#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201300.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_2201300_Fobs loop_ _publ_author_name 'Young Jr, Victor G.' 'Tiekink, Edward R. T.' _publ_section_title ; Bis(O-methyldithiocarbonato)cadmium(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m537 _journal_page_last m539 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.993 _cell_angle_gamma 90.000 _cell_length_a 19.0062 _cell_length_b 3.9728 _cell_length_c 12.5126 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file bt6189Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' uminn5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.18 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 40112.86 37392.96 781.51 o 4 0 0 2097.94 2176.07 18.68 o 6 0 0 2192.22 2193.37 32.87 o 8 0 0 4040.30 4027.74 43.88 o 10 0 0 35379.70 36514.23 165.60 o 12 0 0 9607.88 9871.20 446.64 o 14 0 0 5304.34 5444.58 69.17 o 16 0 0 14751.76 16945.42 317.59 o 18 0 0 11246.06 10655.89 223.19 o 20 0 0 4814.39 4712.46 64.27 o 22 0 0 119.11 115.69 14.15 o 1 1 0 4194.54 4063.79 35.56 o 3 1 0 13971.31 13568.28 188.80 o 5 1 0 2946.38 3157.53 43.69 o 7 1 0 557.08 634.81 10.10 o 9 1 0 1228.44 1309.36 14.59 o 11 1 0 750.63 667.90 12.01 o 13 1 0 1496.76 1401.25 20.18 o 15 1 0 204.49 202.29 8.78 o 17 1 0 129.54 127.68 8.44 o 19 1 0 1110.47 1213.30 22.10 o 21 1 0 651.83 673.29 17.44 o 23 1 0 35.04 40.25 14.02 o 0 2 0 45788.98 33444.13 1047.80 o 2 2 0 6749.82 6621.35 52.34 o 4 2 0 5527.30 5293.49 55.69 o 6 2 0 13705.98 15169.24 103.33 o 8 2 0 15523.43 16161.24 87.67 o 10 2 0 31218.63 30261.61 199.56 o 12 2 0 5596.15 5448.20 41.38 o 14 2 0 176.93 177.56 8.29 o 16 2 0 1550.79 1496.75 20.39 o 18 2 0 3855.57 3970.63 43.41 o 20 2 0 6439.47 6506.20 62.68 o 1 3 0 675.98 650.21 11.34 o 3 3 0 2611.03 2446.44 21.33 o 5 3 0 41.77 40.81 5.17 o 7 3 0 3126.82 2839.35 26.65 o 9 3 0 201.07 191.43 8.80 o 11 3 0 592.90 580.09 14.18 o 13 3 0 23.18 25.79 6.18 o 15 3 0 209.91 204.69 9.23 o 17 3 0 698.69 709.33 20.40 o 19 3 0 7.42 1.32 8.89 o 0 4 0 4753.29 4812.67 69.43 o 2 4 0 1747.58 1676.49 26.51 o 4 4 0 4309.69 4438.43 55.28 o 6 4 0 6097.23 6233.36 55.96 o 8 4 0 4413.45 4457.73 56.57 o 10 4 0 8414.93 7709.58 67.99 o 12 4 0 2460.07 2367.63 40.18 o 14 4 0 357.44 399.94 14.66 o 1 5 0 2.25 7.57 7.43 o 3 5 0 9.98 10.35 7.51 o 5 5 0 572.78 561.72 15.73 o -23 1 1 1674.46 1760.22 32.29 o -21 1 1 117.08 106.03 10.44 o -19 1 1 599.24 576.47 15.48 o -17 1 1 6593.13 6375.17 63.02 o -15 1 1 17102.49 17900.04 123.86 o -13 1 1 23582.64 25526.54 136.03 o -11 1 1 5196.42 5692.58 61.45 o -9 1 1 3877.54 3989.46 36.22 o -7 1 1 31576.33 32633.37 266.01 o -5 1 1 18488.20 18011.91 114.82 o -3 1 1 28989.10 24099.26 202.06 o -1 1 1 7200.18 5650.50 68.64 o 1 1 1 5005.67 4372.36 76.16 o 3 1 1 133355.20 110804.04 610.48 o 5 1 1 38846.61 37417.87 202.21 o 7 1 1 7126.79 7288.31 105.38 o 9 1 1 919.62 966.60 15.46 o 11 1 1 966.68 987.18 14.34 o 13 1 1 25266.62 27855.57 94.14 o 15 1 1 12509.53 13188.19 111.99 o 17 1 1 2670.81 2689.79 32.86 o 19 1 1 2435.02 2442.51 35.77 o 21 1 1 2364.19 2323.27 34.16 o -22 2 1 663.80 648.69 20.69 o -20 2 1 18.31 23.38 7.73 o -18 2 1 1424.50 1428.60 24.79 o -16 2 1 1706.43 1792.94 28.72 o -14 2 1 7.68 5.92 6.02 o -12 2 1 1209.74 1191.23 20.13 o -10 2 1 4461.42 4431.40 39.86 o -8 2 1 421.07 402.68 9.87 o -6 2 1 147.61 152.06 6.18 o -4 2 1 40.94 45.73 4.60 o -2 2 1 334.17 279.67 7.05 o 0 2 1 5121.99 4530.28 83.94 o 2 2 1 3139.06 3139.67 34.27 o 4 2 1 563.05 572.43 10.64 o 6 2 1 10352.16 10472.24 77.27 o 8 2 1 3486.62 3496.88 40.23 o 10 2 1 1946.98 1923.88 23.17 o 12 2 1 4559.51 4622.41 48.08 o 14 2 1 796.55 784.35 15.00 o 16 2 1 9.09 9.40 6.22 o 18 2 1 21.83 27.42 7.73 o 20 2 1 0.41 -2.26 7.63 o -19 3 1 3043.64 3204.69 42.23 o -17 3 1 5197.16 5367.95 72.51 o -15 3 1 3381.27 3224.60 48.55 o -13 3 1 931.55 924.78 16.61 o -11 3 1 36.87 37.66 5.87 o -9 3 1 3577.87 3665.66 40.71 o -7 3 1 27654.31 26811.47 132.61 o -5 3 1 21404.69 21967.39 133.00 o -3 3 1 15439.67 13880.09 86.38 o -1 3 1 2950.89 2784.54 31.41 o 1 3 1 258.27 256.31 8.05 o 3 3 1 8697.38 8929.69 65.45 o 5 3 1 4358.41 4248.54 33.01 o 7 3 1 8513.01 8438.53 64.79 o 9 3 1 10961.22 10766.27 134.28 o 11 3 1 6296.07 6548.47 68.53 o 13 3 1 11093.60 10733.40 188.10 o 15 3 1 2423.80 2478.84 31.16 o 17 3 1 67.56 61.36 7.86 o -14 4 1 1408.37 1322.58 23.47 o -12 4 1 168.43 194.92 9.01 o -10 4 1 392.22 383.59 11.87 o -8 4 1 3174.79 3119.91 36.95 o -6 4 1 374.63 394.38 11.32 o -4 4 1 3101.09 3425.53 38.19 o -2 4 1 3236.04 3119.20 46.29 o 0 4 1 60.89 55.80 6.35 o 2 4 1 1035.87 1001.71 19.13 o 4 4 1 769.36 773.96 14.59 o 6 4 1 3.87 9.30 6.07 o 8 4 1 20.53 22.26 6.69 o 10 4 1 1114.38 1181.39 24.30 o 12 4 1 160.38 165.84 9.69 o 14 4 1 648.02 659.43 17.33 o -5 5 1 937.75 947.28 16.90 o -3 5 1 1577.32 1787.44 26.50 o -1 5 1 2590.37 2930.76 32.57 o 1 5 1 2760.13 2935.66 31.27 o 3 5 1 4630.57 4827.33 65.24 o 5 5 1 1734.35 1744.06 29.98 o -24 0 2 2856.53 2952.36 46.19 o -22 0 2 8337.85 8284.89 84.74 o -20 0 2 2609.24 2683.01 57.10 o -18 0 2 74.69 82.69 10.51 o -16 0 2 479.73 492.85 17.70 o -14 0 2 8919.43 8871.62 88.49 o -12 0 2 36891.98 37737.04 163.72 o -10 0 2 66245.53 67824.89 868.74 o -8 0 2 22808.69 25853.31 124.00 o -6 0 2 371.47 302.47 11.45 o -4 0 2 9118.19 9795.15 62.28 o -2 0 2 8854.75 9099.27 81.20 o 0 0 2 68042.84 65784.89 1220.44 o 2 0 2 39598.37 34504.73 406.69 o 4 0 2 4551.05 5925.63 52.45 o 6 0 2 75735.00 74291.37 657.91 o 8 0 2 35063.21 37760.14 209.40 o 10 0 2 10028.59 10529.73 94.91 o 12 0 2 3.98 5.00 8.04 o 14 0 2 1130.23 1228.31 26.81 o 16 0 2 13587.71 15064.89 240.00 o 18 0 2 17012.00 18628.90 147.72 o 20 0 2 6251.57 6235.73 69.62 o 22 0 2 1381.94 1370.67 30.30 o -23 1 2 534.66 530.67 16.22 o -21 1 2 1159.23 1145.22 20.49 o -19 1 2 313.92 293.29 12.67 o -17 1 2 118.48 106.40 9.55 o -15 1 2 2182.99 2251.49 35.07 o -13 1 2 1878.55 1771.26 25.25 o -11 1 2 1.57 4.76 5.79 o -9 1 2 1337.78 1201.52 18.25 o -7 1 2 8640.68 9464.53 49.40 o -5 1 2 2689.86 2646.26 24.96 o -3 1 2 944.46 941.80 16.72 o -1 1 2 4552.92 4517.41 141.51 o 1 1 2 3269.19 3516.21 53.27 o 3 1 2 480.18 500.44 14.82 o 5 1 2 206.82 213.95 8.08 o 7 1 2 539.15 499.52 10.79 o 9 1 2 3603.36 3497.10 31.42 o 11 1 2 2096.87 2016.84 29.95 o 13 1 2 370.51 393.29 12.42 o 15 1 2 3457.81 3580.31 37.75 o 17 1 2 1564.51 1624.15 28.75 o 19 1 2 1.39 0.97 8.95 o 21 1 2 392.43 404.53 14.19 o -22 2 2 5838.17 5551.84 43.91 o -20 2 2 7265.83 7160.12 84.16 o -18 2 2 4202.95 4261.05 45.89 o -16 2 2 2488.06 2478.06 33.74 o -14 2 2 4075.76 4298.94 48.12 o -12 2 2 9767.53 11003.34 73.40 o -10 2 2 14480.80 16995.16 102.11 o -8 2 2 3661.09 3769.98 39.61 o -6 2 2 4182.06 4294.23 79.67 o -4 2 2 30037.79 24873.69 122.00 o -2 2 2 30246.13 26280.17 193.09 o 0 2 2 35469.32 29020.24 170.95 o 2 2 2 5584.66 5735.33 63.35 o 4 2 2 7.21 10.79 5.05 o 6 2 2 16324.11 17933.81 142.89 o 8 2 2 14053.81 14656.81 105.34 o 10 2 2 13405.66 13532.97 145.48 o 12 2 2 6091.64 5730.11 56.90 o 14 2 2 1023.75 949.60 16.83 o 16 2 2 8181.93 8343.86 67.80 o 18 2 2 4440.81 4406.94 75.20 o 20 2 2 833.11 780.16 20.20 o -19 3 2 556.89 561.11 16.78 o -17 3 2 465.74 508.60 15.57 o -15 3 2 248.06 268.18 11.38 o -13 3 2 333.78 305.78 10.65 o -11 3 2 93.15 85.80 6.26 o -9 3 2 533.81 551.23 12.03 o -7 3 2 1148.27 1105.86 15.64 o -5 3 2 179.83 175.67 7.02 o -3 3 2 1538.51 1434.41 32.29 o -1 3 2 38.27 34.86 4.58 o 1 3 2 973.96 899.24 18.70 o 3 3 2 109.24 108.21 5.95 o 5 3 2 1081.04 1095.09 15.59 o 7 3 2 1298.41 1256.33 22.40 o 9 3 2 354.07 350.54 10.72 o 11 3 2 1169.54 1136.91 21.01 o 13 3 2 257.21 248.83 10.20 o 15 3 2 1723.82 1762.27 34.43 o 17 3 2 309.83 291.92 12.54 o -14 4 2 1885.79 1926.67 31.87 o -12 4 2 3242.28 2949.62 33.63 o -10 4 2 2887.27 3015.69 40.08 o -8 4 2 971.63 935.97 14.56 o -6 4 2 2046.34 2007.06 22.35 o -4 4 2 11460.74 12471.56 141.14 o -2 4 2 9927.39 10373.38 63.53 o 0 4 2 6605.51 6386.53 71.10 o 2 4 2 1545.28 1626.41 19.48 o 4 4 2 331.03 301.52 11.01 o 6 4 2 4402.91 4304.44 43.12 o 8 4 2 2836.33 2447.29 27.78 o 10 4 2 4522.79 4200.07 43.80 o 12 4 2 4894.79 4869.66 48.16 o -5 5 2 1984.27 2185.39 27.14 o -3 5 2 574.31 656.65 15.78 o -1 5 2 1544.99 1652.87 25.14 o 1 5 2 2466.26 2802.73 46.88 o 3 5 2 236.24 259.17 12.12 o -23 1 3 2034.69 1993.78 34.16 o -21 1 3 664.13 683.27 15.94 o -19 1 3 7799.57 7808.22 76.74 o -17 1 3 8072.18 8453.64 72.74 o -15 1 3 4182.42 4116.00 54.93 o -13 1 3 3167.74 3211.65 34.79 o -11 1 3 6822.17 6957.71 53.14 o -9 1 3 31414.45 30260.09 245.78 o -7 1 3 58335.25 51933.01 176.19 o -5 1 3 25104.12 25098.92 187.24 o -3 1 3 2204.61 2040.99 34.40 o -1 1 3 7202.39 8342.09 74.89 o 1 1 3 9159.20 8579.92 93.23 o 3 1 3 54126.80 48807.89 492.16 o 5 1 3 31187.48 31759.24 905.40 o 7 1 3 3084.55 3376.76 37.97 o 9 1 3 13716.81 15011.95 119.69 o 11 1 3 9946.82 10339.99 81.41 o 13 1 3 10738.33 11205.88 119.34 o 15 1 3 2523.79 2551.24 28.85 o 17 1 3 314.73 343.00 13.20 o 19 1 3 3586.43 3787.08 35.97 o 21 1 3 7146.31 7688.21 62.67 o -22 2 3 209.88 199.95 12.23 o -20 2 3 332.78 327.03 15.39 o -18 2 3 702.94 689.12 18.85 o -16 2 3 383.81 369.86 14.27 o -14 2 3 15.86 16.34 7.20 o -12 2 3 2948.22 3034.01 29.55 o -10 2 3 2092.19 1873.52 50.26 o -8 2 3 105.30 99.57 6.12 o -6 2 3 2665.29 2609.96 43.87 o -4 2 3 7212.47 6553.83 114.61 o -2 2 3 1274.92 1277.48 58.60 o 0 2 3 2214.00 1656.57 32.07 o 2 2 3 5026.06 4824.10 60.57 o 4 2 3 2229.86 2072.64 22.41 o 6 2 3 159.46 153.21 7.59 o 8 2 3 329.27 328.45 10.79 o 10 2 3 15.52 15.08 6.39 o 12 2 3 386.35 366.81 12.34 o 14 2 3 806.84 877.00 21.12 o 16 2 3 80.82 78.82 8.97 o 18 2 3 2350.19 2494.11 34.01 o -19 3 3 4616.44 4832.91 71.51 o -17 3 3 11261.19 10528.98 115.73 o -15 3 3 11784.38 11391.46 87.38 o -13 3 3 3942.51 3564.72 64.57 o -11 3 3 435.27 415.60 11.11 o -9 3 3 2115.08 2019.20 27.55 o -7 3 3 7881.28 7567.93 56.42 o -5 3 3 6088.61 5974.78 86.76 o -3 3 3 5683.85 5452.69 199.35 o -1 3 3 17564.65 20656.05 512.58 o 1 3 3 18741.05 16880.48 311.51 o 3 3 3 16393.08 16881.03 252.06 o 5 3 3 1830.66 1777.98 23.17 o 7 3 3 450.57 428.66 11.82 o 9 3 3 2698.56 2669.16 25.48 o 11 3 3 5885.13 5813.75 67.68 o 13 3 3 10364.25 10521.80 89.59 o 15 3 3 7146.77 7070.89 74.50 o 17 3 3 854.13 858.16 19.85 o -14 4 3 3137.26 3057.54 32.89 o -12 4 3 591.63 631.14 15.43 o -10 4 3 45.68 50.82 7.28 o -8 4 3 110.66 118.23 7.30 o -6 4 3 75.50 78.22 6.05 o -4 4 3 63.78 65.78 6.76 o -2 4 3 552.19 532.98 18.99 o 0 4 3 934.12 806.45 26.40 o 2 4 3 370.20 323.03 10.40 o 4 4 3 2149.20 2343.73 22.81 o 6 4 3 1153.99 1170.07 15.67 o 8 4 3 715.77 665.45 13.98 o 10 4 3 4008.21 3996.89 56.85 o 12 4 3 890.38 970.30 22.06 o -5 5 3 2292.21 2333.48 118.49 o -3 5 3 713.88 832.94 25.91 o -1 5 3 1538.05 1659.32 43.14 o 1 5 3 1846.91 2102.47 44.95 o -24 0 4 4952.70 5254.37 69.51 o -22 0 4 18501.63 20188.31 153.64 o -20 0 4 9843.21 9964.05 86.48 o -18 0 4 203.13 243.21 14.92 o -16 0 4 3847.09 3837.29 52.20 o -14 0 4 6797.24 7187.14 69.47 o -12 0 4 9773.76 10392.42 97.09 o -10 0 4 10992.60 12072.26 206.77 o -8 0 4 10519.88 10551.79 92.47 o -6 0 4 58679.61 55624.02 483.85 o -4 0 4 78626.54 74315.70 1480.55 o -2 0 4 34657.16 39497.48 519.50 o 0 0 4 1157.45 1081.37 24.58 o 2 0 4 646.72 592.00 13.75 o 4 0 4 1680.66 1549.84 24.92 o 6 0 4 41783.44 42924.05 153.04 o 8 0 4 44985.69 45355.40 222.86 o 10 0 4 9803.14 9764.49 75.14 o 12 0 4 5827.81 6421.69 59.41 o 14 0 4 959.71 941.46 25.21 o 16 0 4 3711.51 3668.62 51.06 o 18 0 4 3192.97 3253.11 61.36 o 20 0 4 42.98 38.93 12.31 o -23 1 4 302.78 273.86 12.08 o -21 1 4 439.35 436.77 13.57 o -19 1 4 1494.27 1441.42 22.45 o -17 1 4 852.48 837.40 14.91 o -15 1 4 169.13 186.75 8.12 o -13 1 4 52.06 46.32 5.71 o -11 1 4 500.28 488.46 10.55 o -9 1 4 3284.97 3644.31 27.63 o -7 1 4 1435.33 1383.41 16.87 o -5 1 4 917.07 963.48 12.31 o -3 1 4 4455.43 5182.24 47.20 o -1 1 4 5837.56 6404.05 51.36 o 1 1 4 266.52 294.65 6.99 o 3 1 4 2023.29 2189.59 25.38 o 5 1 4 3989.19 4259.63 38.29 o 7 1 4 3185.16 3293.24 35.05 o 9 1 4 64.35 64.73 6.19 o 11 1 4 1457.30 1436.22 17.34 o 13 1 4 820.56 851.41 15.41 o 15 1 4 81.53 85.87 7.82 o 17 1 4 9.19 3.76 6.88 o 19 1 4 168.48 158.28 10.76 o -22 2 4 4536.80 4541.50 61.66 o -20 2 4 2252.90 2410.30 40.06 o -18 2 4 177.63 190.01 11.19 o -16 2 4 6684.72 6318.49 61.13 o -14 2 4 15418.24 16102.70 152.66 o -12 2 4 18981.35 19492.28 119.93 o -10 2 4 9285.36 10016.78 89.80 o -8 2 4 641.65 615.30 12.75 o -6 2 4 4728.49 4297.71 43.66 o -4 2 4 22788.88 21255.03 162.44 o -2 2 4 21661.15 19122.80 119.68 o 0 2 4 11707.32 10432.26 282.17 o 2 2 4 10333.52 10176.32 84.11 o 4 2 4 8082.56 7716.82 60.12 o 6 2 4 20689.16 22030.60 134.89 o 8 2 4 9282.64 10046.80 98.88 o 10 2 4 167.44 180.50 9.09 o 12 2 4 1748.05 1611.30 27.93 o 14 2 4 3269.43 3251.63 42.92 o 16 2 4 9200.01 9668.42 89.55 o 18 2 4 6516.87 6747.57 60.92 o -19 3 4 515.61 451.62 14.96 o -17 3 4 20.10 21.15 7.34 o -15 3 4 334.71 319.41 11.17 o -13 3 4 29.12 22.68 6.34 o -11 3 4 1622.30 1546.86 18.44 o -9 3 4 19.89 20.39 5.47 o -7 3 4 443.86 404.93 11.75 o -5 3 4 274.40 249.85 13.87 o -3 3 4 14.44 6.26 8.55 o -1 3 4 1403.20 1197.57 30.43 o 1 3 4 84.29 101.58 10.31 o 3 3 4 936.36 860.82 16.02 o 5 3 4 725.24 802.76 12.54 o 7 3 4 115.27 121.63 7.10 o 9 3 4 610.31 630.18 13.38 o 11 3 4 193.03 190.75 9.04 o 13 3 4 639.50 642.68 16.39 o 15 3 4 713.47 743.45 18.89 o -14 4 4 4674.55 4450.05 43.58 o -12 4 4 7718.80 7791.21 64.89 o -10 4 4 4443.92 4353.16 59.19 o -8 4 4 378.07 395.17 14.63 o -6 4 4 733.98 707.96 21.51 o -4 4 4 4865.41 5090.50 70.11 o -2 4 4 7498.32 7447.43 90.39 o 0 4 4 4572.93 4204.75 59.66 o 2 4 4 4195.85 3716.83 60.31 o 4 4 4 4085.98 4409.44 139.03 o 6 4 4 5439.65 5614.30 51.31 o 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