#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202088.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_2202088_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Clark, Peter D.' 'Yao, Hong' _publ_section_title ; [1,2-Bis(methylthio)ethane-\k^2^S,S']dichlorozinc(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m313 _journal_page_last m314 _journal_volume 59 _journal_year 2003 _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 104.984 _cell_angle_gamma 90.000 _cell_length_a 7.3110 _cell_length_b 17.5535 _cell_length_c 7.7836 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file na62292sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' PC-11 (Hong-1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.42 _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 11255.72 11703.69 170.26 o 4 0 0 19640.38 18919.09 281.13 o 6 0 0 11272.85 11178.46 206.93 o 8 0 0 218.52 187.34 50.97 o 1 1 0 13176.81 12316.84 169.87 o 2 1 0 86.09 241.25 22.84 o 3 1 0 10503.43 10938.98 168.38 o 4 1 0 253.94 209.96 29.52 o 5 1 0 5207.36 5222.21 123.52 o 6 1 0 8.90 35.74 80.70 o 7 1 0 569.73 581.68 54.87 o 8 1 0 11.07 -102.15 102.15 o 1 2 0 3484.08 3623.25 57.93 o 2 2 0 18392.38 17981.50 253.67 o 3 2 0 6.53 -0.60 46.65 o 4 2 0 86.24 25.72 57.16 o 5 2 0 365.84 330.21 37.57 o 6 2 0 30.07 -34.02 83.07 o 7 2 0 350.15 392.55 47.31 o 8 2 0 485.56 433.81 53.77 o 1 3 0 15583.59 15000.37 209.20 o 2 3 0 1883.03 2095.08 57.90 o 3 3 0 12934.07 13103.33 199.00 o 4 3 0 1623.02 1804.53 72.43 o 5 3 0 3262.64 3374.96 103.92 o 6 3 0 16.27 113.28 41.44 o 7 3 0 1891.61 1750.28 111.49 o 8 3 0 25.58 150.83 102.57 o 0 4 0 3055.81 3016.61 55.33 o 1 4 0 117.99 246.36 20.67 o 2 4 0 12946.74 12986.62 191.71 o 3 4 0 611.26 713.79 55.53 o 4 4 0 1628.38 1749.35 74.31 o 5 4 0 0.93 44.40 37.35 o 6 4 0 2358.66 2451.54 105.15 o 7 4 0 1036.08 934.19 74.22 o 8 4 0 1252.52 1035.05 84.46 o 1 5 0 16.80 -3.61 40.96 o 2 5 0 360.18 370.50 33.28 o 3 5 0 4097.63 4380.21 93.51 o 4 5 0 2635.10 2769.30 87.13 o 5 5 0 141.62 104.95 78.19 o 6 5 0 227.99 268.04 43.11 o 7 5 0 566.04 581.68 58.05 o 8 5 0 64.42 18.21 107.07 o 0 6 0 898.47 1035.18 47.64 o 1 6 0 1817.88 2196.88 60.18 o 2 6 0 592.87 534.83 37.29 o 3 6 0 17.98 -19.99 55.50 o 4 6 0 104.68 82.65 47.86 o 5 6 0 444.88 447.31 41.34 o 6 6 0 223.60 228.11 43.93 o 7 6 0 58.63 106.11 95.19 o 8 6 0 14.65 44.92 109.06 o 1 7 0 134.03 52.57 47.53 o 2 7 0 625.28 767.01 54.73 o 3 7 0 4036.37 4261.28 99.09 o 4 7 0 82.96 17.35 73.33 o 5 7 0 1029.45 1083.43 89.77 o 6 7 0 1212.99 1487.79 97.77 o 7 7 0 521.83 539.03 52.54 o 0 8 0 83.33 82.41 46.66 o 2 8 0 456.16 517.09 40.68 o 3 8 0 117.10 174.65 31.42 o 4 8 0 7.79 29.89 74.14 o 5 8 0 283.79 300.51 42.60 o 6 8 0 77.07 70.77 89.94 o 7 8 0 317.29 380.05 51.73 o 2 9 0 28.13 27.21 58.81 o 3 9 0 28.57 64.98 66.67 o 4 9 0 24.27 63.81 77.26 o 5 9 0 3072.45 3420.28 116.85 o 6 9 0 18.87 26.35 89.53 o 7 9 0 166.81 178.00 51.90 o 0 10 0 10946.83 10379.13 171.37 o 2 10 0 8809.68 8928.15 159.47 o 3 10 0 1259.05 1272.98 83.71 o 4 10 0 5962.70 6116.10 143.41 o 5 10 0 156.97 -24.79 89.17 o 6 10 0 1562.85 1510.08 109.29 o 7 10 0 22.53 5.35 105.66 o 2 11 0 305.72 410.85 38.10 o 3 11 0 2783.92 2980.60 102.85 o 4 11 0 60.44 155.12 83.67 o 5 11 0 2510.91 2501.41 111.85 o 6 11 0 141.26 205.31 49.11 o 7 11 0 503.16 601.31 57.09 o 0 12 0 5.64 131.18 70.05 o 2 12 0 719.42 671.09 57.58 o 3 12 0 939.51 812.41 64.44 o 4 12 0 22.49 -44.34 84.51 o 5 12 0 172.00 199.45 48.16 o 6 12 0 10.76 -58.71 103.02 o 2 13 0 0.05 -202.46 202.46 o 3 13 0 4360.75 4481.02 128.20 o 4 13 0 70.32 66.48 88.83 o 5 13 0 2470.67 2747.00 121.78 o 6 13 0 233.75 254.63 53.56 o 0 14 0 1928.04 2115.93 96.99 o 2 14 0 8656.06 8705.44 176.14 o 3 14 0 116.16 174.10 88.12 o 4 14 0 4047.28 4026.42 135.49 o 5 14 0 13.21 133.34 99.00 o 6 14 0 494.54 615.60 56.01 o 1 15 0 963.99 799.18 69.42 o 2 15 0 3.59 -233.66 233.66 o 3 15 0 33.81 -43.14 89.22 o 4 15 0 285.29 30.90 100.11 o 5 15 0 558.31 548.78 54.72 o 0 16 0 1445.15 1248.82 95.83 o 1 16 0 18.26 -91.44 91.44 o 2 16 0 95.57 -91.09 95.20 o 3 16 0 211.26 -107.64 107.64 o 4 16 0 66.12 114.78 98.79 o 5 16 0 29.48 121.73 105.31 o 1 17 0 638.62 697.77 68.37 o 2 17 0 726.87 516.65 52.48 o 3 17 0 1276.65 1190.87 109.99 o 4 17 0 231.26 348.17 52.71 o 0 18 0 198.10 130.27 95.97 o 1 18 0 26.46 -71.91 95.86 o 2 18 0 485.05 -116.43 116.43 o 3 18 0 1.52 -116.68 116.68 o 4 18 0 144.46 50.73 78.19 o 1 19 0 133.80 186.92 102.49 o 2 19 0 438.82 -104.55 116.40 o 3 19 0 5.36 -21.97 108.99 o 0 20 0 21.12 148.40 101.05 o 1 20 0 11.36 83.43 104.19 o 2 20 0 353.03 220.27 115.06 o -7 0 1 373.97 313.20 46.18 o -5 0 1 1532.70 1697.49 82.83 o -3 0 1 3629.93 3742.54 78.33 o -1 0 1 157.61 292.11 17.22 o 1 0 1 6600.09 6799.12 101.61 o 3 0 1 8527.57 8812.67 144.43 o 5 0 1 76.45 92.85 69.69 o 7 0 1 1001.69 1081.29 96.07 o -8 1 1 48.38 131.30 98.38 o -7 1 1 1284.15 1210.27 100.99 o -6 1 1 3812.42 3880.17 119.47 o -5 1 1 2546.99 2778.80 92.89 o -4 1 1 693.11 686.27 60.78 o -3 1 1 7328.37 7599.27 124.31 o -2 1 1 11974.62 11076.24 161.68 o -1 1 1 3153.53 2812.14 46.95 o 1 1 1 4056.16 4453.49 72.75 o 2 1 1 1300.05 1585.81 52.71 o 3 1 1 1915.71 2064.66 66.22 o 4 1 1 8481.44 8897.21 156.19 o 5 1 1 51.68 42.28 71.35 o 6 1 1 7.50 -74.38 81.04 o 7 1 1 83.41 85.99 92.41 o 8 1 1 192.08 276.84 51.78 o -8 2 1 1099.92 1082.71 81.15 o -7 2 1 80.25 138.35 91.47 o -6 2 1 4477.04 4778.87 128.14 o -5 2 1 15.13 130.13 68.04 o -4 2 1 9908.24 9867.60 163.75 o -3 2 1 24.77 -2.56 42.64 o -2 2 1 2452.96 2362.64 55.38 o -1 2 1 521.42 479.03 23.77 o 0 2 1 20545.56 14176.53 195.43 o 1 2 1 26.92 96.99 16.11 o 2 2 1 2963.50 3312.33 71.23 o 3 2 1 705.80 621.71 57.06 o 4 2 1 7.45 27.39 60.43 o 5 2 1 17.12 85.90 73.87 o 6 2 1 1594.47 1528.33 97.68 o 7 2 1 40.26 -21.63 93.09 o 8 2 1 16.93 60.93 105.16 o -8 3 1 1132.85 1116.25 82.14 o -7 3 1 1092.78 1150.80 102.91 o -6 3 1 388.90 357.87 43.35 o -5 3 1 1068.41 1053.89 79.17 o -4 3 1 4923.28 4939.28 104.25 o -3 3 1 6605.16 6658.59 115.11 o -2 3 1 1533.99 1669.98 50.10 o -1 3 1 3475.44 3309.07 59.49 o 0 3 1 58.81 34.80 14.98 o 1 3 1 857.99 982.01 43.26 o 2 3 1 4870.26 5274.23 94.89 o 3 3 1 6056.49 6319.29 117.00 o 4 3 1 769.40 825.22 68.83 o 5 3 1 1244.71 1444.00 86.05 o 6 3 1 641.88 580.55 52.02 o 7 3 1 88.43 83.92 93.75 o 8 3 1 16.24 142.19 74.85 o -8 4 1 446.23 456.75 54.63 o -7 4 1 61.74 -84.30 92.29 o -6 4 1 65.88 145.45 81.64 o -5 4 1 308.26 342.05 37.11 o -4 4 1 500.48 434.32 35.01 o -3 4 1 4416.04 4650.49 91.95 o -2 4 1 703.32 775.99 44.19 o -1 4 1 4.86 44.29 34.90 o 0 4 1 7406.38 6665.39 77.73 o 1 4 1 8113.99 8607.63 133.46 o 2 4 1 1705.61 1724.18 58.57 o 3 4 1 1950.59 2142.06 71.28 o 4 4 1 559.29 568.40 48.72 o 5 4 1 126.38 139.73 77.83 o 6 4 1 2528.58 2726.78 109.68 o 7 4 1 1366.39 1403.76 108.75 o -8 5 1 140.55 206.24 52.90 o -7 5 1 129.17 156.29 93.66 o -6 5 1 127.85 129.79 82.20 o -5 5 1 1561.60 1598.03 87.31 o -4 5 1 767.91 829.03 65.68 o -3 5 1 923.27 1007.18 55.35 o -2 5 1 123.51 71.77 42.37 o -1 5 1 412.31 455.11 41.89 o 0 5 1 1628.21 1689.10 138.89 o 1 5 1 1810.75 2026.35 59.16 o 2 5 1 3535.84 3883.97 83.17 o 3 5 1 9.38 55.42 55.26 o 4 5 1 1546.55 1709.13 81.33 o 5 5 1 23.78 124.75 79.09 o 6 5 1 3959.34 4061.35 129.01 o 7 5 1 206.39 141.74 102.06 o -8 6 1 593.65 569.78 57.13 o -7 6 1 288.06 288.42 47.62 o -6 6 1 240.57 312.17 42.34 o -5 6 1 24.17 57.27 37.57 o -4 6 1 391.56 375.37 37.27 o -3 6 1 3113.51 3013.22 78.55 o -2 6 1 7095.20 7107.24 119.77 o -1 6 1 683.44 691.56 45.03 o 0 6 1 3971.70 4071.05 236.11 o 1 6 1 7091.77 7563.78 125.02 o 2 6 1 5821.28 6065.59 112.12 o 3 6 1 1764.52 1887.87 74.47 o 4 6 1 2714.47 2725.34 95.85 o 5 6 1 334.14 392.26 41.85 o 6 6 1 531.19 537.70 53.89 o 7 6 1 2158.73 2252.22 121.39 o -8 7 1 42.70 90.43 107.38 o -7 7 1 722.78 689.60 59.11 o -6 7 1 287.22 301.14 43.38 o -5 7 1 371.98 375.06 40.29 o -4 7 1 205.41 136.03 68.86 o -3 7 1 3414.59 3518.58 87.40 o -2 7 1 24.33 80.02 48.24 o -1 7 1 2808.27 2696.54 68.14 o 0 7 1 3380.04 3608.59 149.06 o 1 7 1 3489.91 3710.78 82.32 o 2 7 1 7.90 42.94 39.63 o 3 7 1 6157.99 6670.08 131.41 o 4 7 1 20.95 -57.94 75.09 o 5 7 1 880.67 953.22 64.54 o 6 7 1 236.62 303.48 46.32 o 7 7 1 1669.57 1561.34 118.56 o -7 8 1 250.38 87.13 101.43 o -6 8 1 1260.90 1285.81 97.89 o -5 8 1 55.84 99.42 80.80 o -4 8 1 1019.65 1216.25 77.91 o -3 8 1 848.24 831.43 66.45 o -2 8 1 2518.25 2621.06 73.96 o -1 8 1 5429.76 5395.63 102.10 o 0 8 1 447.64 425.69 25.70 o 1 8 1 20.35 44.71 37.86 o 2 8 1 1047.28 1027.22 66.31 o 3 8 1 1182.21 1323.08 76.68 o 4 8 1 431.36 403.20 41.59 o 5 8 1 2368.14 2419.97 107.59 o 6 8 1 110.00 165.68 93.60 o 7 8 1 8.59 -104.64 104.64 o -7 9 1 2019.13 2093.99 120.56 o -6 9 1 315.95 297.65 45.85 o -5 9 1 246.52 152.53 83.56 o -4 9 1 1348.40 1393.88 86.20 o -3 9 1 2002.10 2063.54 81.00 o -2 9 1 3802.57 3908.37 93.13 o -1 9 1 757.39 949.61 57.93 o 0 9 1 3039.10 3069.16 205.84 o 1 9 1 929.75 962.93 64.45 o 2 9 1 3837.91 4127.59 101.25 o 3 9 1 896.72 923.66 78.94 o 4 9 1 2814.70 2877.39 107.23 o 5 9 1 909.27 1000.64 93.87 o 6 9 1 451.17 401.89 49.98 o 7 9 1 5.96 68.94 104.70 o -7 10 1 597.84 643.65 63.09 o -6 10 1 1.89 -79.72 90.81 o -5 10 1 1174.98 1282.30 93.13 o -4 10 1 24.36 61.93 77.26 o -3 10 1 351.53 324.62 36.36 o -2 10 1 482.60 533.11 46.75 o -1 10 1 7804.21 7576.15 138.05 o 0 10 1 113.32 -21.29 41.26 o 1 10 1 751.81 690.75 68.17 o 2 10 1 24.33 -70.29 70.29 o 3 10 1 1570.38 1719.00 90.96 o 4 10 1 853.22 970.26 91.02 o 5 10 1 2332.06 2057.91 112.95 o 6 10 1 87.51 3.12 100.29 o 7 10 1 28.79 -26.88 109.84 o -7 11 1 7.65 96.79 102.73 o -6 11 1 564.69 471.66 50.32 o -5 11 1 5496.09 5882.44 146.77 o -4 11 1 5.97 7.89 79.35 o -3 11 1 123.95 144.05 75.45 o -2 11 1 55.41 27.30 69.12 o -1 11 1 1971.76 1925.12 79.80 o 0 11 1 383.64 405.43 27.22 o 1 11 1 4951.07 5135.08 118.44 o 2 11 1 2.90 96.12 74.73 o 3 11 1 160.56 124.45 81.64 o 4 11 1 276.54 278.39 44.02 o 5 11 1 1621.48 1507.17 109.12 o 6 11 1 1.45 -52.36 99.22 o -7 12 1 47.40 25.65 106.80 o -6 12 1 1215.19 1163.70 108.75 o -5 12 1 153.92 69.78 93.88 o -4 12 1 2182.88 2259.80 103.89 o -3 12 1 188.55 247.28 39.37 o -2 12 1 4709.61 4606.65 119.24 o -1 12 1 322.25 311.70 35.92 o 0 12 1 1976.26 1984.35 61.41 o 1 12 1 1289.68 1401.54 86.35 o 2 12 1 812.16 867.74 61.42 o 3 12 1 245.99 164.42 84.91 o 4 12 1 1602.15 1633.37 102.10 o 5 12 1 304.80 294.38 49.26 o 6 12 1 40.96 63.87 102.63 o -6 13 1 7.48 -28.02 99.48 o -5 13 1 3115.42 3209.19 127.45 o -4 13 1 1853.85 2011.85 104.10 o -3 13 1 46.19 112.89 40.45 o -2 13 1 424.12 323.78 41.86 o -1 13 1 1535.84 1457.73 88.05 o 0 13 1 551.28 621.80 192.52 o 1 13 1 2492.64 2634.26 102.07 o 2 13 1 2574.29 2638.30 105.84 o 3 13 1 271.41 345.74 43.39 o 4 13 1 102.74 87.96 87.97 o 5 13 1 1057.75 1050.06 78.15 o 6 13 1 442.66 456.24 55.95 o -6 14 1 37.68 43.90 103.75 o -5 14 1 341.30 370.35 49.08 o -4 14 1 31.56 48.96 90.52 o -3 14 1 52.42 -53.91 84.55 o -2 14 1 120.36 -83.65 84.91 o -1 14 1 1638.65 1529.82 94.00 o 0 14 1 34.34 423.51 43.78 o 1 14 1 260.05 325.70 43.65 o 2 14 1 3.89 -36.45 87.40 o 3 14 1 29.66 -88.47 88.47 o 4 14 1 122.55 62.88 95.68 o 5 14 1 918.16 890.56 79.93 o -6 15 1 87.32 119.24 109.09 o -5 15 1 175.13 183.77 102.61 o -4 15 1 440.08 513.28 49.33 o -3 15 1 1714.99 1748.46 102.93 o -2 15 1 32.44 -56.46 86.17 o -1 15 1 703.23 701.24 62.32 o 0 15 1 18.56 88.51 45.76 o 1 15 1 64.66 -20.32 87.03 o 2 15 1 1077.47 983.39 98.85 o 3 15 1 781.06 866.36 70.38 o 4 15 1 63.79 58.80 99.46 o 5 15 1 110.17 23.23 105.67 o -5 16 1 59.43 5.56 104.61 o -4 16 1 497.35 523.01 51.10 o -3 16 1 137.60 31.00 93.33 o -2 16 1 3975.06 3963.91 128.00 o -1 16 1 117.50 26.88 85.65 o 0 16 1 177.57 97.39 44.05 o 1 16 1 13.71 -122.66 122.66 o 2 16 1 1585.12 1633.54 111.21 o 3 16 1 8.41 4.99 96.22 o 4 16 1 1063.26 1013.45 81.34 o 5 16 1 376.53 391.11 57.61 o -5 17 1 123.35 218.21 54.25 o -4 17 1 50.48 -54.91 101.80 o -3 17 1 512.89 468.16 50.59 o -2 17 1 1.53 80.38 93.13 o -1 17 1 775.48 733.21 68.07 o 0 17 1 65.72 5.92 87.42 o 1 17 1 1392.82 1544.80 107.70 o 2 17 1 271.16 837.17 81.42 o 3 17 1 708.39 635.73 61.57 o 4 17 1 20.16 123.68 107.22 o -4 18 1 35.55 -19.39 105.06 o -3 18 1 1.56 -98.62 98.62 o -2 18 1 776.62 748.95 73.17 o -1 18 1 15.62 -34.65 94.39 o 0 18 1 460.22 302.86 69.12 o 1 18 1 39.51 -135.22 135.22 o 2 18 1 295.74 -130.06 130.06 o 3 18 1 102.75 73.17 108.03 o -3 19 1 73.95 60.28 106.65 o -2 19 1 133.76 156.37 51.03 o -1 19 1 466.58 385.05 52.33 o 0 19 1 378.91 374.03 47.06 o 1 19 1 30.31 -108.10 108.10 o 2 19 1 877.13 641.45 63.10 o 3 19 1 279.85 77.35 120.59 o -2 20 1 17.07 70.45 107.46 o -1 20 1 1017.62 885.68 81.85 o 0 20 1 1114.60 825.98 373.25 o 1 20 1 290.90 -84.60 115.30 o 2 20 1 92.04 -145.31 145.31 o -8 0 2 42.86 -42.00 99.28 o -6 0 2 56.51 -44.46 77.28 o -4 0 2 2835.30 2663.20 73.11 o -2 0 2 10107.97 9544.10 143.99 o 0 0 2 2671.80 2668.97 95.22 o 2 0 2 1526.08 1616.33 55.99 o 4 0 2 3339.56 3351.89 94.90 o 6 0 2 15.76 -61.38 82.08 o -8 1 2 6.00 76.39 96.91 o -7 1 2 299.51 262.13 43.77 o -6 1 2 137.64 42.84 78.27 o -5 1 2 318.97 270.81 33.04 o -4 1 2 242.60 249.23 25.45 o -3 1 2 181.43 235.07 21.24 o -2 1 2 211.21 217.16 18.34 o -1 1 2 10.38 107.13 15.57 o 0 1 2 564.83 630.21 71.93 o 1 1 2 486.10 589.97 43.57 o 2 1 2 1549.70 1628.87 58.17 o 3 1 2 187.44 148.34 26.71 o 4 1 2 390.74 445.38 39.84 o 5 1 2 53.12 110.17 76.30 o 6 1 2 194.93 208.30 41.68 o 7 1 2 976.89 781.93 74.95 o -8 2 2 21.22 -100.71 100.71 o -7 2 2 514.81 525.05 51.75 o -6 2 2 64.13 64.74 78.70 o -5 2 2 329.96 373.93 33.81 o -4 2 2 6756.06 6385.28 119.14 o -3 2 2 1782.07 1684.04 56.73 o -2 2 2 2047.74 1996.04 52.53 o -1 2 2 2661.42 2440.65 53.59 o 0 2 2 13463.78 11604.49 129.95 o 1 2 2 871.27 941.45 47.92 o 2 2 2 83.22 39.85 46.11 o 3 2 2 5037.23 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