.52 o 1 3 1 2578.30 2495.81 99.55 o 2 3 1 2123.96 2010.28 90.93 o 3 3 1 4360.72 4180.53 42.18 o -3 4 1 773.47 883.09 52.43 o -2 4 1 1140.59 1175.02 39.86 o -1 4 1 3974.29 3794.72 46.99 o 0 4 1 1874.81 1902.04 26.08 o 1 4 1 4040.67 3908.43 73.87 o 2 4 1 1118.86 1156.01 71.77 o 3 4 1 780.30 715.50 9.68 o 4 4 1 207.11 280.94 61.11 o -4 5 1 1434.92 1470.01 53.36 o -3 5 1 1449.55 1448.62 52.02 o -2 5 1 2881.93 2833.59 68.04 o -1 5 1 184.37 167.24 26.35 o 0 5 1 1837.96 1917.11 89.32 o 1 5 1 175.14 151.81 22.91 o 2 5 1 2924.67 2814.13 46.04 o 3 5 1 1487.17 1466.18 72.50 o 4 5 1 1395.28 1381.33 69.56 o 5 5 1 263.27 305.92 143.46 o -5 6 1 359.51 390.83 30.50 o -4 6 1 1571.25 1606.19 97.62 o -3 6 1 1398.58 1400.53 58.65 o -2 6 1 1714.84 1713.51 40.14 o -1 6 1 3589.04 3715.69 86.91 o 0 6 1 517.22 509.47 12.96 o 1 6 1 3646.79 3653.51 45.99 o 2 6 1 1696.18 1647.75 107.88 o 3 6 1 1367.60 1360.76 75.23 o 4 6 1 1598.55 1749.74 77.44 o 5 6 1 369.81 391.78 21.57 o 6 6 1 14.56 42.38 87.83 o -6 7 1 931.70 886.86 110.52 o -5 7 1 748.70 807.94 80.18 o -4 7 1 1044.58 1185.61 112.64 o -3 7 1 173.46 190.97 11.13 o -2 7 1 123.46 167.67 35.03 o -1 7 1 228.58 288.53 41.10 o 0 7 1 690.77 612.29 76.27 o 1 7 1 239.60 375.04 76.65 o 2 7 1 112.62 187.20 59.38 o 3 7 1 181.18 201.47 52.28 o 4 7 1 1047.41 1083.99 53.22 o 5 7 1 745.75 689.02 8.63 o 6 7 1 929.79 907.64 27.82 o 7 7 1 133.42 198.66 124.80 o -7 8 1 275.80 306.55 64.69 o -6 8 1 37.20 37.42 16.92 o -5 8 1 197.54 183.00 20.32 o -4 8 1 25.92 32.62 25.04 o -3 8 1 154.51 194.85 21.73 o -2 8 1 1060.80 1117.69 105.94 o -1 8 1 1676.53 1529.16 124.08 o 0 8 1 1491.14 1550.56 83.23 o 1 8 1 1703.37 1577.91 145.04 o 2 8 1 1046.11 997.97 35.45 o 3 8 1 148.32 230.37 58.09 o 4 8 1 23.29 42.36 14.76 o 5 8 1 199.11 244.47 57.82 o 6 8 1 33.56 65.40 36.89 o 7 8 1 279.74 341.39 90.49 o 8 8 1 37.97 72.35 94.38 o -7 9 1 134.91 141.93 23.56 o -6 9 1 75.04 154.48 67.58 o -5 9 1 1359.39 1253.70 17.56 o -4 9 1 204.65 213.07 23.15 o -3 9 1 53.18 55.98 12.04 o -2 9 1 68.66 150.59 45.67 o -1 9 1 179.72 178.22 37.56 o 0 9 1 90.26 174.46 71.90 o 1 9 1 201.60 199.72 8.07 o 2 9 1 65.92 141.61 60.53 o 3 9 1 56.25 87.09 39.74 o 4 9 1 196.39 258.97 48.54 o 5 9 1 1365.57 1310.80 48.17 o 6 9 1 77.36 88.67 15.23 o 7 9 1 141.87 181.63 49.61 o -6 10 1 9.40 23.62 49.74 o -5 10 1 23.06 82.49 147.97 o -4 10 1 170.60 177.77 55.95 o -3 10 1 572.48 643.32 52.45 o -2 10 1 259.56 261.20 21.23 o -1 10 1 772.80 771.20 32.89 o 0 10 1 211.22 252.68 50.80 o 1 10 1 782.71 755.91 41.07 o 2 10 1 269.75 328.90 62.67 o 3 10 1 577.01 671.80 62.15 o 4 10 1 167.78 210.77 57.63 o 5 10 1 29.43 49.64 19.31 o 6 10 1 8.82 68.23 97.00 o -4 11 1 95.17 97.25 140.30 o -3 11 1 28.59 101.79 106.61 o -2 11 1 286.43 267.15 30.52 o -1 11 1 26.77 178.80 135.00 o 0 11 1 8.90 10.82 35.20 o 1 11 1 27.88 87.73 163.19 o 2 11 1 285.17 313.23 42.43 o 3 11 1 31.08 138.01 162.34 o 4 11 1 93.43 85.21 45.85 o 0 1 2 20604.97 19626.04 199.24 o 1 1 2 828.33 891.22 60.15 o -1 2 2 34197.86 32228.05 118.74 o 0 2 2 22864.07 21382.01 110.74 o 1 2 2 32317.54 30113.87 138.39 o 2 2 2 7187.57 7568.65 188.99 o -2 3 2 12461.58 12654.58 215.51 o -1 3 2 2698.79 2835.60 58.03 o 0 3 2 1792.73 1684.06 106.12 o 1 3 2 2706.45 2559.40 108.73 o 2 3 2 12017.15 11437.70 171.86 o 3 3 2 182.51 209.51 21.49 o -3 4 2 1871.20 1738.63 28.18 o -2 4 2 1022.76 1246.23 70.08 o -1 4 2 780.24 707.50 40.07 o 0 4 2 1686.94 1729.68 74.15 o 1 4 2 964.82 1214.84 59.06 o 2 4 2 1021.90 1060.78 109.20 o 3 4 2 1877.17 2072.54 78.87 o 4 4 2 4047.48 3820.43 91.97 o -4 5 2 3404.10 3456.00 81.09 o -3 5 2 412.61 439.35 48.77 o -2 5 2 3994.08 3835.54 63.49 o -1 5 2 847.24 991.15 56.56 o 0 5 2 6.15 285.16 55.56 o 1 5 2 835.45 832.45 32.39 o 2 5 2 3850.66 3734.53 61.69 o 3 5 2 420.79 453.15 38.78 o 4 5 2 3212.25 3065.57 139.09 o 5 5 2 86.03 143.36 84.05 o -5 6 2 3988.63 3773.90 99.33 o -4 6 2 849.33 948.39 71.68 o -3 6 2 5808.79 5633.26 59.08 o -2 6 2 341.20 302.84 38.55 o -1 6 2 894.45 910.66 87.74 o 0 6 2 262.20 300.77 18.78 o 1 6 2 856.30 833.95 62.82 o 2 6 2 349.58 345.50 25.73 o 3 6 2 5575.90 5356.49 98.94 o 4 6 2 883.92 929.18 26.35 o 5 6 2 4059.16 3913.64 108.65 o 6 6 2 177.67 196.42 65.54 o -6 7 2 2664.69 2687.77 87.42 o -5 7 2 581.62 625.43 62.13 o -4 7 2 3180.74 2975.17 89.56 o -3 7 2 1690.28 1891.77 83.28 o -2 7 2 4945.09 4757.00 68.61 o -1 7 2 169.05 177.47 76.32 o 0 7 2 2164.99 2039.84 120.17 o 1 7 2 166.31 174.19 29.77 o 2 7 2 4936.34 4695.44 101.05 o 3 7 2 1657.73 1793.35 70.79 o 4 7 2 3096.90 2937.75 147.99 o 5 7 2 574.78 535.76 24.14 o 6 7 2 2586.20 2426.00 54.20 o 7 7 2 0.44 51.80 30.72 o -7 8 2 490.04 455.57 15.92 o -6 8 2 52.67 85.39 12.46 o -5 8 2 617.89 889.76 123.11 o -4 8 2 80.48 118.86 86.71 o -3 8 2 1623.44 1741.02 108.52 o -2 8 2 1884.44 1867.24 62.98 o -1 8 2 310.24 290.82 26.47 o 0 8 2 67.25 113.21 22.26 o 1 8 2 477.26 516.90 26.33 o 2 8 2 1907.33 2153.86 93.04 o 3 8 2 1531.97 1411.20 59.34 o 4 8 2 87.96 88.94 6.42 o 5 8 2 645.37 756.61 53.90 o 6 8 2 52.01 115.95 98.37 o 7 8 2 495.83 468.57 66.99 o 8 8 2 139.37 149.18 31.16 o -7 9 2 56.21 96.06 86.50 o -6 9 2 103.82 116.81 24.22 o -5 9 2 374.98 390.93 39.17 o -4 9 2 14.46 112.24 51.01 o -3 9 2 244.57 380.36 81.89 o -2 9 2 1006.70 937.56 108.64 o -1 9 2 471.73 487.35 27.47 o 0 9 2 1202.25 1171.60 85.82 o 1 9 2 451.43 504.34 72.83 o 2 9 2 1033.62 932.12 31.79 o 3 9 2 257.21 305.98 54.31 o 4 9 2 15.26 161.58 166.04 o 5 9 2 374.11 486.42 118.17 o 6 9 2 52.21 86.72 23.98 o 7 9 2 57.37 69.58 9.30 o -6 10 2 2.70 4.48 9.16 o -5 10 2 210.64 228.71 170.02 o -4 10 2 1.48 54.35 25.84 o -3 10 2 1525.56 1760.95 116.87 o -2 10 2 404.84 391.28 9.91 o -1 10 2 1758.90 1622.49 106.32 o 0 10 2 74.97 113.87 48.58 o 1 10 2 1806.38 1824.80 87.59 o 2 10 2 404.48 412.92 33.04 o 3 10 2 1573.42 1669.23 75.17 o 4 10 2 1.20 3.08 3.70 o 5 10 2 253.23 261.05 30.55 o 6 10 2 2.47 117.43 96.36 o -4 11 2 111.81 147.37 66.28 o -3 11 2 148.91 153.56 86.72 o -2 11 2 992.49 1008.08 72.46 o -1 11 2 91.61 155.90 59.98 o 0 11 2 1256.31 1204.31 166.13 o 1 11 2 90.71 127.21 47.57 o 2 11 2 1063.54 1069.92 81.52 o 3 11 2 149.87 163.96 71.70 o 4 11 2 111.30 133.06 35.13 o 0 1 3 181.71 201.41 24.61 o 1 1 3 7393.18 7104.79 385.08 o -1 2 3 1404.01 1463.14 100.68 o 0 2 3 44963.10 42646.78 388.34 o 1 2 3 1417.27 1404.69 50.43 o 2 2 3 3206.44 3326.67 81.61 o -2 3 3 1023.40 981.44 107.99 o -1 3 3 249.99 380.76 91.75 o 0 3 3 2187.70 2382.86 67.02 o 1 3 3 289.38 380.81 57.85 o 2 3 3 995.88 1326.82 87.89 o 3 3 3 501.22 498.92 11.40 o -3 4 3 2786.96 2763.36 119.88 o -2 4 3 888.15 818.61 29.57 o -1 4 3 2437.13 2363.86 41.38 o 0 4 3 75.19 83.83 12.71 o 1 4 3 2450.81 2659.86 57.74 o 2 4 3 861.37 802.53 55.06 o 3 4 3 2724.04 2591.50 23.46 o 4 4 3 794.45 818.90 19.79 o -4 5 3 893.43 1073.27 111.28 o -3 5 3 2783.40 2900.21 60.64 o -2 5 3 624.14 755.22 48.31 o -1 5 3 32.03 47.54 59.75 o 0 5 3 4.50 103.85 47.53 o 1 5 3 37.30 51.44 20.21 o 2 5 3 649.67 776.78 91.22 o 3 5 3 2752.51 2698.18 91.07 o 4 5 3 923.32 1050.46 63.81 o 5 5 3 2560.86 2548.92 87.87 o -5 6 3 124.33 187.73 71.71 o -4 6 3 954.20 969.24 56.40 o -3 6 3 97.06 90.27 36.99 o -2 6 3 225.83 220.62 25.72 o -1 6 3 103.83 187.37 43.02 o 0 6 3 162.66 413.60 91.06 o 1 6 3 100.66 136.18 20.18 o 2 6 3 235.14 253.28 30.27 o 3 6 3 100.30 124.56 141.02 o 4 6 3 995.02 1063.32 90.35 o 5 6 3 130.80 160.95 89.10 o 6 6 3 195.83 205.91 45.64 o -6 7 3 161.89 152.76 29.72 o -5 7 3 22.97 137.17 123.16 o -4 7 3 123.48 127.59 39.44 o -3 7 3 1537.43 1406.03 56.68 o -2 7 3 87.23 120.39 53.34 o -1 7 3 863.18 875.01 23.35 o 0 7 3 44.42 35.19 6.19 o 1 7 3 823.17 921.84 70.62 o 2 7 3 81.65 117.70 19.62 o 3 7 3 1546.35 1442.18 65.73 o 4 7 3 120.51 124.33 74.12 o 5 7 3 20.98 19.62 9.88 o 6 7 3 163.68 165.38 15.07 o 7 7 3 210.61 285.41 74.77 o -7 8 3 16.42 157.79 107.23 o -6 8 3 335.11 391.03 58.97 o -5 8 3 371.35 363.59 33.29 o -4 8 3 509.40 492.51 26.66 o -3 8 3 383.47 398.21 24.42 o -2 8 3 1754.52 1639.36 57.21 o -1 8 3 108.02 170.59 41.09 o 0 8 3 712.61 681.32 22.78 o 1 8 3 112.75 106.30 34.59 o 2 8 3 1775.23 1822.34 71.72 o 3 8 3 395.60 408.01 22.82 o 4 8 3 507.03 515.24 42.29 o 5 8 3 362.53 463.87 102.93 o 6 8 3 332.48 322.29 35.70 o 7 8 3 18.55 101.48 97.39 o 8 8 3 5.94 3.76 37.01 o -7 9 3 59.43 96.55 81.93 o -6 9 3 112.42 197.82 114.95 o -5 9 3 86.46 190.82 72.51 o -4 9 3 378.49 418.22 73.66 o -3 9 3 36.38 113.78 96.12 o -2 9 3 163.73 259.61 91.53 o -1 9 3 146.63 247.63 102.45 o 0 9 3 240.52 333.27 68.72 o 1 9 3 141.34 180.02 30.77 o 2 9 3 160.41 290.31 75.71 o 3 9 3 39.89 58.36 51.63 o 4 9 3 382.06 390.77 79.34 o 5 9 3 84.69 135.78 28.95 o 6 9 3 106.41 140.15 52.91 o 7 9 3 59.83 139.27 104.27 o -6 10 3 40.40 42.65 45.09 o -5 10 3 26.46 99.89 99.87 o -4 10 3 46.79 145.92 161.85 o -3 10 3 47.84 116.71 125.81 o -2 10 3 208.46 273.41 76.08 o -1 10 3 76.22 225.54 194.13 o 0 10 3 461.14 445.27 54.53 o 1 10 3 81.60 151.30 63.39 o 2 10 3 212.21 310.51 136.26 o 3 10 3 52.44 130.56 91.30 o 4 10 3 51.78 124.89 69.59 o 5 10 3 28.04 140.27 119.95 o 6 10 3 39.85 40.73 86.09 o -4 11 3 61.86 73.83 17.76 o -3 11 3 154.49 134.73 256.29 o -2 11 3 53.95 106.59 104.62 o -1 11 3 185.47 248.73 180.24 o 0 11 3 758.39 826.96 279.16 o 1 11 3 178.80 180.43 12.42 o 2 11 3 55.00 94.46 178.55 o 3 11 3 160.37 205.40 45.89 o 4 11 3 63.75 72.28 13.86 o 0 0 4 50207.53 52122.93 320.77 o 0 1 4 216.55 224.21 39.70 o 1 1 4 5138.05 5177.54 72.68 o -1 2 4 17649.02 16561.04 452.93 o 0 2 4 25600.56 23494.49 151.08 o 1 2 4 17707.56 16724.15 120.22 o 2 2 4 459.52 451.78 23.16 o -2 3 4 2249.71 2260.11 77.73 o -1 3 4 7425.40 6996.87 163.58 o 0 3 4 6324.49 6252.80 233.51 o 1 3 4 6810.11 6597.89 347.63 o 2 3 4 2298.48 2249.20 43.63 o 3 3 4 1968.67 2037.24 44.07 o -3 4 4 1494.66 1416.73 51.75 o -2 4 4 3411.24 3259.10 102.67 o -1 4 4 1888.51 1883.40 92.62 o 0 4 4 17826.31 16605.16 155.96 o 1 4 4 1818.04 1742.94 39.70 o 2 4 4 3291.68 3139.25 21.00 o 3 4 4 1481.26 1414.58 28.45 o 4 4 4 10009.37 9803.84 126.30 o -4 5 4 114.74 132.77 27.93 o -3 5 4 4374.75 4333.65 45.47 o -2 5 4 3377.00 3247.45 38.44 o -1 5 4 10745.91 10256.67 213.86 o 0 5 4 275.20 320.23 23.49 o 1 5 4 10595.01 10077.97 48.18 o 2 5 4 3375.03 3477.85 60.36 o 3 5 4 4398.89 4275.99 74.41 o 4 5 4 118.68 136.78 32.02 o 5 5 4 5623.71 5808.00 137.39 o -5 6 4 343.30 400.09 86.25 o -4 6 4 2715.11 2609.82 78.32 o -3 6 4 99.30 151.75 43.12 o -2 6 4 510.53 570.77 27.32 o -1 6 4 1037.44 996.52 38.38 o 0 6 4 2580.90 2653.61 67.96 o 1 6 4 1015.11 1068.99 53.59 o 2 6 4 323.76 508.78 45.76 o 3 6 4 101.87 129.86 39.68 o 4 6 4 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