#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224083.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_2224083_Fobs loop_ _publ_author_name 'Baba, Ibrahim' 'Nik Intan, Nik Ismail' 'Yamin, Bohari M.' 'Ng, Seik Weng' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')bis(N-ethyl-N-phenyldithiocarbamato-\k^2^S,S')cadmium(II) chloroform solvate ; _journal_coeditor_code XU2633 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1364 _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 99.620 _cell_angle_gamma 90.000 _cell_length_a 7.1911 _cell_length_b 27.7520 _cell_length_c 17.1907 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file xu2633Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.03 _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 64188.47 67954.07 1390.45 o 2 0 0 15664.06 20506.11 440.06 o 3 0 0 17736.86 18275.58 406.66 o 4 0 0 2755.25 2585.94 95.67 o 5 0 0 3178.39 2906.17 117.71 o 6 0 0 488.46 516.41 65.74 o 7 0 0 2634.33 2760.39 161.92 o 8 0 0 1388.97 1267.87 217.46 o 1 1 0 54485.71 65833.47 1042.30 o 2 1 0 7992.97 8962.93 145.88 o 3 1 0 911.90 1106.76 40.22 o 4 1 0 3766.36 4196.13 92.45 o 5 1 0 327.94 476.45 39.73 o 6 1 0 3280.23 3306.78 101.90 o 7 1 0 210.02 186.29 42.93 o 8 1 0 166.91 146.93 88.09 o 0 2 0 74947.09 90978.80 3229.70 o 1 2 0 7045.04 8234.44 140.61 o 2 2 0 2590.01 2463.45 52.93 o 3 2 0 18532.16 19625.65 307.42 o 4 2 0 2078.89 1977.46 58.70 o 5 2 0 1480.60 1769.33 65.49 o 6 2 0 996.31 987.05 102.17 o 7 2 0 1505.29 1562.73 96.80 o 8 2 0 583.17 465.11 107.21 o 1 3 0 1905.84 1567.87 61.78 o 2 3 0 13507.36 13479.39 233.07 o 3 3 0 159.01 103.19 19.04 o 4 3 0 3298.43 3305.86 79.85 o 5 3 0 1118.13 1053.12 52.63 o 6 3 0 863.96 1034.78 58.89 o 7 3 0 46.58 56.12 43.58 o 8 3 0 238.72 193.89 90.51 o 0 4 0 14765.75 18746.30 683.11 o 1 4 0 9580.48 12709.16 521.53 o 2 4 0 9885.49 7675.45 143.16 o 3 4 0 28292.96 28706.44 438.41 o 4 4 0 5795.28 5144.14 107.53 o 5 4 0 290.81 346.76 35.49 o 6 4 0 1557.25 1652.64 84.41 o 7 4 0 1102.92 1115.43 87.09 o 8 4 0 163.66 188.94 95.06 o 1 5 0 10680.61 12710.53 244.25 o 2 5 0 5670.10 5020.35 102.27 o 3 5 0 555.68 824.39 56.51 o 4 5 0 5547.70 5153.96 108.07 o 5 5 0 4691.05 4419.44 105.14 o 6 5 0 254.76 305.97 42.25 o 7 5 0 157.71 158.79 72.35 o 8 5 0 477.82 400.44 88.38 o 0 6 0 44071.31 45229.32 1147.29 o 1 6 0 9957.34 9653.37 221.95 o 2 6 0 11401.23 14251.07 350.06 o 3 6 0 414.73 583.50 37.20 o 4 6 0 3406.46 3466.15 83.58 o 5 6 0 561.79 617.17 45.05 o 6 6 0 1232.77 1310.14 64.75 o 7 6 0 960.66 1008.86 85.15 o 8 6 0 0.83 24.63 83.42 o 1 7 0 2023.07 1408.69 52.77 o 2 7 0 27266.53 29439.48 550.44 o 3 7 0 2319.91 2196.02 66.22 o 4 7 0 4279.97 4938.31 106.47 o 5 7 0 12277.37 12565.81 226.85 o 6 7 0 1559.63 1466.23 105.89 o 7 7 0 27.92 71.89 41.59 o 8 7 0 452.36 433.87 68.59 o 0 8 0 359.87 509.15 46.05 o 1 8 0 69269.50 74272.56 1332.22 o 2 8 0 3936.54 3349.77 92.73 o 3 8 0 2753.53 2424.18 70.84 o 4 8 0 11105.91 10783.05 214.06 o 5 8 0 597.60 623.86 46.42 o 6 8 0 1470.94 1485.76 93.44 o 7 8 0 922.38 836.74 79.49 o 8 8 0 0.29 46.22 55.65 o 1 9 0 5735.32 6999.11 179.55 o 2 9 0 23547.36 24666.75 471.87 o 3 9 0 3307.99 3251.49 99.41 o 4 9 0 1148.17 831.38 52.39 o 5 9 0 14235.64 13004.50 254.15 o 6 9 0 981.60 1158.21 105.00 o 7 9 0 0.27 -9.52 70.49 o 8 9 0 88.12 171.69 62.26 o 0 10 0 2174.37 1553.15 144.97 o 1 10 0 26290.15 26156.84 571.19 o 2 10 0 630.00 397.93 40.02 o 3 10 0 1236.64 1049.99 61.20 o 4 10 0 8339.58 7613.11 165.95 o 5 10 0 38.06 85.10 29.99 o 6 10 0 655.27 720.21 73.78 o 7 10 0 248.06 242.33 57.33 o 8 10 0 17.41 127.76 58.58 o 1 11 0 19118.03 18676.30 362.70 o 2 11 0 25548.56 24055.17 467.88 o 3 11 0 5715.81 4900.01 134.70 o 4 11 0 1.96 4.97 32.78 o 5 11 0 7791.83 8008.52 348.61 o 6 11 0 461.60 539.41 63.30 o 7 11 0 10.71 -14.50 50.51 o 0 12 0 3513.18 4052.97 206.19 o 1 12 0 7135.77 6947.82 158.63 o 2 12 0 4.24 1.65 29.94 o 3 12 0 2727.16 2754.44 95.03 o 4 12 0 7352.09 7362.46 224.45 o 5 12 0 648.84 826.85 72.39 o 6 12 0 224.15 165.38 59.00 o 7 12 0 684.13 789.54 96.91 o 1 13 0 6192.20 5378.65 182.70 o 2 13 0 10318.41 10920.84 278.15 o 3 13 0 1072.67 1221.07 70.61 o 4 13 0 419.35 494.93 56.75 o 5 13 0 1391.46 1468.19 111.78 o 6 13 0 485.85 709.09 87.44 o 7 13 0 1.30 73.97 58.34 o 0 14 0 14746.34 14177.15 411.10 o 1 14 0 5020.31 4944.28 131.61 o 2 14 0 1031.46 1072.12 74.57 o 3 14 0 6110.29 5988.40 168.84 o 4 14 0 2000.16 2083.19 110.07 o 5 14 0 21.20 -17.86 45.96 o 6 14 0 166.18 188.02 62.85 o 7 14 0 948.73 1162.31 124.70 o 1 15 0 4751.61 4644.44 134.48 o 2 15 0 1410.93 1457.87 87.50 o 3 15 0 510.47 602.00 66.38 o 4 15 0 842.12 786.24 69.52 o 5 15 0 712.89 795.54 89.94 o 6 15 0 623.25 955.85 186.47 o 7 15 0 0.34 -38.85 53.09 o 0 16 0 23055.15 22291.74 621.10 o 1 16 0 1534.27 1576.20 71.09 o 2 16 0 98.38 179.06 46.07 o 3 16 0 6151.34 5683.04 190.40 o 4 16 0 539.11 431.65 56.60 o 5 16 0 19.52 -12.49 48.66 o 6 16 0 743.21 845.69 167.72 o 7 16 0 1193.22 1197.21 125.72 o 1 17 0 2785.44 2816.13 93.91 o 2 17 0 242.73 212.68 35.90 o 3 17 0 100.79 147.78 47.58 o 4 17 0 1364.70 1516.61 104.93 o 5 17 0 170.47 200.13 58.79 o 6 17 0 218.49 213.60 65.83 o 7 17 0 61.81 16.46 58.81 o 0 18 0 7201.20 6604.27 235.89 o 1 18 0 484.67 386.90 44.48 o 2 18 0 69.23 115.95 32.14 o 3 18 0 5024.25 4849.84 187.34 o 4 18 0 478.83 568.35 73.26 o 5 18 0 105.11 -5.57 60.05 o 6 18 0 732.02 853.18 126.54 o 7 18 0 506.53 545.31 106.33 o 1 19 0 841.52 623.68 54.69 o 2 19 0 1079.30 1114.12 68.88 o 3 19 0 194.98 226.35 55.42 o 4 19 0 486.48 377.37 61.26 o 5 19 0 157.76 239.10 82.71 o 6 19 0 247.58 352.39 90.45 o 0 20 0 7568.19 7708.05 271.97 o 1 20 0 576.96 624.50 57.03 o 2 20 0 29.03 19.17 32.35 o 3 20 0 3833.65 3905.57 128.57 o 4 20 0 2904.51 3380.69 212.65 o 5 20 0 253.32 65.43 62.68 o 6 20 0 357.21 556.95 107.89 o 1 21 0 1842.16 2113.99 93.47 o 2 21 0 1521.49 1643.59 87.36 o 3 21 0 1542.61 1679.18 173.91 o 4 21 0 34.22 -33.91 49.82 o 5 21 0 234.60 273.69 86.12 o 6 21 0 328.56 196.55 81.61 o 0 22 0 8915.94 8506.45 301.19 o 1 22 0 1787.29 1975.31 94.96 o 2 22 0 61.35 34.22 60.30 o 3 22 0 2122.01 2008.88 125.29 o 4 22 0 1701.32 1667.40 162.25 o 5 22 0 163.84 113.31 119.44 o 6 22 0 123.10 187.51 77.47 o 1 23 0 1521.81 1705.90 91.99 o 2 23 0 3412.92 3131.28 114.86 o 3 23 0 1192.07 1021.93 106.76 o 4 23 0 29.04 141.15 66.75 o 5 23 0 552.50 663.81 110.44 o 6 23 0 309.92 363.58 141.42 o 0 24 0 955.57 1216.24 115.17 o 1 24 0 2424.15 2457.87 143.94 o 2 24 0 0.14 6.94 43.59 o 3 24 0 936.51 925.84 96.33 o 4 24 0 716.40 626.34 105.90 o 5 24 0 0.66 161.43 72.45 o 1 25 0 49.53 36.42 37.98 o 2 25 0 1603.86 1584.84 115.33 o 3 25 0 198.95 299.56 66.97 o 4 25 0 46.06 55.72 59.24 o 5 25 0 580.02 832.29 131.33 o 0 26 0 48.16 27.43 50.06 o 1 26 0 555.56 583.69 134.23 o 2 26 0 70.82 65.18 49.03 o 3 26 0 125.36 159.15 61.65 o 4 26 0 214.85 343.17 87.40 o 5 26 0 91.89 184.64 114.15 o 1 27 0 998.78 1226.91 106.38 o 2 27 0 896.54 1129.67 106.26 o 3 27 0 4.44 60.83 66.99 o 4 27 0 84.40 109.48 110.26 o 0 28 0 375.55 454.26 84.01 o 1 28 0 112.13 72.03 43.94 o 2 28 0 508.02 634.16 83.49 o 3 28 0 41.45 71.31 61.98 o 4 28 0 74.87 106.56 71.16 o 1 29 0 456.39 602.08 82.12 o 2 29 0 233.06 167.88 60.65 o 3 29 0 0.78 77.87 78.61 o 4 29 0 23.50 62.49 90.22 o 0 30 0 273.97 327.09 137.88 o 1 30 0 252.18 390.31 74.81 o 2 30 0 168.86 157.57 126.93 o 3 30 0 141.49 235.24 106.01 o 1 31 0 655.86 737.94 126.39 o 2 31 0 519.42 602.13 86.44 o 0 32 0 720.39 772.16 178.08 o 1 32 0 269.95 201.26 93.13 o 2 32 0 100.55 125.04 63.22 o -8 1 1 10.22 -23.09 83.89 o -7 1 1 3.57 27.59 33.08 o -6 1 1 86.75 143.01 38.29 o -5 1 1 246.54 314.96 33.75 o -4 1 1 1991.15 2046.87 58.65 o -3 1 1 7.73 -5.07 13.65 o -2 1 1 1038.35 947.59 32.56 o -1 1 1 5886.83 4333.29 88.32 o 0 1 1 497.43 146.05 8.49 o 1 1 1 19705.01 19467.21 316.43 o 2 1 1 918.75 1357.33 37.74 o 3 1 1 57.24 34.17 15.10 o 4 1 1 601.75 686.98 39.20 o 5 1 1 327.76 350.00 37.25 o 6 1 1 65.77 76.30 29.59 o 7 1 1 79.36 96.29 41.20 o 8 1 1 0.69 -8.23 91.62 o -8 2 1 0.46 -1.50 71.83 o -7 2 1 1.15 34.88 34.36 o -6 2 1 546.89 500.88 45.50 o -5 2 1 44.92 53.47 22.72 o -4 2 1 15.69 57.45 19.35 o -3 2 1 3742.50 3966.50 120.09 o -2 2 1 736.33 551.37 25.01 o -1 2 1 10341.53 12265.21 229.45 o 0 2 1 444.20 188.02 9.18 o 1 2 1 102.03 53.42 12.76 o 2 2 1 16892.51 15538.84 264.29 o 3 2 1 4627.12 4467.15 89.53 o 4 2 1 37.21 34.19 19.64 o 5 2 1 840.40 724.16 46.93 o 6 2 1 578.79 524.61 46.72 o 7 2 1 48.09 135.21 36.48 o 8 2 1 265.50 183.44 93.30 o -8 3 1 225.14 255.00 184.90 o -7 3 1 328.74 270.72 49.05 o -6 3 1 38.86 -35.57 25.97 o -5 3 1 892.81 909.79 48.84 o -4 3 1 1383.14 1478.13 50.83 o -3 3 1 121.08 252.64 27.93 o -2 3 1 280.91 173.81 17.63 o -1 3 1 246.85 382.48 22.28 o 0 3 1 988.26 815.52 24.18 o 1 3 1 4208.54 3801.85 72.23 o 2 3 1 7513.24 8730.67 160.15 o 3 3 1 2608.03 2320.88 57.59 o 4 3 1 225.16 285.39 29.89 o 5 3 1 208.97 158.97 30.70 o 6 3 1 1.15 32.21 28.83 o 7 3 1 891.92 860.78 67.71 o 8 3 1 1.96 98.81 83.96 o -8 4 1 136.39 38.28 125.08 o -7 4 1 228.13 176.48 47.34 o -6 4 1 1124.14 1131.30 60.72 o -5 4 1 2484.29 2429.20 73.58 o -4 4 1 57.47 68.25 19.32 o -3 4 1 19825.41 22103.37 343.87 o -2 4 1 429.96 473.82 29.21 o -1 4 1 2821.69 2576.10 89.16 o 0 4 1 1068.09 948.66 26.05 o 1 4 1 14170.86 13888.70 232.65 o 2 4 1 22536.95 26335.51 586.61 o 3 4 1 1992.09 1994.52 60.98 o 4 4 1 1030.19 1105.49 47.11 o 5 4 1 2417.95 2564.82 76.32 o 6 4 1 901.99 932.40 56.40 o 7 4 1 37.27 36.89 40.23 o 8 4 1 159.73 218.53 69.60 o -8 5 1 44.36 1.05 70.42 o -7 5 1 369.73 279.73 55.50 o -6 5 1 78.09 119.67 31.18 o -5 5 1 972.25 908.43 50.01 o -4 5 1 182.71 194.06 25.80 o -3 5 1 529.83 406.10 28.10 o -2 5 1 11577.91 11824.58 210.61 o -1 5 1 38987.94 40604.52 846.38 o 0 5 1 265.01 161.81 15.19 o 1 5 1 2392.25 4029.21 92.46 o 2 5 1 401.72 393.93 43.16 o 3 5 1 5056.87 6093.34 126.40 o 4 5 1 872.33 740.68 40.64 o 5 5 1 260.61 194.32 31.66 o 6 5 1 853.23 876.13 70.56 o 7 5 1 655.07 629.90 69.21 o 8 5 1 0.79 76.23 60.38 o -8 6 1 0.81 57.51 86.62 o -7 6 1 6.97 69.34 44.83 o -6 6 1 1012.57 1023.58 67.02 o -5 6 1 878.69 961.92 51.47 o -4 6 1 1931.53 2044.26 61.21 o -3 6 1 8656.10 8015.22 215.21 o -2 6 1 4163.42 3716.55 174.02 o -1 6 1 1629.00 1781.38 65.80 o 0 6 1 323.28 584.78 31.12 o 1 6 1 1309.52 1224.77 71.03 o 2 6 1 1.19 177.98 34.24 o 3 6 1 1100.55 1232.54 76.34 o 4 6 1 5.79 -23.34 18.08 o 5 6 1 1122.90 1239.69 57.35 o 6 6 1 302.86 313.98 42.20 o 7 6 1 118.91 157.78 47.22 o 8 6 1 8.07 7.97 55.72 o -8 7 1 1.98 -16.88 42.07 o -7 7 1 6.39 66.79 45.62 o -6 7 1 174.33 98.08 35.93 o -5 7 1 266.07 307.33 35.39 o -4 7 1 1198.97 1206.86 48.92 o -3 7 1 31.73 61.38 28.96 o -2 7 1 4919.86 4582.85 113.13 o -1 7 1 319.58 526.71 40.37 o 0 7 1 5538.92 5427.38 134.71 o 1 7 1 12520.41 11990.31 237.54 o 2 7 1 6730.50 6559.06 128.58 o 3 7 1 2581.86 2734.50 105.51 o 4 7 1 685.52 778.17 47.16 o 5 7 1 64.03 117.64 26.74 o 6 7 1 953.73 931.91 65.43 o 7 7 1 412.46 378.28 61.00 o 8 7 1 100.40 -46.94 59.61 o -8 8 1 207.30 189.22 58.77 o -7 8 1 13.01 20.06 41.98 o -6 8 1 377.31 368.72 46.63 o -5 8 1 818.50 909.32 63.98 o -4 8 1 1836.01 1728.80 59.38 o -3 8 1 91.35 13.14 21.81 o -2 8 1 2014.28 1610.62 61.80 o -1 8 1 3672.78 3761.64 109.34 o 0 8 1 271.85 328.08 28.77 o 1 8 1 4366.95 4082.99 100.74 o 2 8 1 1256.46 1400.43 115.81 o 3 8 1 1019.82 1285.92 51.70 o 4 8 1 233.92 188.09 31.39 o 5 8 1 0.18 16.96 22.95 o 6 8 1 40.41 96.98 33.09 o 7 8 1 237.48 255.37 57.39 o 8 8 1 97.50 282.16 83.69 o -8 9 1 42.55 -39.10 48.75 o -7 9 1 234.72 251.16 56.50 o -6 9 1 396.57 346.51 44.87 o -5 9 1 339.86 371.96 38.65 o -4 9 1 241.22 302.26 39.36 o -3 9 1 3207.00 2685.63 88.43 o -2 9 1 499.70 400.19 42.74 o -1 9 1 2119.20 2135.49 80.14 o 0 9 1 4440.54 4343.99 103.45 o 1 9 1 5469.63 4855.31 117.36 o 2 9 1 2.26 13.60 19.54 o 3 9 1 157.72 108.44 26.55 o 4 9 1 141.59 190.98 32.01 o 5 9 1 1.69 45.71 25.79 o 6 9 1 29.17 16.16 38.16 o 7 9 1 12.89 31.42 44.21 o 8 9 1 25.66 79.18 97.74 o -8 10 1 40.26 -70.21 51.26 o -7 10 1 16.11 -6.25 43.51 o -6 10 1 89.48 65.06 40.67 o -5 10 1 327.90 509.20 67.74 o -4 10 1 842.09 1035.92 108.88 o -3 10 1 356.52 405.90 43.84 o -2 10 1 847.53 756.79 74.52 o -1 10 1 153.29 148.24 32.00 o 0 10 1 68.19 243.52 27.58 o 1 10 1 2654.76 2099.61 67.05 o 2 10 1 270.05 401.62 38.62 o 3 10 1 200.66 186.62 33.48 o 4 10 1 8.97 16.21 27.68 o 5 10 1 433.27 409.41 46.81 o 6 10 1 53.14 94.19 39.05 o 7 10 1 4.01 58.47 55.08 o -8 11 1 155.12 207.75 66.24 o -7 11 1 124.60 22.24 46.28 o -6 11 1 0.13 53.84 44.16 o -5 11 1 199.87 153.24 39.62 o -4 11 1 13.14 2.72 31.37 o -3 11 1 2147.82 2365.97 103.66 o -2 11 1 248.83 312.67 45.30 o -1 11 1 4695.29 5469.79 220.56 o 0 11 1 1752.59 1866.42 68.18 o 1 11 1 2.97 38.06 18.23 o 2 11 1 198.53 159.26 32.69 o 3 11 1 1189.12 1177.07 65.40 o 4 11 1 1096.30 1258.29 73.43 o 5 11 1 1031.01 1127.31 103.45 o 6 11 1 145.95 82.85 45.03 o 7 11 1 171.80 256.69 62.74 o -7 12 1 378.59 391.42 76.76 o -6 12 1 4.91 -7.60 46.56 o -5 12 1 107.96 223.07 49.54 o -4 12 1 372.81 407.73 53.08 o -3 12 1 159.21 193.40 37.18 o -2 12 1 5601.04 6022.65 175.54 o -1 12 1 34.67 35.96 21.58 o 0 12 1 2.81 47.94 18.46 o 1 12 1 3977.80 4436.63 112.57 o 2 12 1 5692.43 5388.66 138.49 o 3 12 1 206.06 257.82 39.12 o 4 12 1 120.56 182.44 40.34 o 5 12 1 1185.33 1124.25 102.77 o 6 12 1 99.99 109.11 71.14 o 7 12 1 33.25 114.89 59.64 o -7 13 1 116.57 146.30 87.80 o -6 13 1 258.57 218.40 62.43 o -5 13 1 411.96 432.83 90.93 o -4 13 1 800.15 760.35 68.96 o -3 13 1 589.81 664.90 88.18 o -2 13 1 371.45 490.37 58.55 o -1 13 1 24681.37 24957.81 479.47 o 0 13 1 9649.07 9965.47 311.88 o 1 13 1 2350.32 2497.07 78.52 o 2 13 1 1730.89 1895.27 90.08 o 3 13 1 46.15 66.39 32.64 o 4 13 1 8980.33 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