#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/56/2225674.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_2225674_Fobs loop_ _publ_author_name 'Liu, Hongsheng' 'Su, Lianjiang' 'Wang, Limin' 'Li, Weihong' _publ_section_title ; Bis(\m-1,2-bis{[2-(2-pyridyl)-1H-imidazol-1-yl]methyl}benzene)bis[bis(thiocyanato-\kN)cadmium(II)] ; _journal_coeditor_code WM2310 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m378 _journal_page_last m379 _journal_volume 66 _journal_year 2010 _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 97.678 _cell_angle_gamma 90.000 _cell_length_a 10.1170 _cell_length_b 24.0740 _cell_length_c 10.7230 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file wm2310Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.32 _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 62496.55 60734.05 605.62 o 4 0 0 17487.93 16600.06 272.38 o 6 0 0 3771.05 3599.79 147.12 o 8 0 0 28.54 27.29 76.51 o 10 0 0 361.54 350.69 127.90 o 12 0 0 204.49 289.46 157.62 o 1 1 0 366.03 396.82 11.87 o 2 1 0 351.84 476.86 25.21 o 3 1 0 3976.99 3612.37 49.51 o 4 1 0 8404.81 7943.73 92.78 o 5 1 0 8766.92 8086.59 100.22 o 6 1 0 2038.15 1899.27 50.26 o 7 1 0 2494.81 2381.07 72.52 o 8 1 0 62.62 86.46 59.12 o 9 1 0 1427.63 1360.15 94.90 o 10 1 0 300.44 271.65 90.81 o 11 1 0 128.91 79.61 96.60 o 12 1 0 169.74 140.25 114.22 o 13 1 0 59.38 12.75 198.78 o 0 2 0 1207.04 976.48 32.07 o 1 2 0 19390.63 20214.27 181.21 o 2 2 0 6485.71 5902.04 66.14 o 3 2 0 6321.69 5814.79 68.89 o 4 2 0 9.92 24.50 17.07 o 5 2 0 3413.92 3136.65 56.60 o 6 2 0 49.55 22.85 25.58 o 7 2 0 973.67 944.49 44.31 o 8 2 0 0.75 -0.26 40.78 o 9 2 0 168.38 151.18 72.16 o 10 2 0 75.21 17.18 78.10 o 11 2 0 77.59 64.93 97.13 o 12 2 0 22.53 -21.25 104.28 o 13 2 0 90.59 -59.54 179.56 o 1 3 0 25.53 21.41 6.29 o 2 3 0 18427.22 17717.60 189.11 o 3 3 0 3345.36 3516.45 59.83 o 4 3 0 13269.85 13180.68 138.24 o 5 3 0 11556.67 11731.98 132.04 o 6 3 0 5164.07 4770.92 77.60 o 7 3 0 1698.74 1725.36 54.06 o 8 3 0 1526.05 1538.69 58.61 o 9 3 0 1488.49 1550.22 77.96 o 10 3 0 544.14 360.55 86.17 o 11 3 0 28.17 28.75 96.77 o 12 3 0 45.86 -50.04 110.01 o 13 3 0 78.24 -105.67 202.54 o 0 4 0 19395.22 20727.16 393.63 o 1 4 0 742.88 782.44 17.00 o 2 4 0 79429.98 82450.14 715.43 o 3 4 0 2103.82 1954.48 48.38 o 4 4 0 19333.53 19411.77 394.65 o 5 4 0 344.44 471.30 34.65 o 6 4 0 2170.30 2205.14 63.69 o 7 4 0 636.70 863.01 56.73 o 8 4 0 150.90 180.88 40.61 o 9 4 0 205.42 187.04 55.03 o 10 4 0 5.34 -5.07 73.06 o 11 4 0 0.31 -1.82 98.14 o 12 4 0 266.19 290.22 133.01 o 13 4 0 10.28 -47.07 200.00 o 1 5 0 5829.01 5893.30 94.45 o 2 5 0 481.56 545.32 18.65 o 3 5 0 14520.15 14395.16 228.68 o 4 5 0 517.88 599.62 30.01 o 5 5 0 92.99 74.38 23.09 o 6 5 0 4610.58 4650.95 78.25 o 7 5 0 1195.28 1178.94 48.26 o 8 5 0 2221.75 2196.67 142.69 o 9 5 0 1845.64 1804.82 78.80 o 10 5 0 432.18 450.94 68.37 o 11 5 0 861.83 729.05 240.79 o 12 5 0 18.77 -14.04 109.07 o 13 5 0 198.27 -0.47 204.60 o 0 6 0 2079.80 2190.93 49.65 o 1 6 0 28074.36 28269.34 410.12 o 2 6 0 68.62 93.92 14.84 o 3 6 0 32203.23 32821.03 365.72 o 4 6 0 765.87 689.55 28.89 o 5 6 0 3806.80 3769.43 73.55 o 6 6 0 28.65 7.44 26.52 o 7 6 0 419.76 504.46 38.49 o 8 6 0 100.34 64.16 40.50 o 9 6 0 1.17 19.79 44.15 o 10 6 0 0.07 8.20 62.60 o 11 6 0 82.83 78.99 100.72 o 12 6 0 0.40 -32.81 123.40 o 13 6 0 91.32 100.24 207.13 o 1 7 0 1020.58 1216.62 34.69 o 2 7 0 3911.83 4010.01 54.60 o 3 7 0 161.23 197.00 19.01 o 4 7 0 337.58 342.87 37.22 o 5 7 0 1669.55 1686.70 46.02 o 6 7 0 4811.29 4684.26 153.94 o 7 7 0 1060.02 1137.70 62.62 o 8 7 0 3800.36 3708.64 84.18 o 9 7 0 66.16 2.04 45.69 o 10 7 0 529.57 514.93 72.83 o 11 7 0 44.15 49.62 74.94 o 12 7 0 132.30 93.88 123.16 o 0 8 0 8816.16 8279.15 134.13 o 1 8 0 3771.61 3882.33 88.65 o 2 8 0 17940.31 17744.71 226.95 o 3 8 0 780.77 774.16 27.74 o 4 8 0 19876.10 19929.98 424.83 o 5 8 0 1.84 2.74 24.88 o 6 8 0 1195.77 1364.44 52.17 o 7 8 0 482.88 382.89 103.33 o 8 8 0 43.50 14.75 39.12 o 9 8 0 0.91 -3.59 46.87 o 10 8 0 384.62 270.27 68.55 o 11 8 0 22.13 -27.95 77.00 o 12 8 0 45.19 137.27 174.97 o 1 9 0 60.64 104.75 21.87 o 2 9 0 3282.20 3444.54 52.22 o 3 9 0 1459.39 1365.96 32.87 o 4 9 0 4463.77 4128.35 87.12 o 5 9 0 12034.24 12158.90 243.17 o 6 9 0 2500.94 2645.79 117.30 o 7 9 0 1874.76 1930.45 81.04 o 8 9 0 1804.17 1810.70 74.19 o 9 9 0 829.88 989.43 75.43 o 10 9 0 339.10 353.73 73.15 o 11 9 0 506.57 664.20 108.93 o 12 9 0 31.17 111.02 178.81 o 0 10 0 6671.58 6563.23 116.32 o 1 10 0 19486.39 18681.23 223.05 o 2 10 0 21.14 20.85 22.70 o 3 10 0 7257.85 7205.52 131.56 o 4 10 0 39.28 26.51 23.05 o 5 10 0 2063.50 2087.67 77.06 o 6 10 0 88.17 76.42 32.91 o 7 10 0 1052.73 1151.75 70.44 o 8 10 0 268.96 183.37 44.56 o 9 10 0 3.60 27.21 57.36 o 10 10 0 58.76 -7.86 81.15 o 11 10 0 0.75 -10.50 98.44 o 12 10 0 58.75 185.94 190.16 o 1 11 0 4468.10 4738.66 148.52 o 2 11 0 1401.61 1520.94 84.75 o 3 11 0 1423.98 1387.05 36.09 o 4 11 0 1953.18 2085.37 52.64 o 5 11 0 3533.13 3547.94 69.32 o 6 11 0 2690.37 2659.52 70.26 o 7 11 0 9.54 21.99 39.25 o 8 11 0 1289.21 1366.18 72.19 o 9 11 0 788.25 876.33 89.38 o 10 11 0 441.90 553.93 111.35 o 11 11 0 299.19 103.42 162.40 o 12 11 0 183.47 150.40 176.56 o 0 12 0 28796.49 28175.54 386.37 o 1 12 0 4.30 17.27 27.12 o 2 12 0 18304.31 17715.35 221.53 o 3 12 0 4.60 13.88 20.52 o 4 12 0 5647.50 5695.26 90.84 o 5 12 0 101.46 97.01 27.98 o 6 12 0 237.86 287.25 43.43 o 7 12 0 57.64 13.06 44.77 o 8 12 0 12.93 -20.54 49.03 o 9 12 0 8.35 10.54 75.87 o 10 12 0 207.62 195.52 89.12 o 11 12 0 39.98 10.31 162.59 o 1 13 0 200.30 251.58 33.16 o 2 13 0 10.90 18.95 30.28 o 3 13 0 4954.41 4547.42 77.46 o 4 13 0 38.37 13.99 29.74 o 5 13 0 2971.86 2801.84 78.17 o 6 13 0 216.59 207.18 45.52 o 7 13 0 3658.66 3626.63 98.05 o 8 13 0 87.04 144.69 56.98 o 9 13 0 1145.62 989.95 98.36 o 10 13 0 121.46 76.67 91.99 o 11 13 0 391.32 389.41 177.97 o 0 14 0 2129.48 2090.15 124.99 o 1 14 0 6710.34 6321.99 107.85 o 2 14 0 1144.46 1169.61 52.57 o 3 14 0 2409.32 2413.67 72.04 o 4 14 0 37.50 62.16 30.88 o 5 14 0 3071.72 3042.63 120.80 o 6 14 0 26.94 -7.40 36.70 o 7 14 0 246.47 201.54 45.74 o 8 14 0 1.95 4.09 55.69 o 9 14 0 201.42 93.27 83.00 o 10 14 0 9.92 -8.24 94.54 o 11 14 0 14.64 15.75 177.12 o 1 15 0 70.67 67.80 35.60 o 2 15 0 2923.32 2847.87 81.86 o 3 15 0 170.07 190.88 39.82 o 4 15 0 5193.01 4914.50 162.61 o 5 15 0 954.26 1039.50 51.00 o 6 15 0 1886.40 1934.91 65.87 o 7 15 0 743.06 769.26 75.99 o 8 15 0 1076.63 1112.36 64.85 o 9 15 0 427.21 381.37 72.00 o 10 15 0 520.12 582.90 100.53 o 11 15 0 92.78 124.79 109.74 o 0 16 0 10144.05 10192.69 297.33 o 1 16 0 287.14 306.21 64.19 o 2 16 0 7291.75 7448.69 237.85 o 3 16 0 850.97 766.08 59.59 o 4 16 0 1472.74 1544.58 74.74 o 5 16 0 6.66 -23.18 36.44 o 6 16 0 1025.94 1057.09 57.40 o 7 16 0 1.30 29.67 46.28 o 8 16 0 249.46 207.92 61.80 o 9 16 0 43.25 17.49 68.09 o 10 16 0 8.03 1.50 93.10 o 11 16 0 4.18 28.29 114.23 o 1 17 0 177.12 277.75 76.33 o 2 17 0 117.60 107.87 58.03 o 3 17 0 270.10 277.78 75.84 o 4 17 0 1243.84 1357.11 57.75 o 5 17 0 121.49 93.76 43.53 o 6 17 0 583.99 528.78 53.05 o 7 17 0 1069.65 1099.60 77.74 o 8 17 0 346.44 272.78 66.02 o 9 17 0 703.71 610.44 83.52 o 10 17 0 157.89 171.41 101.46 o 11 17 0 272.07 344.44 209.94 o 0 18 0 3399.42 3545.59 180.78 o 1 18 0 4480.98 4209.61 205.02 o 2 18 0 836.13 1017.36 80.88 o 3 18 0 2647.15 2538.92 287.68 o 4 18 0 125.68 170.84 50.02 o 5 18 0 2680.31 2730.29 134.01 o 6 18 0 368.10 290.21 50.51 o 7 18 0 138.70 101.01 53.34 o 8 18 0 2.43 70.73 68.90 o 9 18 0 139.56 106.02 74.92 o 10 18 0 22.95 41.42 107.38 o 11 18 0 7.26 21.19 157.72 o 1 19 0 94.51 95.95 66.28 o 2 19 0 175.18 203.33 112.52 o 3 19 0 25.97 -7.16 62.97 o 4 19 0 3568.89 3206.80 207.11 o 5 19 0 276.07 287.11 54.40 o 6 19 0 810.06 752.84 104.25 o 7 19 0 26.65 -11.00 53.86 o 8 19 0 860.73 708.51 80.93 o 9 19 0 85.67 10.48 76.81 o 10 19 0 586.22 472.23 124.97 o 0 20 0 1762.06 1802.85 149.56 o 1 20 0 76.47 44.50 67.52 o 2 20 0 1186.44 1177.11 106.05 o 3 20 0 0.36 -0.66 68.67 o 4 20 0 1505.19 1598.77 81.34 o 5 20 0 35.00 21.16 53.58 o 6 20 0 449.32 476.27 68.37 o 7 20 0 2.69 -13.26 63.02 o 8 20 0 8.61 15.27 87.42 o 9 20 0 10.77 -3.07 99.62 o 10 20 0 27.50 -16.15 120.46 o 1 21 0 25.99 5.05 74.06 o 2 21 0 301.09 298.44 131.79 o 3 21 0 1276.73 1144.93 138.26 o 4 21 0 401.88 322.78 62.80 o 5 21 0 1167.55 1265.37 84.05 o 6 21 0 321.45 277.88 68.25 o 7 21 0 788.35 704.56 103.67 o 8 21 0 327.82 430.05 104.56 o 9 21 0 359.74 264.61 153.87 o 10 21 0 68.22 27.19 163.72 o 0 22 0 319.43 286.83 111.49 o 1 22 0 1803.23 1564.31 110.34 o 2 22 0 1016.26 1018.07 99.39 o 3 22 0 2898.06 2575.57 131.32 o 4 22 0 223.35 159.21 62.29 o 5 22 0 406.65 389.04 69.27 o 6 22 0 6.71 -4.91 68.55 o 7 22 0 157.37 212.92 79.16 o 8 22 0 25.90 -33.39 100.04 o 9 22 0 16.72 19.41 157.90 o 1 23 0 130.82 122.42 79.98 o 2 23 0 203.05 155.31 83.63 o 3 23 0 180.35 74.14 76.08 o 4 23 0 24.48 -12.91 64.69 o 5 23 0 14.78 41.31 70.44 o 6 23 0 850.77 801.44 90.46 o 7 23 0 35.01 2.67 92.97 o 8 23 0 558.60 539.09 119.68 o 9 23 0 27.76 -6.75 149.09 o 0 24 0 1038.40 845.96 142.81 o 1 24 0 772.25 722.52 186.08 o 2 24 0 2334.74 2328.66 202.77 o 3 24 0 78.29 47.00 80.38 o 4 24 0 820.07 881.54 94.11 o 5 24 0 104.12 100.71 77.53 o 6 24 0 260.59 232.31 93.83 o 7 24 0 0.01 12.01 104.75 o 8 24 0 7.85 16.03 162.50 o 1 25 0 156.05 206.86 93.55 o 2 25 0 180.14 110.59 87.63 o 3 25 0 67.87 57.01 95.46 o 4 25 0 13.33 -27.24 67.01 o 5 25 0 206.28 67.92 82.02 o 6 25 0 37.80 42.36 85.43 o 7 25 0 513.93 478.53 115.71 o 0 26 0 40.13 30.10 124.52 o 1 26 0 674.63 727.69 112.08 o 2 26 0 22.56 -42.68 89.78 o 3 26 0 777.76 819.42 116.59 o 4 26 0 39.33 10.87 79.22 o 5 26 0 71.86 110.42 88.06 o 6 26 0 3.74 -20.39 90.89 o 7 26 0 70.13 61.44 113.41 o 1 27 0 78.05 -0.11 99.07 o 2 27 0 42.14 22.34 96.84 o 3 27 0 151.12 203.46 102.36 o 4 27 0 453.93 343.71 92.42 o 5 27 0 17.31 59.37 94.30 o 6 27 0 467.37 479.79 106.56 o 0 28 0 1300.88 1155.77 190.25 o 1 28 0 433.52 355.29 112.79 o 2 28 0 453.64 474.73 116.88 o 3 28 0 57.83 63.36 116.63 o 4 28 0 322.56 409.32 96.94 o 5 28 0 51.28 47.17 96.58 o 6 28 0 85.71 116.65 178.53 o 1 29 0 41.96 -33.91 115.05 o 2 29 0 0.05 43.46 114.10 o 3 29 0 106.59 49.22 122.85 o 4 29 0 52.53 -12.41 98.40 o 5 29 0 277.50 343.07 133.41 o 0 30 0 72.90 96.77 177.03 o 1 30 0 974.96 858.14 140.64 o 2 30 0 41.30 84.23 120.54 o 3 30 0 220.19 175.29 121.13 o 4 30 0 3.58 -36.79 126.16 o 1 31 0 0.58 15.28 166.81 o 2 31 0 53.42 145.24 185.19 o -13 0 1 77.05 168.69 211.26 o -11 0 1 218.07 313.55 154.06 o -9 0 1 1677.52 1883.02 160.81 o -7 0 1 185.51 254.59 50.69 o -5 0 1 135.90 140.24 35.85 o -3 0 1 1060.31 889.83 36.43 o -1 0 1 72945.03 71419.38 853.16 o 1 0 1 19160.97 22026.69 286.66 o 3 0 1 14420.29 14514.08 210.46 o 5 0 1 15232.31 16464.12 264.52 o 7 0 1 4803.78 4879.14 187.81 o 9 0 1 100.64 207.60 102.86 o 11 0 1 0.24 -26.35 120.11 o -13 1 1 6.21 38.08 144.74 o -12 1 1 101.40 81.05 109.88 o -11 1 1 323.22 312.82 104.84 o -10 1 1 205.38 196.71 131.88 o -9 1 1 1284.96 1381.22 103.85 o -8 1 1 249.64 276.96 46.88 o -7 1 1 7198.38 6945.67 123.45 o -6 1 1 7979.91 8353.44 158.86 o -5 1 1 10663.88 10135.47 118.48 o -4 1 1 10264.55 10840.70 166.29 o -3 1 1 16599.04 16986.32 163.14 o -2 1 1 5086.27 5561.31 54.29 o -1 1 1 18866.03 19091.25 152.70 o 0 1 1 17433.13 15993.54 198.96 o 1 1 1 4169.76 3929.72 53.91 o 2 1 1 4585.40 4117.56 44.20 o 3 1 1 3262.20 2960.62 132.41 o 4 1 1 139.80 70.57 25.32 o 5 1 1 1573.68 1566.78 55.58 o 6 1 1 12.84 46.64 30.87 o 7 1 1 817.55 787.01 76.98 o 8 1 1 1023.43 877.17 97.61 o 9 1 1 177.55 192.40 81.72 o 10 1 1 907.03 888.95 148.39 o 11 1 1 286.45 293.88 116.97 o 12 1 1 178.43 141.43 139.10 o -13 2 1 1.36 -2.53 201.60 o -12 2 1 117.98 111.79 116.44 o -11 2 1 17.14 -52.06 95.07 o -10 2 1 565.74 685.58 98.40 o -9 2 1 410.01 450.40 57.84 o -8 2 1 598.05 735.21 57.51 o -7 2 1 90.38 129.65 41.61 o -6 2 1 117.80 190.61 28.24 o -5 2 1 4732.40 4633.69 70.37 o -4 2 1 1591.46 1539.56 38.52 o -3 2 1 16221.56 15742.66 350.62 o -2 2 1 26490.37 26527.78 293.27 o -1 2 1 1839.71 2100.74 44.54 o 0 2 1 6935.89 7497.65 104.12 o 1 2 1 3000.25 3297.99 37.07 o 2 2 1 191.79 226.09 18.94 o 3 2 1 1106.19 993.94 47.45 o 4 2 1 8383.33 8695.71 120.09 o 5 2 1 211.72 315.78 26.25 o 6 2 1 4058.74 3963.09 70.94 o 7 2 1 45.13 0.24 31.03 o 8 2 1 428.37 524.39 68.05 o 9 2 1 201.94 104.22 63.92 o 10 2 1 97.29 131.11 83.74 o 11 2 1 52.02 -25.34 94.02 o 12 2 1 25.98 -85.77 111.76 o 13 2 1 0.63 -61.89 189.50 o -13 3 1 3.05 -20.25 206.00 o -12 3 1 31.50 59.72 122.05 o -11 3 1 1.67 10.88 98.10 o -10 3 1 292.78 270.93 92.39 o -9 3 1 757.75 963.44 106.37 o -8 3 1 1504.45 1450.83 121.21 o -7 3 1 615.15 760.06 43.23 o -6 3 1 6195.50 5954.90 89.17 o -5 3 1 18396.11 19106.90 196.36 o -4 3 1 4283.60 3734.16 57.48 o -3 3 1 23180.00 24219.04 227.70 o -2 3 1 1318.31 1081.81 26.31 o -1 3 1 2938.74 2914.73 41.34 o 0 3 1 4316.96 4738.80 72.63 o 1 3 1 1434.86 1553.93 28.46 o 2 3 1 6210.92 6171.34 77.88 o 3 3 1 5616.58 6265.22 73.55 o 4 3 1 82.83 85.42 25.85 o 5 3 1 625.14 704.50 38.25 o 6 3 1 288.17 347.57 31.71 o 7 3 1 467.55 356.62 37.05 o 8 3 1 740.42 862.47 50.04 o 9 3 1 2306.77 2123.19 108.58 o 10 3 1 1247.07 1335.18 110.59 o 11 3 1 439.83 407.12 104.16 o 12 3 1 496.49 392.85 116.85 o 13 3 1 93.15 22.69 198.41 o -13 4 1 347.19 353.97 215.66 o -12 4 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