#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224267.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_2224267_Fobs loop_ _publ_author_name 'Song, Juyoung C.' 'Tiekink, Edward R. T.' _publ_section_title ; (2,2'-Bipyridyl)bis[N,N-bis(2-hydroxyethyl)dithiocarbamato-\k^2^S,S']cadmium(II) ; _journal_coeditor_code HB5241 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1667 _journal_page_last m1668 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.850 _cell_angle_beta 85.860 _cell_angle_gamma 81.210 _cell_length_a 10.0770 _cell_length_b 11.5680 _cell_length_c 11.6760 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file hb5241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.42 _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' 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 9634.31 9421.01 108.22 o 3 0 0 2020.20 1954.50 15.67 o 4 0 0 4220.49 4166.87 26.30 o 5 0 0 2182.35 2236.64 55.92 o 6 0 0 888.64 902.98 24.83 o 7 0 0 2278.40 2486.80 54.73 o 8 0 0 1193.38 1258.45 50.56 o 9 0 0 127.05 94.27 8.98 o 10 0 0 1594.46 1665.85 61.49 o 11 0 0 294.15 254.41 33.94 o 12 0 0 45.13 33.11 22.55 o -12 1 0 437.49 387.13 123.90 o -11 1 0 308.30 294.11 42.21 o -10 1 0 16.32 13.99 5.00 o -9 1 0 237.82 239.32 19.65 o -8 1 0 369.90 446.16 29.82 o -7 1 0 972.11 992.46 48.22 o -6 1 0 294.79 297.95 17.35 o -5 1 0 10120.13 10346.12 106.16 o -4 1 0 1778.10 1763.49 29.30 o -3 1 0 736.01 751.36 32.12 o -2 1 0 14.14 12.97 4.04 o -1 1 0 4446.43 4358.51 37.47 o 2 1 0 2454.16 2133.07 39.00 o 3 1 0 822.15 754.13 20.82 o 4 1 0 1958.00 1952.86 29.72 o 5 1 0 6410.53 6645.76 82.51 o 6 1 0 2635.78 2673.26 51.52 o 7 1 0 1834.31 1797.71 60.20 o 8 1 0 17.33 20.48 3.62 o 9 1 0 6233.28 6788.78 279.56 o 10 1 0 2510.22 2554.83 122.96 o 11 1 0 93.42 83.68 23.97 o 12 1 0 66.74 35.34 26.00 o -12 2 0 231.69 147.94 43.58 o -11 2 0 179.65 151.74 18.14 o -10 2 0 369.06 320.69 36.30 o -9 2 0 1189.82 1190.37 60.01 o -8 2 0 5.06 10.56 5.67 o -7 2 0 667.15 615.89 44.62 o -6 2 0 6389.26 6459.70 167.36 o -5 2 0 508.98 444.05 30.17 o -4 2 0 3242.57 3267.22 67.34 o -3 2 0 2402.24 2246.33 31.84 o -2 2 0 5943.19 5700.91 58.92 o -1 2 0 22207.43 22033.88 214.58 o 0 2 0 9370.21 8860.62 85.57 o 1 2 0 2091.66 2000.36 15.32 o 2 2 0 3603.20 3583.98 107.21 o 3 2 0 57.24 60.26 18.48 o 4 2 0 7083.40 6440.73 169.90 o 5 2 0 11107.55 11061.11 781.37 o 6 2 0 1243.07 1145.75 54.03 o 7 2 0 155.50 177.92 31.28 o 8 2 0 807.95 952.59 99.32 o 9 2 0 4246.08 4706.94 247.89 o 10 2 0 252.66 209.22 47.53 o 11 2 0 220.29 228.52 46.74 o 12 2 0 239.76 195.52 41.19 o -11 3 0 196.13 204.26 22.68 o -10 3 0 124.34 102.44 15.79 o -9 3 0 24.50 29.43 5.58 o -8 3 0 344.87 354.87 30.08 o -7 3 0 2601.72 2788.59 79.46 o -6 3 0 5016.58 5278.14 102.94 o -5 3 0 4.29 25.46 5.88 o -4 3 0 2592.62 2361.44 52.86 o -3 3 0 1896.19 1835.49 36.71 o -2 3 0 7804.66 7672.17 73.70 o -1 3 0 183.95 226.39 13.21 o 0 3 0 12417.61 11822.43 114.00 o 1 3 0 412.53 402.45 77.29 o 2 3 0 887.92 853.13 17.02 o 3 3 0 3736.33 3696.80 74.05 o 4 3 0 3989.49 3627.35 154.57 o 5 3 0 60.66 104.99 12.87 o 6 3 0 61.79 56.74 27.72 o 7 3 0 1553.62 1522.46 61.41 o 8 3 0 3395.10 3680.82 175.31 o 9 3 0 272.74 247.24 37.88 o 10 3 0 313.18 327.20 57.09 o 11 3 0 126.17 138.63 29.80 o 12 3 0 78.39 30.32 17.19 o -11 4 0 141.82 112.47 17.28 o -10 4 0 127.48 135.78 18.66 o -9 4 0 649.08 677.00 58.64 o -8 4 0 658.09 614.77 52.22 o -7 4 0 4299.82 4329.55 120.82 o -6 4 0 36.06 24.67 7.16 o -5 4 0 4475.95 4749.73 91.47 o -4 4 0 2974.18 3079.52 77.04 o -3 4 0 625.99 661.61 27.45 o -2 4 0 138.63 138.72 9.36 o -1 4 0 1790.60 1574.99 38.65 o 0 4 0 4044.48 3973.33 66.48 o 1 4 0 552.97 499.37 36.77 o 2 4 0 6400.05 6362.67 79.21 o 3 4 0 19734.46 20609.92 255.82 o 4 4 0 3629.74 3621.82 110.70 o 5 4 0 2097.66 2179.66 132.22 o 6 4 0 644.99 775.17 122.07 o 7 4 0 941.16 1001.43 100.98 o 8 4 0 379.15 371.19 69.77 o 9 4 0 613.85 697.30 71.39 o 10 4 0 751.55 953.84 74.60 o 11 4 0 304.97 283.40 45.21 o 12 4 0 46.32 30.70 10.74 o -11 5 0 8.75 16.97 6.25 o -10 5 0 460.56 425.59 39.76 o -9 5 0 52.86 72.69 12.14 o -8 5 0 60.94 64.99 15.48 o -7 5 0 112.44 77.18 13.88 o -6 5 0 1379.22 1403.05 67.17 o -5 5 0 639.72 597.54 32.68 o -4 5 0 858.03 783.96 36.20 o -3 5 0 668.86 653.78 20.56 o -2 5 0 7321.51 7442.24 76.28 o -1 5 0 847.28 785.25 45.90 o 0 5 0 3622.10 3698.18 54.48 o 1 5 0 5319.28 5485.34 63.63 o 2 5 0 6799.07 6907.30 82.04 o 3 5 0 3222.77 3424.55 61.15 o 4 5 0 107.17 99.34 7.46 o 5 5 0 1639.36 1652.90 46.43 o 6 5 0 643.17 812.50 73.94 o 7 5 0 0.10 30.94 29.15 o 8 5 0 1119.35 1205.66 146.04 o 9 5 0 301.00 360.51 64.39 o 10 5 0 211.35 241.05 42.42 o 11 5 0 12.61 23.79 9.86 o 12 5 0 855.32 887.73 156.78 o -10 6 0 156.04 136.49 17.92 o -9 6 0 26.69 26.22 5.80 o -8 6 0 206.89 190.94 28.53 o -7 6 0 602.77 578.47 58.52 o -6 6 0 714.28 685.68 55.13 o -5 6 0 42.00 61.55 7.60 o -4 6 0 3228.22 3283.67 61.78 o -3 6 0 3635.41 3584.30 58.48 o -2 6 0 1596.33 1562.09 40.01 o -1 6 0 529.93 495.77 31.73 o 0 6 0 846.51 786.06 48.33 o 1 6 0 124.20 100.15 8.95 o 2 6 0 2346.66 2243.21 47.70 o 3 6 0 278.77 257.14 15.03 o 4 6 0 3633.66 3931.93 72.97 o 5 6 0 358.55 362.43 36.21 o 6 6 0 531.82 551.21 26.51 o 7 6 0 3451.20 3811.46 242.31 o 8 6 0 1018.71 1098.03 150.75 o 9 6 0 70.93 83.90 17.88 o 10 6 0 1.97 17.25 11.12 o 11 6 0 641.42 623.94 108.32 o -9 7 0 32.85 31.24 8.93 o -8 7 0 38.55 36.35 21.46 o -7 7 0 27.65 29.35 7.48 o -6 7 0 517.04 513.32 49.98 o -5 7 0 647.37 669.17 57.78 o -4 7 0 7.36 20.51 6.36 o -3 7 0 177.31 207.82 12.52 o -2 7 0 963.66 927.52 34.10 o -1 7 0 1511.81 1466.63 31.99 o 0 7 0 145.39 160.07 11.90 o 1 7 0 236.74 217.99 14.60 o 2 7 0 46.67 49.62 6.66 o 3 7 0 2295.61 2335.78 84.51 o 4 7 0 591.59 626.99 31.93 o 5 7 0 1871.41 1979.25 43.70 o 6 7 0 1646.35 1705.18 128.70 o 7 7 0 1555.06 1628.95 137.71 o 8 7 0 5.40 11.49 16.05 o 9 7 0 1.53 24.40 11.08 o 10 7 0 61.41 64.29 16.58 o 11 7 0 615.81 510.43 123.48 o -9 8 0 121.93 68.37 14.55 o -8 8 0 1.91 30.52 11.54 o -7 8 0 769.09 690.96 81.40 o -6 8 0 435.31 463.38 58.28 o -5 8 0 924.58 935.39 64.35 o -4 8 0 1870.95 1972.41 85.42 o -3 8 0 6.81 18.46 6.98 o -2 8 0 1714.22 1786.01 55.43 o -1 8 0 2.83 25.04 6.48 o 0 8 0 568.72 564.07 35.46 o 1 8 0 48.98 46.10 6.27 o 2 8 0 733.02 770.78 49.55 o 3 8 0 18.06 22.29 9.31 o 4 8 0 72.92 71.08 11.73 o 5 8 0 718.49 761.28 39.88 o 6 8 0 1844.85 1848.97 116.91 o 7 8 0 110.56 67.30 37.37 o 8 8 0 400.73 395.74 62.48 o 9 8 0 2.31 27.69 12.19 o 10 8 0 5.61 21.17 14.62 o 11 8 0 57.88 28.43 7.66 o -8 9 0 133.54 107.84 21.24 o -7 9 0 522.53 434.82 50.24 o -6 9 0 88.20 70.41 13.56 o -5 9 0 164.77 183.30 24.50 o -4 9 0 166.28 164.05 19.90 o -3 9 0 627.64 702.91 47.90 o -2 9 0 1.33 31.57 9.86 o -1 9 0 1139.24 1190.05 71.89 o 0 9 0 969.93 1048.17 73.86 o 1 9 0 277.60 287.58 20.74 o 2 9 0 190.60 176.77 16.80 o 3 9 0 624.27 557.21 43.98 o 4 9 0 802.72 894.01 54.58 o 5 9 0 482.17 446.25 29.30 o 6 9 0 431.65 370.55 38.31 o 7 9 0 371.28 257.01 61.52 o 8 9 0 3.22 11.37 8.28 o 9 9 0 28.23 39.21 10.34 o 10 9 0 25.40 25.69 11.75 o -7 10 0 4.32 18.79 6.71 o -6 10 0 93.91 87.05 16.04 o -5 10 0 40.73 36.95 8.99 o -4 10 0 71.36 79.89 15.00 o -3 10 0 3.35 11.73 11.94 o -2 10 0 579.58 681.86 59.39 o -1 10 0 1858.14 2094.71 146.17 o 0 10 0 1293.06 1309.20 112.44 o 1 10 0 17.50 22.04 6.67 o 2 10 0 1145.52 1149.74 69.78 o 3 10 0 15.31 27.33 6.57 o 4 10 0 6.64 17.98 5.11 o 5 10 0 358.64 326.81 38.94 o 6 10 0 510.18 507.02 85.28 o 7 10 0 453.97 399.10 50.69 o 8 10 0 151.08 90.18 57.07 o 9 10 0 303.60 262.37 48.70 o -6 11 0 206.68 151.86 21.52 o -5 11 0 1.07 15.98 5.06 o -4 11 0 114.41 93.42 12.64 o -3 11 0 259.16 287.94 27.37 o -2 11 0 438.82 393.12 42.44 o -1 11 0 280.58 236.13 30.72 o 0 11 0 2.21 6.54 12.83 o 1 11 0 1110.37 1149.10 117.84 o 2 11 0 184.09 207.59 32.64 o 3 11 0 13.46 13.40 5.95 o 4 11 0 35.05 37.40 16.65 o 5 11 0 180.00 158.05 21.10 o 6 11 0 374.83 309.69 55.52 o 8 11 0 566.14 501.07 170.61 o -4 12 0 226.79 166.93 25.37 o -3 12 0 85.37 80.08 10.81 o -2 12 0 22.70 35.18 8.94 o -1 12 0 1.04 23.24 8.91 o 0 12 0 310.04 335.74 39.49 o 1 12 0 143.82 138.51 22.99 o 2 12 0 424.80 359.96 52.75 o 3 12 0 712.77 632.21 89.69 o 4 12 0 4.27 23.28 9.14 o 5 12 0 30.94 41.52 13.96 o 6 12 0 4.85 17.99 25.82 o 7 12 0 187.83 115.57 59.92 o -2 13 0 77.77 44.74 10.18 o -1 13 0 181.91 118.95 19.07 o 0 13 0 96.51 88.37 12.93 o 1 13 0 395.90 393.42 33.62 o 2 13 0 619.93 733.61 111.78 o 3 13 0 97.87 94.17 21.40 o 4 13 0 25.15 31.33 17.46 o 5 13 0 107.60 91.24 24.98 o -4 -13 1 681.46 641.43 113.36 o -3 -13 1 151.75 122.18 18.65 o -2 -13 1 3.62 27.69 9.71 o -1 -13 1 64.74 52.85 15.82 o 0 -13 1 61.61 48.12 11.07 o 1 -13 1 16.60 19.89 9.00 o -6 -12 1 87.99 50.17 25.80 o -5 -12 1 580.31 508.10 69.61 o -4 -12 1 183.66 150.91 21.77 o -3 -12 1 1.24 7.29 8.25 o -2 -12 1 452.98 416.22 49.66 o -1 -12 1 307.19 314.29 35.29 o 0 -12 1 5.26 2.32 5.94 o 1 -12 1 31.98 41.99 11.73 o 2 -12 1 21.69 35.75 10.94 o 3 -12 1 267.45 220.59 23.31 o -8 -11 1 225.42 205.55 69.06 o -7 -11 1 312.15 381.64 127.55 o -6 -11 1 537.17 515.38 69.18 o -5 -11 1 375.69 324.27 47.76 o -4 -11 1 14.55 20.30 9.47 o -3 -11 1 91.24 82.32 16.47 o -2 -11 1 804.82 904.95 111.56 o -1 -11 1 41.59 54.53 13.16 o 0 -11 1 403.63 447.24 44.41 o 1 -11 1 98.18 120.91 15.89 o 2 -11 1 119.61 128.57 15.90 o 3 -11 1 1.56 19.73 8.49 o 4 -11 1 345.46 309.18 38.81 o 5 -11 1 324.11 250.72 38.89 o -9 -10 1 285.56 239.33 53.25 o -8 -10 1 336.79 314.01 121.66 o -7 -10 1 322.13 152.12 34.15 o -6 -10 1 0.21 16.73 4.96 o -5 -10 1 667.35 495.44 58.64 o -4 -10 1 366.40 310.84 32.08 o -3 -10 1 0.99 25.78 13.40 o -2 -10 1 550.51 462.45 40.21 o -1 -10 1 1274.95 1299.77 106.86 o 0 -10 1 599.77 654.95 59.75 o 1 -10 1 0.69 14.11 11.59 o 2 -10 1 8.46 28.47 7.23 o 3 -10 1 749.73 759.35 70.24 o 4 -10 1 374.49 366.69 38.52 o 5 -10 1 11.86 28.43 7.21 o 6 -10 1 0.26 17.68 7.16 o -10 -9 1 43.50 29.90 9.74 o -9 -9 1 847.71 740.48 151.58 o -8 -9 1 480.49 470.08 85.77 o -7 -9 1 1.45 6.04 6.36 o -6 -9 1 463.89 414.90 38.33 o -5 -9 1 240.34 234.56 21.03 o -4 -9 1 3.87 14.04 4.35 o -3 -9 1 0.21 22.66 7.52 o -2 -9 1 3466.32 3850.73 103.60 o -1 -9 1 2208.41 2340.89 119.55 o 0 -9 1 165.79 139.06 20.22 o 1 -9 1 764.31 766.55 54.88 o 2 -9 1 2253.64 2425.07 95.58 o 3 -9 1 299.33 277.55 25.03 o 4 -9 1 137.35 114.35 16.63 o 5 -9 1 73.57 52.56 10.62 o 6 -9 1 72.83 61.44 12.71 o 7 -9 1 12.83 21.92 8.90 o 8 -9 1 449.55 361.44 43.63 o -10 -8 1 182.42 208.73 73.53 o -9 -8 1 50.15 30.18 14.78 o -8 -8 1 55.66 51.19 22.98 o -7 -8 1 783.55 795.07 66.17 o -6 -8 1 1833.27 1966.35 51.41 o -5 -8 1 23.68 17.76 4.39 o -4 -8 1 335.78 309.76 43.92 o -3 -8 1 729.74 779.25 39.61 o -2 -8 1 3250.40 3408.23 90.07 o -1 -8 1 1007.04 982.22 56.30 o 0 -8 1 1453.06 1482.01 52.76 o 1 -8 1 1119.10 1171.67 57.10 o 2 -8 1 333.99 332.58 24.32 o 3 -8 1 1618.64 1591.50 56.72 o 4 -8 1 781.07 848.56 66.78 o 5 -8 1 228.98 218.17 22.00 o 6 -8 1 274.88 267.50 29.69 o 7 -8 1 341.75 278.55 52.01 o 8 -8 1 1130.01 1145.31 156.83 o -11 -7 1 561.08 596.06 62.46 o -10 -7 1 67.88 97.90 29.86 o -9 -7 1 8.10 14.50 22.65 o -8 -7 1 834.98 890.68 127.03 o -7 -7 1 3070.52 3594.05 288.11 o -6 -7 1 30.44 46.82 29.58 o -5 -7 1 3673.94 3850.76 96.87 o -4 -7 1 1805.96 1946.93 44.51 o -3 -7 1 1830.64 1814.30 56.08 o -2 -7 1 18.93 20.54 6.80 o -1 -7 1 55.58 60.59 10.64 o 0 -7 1 684.84 653.09 25.63 o 1 -7 1 1978.36 1977.93 46.37 o 2 -7 1 126.57 112.40 7.27 o 3 -7 1 3369.15 3535.72 85.60 o 4 -7 1 122.24 122.14 10.80 o 5 -7 1 102.76 86.03 13.01 o 6 -7 1 0.54 9.15 11.90 o 7 -7 1 1649.19 1725.02 127.81 o 8 -7 1 880.49 890.82 81.97 o 9 -7 1 7.50 31.38 7.44 o -11 -6 1 14.21 26.12 13.12 o -10 -6 1 366.50 329.49 64.70 o -9 -6 1 1220.59 1389.93 134.93 o -8 -6 1 3012.78 3594.75 193.08 o -7 -6 1 141.97 150.50 33.72 o -6 -6 1 2631.56 2825.75 171.02 o -5 -6 1 1406.93 1458.03 37.87 o -4 -6 1 2754.47 2935.58 67.65 o -3 -6 1 318.64 332.29 19.63 o -2 -6 1 2515.06 2551.57 33.83 o -1 -6 1 2802.92 2833.38 71.47 o 0 -6 1 1.02 18.79 7.28 o 1 -6 1 942.32 925.62 28.91 o 2 -6 1 10543.99 10730.13 157.28 o 3 -6 1 2115.30 1979.36 42.03 o 4 -6 1 174.20 170.41 12.26 o 5 -6 1 515.69 480.13 30.98 o 6 -6 1 929.57 952.06 68.94 o 7 -6 1 409.23 408.17 51.00 o 8 -6 1 1.58 18.33 5.67 o 9 -6 1 348.29 381.96 41.98 o 10 -6 1 117.18 92.89 15.47 o -12 -5 1 28.69 16.90 10.48 o -11 -5 1 753.80 705.36 143.19 o -10 -5 1 391.19 454.31 84.19 o -9 -5 1 755.18 975.08 81.35 o -8 -5 1 817.34 817.68 81.87 o -7 -5 1 871.90 964.16 90.26 o -6 -5 1 4393.59 4618.94 250.03 o -5 -5 1 250.40 240.00 19.24 o -4 -5 1 53.04 65.11 5.52 o -3 -5 1 6539.95 6814.24 112.91 o -2 -5 1 2296.33 2275.63 39.10 o -1 -5 1 156.47 154.48 11.84 o 0 -5 1 248.86 257.65 13.05 o 1 -5 1 12276.73 12564.70 141.47 o 2 -5 1 12378.02 12671.92 119.42 o 3 -5 1 1602.33 1520.46 24.51 o 4 -5 1 2385.07 2410.08 47.81 o 5 -5 1 425.32 469.48 20.35 o 6 -5 1 1229.24 1151.69 63.01 o 7 -5 1 141.70 137.13 13.20 o 8 -5 1 981.89 1200.54 96.90 o 9 -5 1 43.01 57.50 9.54 o 10 -5 1 4.97 26.00 9.34 o -12 -4 1 343.75 224.52 60.91 o -11 -4 1 1301.10 1474.65 127.59 o -10 -4 1 848.81 918.84 103.10 o -9 -4 1 22.50 32.95 13.51 o -8 -4 1 708.58 837.99 114.66 o -7 -4 1 1492.24 1839.23 158.82 o -6 -4 1 283.60 267.74 23.80 o -5 -4 1 38.96 50.91 25.80 o -4 -4 1 10180.46 10886.49 369.89 o -3 -4 1 4335.26 4551.26 62.50 o -2 -4 1 4717.88 4968.81 66.58 o -1 -4 1 4024.95 3767.73 59.19 o 0 -4 1 3113.55 2908.45 36.15 o 1 -4 1 14814.35 14479.28 205.23 o 2 -4 1 222.28 248.96 14.72 o 3 -4 1 11062.54 11713.67 127.63 o 4 -4 1 906.09 834.64 45.80 o 5 -4 1 10.24 29.87 4.57 o 6 -4 1 551.98 514.12 27.81 o 7 -4 1 1968.88 2016.65 112.00 o 8 -4 1 707.41 645.08 50.56 o 9 -4 1 12.58 41.42 8.15 o 10 -4 1 440.35 433.43 47.20 o 11 -4 1 1185.48 1470.11 202.46 o -12 -3 1 1257.34 1614.25 240.08 o -11 -3 1 339.99 274.93 63.45 o -10 -3 1 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