#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180975 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/55/2205548.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_2205548_Fobs loop_ _publ_author_name 'Wen, Yi-Hang' 'Feng, Yun-Long' _publ_section_title ; Dichlorobis(pyridinium-2-thiolato)cadmium(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m767 _journal_page_last m768 _journal_volume 61 _journal_year 2005 _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 108.465 _cell_angle_gamma 90.000 _cell_length_a 9.3637 _cell_length_b 11.4448 _cell_length_c 13.5966 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file lh6384Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.89 _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 6 0 0 20559.03 21240.50 306.63 o 8 0 0 18968.15 18862.78 501.78 o 10 0 0 2829.35 2446.93 90.26 o 1 1 0 6282.18 6773.61 39.68 o 3 1 0 34833.09 36340.55 503.59 o 5 1 0 31088.25 32428.40 450.74 o 7 1 0 11.23 24.76 8.46 o 9 1 0 7159.39 6741.19 439.62 o 11 1 0 793.84 696.40 37.59 o 2 2 0 2355.30 2230.49 26.20 o 4 2 0 5478.40 4989.60 74.04 o 6 2 0 7765.16 7839.57 105.46 o 8 2 0 10548.66 10358.22 362.02 o 10 2 0 4154.97 3816.63 93.53 o 1 3 0 29.73 41.29 7.27 o 3 3 0 4114.80 4194.55 85.60 o 5 3 0 3283.52 3393.75 42.97 o 7 3 0 3849.01 3853.90 45.30 o 9 3 0 3287.83 3158.42 86.62 o 11 3 0 5332.13 5005.60 117.26 o 0 4 0 2993.72 3133.36 48.56 o 2 4 0 5817.61 5932.41 60.37 o 4 4 0 158.46 198.21 14.89 o 6 4 0 3153.59 3305.44 74.01 o 8 4 0 1304.53 1320.82 50.36 o 10 4 0 923.06 887.50 37.66 o 1 5 0 2182.37 2140.22 26.70 o 3 5 0 7755.49 7763.59 46.73 o 5 5 0 90.36 93.56 12.83 o 7 5 0 3187.84 3459.52 88.07 o 9 5 0 1328.56 1275.14 43.88 o 11 5 0 1289.69 1150.68 45.82 o 0 6 0 847.46 817.00 22.55 o 2 6 0 12893.49 12711.65 85.03 o 4 6 0 854.69 837.19 22.86 o 6 6 0 1078.60 1068.36 35.58 o 8 6 0 63.39 69.42 31.76 o 10 6 0 988.27 941.93 44.80 o 1 7 0 589.00 641.14 20.35 o 3 7 0 2744.94 2627.67 30.69 o 5 7 0 178.60 158.33 14.21 o 7 7 0 37.72 46.62 18.34 o 9 7 0 2197.71 2134.35 109.32 o 0 8 0 4521.11 4590.65 79.66 o 2 8 0 10606.39 10333.30 106.86 o 4 8 0 15918.40 16141.42 161.92 o 6 8 0 2642.05 2686.59 67.77 o 8 8 0 434.59 455.23 31.00 o 10 8 0 1275.82 1263.02 51.18 o 1 9 0 14471.41 14309.08 115.74 o 3 9 0 4011.62 4064.02 48.54 o 5 9 0 671.77 607.71 28.22 o 7 9 0 6132.54 6329.34 119.79 o 9 9 0 131.31 123.85 17.77 o 0 10 0 1692.27 1861.83 36.01 o 2 10 0 21991.62 22189.36 272.29 o 4 10 0 7396.98 7330.89 157.10 o 6 10 0 6728.06 6815.71 125.31 o 8 10 0 1282.54 1078.82 50.61 o 1 11 0 3334.64 3198.21 66.71 o 3 11 0 4692.10 4703.81 105.55 o 5 11 0 644.17 607.19 41.55 o 7 11 0 9440.94 9977.29 139.17 o 0 12 0 173.04 117.04 14.38 o 2 12 0 3095.04 3208.41 75.46 o 4 12 0 176.95 179.91 18.66 o 6 12 0 2858.05 2931.21 106.67 o 1 13 0 1148.55 1093.16 34.84 o 3 13 0 1886.75 1915.36 68.07 o 5 13 0 997.54 951.46 49.99 o 0 14 0 3946.58 4186.63 198.85 o 2 14 0 2040.21 2110.99 67.20 o 4 14 0 2908.45 3079.35 85.13 o 1 15 0 4217.53 4526.93 140.53 o -11 1 1 1822.53 1573.42 64.49 o -9 1 1 23.87 35.65 9.79 o -7 1 1 6218.89 6184.47 146.57 o -5 1 1 4277.65 4342.34 59.38 o -3 1 1 30088.08 30742.89 303.92 o -1 1 1 2576.62 2758.74 40.13 o 1 1 1 4030.03 4155.71 53.16 o 3 1 1 3770.75 3847.58 71.05 o 5 1 1 287.89 272.93 19.70 o 7 1 1 279.06 282.49 23.35 o 9 1 1 1144.06 1054.50 29.27 o 11 1 1 75.71 47.82 10.43 o -10 2 1 614.14 511.66 23.87 o -8 2 1 8695.34 8812.19 213.90 o -6 2 1 15186.30 14697.98 275.24 o -4 2 1 3214.90 2952.34 49.31 o 0 2 1 9410.44 9319.33 50.51 o 2 2 1 27017.42 27814.93 224.95 o 4 2 1 751.74 857.46 23.38 o 6 2 1 3072.72 3081.51 58.85 o 8 2 1 224.37 193.89 14.17 o 10 2 1 72.42 68.78 12.32 o -11 3 1 8433.99 8153.97 193.95 o -9 3 1 415.84 447.92 26.29 o -7 3 1 15611.65 15589.18 175.17 o -5 3 1 4955.19 5464.10 60.21 o -3 3 1 46527.05 46205.96 655.10 o -1 3 1 8434.62 7724.47 85.97 o 1 3 1 19097.32 18512.40 98.87 o 3 3 1 25170.83 26483.43 216.57 o 5 3 1 2897.30 3029.93 34.99 o 7 3 1 12993.18 12929.14 238.80 o 9 3 1 149.91 126.87 15.17 o 11 3 1 4402.49 4282.35 126.75 o -10 4 1 350.74 293.92 27.82 o -8 4 1 762.38 890.95 39.71 o -6 4 1 951.84 914.67 24.75 o -4 4 1 689.47 828.00 13.19 o -2 4 1 5410.59 5188.59 58.65 o 0 4 1 590.78 666.31 10.20 o 2 4 1 21220.10 20950.07 125.80 o 4 4 1 3943.04 3851.15 48.88 o 6 4 1 19169.19 19840.79 215.08 o 8 4 1 7172.69 7465.21 191.25 o 10 4 1 7330.15 7597.02 222.41 o -11 5 1 3472.69 3454.59 143.60 o -9 5 1 3821.76 3659.35 113.07 o -7 5 1 7622.38 7492.69 227.08 o -5 5 1 2912.95 3057.95 68.48 o -3 5 1 6441.40 6833.55 60.48 o -1 5 1 16119.68 16159.14 99.52 o 1 5 1 18642.24 19052.41 151.20 o 3 5 1 17887.77 18468.80 113.42 o 5 5 1 13708.73 14348.75 151.69 o 7 5 1 15983.20 17098.11 330.60 o 9 5 1 7173.31 7529.50 128.13 o -10 6 1 3604.16 3863.12 127.38 o -8 6 1 1854.56 2064.08 66.72 o -6 6 1 5288.81 5413.52 97.87 o -4 6 1 19515.83 19180.95 212.78 o -2 6 1 7971.90 7393.29 60.81 o 0 6 1 11707.24 10818.51 71.91 o 2 6 1 9562.09 9259.53 109.22 o 4 6 1 15991.64 16498.15 156.72 o 6 6 1 5137.29 5367.89 123.82 o 8 6 1 5546.07 5982.65 142.08 o 10 6 1 2986.93 3034.81 143.74 o -9 7 1 11490.68 12077.71 208.16 o -7 7 1 6306.93 6330.63 165.35 o -5 7 1 20664.62 20829.68 231.80 o -3 7 1 8415.84 8631.84 92.72 o -1 7 1 35310.68 35769.54 278.94 o 1 7 1 16705.88 16684.42 109.03 o 3 7 1 4349.50 4370.53 47.91 o 5 7 1 7084.31 7247.07 96.50 o 7 7 1 212.49 186.80 13.96 o 9 7 1 3532.89 3507.23 171.93 o -10 8 1 5083.49 5386.24 225.05 o -8 8 1 4427.85 4649.44 92.08 o -6 8 1 7784.88 7896.96 138.00 o -4 8 1 29551.38 30303.89 259.95 o -2 8 1 5872.45 5791.81 59.76 o 0 8 1 26915.95 27056.92 156.60 o 2 8 1 1587.86 1539.02 29.34 o 4 8 1 12410.09 12715.30 124.53 o 6 8 1 34.25 41.58 9.42 o 8 8 1 1532.97 1462.05 50.49 o -9 9 1 4506.09 4476.03 171.61 o -7 9 1 177.68 201.69 23.28 o -5 9 1 7552.44 7595.09 116.30 o -3 9 1 805.74 796.67 23.43 o -1 9 1 6475.58 6442.79 61.05 o 1 9 1 3126.37 3194.71 28.92 o 3 9 1 1645.50 1569.80 27.13 o 5 9 1 5647.30 5622.26 124.45 o 7 9 1 169.50 185.01 25.14 o 9 9 1 3340.34 3216.13 196.91 o -8 10 1 115.09 143.79 19.87 o -6 10 1 67.16 80.57 15.35 o -4 10 1 10.84 39.61 23.75 o -2 10 1 523.54 476.15 15.10 o 0 10 1 1473.39 1450.97 25.95 o 2 10 1 38.07 47.81 9.77 o 4 10 1 3124.59 2998.22 77.87 o 6 10 1 1157.53 1152.47 64.82 o 8 10 1 2769.50 2665.54 93.64 o -7 11 1 496.44 470.81 33.99 o -5 11 1 505.79 450.96 25.22 o -3 11 1 286.01 280.80 20.99 o -1 11 1 695.28 642.15 23.28 o 1 11 1 86.46 79.62 9.42 o 3 11 1 146.39 145.03 22.22 o 5 11 1 401.22 314.50 22.20 o 7 11 1 866.43 812.36 45.77 o -6 12 1 90.09 111.73 18.02 o -4 12 1 221.96 181.46 19.28 o -2 12 1 612.86 602.91 26.75 o 0 12 1 454.73 453.79 18.43 o 2 12 1 556.72 574.90 26.20 o 4 12 1 458.71 415.53 28.80 o 6 12 1 109.09 92.81 18.99 o -5 13 1 1585.75 1543.26 47.33 o -3 13 1 109.00 92.75 13.56 o -1 13 1 572.39 476.99 23.69 o 1 13 1 235.61 204.01 19.62 o 3 13 1 516.70 490.98 26.61 o 5 13 1 3168.30 3075.70 84.71 o -4 14 1 28.99 35.57 13.45 o -2 14 1 587.20 564.95 29.50 o 0 14 1 2765.71 2868.65 104.70 o 2 14 1 46.48 48.29 12.45 o 4 14 1 2678.87 2703.08 78.31 o -1 15 1 1254.07 1225.97 40.25 o 1 15 1 778.93 853.35 47.16 o -12 0 2 1244.24 1138.99 64.96 o -10 0 2 19643.22 17854.43 1425.03 o -8 0 2 27442.12 25989.44 625.37 o -6 0 2 30219.64 28808.40 284.42 o -4 0 2 41725.98 40785.71 414.60 o -2 0 2 14792.04 14406.75 144.82 o 2 0 2 121.68 194.24 15.09 o 4 0 2 16362.38 17205.65 259.20 o 6 0 2 1782.66 1710.79 54.30 o 8 0 2 1410.68 1450.23 69.02 o -11 1 2 3603.19 3355.19 112.20 o -9 1 2 10570.28 9809.45 243.17 o -7 1 2 2144.75 2061.44 33.12 o -5 1 2 44748.04 43079.18 215.84 o -3 1 2 10024.47 9670.92 103.59 o 1 1 2 15296.29 15002.20 86.20 o 3 1 2 5900.37 5751.56 102.60 o 5 1 2 13577.60 13881.11 152.52 o 7 1 2 4993.20 5063.14 90.65 o 9 1 2 8349.19 8414.15 183.12 o 11 1 2 104.85 108.78 23.58 o -12 2 2 216.44 176.80 20.05 o -10 2 2 2617.96 2357.05 50.74 o -8 2 2 3758.27 3593.52 72.46 o -6 2 2 4340.28 4342.79 61.85 o -4 2 2 8800.81 8447.96 86.49 o -2 2 2 13298.60 12921.81 222.74 o 0 2 2 38864.79 38482.48 520.66 o 2 2 2 19516.12 19319.66 162.04 o 4 2 2 33391.85 34212.73 209.15 o 6 2 2 6737.85 6804.65 105.43 o 8 2 2 7492.64 7352.33 302.48 o 10 2 2 4753.46 4792.19 246.28 o -11 3 2 598.08 584.90 28.13 o -9 3 2 48.16 90.99 20.38 o -7 3 2 820.78 830.51 20.04 o -5 3 2 1333.19 1298.71 16.03 o -3 3 2 7819.19 7528.48 295.16 o -1 3 2 12899.33 12756.71 84.84 o 1 3 2 28143.77 27914.21 158.55 o 3 3 2 22633.76 22543.88 192.09 o 5 3 2 15971.45 16602.95 178.32 o 7 3 2 11707.61 11964.42 228.39 o 9 3 2 3812.75 3749.46 158.78 o 11 3 2 1996.46 1797.65 62.07 o -10 4 2 11.76 14.89 6.18 o -8 4 2 407.76 445.59 42.19 o -6 4 2 726.86 796.86 30.99 o -4 4 2 509.82 496.42 20.57 o -2 4 2 11164.44 10705.34 126.38 o 0 4 2 1234.76 1332.61 47.28 o 2 4 2 21235.57 21019.80 125.09 o 4 4 2 1918.32 1864.96 26.99 o 6 4 2 10873.84 11169.33 132.76 o 8 4 2 1517.06 1517.09 45.85 o 10 4 2 1865.16 1901.50 94.73 o -11 5 2 1790.12 1675.64 82.15 o -9 5 2 40.81 52.22 16.49 o -7 5 2 7781.02 7980.22 243.21 o -5 5 2 342.26 349.33 19.71 o -3 5 2 8770.39 8697.29 112.55 o -1 5 2 349.97 326.40 11.68 o 1 5 2 633.58 582.19 10.86 o 3 5 2 65.05 86.82 6.34 o 5 5 2 624.80 624.70 18.16 o 7 5 2 934.62 942.08 39.00 o 9 5 2 684.22 599.96 30.64 o -10 6 2 79.40 48.97 12.04 o -8 6 2 2725.28 2688.34 85.06 o -6 6 2 1787.40 1660.92 42.36 o -4 6 2 7.32 15.98 7.01 o -2 6 2 1523.23 1370.64 20.71 o 0 6 2 8649.72 8231.47 59.13 o 2 6 2 77.83 79.63 9.00 o 4 6 2 12961.67 12794.33 217.25 o 6 6 2 338.03 307.06 20.34 o 8 6 2 3882.80 4003.15 83.75 o 10 6 2 41.61 34.96 23.49 o -9 7 2 863.06 768.81 35.95 o -7 7 2 255.35 241.39 41.11 o -5 7 2 1373.80 1323.80 38.29 o -3 7 2 121.73 104.98 7.09 o -1 7 2 4076.76 3911.49 41.03 o 1 7 2 2627.70 2579.76 20.93 o 3 7 2 4351.52 4239.11 46.99 o 5 7 2 4357.44 4488.21 56.10 o 7 7 2 201.52 219.66 15.56 o 9 7 2 3260.76 3331.27 146.63 o -10 8 2 2848.00 3011.41 144.82 o -8 8 2 1786.02 1771.08 50.25 o -6 8 2 4669.85 4678.51 116.28 o -4 8 2 7043.12 7141.18 86.26 o -2 8 2 3778.34 3616.48 42.94 o 0 8 2 2458.56 2454.13 23.42 o 2 8 2 265.08 281.30 9.10 o 4 8 2 167.13 164.07 11.45 o 6 8 2 731.71 716.50 38.43 o 8 8 2 589.64 524.44 31.61 o -9 9 2 3286.35 3309.81 116.83 o -7 9 2 11179.07 11578.93 138.67 o -5 9 2 2108.07 2086.81 46.99 o -3 9 2 7628.96 7636.48 88.11 o -1 9 2 1974.59 2006.96 28.17 o 1 9 2 2763.33 2641.54 32.70 o 3 9 2 1981.11 1936.90 30.78 o 5 9 2 181.03 169.14 14.98 o 7 9 2 389.34 356.14 26.74 o 9 9 2 578.14 527.19 64.55 o -8 10 2 4150.69 4197.00 139.95 o -6 10 2 6543.84 6694.94 123.04 o -4 10 2 4837.74 5003.57 97.16 o -2 10 2 10681.90 10886.04 171.22 o 0 10 2 549.84 573.35 17.05 o 2 10 2 7527.29 7461.62 100.92 o 4 10 2 25.67 21.85 10.82 o 6 10 2 5080.45 5268.55 125.21 o 8 10 2 361.66 342.74 27.76 o -7 11 2 6320.98 6612.29 202.45 o -5 11 2 72.75 71.28 12.41 o -3 11 2 9040.57 9094.81 190.25 o -1 11 2 2267.55 2305.03 50.07 o 1 11 2 8335.70 8533.11 152.15 o 3 11 2 7550.03 7663.28 152.60 o 5 11 2 3300.56 3209.17 92.81 o 7 11 2 5960.55 6208.41 176.24 o -6 12 2 887.42 908.21 47.21 o -4 12 2 811.85 832.19 33.47 o -2 12 2 6729.86 7080.11 136.49 o 0 12 2 2520.78 2631.66 54.33 o 2 12 2 14766.60 15467.55 152.11 o 4 12 2 4085.59 4145.81 112.44 o 6 12 2 10294.48 10989.90 283.45 o -5 13 2 1010.36 957.51 40.44 o -3 13 2 3428.17 3601.29 79.71 o -1 13 2 2721.53 2752.05 64.86 o 1 13 2 4507.73 4670.27 152.96 o 3 13 2 4174.00 4306.68 114.79 o 5 13 2 3149.01 3148.66 109.43 o -4 14 2 2569.52 2494.54 73.79 o -2 14 2 1604.05 1572.03 49.47 o 0 14 2 1879.57 1877.75 77.43 o 2 14 2 408.78 352.00 23.08 o 4 14 2 1143.15 1144.94 40.14 o -1 15 2 1211.31 1127.76 38.51 o 1 15 2 132.17 103.44 18.21 o -11 1 3 2511.94 2190.18 136.29 o -9 1 3 352.46 345.51 26.80 o -7 1 3 4216.69 3973.39 62.86 o -5 1 3 782.16 807.66 16.45 o -3 1 3 1114.56 1147.05 19.14 o -1 1 3 1219.94 1339.12 27.38 o 1 1 3 293.22 292.67 6.45 o 3 1 3 2087.28 2173.53 39.84 o 5 1 3 0.24 11.51 8.95 o 7 1 3 2074.26 2085.45 49.77 o 9 1 3 23.35 31.75 9.42 o -12 2 3 5190.13 4678.82 172.52 o -10 2 3 1053.49 912.61 37.56 o -8 2 3 6944.19 6542.81 203.53 o -6 2 3 2692.45 2757.05 53.30 o -4 2 3 1935.85 1964.31 25.54 o -2 2 3 1325.25 1201.26 16.70 o 0 2 3 12069.06 13069.51 147.18 o 2 2 3 12582.31 12485.91 112.95 o 4 2 3 777.04 634.60 29.27 o 6 2 3 3254.64 3290.32 55.65 o 8 2 3 17.36 45.18 11.16 o 10 2 3 5071.58 4870.23 151.28 o -11 3 3 4024.97 3690.58 128.36 o -9 3 3 170.18 188.70 20.54 o -7 3 3 12774.93 12313.40 432.73 o -5 3 3 27.38 42.03 7.45 o -3 3 3 21476.45 21060.27 197.30 o -1 3 3 1338.29 1331.07 17.34 o 1 3 3 11666.96 11461.63 71.30 o 3 3 3 728.50 572.56 17.62 o 5 3 3 2359.90 2217.36 66.13 o 7 3 3 7022.71 7434.16 196.37 o 9 3 3 4.11 19.06 9.90 o -10 4 3 237.60 198.77 16.93 o -8 4 3 6070.56 6513.04 206.44 o -6 4 3 8722.86 9071.12 219.54 o -4 4 3 21366.71 21299.96 549.94 o -2 4 3 59503.75 58759.94 572.74 o 0 4 3 37668.18 37139.48 403.77 o 2 4 3 72209.32 74028.69 1447.57 o 4 4 3 16865.14 18018.38 168.94 o 6 4 3 23009.98 22783.75 266.96 o 8 4 3 3790.47 3747.60 97.87 o 10 4 3 4373.76 4606.77 134.23 o -11 5 3 1533.20 1443.90 41.99 o -9 5 3 1525.57 1600.80 78.61 o -7 5 3 7416.39 7520.22 134.39 o -5 5 3 9853.30 9758.33 123.99 o -3 5 3 26485.57 25515.26 566.20 o -1 5 3 15887.44 14906.76 103.22 o 1 5 3 31349.50 30301.97 193.66 o 3 5 3 22373.04 21888.24 132.48 o 5 5 3 9061.78 9796.41 102.68 o 7 5 3 3775.22 4345.82 175.72 o 9 5 3 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