#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219738.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_2219738_Fobs loop_ _publ_author_name 'Zhang, Lai-Jun' 'Shen, Xing-Can' 'Liang, Hong' _publ_section_title ; Bis(2-amino-4-methyl-1,3-thiazole-\kN^3^)dichloridocadmium(II) ; _journal_coeditor_code XU2449 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1248 _journal_volume 64 _journal_year 2008 _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 95.190 _cell_angle_gamma 90.000 _cell_length_a 8.7100 _cell_length_b 13.1900 _cell_length_c 12.7400 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file xu2449Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.60 _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 16181.75 16577.77 241.30 o 4 0 0 4806.58 4843.41 97.54 o 6 0 0 34.41 49.78 16.30 o 8 0 0 1339.23 1338.20 61.39 o 10 0 0 1593.67 1552.33 76.65 o 1 1 0 273.84 285.16 11.04 o 2 1 0 5.73 4.84 6.22 o 3 1 0 1825.26 1746.60 29.36 o 4 1 0 8262.52 8596.55 87.57 o 5 1 0 3622.85 3670.12 56.35 o 6 1 0 3632.33 3593.91 60.73 o 7 1 0 3839.58 3757.47 81.30 o 8 1 0 232.97 190.29 21.23 o 9 1 0 0.39 -5.25 11.02 o 10 1 0 32.38 21.81 15.58 o 0 2 0 3014.02 3162.40 43.72 o 1 2 0 19784.41 20621.78 211.16 o 2 2 0 3.28 -2.46 3.37 o 3 2 0 13206.53 13431.52 99.67 o 4 2 0 95.14 101.67 9.28 o 5 2 0 10.14 22.94 8.34 o 6 2 0 106.30 107.61 14.17 o 7 2 0 180.41 152.01 17.17 o 8 2 0 1174.30 1194.44 41.34 o 9 2 0 1109.78 1122.69 50.68 o 10 2 0 2.43 5.49 16.33 o 1 3 0 65.73 52.98 5.37 o 2 3 0 249.61 259.81 11.29 o 3 3 0 404.13 379.64 12.40 o 4 3 0 12637.85 12468.14 99.45 o 5 3 0 21.70 19.55 8.19 o 6 3 0 3450.49 3461.45 59.97 o 7 3 0 952.51 1037.23 35.83 o 8 3 0 874.86 886.56 37.31 o 9 3 0 6.29 -5.19 14.00 o 10 3 0 136.52 171.69 32.12 o 0 4 0 14573.53 14046.86 273.41 o 1 4 0 4608.82 4505.18 43.55 o 2 4 0 24615.14 24406.05 203.33 o 3 4 0 5777.59 5588.98 56.07 o 4 4 0 926.51 946.21 22.47 o 5 4 0 185.40 185.48 16.03 o 6 4 0 3.70 -3.45 8.07 o 7 4 0 180.15 199.87 24.90 o 8 4 0 1055.93 1101.75 62.61 o 9 4 0 212.54 249.13 30.89 o 10 4 0 1310.54 1316.19 62.97 o 1 5 0 157.98 140.94 9.27 o 2 5 0 313.80 337.49 13.34 o 3 5 0 5662.64 5683.47 58.84 o 4 5 0 1322.48 1309.37 35.20 o 5 5 0 6497.37 6600.19 70.54 o 6 5 0 508.12 515.56 33.03 o 7 5 0 3806.48 3800.98 85.82 o 8 5 0 73.53 73.42 18.94 o 9 5 0 150.72 135.25 24.51 o 0 6 0 6278.17 6316.85 80.63 o 1 6 0 13282.38 13104.70 119.75 o 2 6 0 2717.00 2808.56 39.48 o 3 6 0 38.74 31.23 7.42 o 4 6 0 464.19 467.47 18.59 o 5 6 0 38.12 45.39 11.65 o 6 6 0 176.11 185.53 23.28 o 7 6 0 64.91 62.89 16.56 o 8 6 0 241.75 237.76 43.59 o 9 6 0 540.36 510.64 43.08 o 1 7 0 6239.91 6160.75 54.66 o 2 7 0 1575.87 1657.19 45.85 o 3 7 0 1890.11 1766.26 38.38 o 4 7 0 1373.29 1513.65 34.83 o 5 7 0 1661.60 1626.45 42.48 o 6 7 0 3726.71 3660.16 92.01 o 7 7 0 2286.55 2455.22 71.87 o 8 7 0 314.20 319.58 42.81 o 9 7 0 309.89 358.84 38.27 o 0 8 0 2200.19 2096.14 59.62 o 1 8 0 12578.68 12541.38 98.84 o 2 8 0 399.06 353.33 27.33 o 3 8 0 2968.48 3043.19 48.25 o 4 8 0 16.97 16.73 9.11 o 5 8 0 221.21 265.33 22.45 o 6 8 0 26.55 5.24 14.42 o 7 8 0 250.74 326.71 46.45 o 8 8 0 46.04 54.26 33.02 o 1 9 0 1.69 0.13 7.59 o 2 9 0 1482.67 1474.46 33.89 o 3 9 0 1574.00 1596.03 36.65 o 4 9 0 1310.32 1291.76 34.20 o 5 9 0 4378.88 4349.98 76.89 o 6 9 0 1880.33 1956.75 64.64 o 7 9 0 371.27 369.96 43.53 o 8 9 0 595.83 627.37 47.53 o 0 10 0 243.82 200.48 26.10 o 1 10 0 436.52 431.98 22.24 o 2 10 0 1913.18 1861.50 36.69 o 3 10 0 33.28 26.68 10.53 o 4 10 0 140.88 169.65 19.90 o 5 10 0 11.48 30.93 15.77 o 6 10 0 115.76 145.00 30.06 o 7 10 0 36.29 45.38 20.94 o 1 11 0 41.61 54.61 16.87 o 2 11 0 20.39 44.13 12.08 o 3 11 0 1341.80 1413.74 38.24 o 4 11 0 10.74 10.10 18.45 o 5 11 0 1784.34 1727.64 52.23 o 6 11 0 115.72 117.83 24.54 o 7 11 0 561.07 630.36 70.76 o 0 12 0 209.13 189.36 29.25 o 1 12 0 1488.89 1542.29 45.90 o 2 12 0 926.47 891.88 33.61 o 3 12 0 89.55 106.96 16.23 o 4 12 0 17.55 36.18 15.45 o 5 12 0 0.78 -11.78 13.24 o 6 12 0 23.65 38.40 21.69 o 1 13 0 0.73 12.85 12.28 o 2 13 0 1325.88 1359.34 44.52 o 3 13 0 34.14 29.72 15.42 o 4 13 0 838.22 786.62 36.01 o 5 13 0 71.45 102.34 30.14 o 0 14 0 184.83 195.02 34.80 o 1 14 0 127.92 78.15 18.14 o 2 14 0 67.69 62.40 32.68 o 3 14 0 162.46 108.39 19.86 o 4 14 0 24.18 55.71 20.79 o 1 15 0 120.12 101.94 25.60 o 2 15 0 39.87 31.82 20.59 o 3 15 0 369.37 442.91 78.26 o -9 0 1 1116.30 1218.57 85.84 o -7 0 1 1056.63 1010.91 49.38 o -5 0 1 6705.86 7264.16 117.96 o -3 0 1 26757.50 27341.13 488.00 o -1 0 1 56563.64 56472.94 795.93 o 1 0 1 32615.77 32751.57 450.79 o 3 0 1 37286.13 38454.47 390.76 o 5 0 1 832.30 832.47 37.84 o 7 0 1 4.73 -8.25 22.51 o 9 0 1 358.65 345.50 41.96 o -10 1 1 631.64 673.89 39.55 o -9 1 1 376.62 341.61 28.26 o -8 1 1 3153.73 3147.45 65.41 o -7 1 1 3294.93 3211.79 61.17 o -6 1 1 2073.39 2082.46 44.57 o -5 1 1 1067.28 1104.10 29.25 o -4 1 1 4547.04 4352.48 65.25 o -3 1 1 1046.22 1030.59 21.76 o -2 1 1 7.01 28.56 4.63 o -1 1 1 7584.20 7740.88 85.46 o 0 1 1 4620.84 4725.98 60.93 o 1 1 1 2346.35 2500.65 58.82 o 2 1 1 11405.39 11141.08 105.68 o 3 1 1 9273.10 8874.17 95.61 o 4 1 1 17798.13 17062.61 146.23 o 5 1 1 3345.78 3352.48 54.73 o 6 1 1 3799.10 3860.62 64.33 o 7 1 1 570.89 609.08 30.52 o 8 1 1 173.14 205.04 22.28 o 9 1 1 4.49 3.15 11.44 o 10 1 1 36.09 19.59 15.45 o -10 2 1 691.83 667.30 47.02 o -9 2 1 30.72 32.10 14.08 o -8 2 1 1757.61 1741.47 48.54 o -7 2 1 9.97 14.49 9.21 o -6 2 1 118.57 114.51 13.94 o -5 2 1 8.90 3.38 10.31 o -4 2 1 12837.30 13253.02 118.53 o -3 2 1 6204.08 6333.56 83.52 o -2 2 1 17044.35 17029.35 150.47 o -1 2 1 1584.64 1628.06 27.41 o 0 2 1 12191.78 12823.36 134.70 o 1 2 1 106.08 122.93 7.06 o 2 2 1 13579.40 14191.20 123.81 o 3 2 1 1519.16 1472.49 23.58 o 4 2 1 2455.02 2485.03 34.20 o 5 2 1 2629.22 2735.61 38.70 o 6 2 1 110.57 128.54 24.63 o 7 2 1 270.82 311.23 28.94 o 8 2 1 3468.86 3393.36 70.25 o 9 2 1 157.20 127.65 20.27 o 10 2 1 632.43 574.43 46.33 o -10 3 1 187.48 164.57 33.55 o -9 3 1 632.89 629.89 49.18 o -8 3 1 296.93 265.04 23.58 o -7 3 1 4307.87 4196.50 71.09 o -6 3 1 26.87 25.03 9.64 o -5 3 1 4843.58 4751.48 64.77 o -4 3 1 78.88 47.04 15.16 o -3 3 1 773.43 759.04 16.00 o -2 3 1 2407.58 2491.45 33.23 o -1 3 1 2088.82 2156.72 28.15 o 0 3 1 6217.93 6634.45 68.53 o 1 3 1 49311.42 50539.10 340.10 o 2 3 1 34220.50 34983.15 267.45 o 3 3 1 17185.16 16631.62 119.83 o 4 3 1 480.14 430.77 15.67 o 5 3 1 4090.32 3872.69 49.37 o 6 3 1 13.80 11.38 9.86 o 7 3 1 2496.77 2593.01 57.05 o 8 3 1 43.06 42.16 15.42 o 9 3 1 167.06 154.98 25.64 o 10 3 1 86.81 37.98 21.95 o -10 4 1 90.16 38.39 20.05 o -9 4 1 1236.19 1220.07 53.83 o -8 4 1 1122.66 1102.35 69.11 o -7 4 1 3128.55 2998.62 59.40 o -6 4 1 350.00 338.80 21.01 o -5 4 1 444.64 429.29 26.42 o -4 4 1 881.29 807.82 18.77 o -3 4 1 2987.91 2894.52 31.59 o -2 4 1 2313.43 2519.29 43.88 o -1 4 1 12919.50 13114.91 96.46 o 0 4 1 8056.21 7898.94 64.01 o 1 4 1 749.90 722.19 16.82 o 2 4 1 1498.71 1378.47 27.71 o 3 4 1 6236.62 6394.64 71.78 o 4 4 1 22.36 26.69 6.94 o 5 4 1 3229.50 3195.47 45.48 o 6 4 1 355.92 353.51 22.56 o 7 4 1 911.03 839.49 43.45 o 8 4 1 1733.59 1884.97 153.13 o 9 4 1 740.06 781.22 49.06 o -9 5 1 43.33 22.61 14.98 o -8 5 1 1733.33 1749.91 60.62 o -7 5 1 223.58 218.07 25.69 o -6 5 1 3308.01 3409.44 74.69 o -5 5 1 367.00 380.95 19.57 o -4 5 1 3501.50 3443.08 42.49 o -3 5 1 31.34 35.48 7.16 o -2 5 1 1650.25 1618.49 30.37 o -1 5 1 448.26 498.91 16.30 o 0 5 1 264.17 249.83 11.72 o 1 5 1 1966.36 1970.29 33.46 o 2 5 1 10021.77 9994.64 96.09 o 3 5 1 30.27 36.42 8.37 o 4 5 1 14340.57 14001.81 133.13 o 5 5 1 0.73 -6.01 7.71 o 6 5 1 2231.86 2283.54 78.14 o 7 5 1 336.11 359.24 32.33 o 8 5 1 615.43 606.30 42.27 o 9 5 1 43.56 19.52 17.20 o -9 6 1 233.50 198.22 30.53 o -8 6 1 41.21 28.67 15.63 o -7 6 1 124.43 122.09 20.43 o -6 6 1 1359.82 1419.96 53.14 o -5 6 1 2982.95 3020.19 83.36 o -4 6 1 111.59 122.87 20.40 o -3 6 1 8863.68 8565.88 80.39 o -2 6 1 6890.18 6857.27 75.34 o -1 6 1 12726.30 12791.31 92.33 o 0 6 1 425.40 425.93 17.40 o 1 6 1 5913.06 5755.53 67.18 o 2 6 1 2053.06 2089.42 34.63 o 3 6 1 610.21 644.08 23.77 o 4 6 1 808.71 828.31 28.35 o 5 6 1 744.49 749.69 29.42 o 6 6 1 398.81 411.25 32.46 o 7 6 1 2001.79 1990.57 121.85 o 8 6 1 22.22 22.07 14.71 o 9 6 1 866.72 911.05 54.23 o -9 7 1 1006.54 1046.69 56.92 o -8 7 1 152.45 180.86 26.41 o -7 7 1 1850.96 1866.95 61.77 o -6 7 1 403.37 458.05 33.00 o -5 7 1 1206.86 1166.91 43.78 o -4 7 1 6427.35 6664.15 74.25 o -3 7 1 3334.38 3232.96 46.79 o -2 7 1 1622.50 1670.52 31.69 o -1 7 1 1003.85 947.20 23.17 o 0 7 1 1817.58 1802.28 27.31 o 1 7 1 1084.06 977.84 28.68 o 2 7 1 984.60 988.29 25.38 o 3 7 1 11747.51 11156.04 190.26 o 4 7 1 1062.23 1084.63 61.25 o 5 7 1 4658.38 4529.07 73.54 o 6 7 1 726.28 754.34 41.98 o 7 7 1 466.51 535.98 40.13 o 8 7 1 123.32 78.99 28.21 o 9 7 1 68.90 46.65 21.20 o -8 8 1 124.53 119.26 24.24 o -7 8 1 187.66 173.75 37.00 o -6 8 1 0.30 8.64 13.60 o -5 8 1 37.49 21.21 13.72 o -4 8 1 1922.79 1971.41 39.84 o -3 8 1 3.34 3.49 7.33 o -2 8 1 7009.88 6971.46 113.85 o -1 8 1 334.59 357.33 15.57 o 0 8 1 8741.03 8641.06 80.69 o 1 8 1 318.66 312.67 20.10 o 2 8 1 3415.68 3323.32 56.12 o 3 8 1 168.32 208.26 18.22 o 4 8 1 969.44 938.72 33.12 o 5 8 1 135.09 142.50 18.21 o 6 8 1 215.90 223.65 22.40 o 7 8 1 1.38 26.01 18.16 o 8 8 1 274.62 343.02 36.96 o -8 9 1 528.90 374.24 46.41 o -7 9 1 556.96 636.59 43.32 o -6 9 1 1571.44 1636.59 57.82 o -5 9 1 2663.39 2656.17 131.76 o -4 9 1 700.33 712.58 30.26 o -3 9 1 1599.53 1662.37 37.17 o -2 9 1 2352.29 2288.50 46.79 o -1 9 1 101.98 119.56 11.56 o 0 9 1 301.53 267.33 19.56 o 1 9 1 28.34 32.79 10.72 o 2 9 1 2940.90 2854.80 54.58 o 3 9 1 736.16 731.36 30.23 o 4 9 1 482.12 443.69 26.62 o 5 9 1 1469.93 1671.67 79.02 o 6 9 1 833.88 797.83 37.17 o 7 9 1 633.96 558.24 43.42 o 8 9 1 195.50 152.28 52.02 o -8 10 1 73.52 35.46 24.50 o -7 10 1 4.03 5.93 19.46 o -6 10 1 317.83 323.55 38.77 o -5 10 1 2055.55 2150.55 97.73 o -4 10 1 24.01 17.42 12.56 o -3 10 1 2996.35 3027.96 52.85 o -2 10 1 0.48 -8.08 8.08 o -1 10 1 3226.62 3090.88 63.70 o 0 10 1 625.67 611.13 28.36 o 1 10 1 2766.40 2868.88 50.42 o 2 10 1 77.71 110.60 19.35 o 3 10 1 68.85 47.46 28.29 o 4 10 1 641.01 601.95 37.31 o 5 10 1 53.81 66.82 21.66 o 6 10 1 204.59 160.97 21.57 o 7 10 1 700.98 631.51 63.51 o -7 11 1 26.00 31.04 24.15 o -6 11 1 1723.88 1870.99 81.94 o -5 11 1 217.79 200.24 51.30 o -4 11 1 590.41 605.94 31.87 o -3 11 1 42.70 44.36 13.29 o -2 11 1 471.09 440.28 24.66 o -1 11 1 16.22 8.44 10.22 o 0 11 1 58.35 61.32 15.22 o 1 11 1 983.54 1032.39 32.27 o 2 11 1 693.44 712.33 32.80 o 3 11 1 418.90 425.70 33.10 o 4 11 1 987.73 951.62 46.06 o 5 11 1 402.08 393.36 34.84 o 6 11 1 1541.82 1590.88 72.77 o 7 11 1 0.31 7.72 23.71 o -6 12 1 3.35 0.27 22.02 o -5 12 1 50.11 60.45 20.70 o -4 12 1 441.21 401.48 34.16 o -3 12 1 3.36 9.61 12.39 o -2 12 1 1738.74 1775.92 50.50 o -1 12 1 513.52 528.80 30.54 o 0 12 1 839.47 903.93 36.90 o 1 12 1 998.73 933.39 43.93 o 2 12 1 268.37 247.70 32.84 o 3 12 1 2.31 -2.01 11.45 o 4 12 1 0.19 -9.69 13.55 o 5 12 1 7.77 19.06 21.26 o 6 12 1 168.69 174.53 28.83 o -5 13 1 682.54 800.74 87.64 o -4 13 1 51.56 61.98 16.59 o -3 13 1 1309.87 1395.48 55.88 o -2 13 1 51.16 38.69 15.06 o -1 13 1 43.60 38.00 33.86 o 0 13 1 160.62 138.23 22.67 o 1 13 1 2.29 22.55 14.97 o 2 13 1 12.20 11.71 13.34 o 3 13 1 764.49 787.81 38.87 o 4 13 1 88.70 82.01 21.97 o 5 13 1 898.23 950.83 88.24 o -4 14 1 443.70 409.80 47.31 o -3 14 1 115.64 154.39 22.71 o -2 14 1 682.17 779.59 46.37 o -1 14 1 205.91 199.00 28.54 o 0 14 1 301.71 299.16 33.59 o 1 14 1 127.08 140.06 32.92 o 2 14 1 333.37 343.46 30.29 o 3 14 1 41.99 13.52 14.88 o 4 14 1 8.41 21.33 16.02 o -3 15 1 32.97 79.79 23.76 o -2 15 1 104.94 39.43 27.21 o -1 15 1 13.96 11.39 17.06 o 0 15 1 118.82 107.66 29.80 o 1 15 1 6.40 -1.74 18.47 o 2 15 1 332.00 326.14 36.38 o 3 15 1 1.08 10.50 15.85 o -10 0 2 148.50 201.59 35.22 o -8 0 2 487.35 465.32 39.18 o -6 0 2 682.36 764.52 45.32 o -4 0 2 2186.22 2227.87 55.52 o -2 0 2 325.02 433.91 18.19 o 0 0 2 26969.22 27005.35 371.56 o 2 0 2 1227.76 1279.14 49.82 o 4 0 2 1049.01 940.89 38.42 o 6 0 2 371.11 421.01 57.92 o 8 0 2 903.95 913.93 56.64 o 10 0 2 553.36 488.01 78.03 o -10 1 2 460.95 475.90 34.24 o -9 1 2 728.88 664.88 50.77 o -8 1 2 2378.91 2359.04 55.75 o -7 1 2 7096.62 6977.57 130.39 o -6 1 2 1445.38 1474.48 37.11 o -5 1 2 12283.01 12134.30 98.09 o -4 1 2 4594.39 4597.95 70.01 o -3 1 2 298.41 276.51 15.34 o -2 1 2 468.69 462.65 14.09 o -1 1 2 379.90 341.45 9.26 o 0 1 2 543.45 577.79 15.01 o 1 1 2 5807.92 6133.90 78.40 o 2 1 2 3453.16 3520.84 47.50 o 3 1 2 19205.67 18763.65 147.93 o 4 1 2 4431.13 4451.43 49.13 o 5 1 2 5726.00 5586.28 75.90 o 6 1 2 2353.44 2291.48 62.55 o 7 1 2 6687.81 6307.24 93.62 o 8 1 2 7.35 9.35 11.45 o 9 1 2 4.49 9.34 15.00 o 10 1 2 3.35 -11.96 20.04 o -10 2 2 5.20 2.47 13.22 o -9 2 2 798.73 776.36 37.59 o -8 2 2 309.67 330.05 24.74 o -7 2 2 451.06 477.07 25.71 o -6 2 2 350.84 317.77 31.54 o -5 2 2 2131.51 2192.76 41.29 o -4 2 2 1397.84 1382.84 29.18 o -3 2 2 9290.85 9429.06 73.67 o -2 2 2 1253.89 1260.66 23.83 o -1 2 2 10505.04 10560.28 93.34 o 0 2 2 16683.68 17899.41 149.13 o 1 2 2 36763.75 36608.67 290.41 o 2 2 2 23.03 26.40 7.01 o 3 2 2 2522.71 2608.46 51.03 o 4 2 2 637.88 716.96 29.54 o 5 2 2 2495.68 2504.43 38.75 o 6 2 2 56.12 71.78 17.15 o 7 2 2 2631.35 2538.28 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