#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224266.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_2224266_Fobs loop_ _publ_author_name 'Song, Juyoung C.' 'Tiekink, Edward R. T.' _publ_section_title ; (2,2'-Bipyridyl)bis[N-(2-hydroxyethyl)-N-n-propyldithiocarbamato-\k^2^S,S']cadmium(II) acetonitrile solvate ; _journal_coeditor_code HB5240 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1669 _journal_page_last m1670 _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 99.786 _cell_angle_gamma 90.000 _cell_length_a 7.3277 _cell_length_b 23.8216 _cell_length_c 17.1159 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file hb5240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _36' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.84 _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 1 0 0 1213.03 1326.25 40.75 o 2 0 0 31061.93 28385.04 278.56 o 3 0 0 3136.45 2784.66 118.09 o 4 0 0 11172.93 11857.44 204.06 o 5 0 0 5655.93 5581.50 126.84 o 6 0 0 492.23 631.51 297.79 o 7 0 0 6696.56 6434.40 138.77 o 8 0 0 3.67 69.72 677.80 o 9 0 0 1344.58 1516.00 60.91 o 2 1 0 16.25 46.49 7.56 o 3 1 0 22056.86 20835.90 175.13 o 4 1 0 3199.11 2335.96 120.61 o 5 1 0 314.05 280.19 38.29 o 6 1 0 8276.97 7562.16 127.21 o 7 1 0 2004.04 1811.51 51.79 o 8 1 0 5300.29 6145.99 437.39 o 9 1 0 13.28 31.22 10.69 o 1 2 0 3586.06 3272.17 81.63 o 2 2 0 2424.92 2364.65 52.65 o 3 2 0 1514.65 1288.75 34.18 o 4 2 0 10895.21 10700.33 161.05 o 5 2 0 8249.46 8041.92 150.50 o 6 2 0 846.75 691.29 69.24 o 7 2 0 6325.66 6395.02 244.18 o 8 2 0 2.40 24.33 5.66 o 9 2 0 2116.80 2152.47 93.73 o 1 3 0 24398.00 23964.67 115.64 o 2 3 0 1737.02 1646.27 108.40 o 3 3 0 17472.05 17075.51 283.05 o 4 3 0 317.71 253.84 17.93 o 5 3 0 162.24 143.29 25.74 o 6 3 0 4887.83 4825.07 121.32 o 7 3 0 548.56 497.44 39.87 o 8 3 0 4143.85 4206.13 97.92 o 9 3 0 0.81 1.71 8.15 o 1 4 0 10195.65 10188.27 137.42 o 2 4 0 27407.54 26665.04 207.75 o 3 4 0 2614.10 2846.54 63.94 o 4 4 0 13016.03 12687.99 129.66 o 5 4 0 3655.70 3624.77 58.51 o 6 4 0 1265.77 1135.59 71.10 o 7 4 0 4929.05 5209.11 109.55 o 8 4 0 551.67 527.26 44.29 o 1 5 0 495.22 565.47 43.48 o 2 5 0 506.08 550.41 32.37 o 3 5 0 3928.71 3537.61 49.76 o 4 5 0 4714.23 4425.65 126.33 o 5 5 0 13645.74 12623.76 159.70 o 6 5 0 4040.13 3912.37 146.14 o 7 5 0 1229.19 1031.53 76.51 o 8 5 0 4798.92 4956.65 124.14 o 1 6 0 25821.98 27145.67 260.27 o 2 6 0 21383.11 20347.53 168.02 o 3 6 0 4042.79 3713.82 67.62 o 4 6 0 12272.82 12158.97 152.08 o 5 6 0 6274.12 5944.15 165.91 o 6 6 0 4150.84 3630.21 160.23 o 7 6 0 4632.19 4655.02 124.90 o 8 6 0 487.30 508.44 50.67 o 1 7 0 28171.88 26243.80 179.58 o 2 7 0 2891.26 3186.40 46.67 o 3 7 0 1434.48 1179.43 48.14 o 4 7 0 10090.18 9957.71 126.20 o 5 7 0 20385.75 19710.50 432.91 o 6 7 0 1898.14 1703.70 158.71 o 7 7 0 88.19 104.51 23.49 o 8 7 0 489.09 558.51 43.34 o 1 8 0 3996.13 4311.80 50.72 o 2 8 0 21483.55 21028.24 297.67 o 3 8 0 8412.85 8448.81 102.74 o 4 8 0 5039.48 4877.61 95.98 o 5 8 0 8305.67 7934.97 269.29 o 6 8 0 4327.10 3998.60 151.78 o 7 8 0 1173.51 1225.58 67.91 o 8 8 0 0.29 13.21 15.52 o 1 9 0 16508.75 16861.52 267.55 o 2 9 0 21209.69 21850.10 452.78 o 3 9 0 1604.30 1402.92 43.90 o 4 9 0 7863.59 7737.79 166.73 o 5 9 0 10011.95 9797.59 159.69 o 6 9 0 3658.47 3681.38 102.43 o 7 9 0 689.51 744.40 67.28 o 8 9 0 120.30 124.37 18.75 o 1 10 0 5100.12 5044.53 46.21 o 2 10 0 19757.04 19365.58 269.98 o 3 10 0 14184.40 13940.60 197.69 o 4 10 0 4815.11 4655.44 103.36 o 5 10 0 4715.65 4541.16 103.46 o 6 10 0 260.97 293.60 23.73 o 7 10 0 737.84 807.91 69.69 o 8 10 0 1.85 8.89 12.42 o 1 11 0 5833.43 5091.13 146.64 o 2 11 0 15035.71 14806.84 151.34 o 3 11 0 5617.94 5130.16 63.64 o 4 11 0 725.05 755.09 57.46 o 5 11 0 5018.98 4953.33 126.78 o 6 11 0 1453.39 1521.55 46.90 o 7 11 0 12.02 28.66 7.07 o 8 11 0 381.78 409.81 28.41 o 1 12 0 225.44 243.00 12.64 o 2 12 0 2296.22 2126.24 48.23 o 3 12 0 5405.86 5311.59 66.34 o 4 12 0 9064.27 9285.51 150.39 o 5 12 0 2092.40 1966.79 70.69 o 6 12 0 727.17 858.66 56.34 o 7 12 0 1599.03 1729.02 136.55 o 8 12 0 5.53 20.64 9.31 o 1 13 0 7057.70 7546.43 124.96 o 2 13 0 827.96 874.26 27.90 o 3 13 0 5841.35 6255.11 265.72 o 4 13 0 14.99 38.86 11.93 o 5 13 0 482.88 627.70 53.59 o 6 13 0 3010.81 3167.14 76.66 o 7 13 0 796.46 852.67 69.10 o 8 13 0 187.24 180.85 25.08 o 1 14 0 1485.99 1288.83 52.38 o 2 14 0 1381.97 1360.07 39.01 o 3 14 0 66.64 66.02 8.94 o 4 14 0 2085.87 2107.08 55.31 o 5 14 0 1642.72 1649.89 100.52 o 6 14 0 1511.07 1568.83 88.29 o 7 14 0 2180.62 2223.23 55.92 o 8 14 0 161.26 196.64 21.44 o 2 15 0 11.22 16.89 1.81 o 3 15 0 5084.26 5278.30 105.53 o 4 15 0 19.66 26.54 7.11 o 5 15 0 162.90 181.93 16.79 o 6 15 0 3383.05 3493.98 71.25 o 7 15 0 2111.74 2146.82 49.68 o 1 16 0 234.29 187.44 25.75 o 2 16 0 1334.16 1313.55 43.59 o 3 16 0 377.05 321.56 17.46 o 4 16 0 3574.38 3444.23 53.47 o 5 16 0 1114.92 1049.94 61.56 o 6 16 0 352.31 438.76 51.55 o 7 16 0 1670.69 1641.80 67.38 o 1 17 0 11397.50 12129.37 277.96 o 2 17 0 509.29 397.39 33.74 o 3 17 0 3262.67 3255.26 60.23 o 4 17 0 1223.73 1046.11 39.04 o 5 17 0 83.48 87.65 15.73 o 6 17 0 564.32 593.96 40.63 o 7 17 0 729.17 793.14 81.77 o 1 18 0 21.11 517.72 197.28 o 2 18 0 2233.65 2268.54 52.27 o 3 18 0 147.58 156.64 15.66 o 4 18 0 1503.00 1454.54 29.39 o 5 18 0 4380.93 4409.23 80.18 o 6 18 0 237.26 204.32 21.94 o 7 18 0 3739.62 4007.33 82.89 o 1 19 0 5298.63 722.80 446.93 o 2 19 0 118.34 118.05 17.02 o 3 19 0 2235.47 2466.06 54.21 o 4 19 0 2911.50 2876.75 54.01 o 5 19 0 52.77 41.77 11.16 o 6 19 0 724.29 668.53 91.61 o 7 19 0 61.80 62.82 35.01 o 1 20 0 1006.19 943.97 187.24 o 2 20 0 6058.62 6296.00 131.46 o 3 20 0 3.63 7.66 2.98 o 4 20 0 525.37 486.78 26.41 o 5 20 0 2035.22 1865.31 33.08 o 6 20 0 68.67 69.99 13.09 o 1 21 0 1192.73 1702.01 87.84 o 2 21 0 421.76 377.99 40.20 o 3 21 0 1824.83 1814.67 50.57 o 4 21 0 1701.25 1640.82 43.12 o 5 21 0 1219.85 1197.01 71.94 o 6 21 0 82.04 78.03 18.56 o 0 22 0 9.29 22.37 25.92 o 1 22 0 599.08 615.49 69.67 o 2 22 0 1470.57 1765.59 104.30 o 3 22 0 275.35 209.07 18.74 o 4 22 0 235.37 193.11 36.06 o 5 22 0 252.82 172.48 51.97 o 6 22 0 326.02 293.23 70.69 o 1 23 0 289.18 324.12 36.46 o 2 23 0 43.43 46.29 14.87 o 3 23 0 6.61 5.47 4.24 o 4 23 0 65.40 57.24 15.06 o 5 23 0 1228.05 1319.55 66.56 o 0 24 0 28.11 1130.53 791.48 o 1 24 0 0.22 39.15 131.90 o 2 24 0 2554.85 2609.29 69.34 o 3 24 0 183.55 147.62 32.09 o 4 24 0 560.76 573.71 20.92 o 5 24 0 16.29 28.40 12.11 o 1 25 0 148.23 184.99 40.74 o 2 25 0 248.40 225.67 40.69 o 3 25 0 31.79 9.63 9.99 o 0 26 0 231.79 290.58 53.15 o 1 26 0 7.51 72.10 44.42 o 2 26 0 1526.59 1456.47 109.41 o 3 26 0 2015.83 2001.60 49.00 o 1 27 0 737.28 802.64 329.27 o 2 27 0 1114.46 1022.10 50.12 o 3 27 0 542.93 476.05 193.90 o 0 28 0 1074.23 971.41 115.46 o 1 28 0 727.92 730.51 63.10 o 2 28 0 379.96 406.81 119.11 o 3 28 0 1670.79 1573.61 176.24 o 1 29 0 426.50 538.20 105.63 o 2 29 0 250.41 270.32 442.61 o -9 1 1 19.13 32.74 10.49 o -8 1 1 17.59 23.22 6.77 o -7 1 1 939.46 1108.92 94.30 o -6 1 1 22.60 45.27 12.99 o -5 1 1 54.35 135.61 31.50 o -4 1 1 0.19 5.70 8.07 o -3 1 1 418.88 301.78 55.65 o -2 1 1 419.72 337.81 33.44 o -1 1 1 8452.86 8031.35 142.56 o 1 1 1 3702.89 3740.77 33.50 o 2 1 1 4600.67 4485.04 53.53 o 3 1 1 7732.21 7598.15 106.75 o 4 1 1 40.90 44.96 14.73 o 5 1 1 2434.28 2212.80 32.86 o 6 1 1 116.95 111.05 22.40 o 7 1 1 9.83 24.77 10.75 o 8 1 1 482.03 598.65 61.69 o -9 2 1 18.99 29.91 11.80 o -8 2 1 3005.29 3275.00 148.03 o -7 2 1 16.91 42.64 16.50 o -6 2 1 554.49 579.16 149.51 o -5 2 1 8.59 18.31 6.67 o -4 2 1 7881.05 7987.55 112.00 o -3 2 1 2996.26 2773.41 168.37 o -2 2 1 114.26 129.92 14.34 o -1 2 1 10808.54 10862.39 188.27 o 0 2 1 125.44 77.29 10.60 o 1 2 1 6395.73 6330.50 54.84 o 2 2 1 1603.59 1760.29 34.55 o 3 2 1 543.34 438.02 26.82 o 4 2 1 362.16 298.98 25.14 o 5 2 1 896.62 788.33 39.43 o 6 2 1 3577.81 3372.57 74.10 o 7 2 1 255.22 284.96 26.58 o 8 2 1 152.45 141.83 16.15 o -9 3 1 4.49 4.03 5.62 o -8 3 1 11.19 29.37 6.68 o -7 3 1 1250.68 1302.01 34.47 o -6 3 1 4.20 23.77 8.51 o -4 3 1 145.59 104.27 13.04 o -3 3 1 25536.27 26264.68 182.07 o -2 3 1 856.80 838.59 34.89 o -1 3 1 107.37 106.84 6.39 o 0 3 1 423.83 434.90 19.97 o 1 3 1 113.83 109.38 5.59 o 2 3 1 9851.90 9502.58 96.21 o 3 3 1 1158.77 1147.87 36.53 o 4 3 1 367.07 325.14 37.07 o 5 3 1 97.27 127.47 22.96 o 6 3 1 620.20 533.94 60.60 o 7 3 1 196.13 172.64 23.36 o 8 3 1 1622.42 1653.06 81.67 o -9 4 1 523.27 600.42 39.90 o -8 4 1 1245.83 1220.48 60.07 o -7 4 1 321.15 328.04 44.07 o -6 4 1 3575.61 3422.85 103.32 o -5 4 1 565.44 541.03 27.56 o -4 4 1 152.31 127.36 10.08 o -3 4 1 169.36 242.71 30.97 o -2 4 1 8797.75 8811.57 104.44 o -1 4 1 332.28 286.59 16.15 o 0 4 1 1046.06 1130.14 27.99 o 1 4 1 437.50 684.78 27.38 o 2 4 1 12591.73 12171.01 160.76 o 3 4 1 12151.93 11842.19 114.30 o 4 4 1 206.48 145.28 19.69 o 5 4 1 1096.18 939.15 62.20 o 6 4 1 971.61 845.92 74.65 o 7 4 1 258.94 223.97 31.33 o 8 4 1 76.69 79.40 20.87 o -9 5 1 373.41 411.24 30.93 o -8 5 1 381.45 457.57 82.85 o -7 5 1 136.84 142.93 22.52 o -6 5 1 76.84 56.07 9.44 o -5 5 1 2200.01 2018.14 20.91 o -4 5 1 2367.11 2211.94 31.46 o -3 5 1 12669.96 12976.28 136.45 o -2 5 1 715.44 696.29 67.34 o -1 5 1 12633.28 12137.75 166.26 o 0 5 1 1783.64 2171.06 77.54 o 1 5 1 3686.41 4093.61 40.27 o 2 5 1 3681.61 3412.30 40.98 o 3 5 1 104.58 89.67 7.19 o 4 5 1 293.88 259.38 21.44 o 5 5 1 1638.83 1514.98 34.21 o 6 5 1 2367.65 2098.95 63.68 o 7 5 1 843.72 927.01 485.57 o 8 5 1 79.78 92.93 16.25 o -8 6 1 186.13 192.98 32.64 o -7 6 1 25.36 5.18 12.20 o -6 6 1 8771.30 9074.99 143.17 o -5 6 1 4788.46 4716.45 137.46 o -4 6 1 35.52 39.95 7.10 o -3 6 1 772.85 813.34 17.89 o -2 6 1 3802.58 3785.16 44.79 o -1 6 1 13229.74 13650.50 112.59 o 0 6 1 249.59 301.61 20.86 o 1 6 1 5415.41 5870.88 51.57 o 2 6 1 804.79 822.84 12.80 o 3 6 1 480.27 411.60 23.41 o 4 6 1 5892.61 5545.58 69.60 o 5 6 1 567.25 515.45 18.80 o 6 6 1 92.47 66.33 20.59 o 7 6 1 47.66 46.08 10.13 o 8 6 1 11.97 23.43 8.57 o -8 7 1 294.85 233.79 43.39 o -7 7 1 1118.20 1373.23 96.82 o -6 7 1 968.29 1001.35 55.63 o -5 7 1 1184.21 1187.83 62.00 o -4 7 1 1447.04 1318.29 84.71 o -3 7 1 1498.90 1662.96 68.14 o -2 7 1 1137.67 1413.51 31.59 o -1 7 1 3482.60 3147.97 78.18 o 0 7 1 3080.99 3174.33 8.23 o 1 7 1 2675.94 2809.15 48.71 o 2 7 1 3603.91 3464.56 49.55 o 3 7 1 3480.17 3829.01 46.34 o 4 7 1 369.05 381.51 24.03 o 5 7 1 894.15 845.89 39.13 o 6 7 1 6.48 22.86 9.38 o 7 7 1 301.75 316.93 34.98 o 8 7 1 215.99 228.61 45.33 o -8 8 1 288.82 330.37 30.87 o -7 8 1 71.78 89.43 17.80 o -6 8 1 142.64 189.57 23.75 o -5 8 1 4008.34 3841.22 88.32 o -4 8 1 668.15 652.47 39.59 o -3 8 1 6.34 7.50 12.71 o -2 8 1 0.64 158.98 56.47 o -1 8 1 3618.06 3815.24 74.26 o 0 8 1 3071.65 3107.37 117.69 o 1 8 1 1049.60 1037.77 23.17 o 2 8 1 873.27 982.58 29.83 o 3 8 1 76.59 75.77 6.30 o 4 8 1 257.97 264.32 31.58 o 5 8 1 2654.65 2424.44 58.21 o 6 8 1 130.70 139.72 20.49 o 7 8 1 179.69 157.57 21.35 o 8 8 1 384.98 403.76 52.18 o -8 9 1 229.06 253.22 31.69 o -7 9 1 571.10 685.22 59.63 o -6 9 1 880.54 930.71 58.97 o -5 9 1 2585.74 2598.62 63.89 o -4 9 1 921.15 860.77 42.98 o -3 9 1 1060.91 939.62 34.68 o -2 9 1 3834.80 4043.83 147.18 o -1 9 1 5310.93 5175.13 57.41 o 0 9 1 13102.32 13436.82 190.10 o 1 9 1 397.47 403.67 20.67 o 2 9 1 4062.23 3887.97 56.60 o 3 9 1 18.67 17.16 5.48 o 4 9 1 1709.54 1696.97 98.80 o 5 9 1 182.50 167.27 19.88 o 6 9 1 345.06 398.02 49.41 o 7 9 1 6.58 17.11 10.76 o 8 9 1 1129.22 1242.24 78.46 o -8 10 1 1292.24 1372.76 114.30 o -7 10 1 266.66 275.04 27.81 o -6 10 1 216.60 188.19 24.03 o -5 10 1 38.87 33.14 6.79 o -4 10 1 1847.70 1541.46 25.60 o -3 10 1 1523.69 1383.57 39.24 o -2 10 1 15.33 9.49 8.89 o -1 10 1 11831.25 12226.53 108.70 o 0 10 1 61.90 88.92 8.66 o 1 10 1 19955.99 19614.46 208.59 o 2 10 1 858.35 907.22 26.12 o 3 10 1 813.18 673.45 26.53 o 4 10 1 6904.92 6543.08 101.62 o 5 10 1 3078.32 2793.60 68.29 o 6 10 1 374.10 351.45 27.90 o 7 10 1 233.45 302.97 30.24 o 8 10 1 654.76 681.21 58.34 o -8 11 1 92.27 141.89 17.66 o -7 11 1 586.72 622.08 40.76 o -6 11 1 1256.93 1224.96 89.33 o -5 11 1 352.48 421.22 51.29 o -4 11 1 1852.38 1738.11 36.33 o -3 11 1 313.64 355.62 20.81 o -2 11 1 10106.10 10467.67 175.35 o -1 11 1 18529.21 19459.69 194.66 o 0 11 1 8989.81 8392.53 136.27 o 1 11 1 253.60 219.38 14.01 o 2 11 1 5521.21 5490.82 64.08 o 3 11 1 282.08 262.27 21.07 o 4 11 1 5942.47 5962.25 116.25 o 5 11 1 8041.49 7826.60 170.52 o 6 11 1 16.84 9.87 7.48 o 7 11 1 1784.72 1749.65 71.40 o 8 11 1 1044.93 1235.22 73.17 o -8 12 1 324.84 424.08 52.24 o -7 12 1 1973.94 1973.06 55.91 o -6 12 1 157.90 140.80 19.59 o -5 12 1 66.08 80.65 15.38 o -4 12 1 5579.71 6016.66 119.06 o -3 12 1 5129.38 5265.42 66.35 o -2 12 1 1.73 5.52 2.45 o -1 12 1 4009.92 3727.85 115.07 o 1 12 1 10038.23 10320.46 296.20 o 2 12 1 0.44 13.86 8.98 o 3 12 1 749.21 810.87 31.43 o 4 12 1 6929.82 6796.20 164.86 o 5 12 1 632.98 711.13 61.22 o 6 12 1 624.52 738.93 60.36 o 7 12 1 809.30 920.10 68.14 o 8 12 1 1296.55 1322.59 84.55 o -8 13 1 468.53 450.91 62.10 o -7 13 1 2882.06 3170.93 90.18 o -6 13 1 29.58 59.86 23.43 o -5 13 1 865.91 796.84 59.32 o -4 13 1 869.16 912.85 54.72 o -3 13 1 764.66 759.89 24.58 o -2 13 1 10177.29 10616.49 97.23 o -1 13 1 6295.94 6317.45 227.85 o 1 13 1 57.80 74.00 5.99 o 2 13 1 2481.62 2551.26 40.24 o 3 13 1 1165.65 1031.39 37.06 o 4 13 1 5948.53 6183.55 110.12 o 5 13 1 952.28 893.21 57.13 o 6 13 1 287.75 294.47 38.54 o 7 13 1 1529.79 1597.88 65.06 o 8 13 1 914.97 1063.66 70.78 o -8 14 1 1751.14 1852.87 69.83 o -7 14 1 99.95 122.61 21.70 o -6 14 1 426.95 434.94 34.60 o -5 14 1 5.44 4.85 4.27 o -4 14 1 891.40 847.91 46.82 o -3 14 1 5564.90 5385.47 67.73 o -2 14 1 583.59 621.51 37.93 o -1 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