#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181223 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230145.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_2230145_Fobs loop_ _publ_author_name 'Awan, Shafique Ahmad' 'Tahir, M. Nawaz' 'Muhammad, Iram Khushi' 'Ahmad, Saeed' 'Tariq, Muhammad Ilyas' _publ_section_title ; cyclo-Tetrakis(\m~2~-3-sulfidopropyl-\k^3^C^1^,S:S)tetrakis[chloridocobalt(III)] ; _journal_coeditor_code SI2349 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m576 _journal_page_last m577 _journal_volume 67 _journal_year 2011 _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 130.440 _cell_angle_gamma 90.000 _cell_length_a 23.6135 _cell_length_b 7.8465 _cell_length_c 16.8693 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8333 _cod_data_source_file si2349Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ABC in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.53 _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 60696.59 52755.99 896.46 o 4 0 0 138367.69 130416.80 2205.28 o 6 0 0 1255.92 2366.08 61.53 o 8 0 0 21886.51 18529.47 389.73 o 10 0 0 1145.97 846.49 63.25 o 12 0 0 8461.11 9243.37 454.73 o 14 0 0 3489.73 3180.18 173.15 o 16 0 0 8389.83 7696.46 253.09 o 18 0 0 474.54 432.88 86.95 o 20 0 0 351.89 358.79 121.47 o 1 1 0 24408.86 30759.45 518.57 o 3 1 0 55414.93 58637.45 702.16 o 5 1 0 14716.28 12182.47 151.48 o 7 1 0 949.75 1962.59 42.20 o 9 1 0 6441.11 5534.23 107.07 o 11 1 0 5195.57 4801.79 110.29 o 13 1 0 3161.71 2789.88 92.33 o 15 1 0 3180.32 2944.59 99.28 o 17 1 0 196.59 125.11 50.59 o 19 1 0 39.82 -54.82 53.41 o 21 1 0 186.28 304.35 126.92 o 0 2 0 1085.08 497.03 41.01 o 2 2 0 11602.23 13527.31 301.15 o 4 2 0 3799.96 3718.16 103.88 o 6 2 0 13664.35 12573.37 154.36 o 8 2 0 1980.42 2451.70 56.66 o 10 2 0 378.50 346.25 35.86 o 12 2 0 1642.84 1644.98 67.63 o 14 2 0 1946.39 1847.64 91.73 o 16 2 0 20.54 44.37 44.41 o 18 2 0 479.14 431.33 62.12 o 20 2 0 1553.18 1530.56 95.24 o 1 3 0 8322.05 9317.09 256.78 o 3 3 0 48949.05 59515.66 2381.14 o 5 3 0 4457.38 6963.60 249.17 o 7 3 0 34617.49 35431.36 624.71 o 9 3 0 39035.71 38976.73 589.92 o 11 3 0 3885.05 3534.61 98.35 o 13 3 0 1058.91 1008.80 69.72 o 15 3 0 2325.86 2343.30 102.21 o 17 3 0 1488.57 1502.22 91.94 o 19 3 0 1185.10 1357.07 153.27 o 0 4 0 23952.06 25054.33 837.93 o 2 4 0 7137.71 6397.53 262.05 o 4 4 0 50534.82 54436.95 2802.81 o 6 4 0 1529.80 2272.30 83.27 o 8 4 0 875.52 741.14 39.24 o 10 4 0 5241.70 5613.50 119.82 o 12 4 0 10609.01 10778.07 218.84 o 14 4 0 19.69 176.10 45.19 o 16 4 0 307.94 260.85 161.50 o 18 4 0 2415.00 2520.08 171.32 o 1 5 0 4.73 -25.63 17.08 o 3 5 0 1209.72 1218.97 79.17 o 5 5 0 2482.68 2956.36 177.10 o 7 5 0 2457.63 2700.65 98.47 o 9 5 0 300.95 300.51 33.32 o 11 5 0 9611.96 9377.00 206.06 o 13 5 0 6096.02 6002.16 171.76 o 15 5 0 2901.72 2975.08 125.26 o 17 5 0 2936.35 2515.94 125.23 o 0 6 0 196.30 226.85 26.15 o 2 6 0 3419.67 3491.46 138.12 o 4 6 0 0.05 25.56 19.27 o 6 6 0 11635.22 13704.36 891.71 o 8 6 0 2725.65 2968.84 230.20 o 10 6 0 15.64 42.05 44.78 o 12 6 0 623.61 598.19 68.16 o 14 6 0 2470.81 2462.98 133.22 o 16 6 0 631.55 609.17 86.71 o 1 7 0 766.63 720.95 38.08 o 3 7 0 3805.61 3952.98 236.33 o 5 7 0 178.67 183.78 31.42 o 7 7 0 659.44 670.72 53.03 o 9 7 0 241.86 280.94 47.88 o 11 7 0 338.15 306.86 70.74 o 13 7 0 22.88 -22.19 55.24 o 0 8 0 450.14 483.17 50.06 o 2 8 0 5.74 -8.00 35.98 o 4 8 0 558.80 425.20 37.90 o 6 8 0 133.04 169.11 33.75 o 8 8 0 2415.00 2589.77 162.96 o 10 8 0 231.52 132.53 51.08 o 1 9 0 0.37 -80.55 53.70 o 3 9 0 31.55 -3.91 49.45 o 5 9 0 520.21 480.47 77.43 o -21 1 1 2.40 60.30 84.14 o -19 1 1 2332.82 2514.96 107.94 o -17 1 1 1366.49 1332.52 75.68 o -15 1 1 33.91 23.20 38.00 o -13 1 1 5742.03 5082.53 116.58 o -11 1 1 17467.56 15077.53 238.68 o -9 1 1 3784.00 4177.52 78.33 o -7 1 1 10253.03 8832.00 114.93 o -5 1 1 16708.63 14727.01 170.69 o -3 1 1 10761.57 10368.39 120.51 o -1 1 1 82726.13 91701.00 4349.19 o 1 1 1 21969.03 24230.53 585.80 o 3 1 1 3081.92 5037.15 68.98 o 5 1 1 13915.91 15621.00 183.09 o 7 1 1 12.62 35.17 19.04 o 9 1 1 24266.26 23331.47 361.44 o 11 1 1 23893.91 24465.39 409.23 o 13 1 1 351.60 272.40 46.49 o 15 1 1 8119.84 8217.06 183.02 o 17 1 1 4210.91 4236.23 173.48 o 19 1 1 319.02 306.74 64.91 o -20 2 1 4320.49 4774.11 147.29 o -18 2 1 162.38 200.02 51.98 o -16 2 1 3604.04 3734.27 119.52 o -14 2 1 730.00 813.27 54.26 o -12 2 1 1940.28 1724.67 64.18 o -10 2 1 672.88 568.47 36.38 o -8 2 1 4775.62 4919.69 75.64 o -6 2 1 10676.39 10851.92 136.06 o -4 2 1 23179.99 26777.23 510.45 o -2 2 1 6931.86 5308.17 98.45 o 0 2 1 1611.90 950.63 31.14 o 2 2 1 44547.94 57751.27 2340.01 o 4 2 1 103058.98 105518.17 2352.20 o 6 2 1 63411.98 63280.93 767.71 o 8 2 1 63130.04 63130.28 930.57 o 10 2 1 10831.79 10024.34 193.04 o 12 2 1 6160.65 6092.09 151.57 o 14 2 1 526.54 545.77 57.59 o 16 2 1 520.12 576.99 71.63 o 18 2 1 2332.78 2499.88 123.05 o 20 2 1 1251.50 1383.81 101.89 o -21 3 1 414.24 243.01 94.69 o -19 3 1 296.42 330.75 77.48 o -17 3 1 1630.71 1821.27 136.12 o -15 3 1 569.08 518.05 57.37 o -13 3 1 369.57 329.66 42.28 o -11 3 1 834.73 973.00 46.21 o -9 3 1 46432.94 44101.04 577.91 o -7 3 1 5767.66 5114.04 85.10 o -5 3 1 29193.24 29715.95 644.97 o -3 3 1 344.89 109.12 16.61 o -1 3 1 11629.55 11292.84 233.39 o 1 3 1 1996.41 3109.79 113.55 o 3 3 1 258.03 319.99 17.64 o 5 3 1 16933.11 20215.52 677.31 o 7 3 1 6252.35 5721.97 103.68 o 9 3 1 11.99 97.09 31.34 o 11 3 1 50.08 21.23 34.77 o 13 3 1 1198.22 1149.34 74.15 o 15 3 1 2505.99 2534.86 110.12 o 17 3 1 200.39 283.62 58.95 o 19 3 1 3779.52 4271.26 167.87 o -20 4 1 1287.08 1594.15 145.37 o -18 4 1 4430.34 4782.94 221.44 o -16 4 1 27.63 134.93 143.11 o -14 4 1 3898.07 4095.99 127.54 o -12 4 1 3908.44 3991.72 101.33 o -10 4 1 2794.66 2695.88 79.05 o -8 4 1 1013.99 1065.40 38.67 o -6 4 1 2942.24 3570.16 78.81 o -4 4 1 90.28 256.72 24.62 o -2 4 1 431.48 645.78 25.73 o 0 4 1 21506.39 22661.76 919.30 o 2 4 1 8462.87 8879.81 356.81 o 4 4 1 8386.39 8356.16 411.41 o 6 4 1 3434.32 3794.30 199.68 o 8 4 1 5753.17 5999.09 152.88 o 10 4 1 11732.97 12246.36 225.14 o 12 4 1 252.47 287.28 49.09 o 14 4 1 4652.05 4830.36 195.61 o 16 4 1 1037.68 1102.78 138.28 o 18 4 1 14.50 111.82 97.08 o -19 5 1 766.17 719.82 125.01 o -17 5 1 2972.36 3109.12 132.86 o -15 5 1 612.55 712.76 69.13 o -13 5 1 87.86 116.34 42.34 o -11 5 1 1940.23 2019.46 70.68 o -9 5 1 286.53 244.85 30.20 o -7 5 1 155.39 230.11 21.60 o -5 5 1 166.09 279.59 31.61 o -3 5 1 42.56 -12.54 30.35 o -1 5 1 2898.09 3697.74 85.01 o 1 5 1 532.52 494.13 22.43 o 3 5 1 19045.92 20713.23 1102.05 o 5 5 1 12246.47 14075.78 936.31 o 7 5 1 1921.01 2373.85 104.00 o 9 5 1 3051.16 3042.31 140.33 o 11 5 1 6682.85 7296.87 190.23 o 13 5 1 28.75 25.02 46.78 o 15 5 1 320.93 149.84 59.61 o 17 5 1 2.64 -81.50 67.36 o -16 6 1 2188.49 2385.50 135.32 o -14 6 1 476.91 541.91 70.74 o -12 6 1 6304.22 6417.91 345.30 o -10 6 1 337.96 462.49 50.95 o -8 6 1 11740.27 12378.01 741.14 o -6 6 1 5210.63 6058.82 207.72 o -4 6 1 2.45 11.77 22.55 o -2 6 1 7747.05 7995.85 262.06 o 0 6 1 6484.34 5731.71 151.94 o 2 6 1 696.52 663.43 31.56 o 4 6 1 903.08 955.74 41.21 o 6 6 1 3561.82 4146.30 284.90 o 8 6 1 2227.25 2649.64 162.51 o 10 6 1 1104.66 1327.30 88.15 o 12 6 1 1109.89 974.78 101.81 o 14 6 1 0.13 34.98 62.00 o -15 7 1 561.18 373.17 71.97 o -13 7 1 1055.78 988.50 85.95 o -11 7 1 1046.29 762.92 70.23 o -9 7 1 11163.73 11873.36 506.50 o -7 7 1 29.36 40.21 29.53 o -5 7 1 15162.72 16363.27 788.01 o -3 7 1 4458.17 4094.38 219.95 o -1 7 1 77.73 50.68 29.96 o 1 7 1 14.21 -0.63 20.05 o 3 7 1 1083.88 1172.29 59.45 o 5 7 1 996.34 991.02 57.19 o 7 7 1 338.56 479.03 51.99 o 9 7 1 676.14 815.90 73.65 o 11 7 1 49.72 75.09 54.19 o 13 7 1 376.81 256.35 68.24 o -12 8 1 323.27 210.92 58.28 o -10 8 1 96.36 158.46 55.43 o -8 8 1 1770.49 1929.83 103.86 o -6 8 1 1552.72 1437.78 127.32 o -4 8 1 519.81 526.59 51.86 o -2 8 1 45.67 80.76 36.86 o 0 8 1 685.05 625.05 39.91 o 2 8 1 211.60 171.79 32.89 o 4 8 1 57.27 60.00 42.21 o 6 8 1 434.08 823.31 59.76 o 8 8 1 243.93 337.52 54.77 o 10 8 1 39.12 70.01 71.31 o -7 9 1 10.55 -57.76 72.01 o -5 9 1 29.49 55.55 50.68 o -3 9 1 748.53 810.78 110.19 o -1 9 1 84.57 21.38 57.45 o 1 9 1 2239.92 2324.14 117.32 o 3 9 1 461.52 556.75 74.78 o 5 9 1 3.08 -29.66 83.06 o -22 0 2 251.86 196.15 206.43 o -20 0 2 5571.83 4890.88 198.58 o -18 0 2 21744.29 21379.32 533.99 o -16 0 2 10.47 43.59 56.13 o -14 0 2 68445.20 66784.31 1486.27 o -12 0 2 15558.90 13803.81 306.94 o -10 0 2 2730.44 2186.40 91.55 o -8 0 2 1775.08 1165.18 51.29 o -6 0 2 1875.03 2256.38 49.48 o -4 0 2 835.22 528.00 20.53 o -2 0 2 5056.94 5018.95 92.39 o 0 0 2 8270.96 7414.68 218.72 o 2 0 2 21225.06 21806.75 407.66 o 4 0 2 6761.81 7321.19 157.01 o 6 0 2 596.73 553.18 45.83 o 8 0 2 6133.71 5914.89 161.03 o 10 0 2 58889.32 58922.15 1317.95 o 12 0 2 788.39 630.00 81.24 o 14 0 2 33246.67 34328.73 812.82 o 16 0 2 2940.88 2402.37 146.89 o 18 0 2 1563.33 1486.71 131.42 o -23 1 2 476.40 375.89 71.02 o -21 1 2 1162.46 859.57 109.91 o -19 1 2 312.89 262.25 61.60 o -17 1 2 7251.27 7254.99 161.96 o -15 1 2 2659.91 2911.24 98.66 o -13 1 2 5888.46 5709.33 119.94 o -11 1 2 7184.27 7137.90 126.55 o -9 1 2 10411.74 7962.83 123.47 o -7 1 2 18472.79 15016.24 180.60 o -5 1 2 338.31 374.67 13.06 o -3 1 2 987.29 785.79 22.09 o -1 1 2 515.88 469.11 19.70 o 1 1 2 73604.11 65326.78 771.94 o 3 1 2 26599.83 24379.26 291.40 o 5 1 2 4183.17 3483.16 64.50 o 7 1 2 3549.74 4583.33 95.61 o 9 1 2 9.30 54.41 29.56 o 11 1 2 5701.48 5814.84 138.76 o 13 1 2 5236.75 5335.00 138.46 o 15 1 2 1134.36 1159.40 75.46 o 17 1 2 6412.71 6753.11 233.82 o 19 1 2 1850.99 2145.89 112.27 o -22 2 2 175.89 233.96 115.30 o -20 2 2 3463.92 3960.05 130.49 o -18 2 2 4193.48 4375.58 175.86 o -16 2 2 4038.35 4203.79 124.02 o -14 2 2 3487.49 3317.87 92.77 o -12 2 2 5068.77 5010.86 111.69 o -10 2 2 12516.08 11876.89 177.84 o -8 2 2 199.22 62.06 13.79 o -6 2 2 3469.61 2270.51 34.73 o -4 2 2 3736.39 3476.71 101.33 o -2 2 2 3319.89 2735.26 86.35 o 0 2 2 45518.13 44370.12 1171.25 o 2 2 2 37678.63 42966.85 1311.17 o 4 2 2 4931.72 5175.11 106.04 o 6 2 2 9742.46 9905.58 167.71 o 8 2 2 40999.49 36562.10 636.57 o 10 2 2 12142.64 10634.81 235.24 o 12 2 2 1885.00 1765.10 85.39 o 14 2 2 397.46 453.77 59.95 o 16 2 2 447.22 517.49 66.41 o 18 2 2 289.53 280.75 74.20 o -21 3 2 4641.28 4965.05 190.48 o -19 3 2 283.23 432.09 74.99 o -17 3 2 4490.12 4711.01 144.42 o -15 3 2 6786.69 6839.62 159.11 o -13 3 2 87.68 108.09 32.21 o -11 3 2 5419.33 6346.51 111.99 o -9 3 2 4026.34 3967.89 66.91 o -7 3 2 2064.99 2286.12 54.37 o -5 3 2 5101.48 4846.93 134.93 o -3 3 2 1280.32 1366.12 41.20 o -1 3 2 2518.26 2833.02 88.03 o 1 3 2 6860.69 8883.55 378.42 o 3 3 2 171.36 44.63 12.66 o 5 3 2 35466.09 37946.80 825.67 o 7 3 2 25077.04 25376.71 395.82 o 9 3 2 126.98 175.95 36.92 o 11 3 2 9306.04 9212.30 215.01 o 13 3 2 7538.36 7653.73 197.04 o 15 3 2 342.11 340.66 57.52 o 17 3 2 2601.87 2607.59 120.21 o -20 4 2 15.38 33.78 77.72 o -18 4 2 2347.57 2324.67 173.58 o -16 4 2 88.99 105.11 41.12 o -14 4 2 6270.25 6562.00 152.12 o -12 4 2 1.06 5.94 22.92 o -10 4 2 15426.30 15443.99 249.18 o -8 4 2 5559.07 6052.88 154.00 o -6 4 2 1947.34 2077.08 64.78 o -4 4 2 2953.76 3806.34 75.98 o -2 4 2 2963.75 3184.58 86.37 o 0 4 2 5479.70 6873.79 169.55 o 2 4 2 1344.50 1630.01 108.13 o 4 4 2 8246.57 10751.36 505.87 o 6 4 2 4851.53 5039.67 162.58 o 8 4 2 1033.95 1209.09 48.05 o 10 4 2 11605.58 11749.03 254.73 o 12 4 2 0.07 64.55 43.94 o 14 4 2 7733.66 8064.96 236.47 o 16 4 2 582.78 955.91 738.18 o -19 5 2 1.57 51.10 58.67 o -17 5 2 251.13 301.66 61.48 o -15 5 2 909.45 950.21 84.20 o -13 5 2 2923.04 2891.06 97.64 o -11 5 2 1466.02 1325.22 54.52 o -9 5 2 8228.42 8364.72 172.66 o -7 5 2 16059.63 18243.32 545.86 o -5 5 2 12945.09 12863.43 321.59 o -3 5 2 25350.30 27271.90 510.37 o -1 5 2 48180.23 48706.58 1158.57 o 1 5 2 1921.51 2257.84 84.45 o 3 5 2 4870.89 6296.00 383.68 o 5 5 2 372.00 450.25 24.18 o 7 5 2 65.18 69.62 27.48 o 9 5 2 1042.89 1138.38 69.20 o 11 5 2 835.05 820.62 68.93 o 13 5 2 258.87 139.47 77.96 o 15 5 2 185.09 213.79 280.04 o -18 6 2 24.27 -7.53 64.40 o -16 6 2 337.04 358.10 72.51 o -14 6 2 1.57 7.72 49.52 o -12 6 2 3656.17 3721.23 206.72 o -10 6 2 3996.13 3958.16 135.30 o -8 6 2 2247.36 2290.64 90.20 o -6 6 2 8599.40 9440.57 404.00 o -4 6 2 10825.18 11191.80 263.63 o -2 6 2 3553.05 3276.75 83.56 o 0 6 2 1436.51 1497.65 69.10 o 2 6 2 3028.40 3260.72 149.25 o 4 6 2 1427.54 1627.18 132.00 o 6 6 2 55.34 49.47 37.45 o 8 6 2 1512.68 1615.21 103.32 o 10 6 2 128.25 225.39 60.78 o 12 6 2 886.55 960.05 117.22 o 14 6 2 594.04 467.67 82.39 o -15 7 2 304.26 231.38 69.87 o -13 7 2 27.76 38.86 49.43 o -11 7 2 570.65 574.77 73.04 o -9 7 2 217.61 212.57 34.78 o -7 7 2 1382.89 1385.25 90.32 o -5 7 2 718.84 778.10 103.07 o -3 7 2 941.69 882.40 81.64 o -1 7 2 11.79 2.41 21.91 o 1 7 2 68.60 108.96 29.15 o 3 7 2 838.31 836.67 57.26 o 5 7 2 100.29 129.44 41.20 o 7 7 2 1639.13 1926.85 167.16 o 9 7 2 120.73 166.34 59.67 o 11 7 2 319.22 339.52 76.36 o -12 8 2 107.68 114.38 50.76 o -10 8 2 2719.00 2432.28 129.06 o -8 8 2 118.28 94.76 54.64 o -6 8 2 7922.67 8240.25 258.69 o -4 8 2 4528.17 4579.46 134.19 o -2 8 2 52.41 10.54 48.66 o 0 8 2 2362.08 2102.44 114.80 o 2 8 2 3835.20 3453.89 244.49 o 4 8 2 94.53 74.75 42.27 o 6 8 2 3065.12 3481.43 312.35 o 8 8 2 57.25 -69.08 46.05 o -7 9 2 1342.85 1226.81 122.08 o -5 9 2 524.01 450.53 73.58 o -3 9 2 2445.89 2103.46 118.08 o -1 9 2 2775.93 2614.13 142.91 o 1 9 2 606.12 630.59 75.07 o 3 9 2 2339.33 2581.00 143.60 o -23 1 3 4.02 5.69 71.47 o -21 1 3 3802.78 3983.67 129.40 o -19 1 3 12147.50 12384.24 250.11 o -17 1 3 3.03 12.53 38.51 o -15 1 3 14931.31 15983.40 272.32 o -13 1 3 5803.66 6321.30 118.52 o -11 1 3 9970.73 9010.05 148.80 o -9 1 3 62572.25 63349.43 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