#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018915.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_2018915_Fobs loop_ _publ_author_name 'Fu, Wei-Wei' 'Chen, Man-Sheng' 'Liu, Yang' 'Zhang, Fu-Xing' _publ_section_title ; (4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium) trichlorido(thiourea-\kS)zinc(II) ; _journal_coeditor_code KY3022 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 384 _journal_page_last 387 _journal_volume 69 _journal_year 2013 _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 93.919 _cell_angle_gamma 90.000 _cell_length_a 15.3648 _cell_length_b 7.3374 _cell_length_c 26.7111 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file ky3022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 20120502E_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 645.06 _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 0 977.56 1157.43 33.07 o 4 0 0 2347.81 2283.87 66.14 o 6 0 0 1201.64 1248.94 22.20 o 8 0 0 1491.44 1332.14 23.01 o 10 0 0 44803.13 44147.21 402.70 o 12 0 0 18195.40 18023.86 201.76 o 14 0 0 1294.40 1365.18 44.42 o 16 0 0 7708.17 7775.23 101.30 o 18 0 0 206.87 215.70 17.19 o 1 1 0 4226.25 4788.40 54.67 o 3 1 0 5808.63 5820.14 77.73 o 5 1 0 16760.50 17670.71 140.21 o 7 1 0 7166.13 7735.32 59.65 o 9 1 0 23879.94 24142.33 169.04 o 11 1 0 12430.43 12437.15 89.58 o 13 1 0 18.28 21.78 6.14 o 15 1 0 5514.09 5671.44 54.27 o 17 1 0 2987.71 3062.03 38.27 o 19 1 0 8448.65 8636.65 83.49 o 0 2 0 19765.05 19738.29 179.44 o 2 2 0 35128.48 36956.32 275.94 o 4 2 0 259.60 227.36 6.62 o 6 2 0 8347.76 7898.51 61.96 o 8 2 0 5572.19 5425.29 40.07 o 10 2 0 264.15 283.35 7.90 o 12 2 0 1351.89 1364.90 23.49 o 14 2 0 785.24 791.64 21.98 o 16 2 0 949.07 866.27 23.87 o 18 2 0 927.04 896.88 29.24 o 1 3 0 561.80 515.43 7.85 o 3 3 0 2985.26 3044.56 23.66 o 5 3 0 335.81 259.79 4.86 o 7 3 0 7188.78 7437.18 47.06 o 9 3 0 28587.20 28584.05 195.83 o 11 3 0 1192.07 1175.04 14.14 o 13 3 0 183.81 215.41 11.01 o 15 3 0 5919.08 5936.39 65.22 o 17 3 0 23.33 2.64 12.44 o 0 4 0 140827.44 140380.03 978.28 o 2 4 0 30559.20 30642.29 162.66 o 4 4 0 1495.31 1598.49 13.24 o 6 4 0 10372.64 10430.90 59.14 o 8 4 0 252.81 267.14 7.83 o 10 4 0 36219.97 36341.24 230.87 o 12 4 0 3831.70 3907.21 34.66 o 14 4 0 1853.81 1763.38 28.58 o 16 4 0 5452.98 5300.84 63.45 o 1 5 0 730.77 732.96 13.89 o 3 5 0 1193.92 1222.84 13.75 o 5 5 0 241.85 250.49 7.02 o 7 5 0 5572.86 5695.90 42.50 o 9 5 0 5085.77 5103.63 41.29 o 11 5 0 12907.50 12976.26 99.91 o 13 5 0 10.04 -6.90 7.69 o 15 5 0 27.22 32.42 10.19 o 0 6 0 2326.06 2245.89 32.19 o 2 6 0 5972.82 5999.16 45.02 o 4 6 0 2334.32 2346.57 23.37 o 6 6 0 15789.71 15674.62 109.03 o 8 6 0 11527.73 11518.63 102.25 o 10 6 0 1019.40 1062.72 32.00 o 12 6 0 1893.64 2050.40 35.07 o 14 6 0 206.87 245.98 13.90 o 1 7 0 152.51 173.58 13.43 o 3 7 0 3454.04 3424.90 34.11 o 5 7 0 5168.69 5071.23 45.43 o 7 7 0 3276.51 3162.28 37.64 o 9 7 0 3545.03 3550.92 45.45 o 11 7 0 2748.51 2744.48 41.53 o 13 7 0 1190.55 1196.59 27.45 o 0 8 0 5014.01 4961.27 69.54 o 2 8 0 1508.44 1463.82 24.06 o 4 8 0 3488.73 3473.51 43.39 o 6 8 0 10145.33 10483.14 95.32 o 8 8 0 253.96 271.14 16.40 o 10 8 0 3714.87 3684.29 46.23 o 1 9 0 876.77 958.12 22.64 o 3 9 0 80.25 88.57 12.59 o 5 9 0 373.06 380.22 19.95 o -19 1 1 526.85 512.43 17.63 o -17 1 1 7099.69 7071.69 69.89 o -15 1 1 13730.91 14083.10 117.25 o -13 1 1 186.84 184.44 7.97 o -11 1 1 37.24 44.05 4.83 o -9 1 1 729.10 705.88 10.76 o -7 1 1 20160.59 20584.39 157.72 o -5 1 1 271.18 206.55 6.92 o -3 1 1 101907.89 102901.12 1261.98 o -1 1 1 1578.03 1759.51 21.85 o 1 1 1 16989.40 18211.59 182.55 o 3 1 1 37601.79 37914.24 379.28 o 5 1 1 5460.14 5558.01 45.07 o 7 1 1 18881.93 19221.85 148.30 o 9 1 1 130.89 111.71 4.94 o 11 1 1 7129.07 7198.33 56.47 o 13 1 1 3151.55 3151.28 33.26 o 15 1 1 3546.01 3529.53 37.61 o 17 1 1 8196.52 8333.68 76.04 o 19 1 1 3460.76 3550.01 47.03 o -18 2 1 4216.28 4276.57 52.31 o -16 2 1 10886.97 11079.24 107.77 o -14 2 1 267.87 291.55 9.43 o -12 2 1 23716.37 23791.26 159.22 o -10 2 1 17.94 15.56 5.81 o -8 2 1 71830.98 70711.93 427.47 o -6 2 1 29879.15 30013.96 204.65 o -4 2 1 58051.12 60226.89 406.29 o -2 2 1 8997.27 9200.85 68.76 o 0 2 1 24343.50 25411.67 165.29 o 2 2 1 416107.75 442802.06 5083.73 o 4 2 1 54537.42 53559.95 358.30 o 6 2 1 15960.53 16005.32 120.40 o 8 2 1 13879.26 14149.07 137.84 o 10 2 1 11640.19 12009.15 89.85 o 12 2 1 468.61 458.80 10.23 o 14 2 1 1196.74 1254.63 22.55 o 16 2 1 3065.67 3056.96 41.80 o 18 2 1 1043.84 1082.04 24.55 o -17 3 1 8310.09 8368.48 106.41 o -15 3 1 9200.21 9301.82 89.24 o -13 3 1 9069.47 9039.20 76.49 o -11 3 1 48.24 38.30 6.85 o -9 3 1 4534.31 4372.32 30.38 o -7 3 1 8340.45 8161.32 50.78 o -5 3 1 13923.13 15054.94 81.71 o -3 3 1 7335.27 7399.53 48.41 o -1 3 1 9150.53 9491.53 64.43 o 1 3 1 7661.10 8022.76 53.75 o 3 3 1 21424.23 22419.50 134.31 o 5 3 1 5497.16 6160.07 38.33 o 7 3 1 897.92 976.37 13.20 o 9 3 1 1066.40 954.83 21.28 o 11 3 1 19.86 18.80 5.05 o 13 3 1 14336.34 14376.44 120.91 o 15 3 1 1980.22 1987.55 32.14 o 17 3 1 10949.73 11263.75 120.62 o -16 4 1 1712.48 1775.49 32.53 o -14 4 1 140.64 142.43 9.85 o -12 4 1 785.28 763.26 12.73 o -10 4 1 10665.86 10792.71 74.83 o -8 4 1 38.79 64.15 4.90 o -6 4 1 4229.48 4219.52 28.13 o -4 4 1 6044.56 5567.91 35.78 o -2 4 1 14424.44 14413.50 85.54 o 0 4 1 3417.84 3359.74 23.04 o 2 4 1 112.10 132.82 4.95 o 4 4 1 18927.40 19857.25 106.88 o 6 4 1 8941.53 9133.87 53.68 o 8 4 1 5952.52 5796.24 39.65 o 10 4 1 13718.28 13821.45 90.02 o 12 4 1 1881.61 1881.21 22.65 o 14 4 1 25.42 36.47 8.79 o 16 4 1 18.56 15.77 11.35 o -15 5 1 1064.85 1097.23 26.86 o -13 5 1 9.78 7.26 8.09 o -11 5 1 12.94 5.81 7.61 o -9 5 1 24028.97 24254.40 167.46 o -7 5 1 287.40 309.83 10.33 o -5 5 1 15749.92 16227.82 94.11 o -3 5 1 2378.34 2361.66 22.79 o -1 5 1 1026.61 902.57 11.60 o 1 5 1 2387.90 2227.47 19.72 o 3 5 1 12342.33 12625.72 76.99 o 5 5 1 2965.11 2933.45 22.75 o 7 5 1 8403.11 8260.91 54.84 o 9 5 1 3858.39 3899.90 37.65 o 11 5 1 8355.16 8296.27 67.16 o 13 5 1 2203.55 2215.12 28.64 o 15 5 1 1378.47 1437.65 33.40 o -14 6 1 32.74 26.38 10.79 o -12 6 1 6756.91 6735.55 68.66 o -10 6 1 3220.51 3118.34 36.39 o -8 6 1 14769.48 14625.19 125.19 o -6 6 1 24731.63 24811.61 163.45 o -4 6 1 144.67 149.56 8.19 o -2 6 1 9532.83 9437.87 65.16 o 0 6 1 1072.36 1099.88 15.16 o 2 6 1 10638.88 10668.31 75.81 o 4 6 1 14223.32 14019.25 96.47 o 6 6 1 2521.22 2446.55 34.37 o 8 6 1 5974.65 5965.65 62.78 o 10 6 1 7334.70 7421.76 76.62 o 12 6 1 132.58 121.38 11.35 o 14 6 1 1328.25 1446.01 27.85 o -13 7 1 778.81 751.94 24.34 o -11 7 1 193.09 223.50 15.40 o -9 7 1 3557.59 3519.70 40.66 o -7 7 1 70.29 67.14 9.30 o -5 7 1 1727.48 1741.29 24.19 o -3 7 1 225.48 221.74 10.26 o -1 7 1 196.64 187.70 10.21 o 1 7 1 228.09 236.86 10.34 o 3 7 1 5899.86 5950.50 50.34 o 5 7 1 210.10 223.96 11.28 o 7 7 1 826.18 838.17 31.44 o 9 7 1 1.70 10.47 8.82 o 11 7 1 847.04 811.78 23.77 o -10 8 1 2520.05 2500.67 37.52 o -8 8 1 109.30 100.06 12.54 o -6 8 1 3295.80 3377.96 48.67 o -4 8 1 1264.93 1334.98 25.88 o -2 8 1 4688.10 4834.31 48.19 o 0 8 1 6403.52 6441.79 59.04 o 2 8 1 6.83 -9.48 8.78 o 4 8 1 708.10 752.08 18.73 o 6 8 1 203.69 210.84 16.22 o 8 8 1 1855.66 1781.71 37.78 o 10 8 1 1783.25 1845.83 35.87 o -5 9 1 454.82 465.36 20.17 o -3 9 1 681.83 694.67 21.72 o -1 9 1 176.32 186.25 13.04 o 1 9 1 803.28 853.92 24.33 o 3 9 1 3334.39 3317.95 48.12 o 5 9 1 43.82 42.35 13.19 o -18 0 2 10916.10 11326.57 142.30 o -16 0 2 567.00 549.68 22.32 o -14 0 2 31079.40 31248.50 343.21 o -12 0 2 26992.02 27108.86 296.82 o -10 0 2 22440.77 22691.42 247.40 o -8 0 2 30986.23 30873.81 365.91 o -6 0 2 30360.89 30525.46 358.82 o -4 0 2 1535.99 1620.96 27.28 o -2 0 2 162457.12 165704.17 3731.25 o 2 0 2 12207.64 13330.99 203.53 o 4 0 2 422.16 482.56 10.76 o 6 0 2 341.42 226.05 13.53 o 8 0 2 24155.73 24778.17 306.33 o 10 0 2 14636.24 15294.94 127.16 o 12 0 2 5475.60 5535.91 70.80 o 14 0 2 3779.64 3917.07 56.29 o 16 0 2 15001.72 15238.88 178.96 o 18 0 2 2058.25 2065.69 40.79 o -19 1 2 3506.98 3579.58 44.45 o -17 1 2 156.73 160.88 11.12 o -15 1 2 1479.27 1424.76 21.89 o -13 1 2 1680.14 1626.46 21.81 o -11 1 2 22099.52 21545.64 139.58 o -9 1 2 3467.27 3347.10 29.15 o -7 1 2 263.54 296.75 10.71 o -5 1 2 7816.18 8488.56 69.75 o -3 1 2 5366.07 5953.68 73.80 o -1 1 2 4206.61 4103.71 38.22 o 1 1 2 49357.69 50487.15 497.15 o 3 1 2 6258.32 6230.30 63.61 o 5 1 2 60404.67 60563.29 811.23 o 7 1 2 8409.21 7929.24 61.98 o 9 1 2 2409.93 2377.43 26.38 o 11 1 2 4059.17 4145.68 37.18 o 13 1 2 12013.19 12053.82 98.92 o 15 1 2 366.02 363.80 11.48 o 17 1 2 5042.94 5210.65 52.27 o 19 1 2 3915.43 4087.33 51.36 o -18 2 2 630.49 617.44 20.06 o -16 2 2 1476.94 1477.93 22.77 o -14 2 2 207.99 241.17 10.77 o -12 2 2 8.61 16.93 5.06 o -10 2 2 327.98 362.80 8.12 o -8 2 2 5680.37 5785.70 39.21 o -6 2 2 860.11 908.14 11.01 o -4 2 2 31.11 13.29 2.75 o -2 2 2 1124.44 1182.09 11.59 o 0 2 2 19742.42 21320.74 129.46 o 2 2 2 40162.09 41117.32 260.89 o 4 2 2 3029.64 3148.59 25.05 o 6 2 2 5998.85 6264.36 55.89 o 8 2 2 12966.31 13145.38 96.88 o 10 2 2 577.54 587.86 14.06 o 12 2 2 2303.47 2246.91 24.19 o 14 2 2 399.56 433.31 13.64 o 16 2 2 87.56 76.24 9.81 o 18 2 2 339.15 286.02 16.25 o -17 3 2 4931.90 4829.80 60.94 o -15 3 2 2503.90 2402.90 33.03 o -13 3 2 1636.24 1658.62 24.19 o -11 3 2 2255.76 2266.96 19.57 o -9 3 2 9466.87 9254.51 58.61 o -7 3 2 2313.97 2291.24 18.16 o -5 3 2 5236.08 5402.62 42.08 o -3 3 2 2625.80 2478.24 21.58 o -1 3 2 19086.01 19068.23 128.39 o 1 3 2 6398.37 6501.16 43.18 o 3 3 2 2674.65 2867.26 20.66 o 5 3 2 20621.36 21653.00 130.54 o 7 3 2 54368.98 54050.89 328.21 o 9 3 2 1330.70 1231.56 17.56 o 11 3 2 8552.11 8434.02 76.87 o 13 3 2 1895.58 1929.75 29.13 o 15 3 2 412.15 395.43 15.93 o 17 3 2 6829.08 6974.10 92.78 o -16 4 2 21.74 40.92 12.19 o -14 4 2 9645.23 9801.51 87.36 o -12 4 2 14851.87 14663.78 106.88 o -10 4 2 4888.95 4941.49 35.79 o -8 4 2 13218.60 13563.39 78.52 o -6 4 2 37.95 51.00 4.81 o -4 4 2 13578.97 13161.00 78.32 o -2 4 2 58234.70 59550.23 319.30 o 0 4 2 57.24 53.43 4.22 o 2 4 2 43614.25 44559.30 240.32 o 4 4 2 6945.96 7624.87 46.32 o 6 4 2 337.45 417.74 7.05 o 8 4 2 5492.08 5601.23 44.59 o 10 4 2 757.87 748.81 15.28 o 12 4 2 3365.58 3260.73 37.43 o 14 4 2 5091.31 5129.59 57.16 o 16 4 2 2204.67 2193.83 38.20 o -15 5 2 335.34 398.86 18.09 o -13 5 2 3480.78 3548.61 36.99 o -11 5 2 5603.48 5458.94 53.11 o -9 5 2 2006.69 1890.55 21.35 o -7 5 2 2867.54 2689.11 24.23 o -5 5 2 156.31 159.39 6.93 o -3 5 2 996.50 967.22 13.11 o -1 5 2 369.03 356.03 8.48 o 1 5 2 8607.61 8545.94 66.06 o 3 5 2 1121.67 1042.84 12.66 o 5 5 2 12329.21 12266.33 71.61 o 7 5 2 116.90 133.63 6.06 o 9 5 2 219.95 218.54 8.79 o 11 5 2 4292.85 4329.66 60.36 o 13 5 2 4355.17 4349.24 48.37 o 15 5 2 339.30 347.70 16.43 o -14 6 2 858.11 834.75 23.61 o -12 6 2 515.67 487.65 17.58 o -10 6 2 535.38 548.00 15.96 o -8 6 2 3860.56 3873.39 41.75 o -6 6 2 3720.34 3665.35 33.58 o -4 6 2 2018.72 1994.90 23.15 o -2 6 2 5701.36 5886.19 44.11 o 0 6 2 1788.22 1761.85 19.79 o 2 6 2 659.45 644.80 13.28 o 4 6 2 4197.12 4161.29 34.58 o 6 6 2 4385.21 4466.16 42.66 o 8 6 2 11480.16 11531.22 102.01 o 10 6 2 429.36 436.98 15.56 o 12 6 2 87.30 72.76 12.06 o 14 6 2 51.15 44.79 10.42 o -13 7 2 2247.26 2251.38 36.68 o -11 7 2 61.01 56.22 12.04 o -9 7 2 1547.66 1531.83 28.90 o -7 7 2 1514.91 1549.67 25.79 o -5 7 2 9595.71 9708.38 76.45 o -3 7 2 1396.97 1325.76 20.06 o -1 7 2 3267.95 3288.53 35.05 o 1 7 2 2038.59 2078.17 24.66 o 3 7 2 224.11 226.78 10.40 o 5 7 2 5282.69 5176.88 51.71 o 7 7 2 13038.52 13222.58 111.53 o 9 7 2 205.00 186.16 12.14 o 11 7 2 3712.00 3818.28 54.24 o -10 8 2 35.30 34.34 12.77 o -8 8 2 4986.89 5089.37 58.51 o -6 8 2 537.05 532.03 17.06 o -4 8 2 11925.36 11992.21 98.86 o -2 8 2 2188.50 2175.65 39.53 o 0 8 2 852.20 834.87 20.08 o 2 8 2 557.84 578.18 17.76 o 4 8 2 1239.81 1266.97 27.30 o 6 8 2 223.75 196.91 13.30 o 8 8 2 650.77 613.18 21.63 o 10 8 2 1762.65 1803.07 34.22 o -5 9 2 3011.68 3003.67 40.45 o -3 9 2 0.50 7.50 10.52 o -1 9 2 467.26 486.47 17.46 o 1 9 2 809.66 806.73 21.66 o 3 9 2 320.55 325.32 15.86 o 5 9 2 539.58 598.93 22.72 o -19 1 3 726.84 731.61 20.64 o -17 1 3 2904.94 2885.71 37.34 o -15 1 3 58.48 77.29 8.11 o -13 1 3 7057.62 6914.99 61.91 o -11 1 3 46189.14 46548.39 316.97 o -9 1 3 319.27 330.22 9.54 o -7 1 3 8697.25 8432.05 67.05 o -5 1 3 7507.71 7465.77 62.44 o -3 1 3 122.15 201.38 6.23 o -1 1 3 1393.07 1921.11 17.00 o 1 1 3 35590.37 37236.03 332.71 o 3 1 3 1282.71 1329.21 20.14 o 5 1 3 44359.97 45410.46 377.90 o 7 1 3 1399.85 1804.38 18.11 o 9 1 3 16505.63 15969.85 121.33 o 11 1 3 2063.28 2161.54 24.26 o 13 1 3 1.20 1.26 4.94 o 15 1 3 19002.15 19335.69 163.54 o 17 1 3 5955.94 6183.10 63.87 o 19 1 3 1579.59 1730.21 30.19 o -18 2 3 30.85 31.65 11.47 o -16 2 3 818.68 798.66 16.83 o -14 2 3 15185.07 15051.15 116.34 o -12 2 3 162.50 220.68 13.80 o -10 2 3 42055.91 41779.50 265.37 o -8 2 3 52.66 70.43 4.27 o -6 2 3 17426.10 17981.93 136.84 o -4 2 3 6507.62 6191.75 49.14 o -2 2 3 43566.49 44735.36 382.46 o 0 2 3 14078.19 14617.86 95.09 o 2 2 3 83.25 124.09 5.00 o 4 2 3 85.96 101.15 5.07 o 6 2 3 16211.76 15342.10 118.93 o 8 2 3 45408.91 46720.13 331.71 o 10 2 3 2013.33 1863.24 21.38 o 12 2 3 16230.09 16663.56 123.35 o 14 2 3 513.01 510.29 13.04 o 16 2 3 5.90 -0.66 8.06 o 18 2 3 11572.14 11712.43 122.96 o -17 3 3 570.41 613.89 17.68 o 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