#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207502.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_2207502_Fobs loop_ _publ_author_name 'Li, Sheng-Li' 'Wu, Jie-Ying' 'Tian, Yu-Peng' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; Bis(thiosemicarbazide)zinc(II) bis(maleate) dihydrate ; _journal_coeditor_code CI6703 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2701 _journal_page_last m2703 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.790 _cell_angle_gamma 90.000 _cell_length_a 13.0748 _cell_length_b 6.0256 _cell_length_c 14.4306 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file ci6703Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6703 C10 H24 N6 O12 S2 Zn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.52 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3940.22 2307.74 664.03 o 2 0 0 1952.24 1782.38 202.92 o 3 0 0 202.45 196.55 24.78 o 4 0 0 978.31 801.66 93.02 o 5 0 0 471.64 571.25 67.42 o 6 0 0 906.90 995.65 115.62 o 7 0 0 695.47 922.54 107.66 o 8 0 0 159.80 184.32 24.98 o 9 0 0 338.33 421.80 52.12 o 10 0 0 6.38 12.02 6.86 o 11 0 0 905.65 1000.03 118.22 o 12 0 0 4.89 5.01 5.78 o 13 0 0 1329.22 1439.49 138.83 o 14 0 0 921.19 863.56 103.63 o 15 0 0 602.34 695.13 85.98 o 1 1 0 441.99 252.22 104.96 o 2 1 0 906.14 889.76 45.06 o 3 1 0 3.30 13.18 4.16 o 4 1 0 4214.01 4726.11 312.54 o 5 1 0 9417.29 11087.35 731.76 o 6 1 0 394.82 467.14 39.69 o 7 1 0 300.61 367.02 31.81 o 8 1 0 493.01 676.24 57.03 o 9 1 0 1254.76 1455.22 119.21 o 10 1 0 539.95 570.12 48.82 o 11 1 0 274.48 295.21 27.47 o 12 1 0 19.77 19.93 8.71 o 13 1 0 21.05 21.83 6.39 o 14 1 0 26.52 33.60 6.79 o 15 1 0 5.33 4.53 4.77 o 0 2 0 1031.01 560.34 229.04 o 1 2 0 653.76 450.54 111.47 o 2 2 0 89.41 80.33 5.87 o 3 2 0 254.16 176.12 10.10 o 4 2 0 14073.04 17182.96 1134.00 o 5 2 0 2489.71 2686.33 137.40 o 6 2 0 2358.59 2665.97 153.11 o 7 2 0 1245.67 1302.15 75.60 o 8 2 0 695.30 823.40 55.74 o 9 2 0 2438.38 2735.74 221.12 o 10 2 0 1821.06 2087.93 169.96 o 11 2 0 30.55 27.80 6.63 o 12 2 0 70.74 75.71 10.67 o 13 2 0 213.20 237.47 23.99 o 14 2 0 52.72 46.47 7.73 o 1 3 0 58.93 64.60 6.81 o 2 3 0 24.34 23.20 2.90 o 3 3 0 36.03 26.51 2.52 o 4 3 0 121.29 107.24 9.19 o 5 3 0 6.75 9.01 3.15 o 6 3 0 4.52 4.84 3.02 o 7 3 0 4.85 2.96 3.11 o 8 3 0 56.70 60.73 7.01 o 9 3 0 21.67 19.92 4.90 o 10 3 0 31.90 34.17 7.22 o 11 3 0 346.44 339.36 31.21 o 12 3 0 105.74 108.46 13.52 o 13 3 0 21.41 20.58 7.77 o 0 4 0 2481.63 2130.06 373.30 o 1 4 0 217.69 191.74 34.12 o 2 4 0 66.36 64.42 6.71 o 3 4 0 1002.25 897.73 61.22 o 4 4 0 1449.48 1188.69 127.65 o 5 4 0 1816.55 1672.27 84.65 o 6 4 0 276.07 304.24 22.66 o 7 4 0 168.22 159.76 19.22 o 8 4 0 613.67 653.75 46.00 o 9 4 0 755.98 781.88 54.71 o 10 4 0 965.61 949.00 65.86 o 11 4 0 177.35 165.96 17.91 o 12 4 0 6.90 8.35 4.93 o 1 5 0 169.13 107.29 40.51 o 2 5 0 230.58 136.20 47.02 o 3 5 0 31.51 25.53 4.49 o 4 5 0 297.45 292.00 16.44 o 5 5 0 444.08 353.20 28.08 o 6 5 0 317.89 308.45 23.21 o 7 5 0 272.77 269.19 20.93 o 8 5 0 35.56 34.56 6.02 o 9 5 0 405.95 415.51 26.77 o 10 5 0 12.53 11.56 6.14 o 11 5 0 20.24 24.50 5.60 o 0 6 0 3508.07 3705.37 440.84 o 1 6 0 1773.21 459.30 865.16 o 2 6 0 287.04 189.72 64.98 o 3 6 0 77.88 62.81 20.36 o 4 6 0 396.46 380.37 20.87 o 5 6 0 79.86 76.07 5.90 o 6 6 0 28.26 27.77 3.94 o 7 6 0 18.39 24.98 4.78 o 8 6 0 5.55 3.36 3.66 o 1 7 0 99.21 104.97 13.74 o 2 7 0 97.86 106.45 13.51 o 3 7 0 94.05 111.61 14.13 o 4 7 0 136.46 153.80 25.07 o 5 7 0 399.25 427.68 39.44 o -15 1 1 109.16 96.60 12.70 o -14 1 1 137.27 129.01 15.11 o -13 1 1 138.17 147.35 16.33 o -12 1 1 200.40 210.62 21.03 o -11 1 1 836.20 915.67 76.59 o -10 1 1 309.80 298.47 27.02 o -9 1 1 655.69 693.09 58.07 o -8 1 1 241.01 261.00 23.68 o -7 1 1 5371.69 5940.08 475.04 o -6 1 1 959.03 974.26 66.07 o -5 1 1 5353.82 5978.26 395.55 o -4 1 1 742.29 776.62 52.69 o -3 1 1 8.20 8.60 1.54 o -2 1 1 1566.01 544.08 390.95 o -1 1 1 12460.08 11601.38 1365.66 o 0 1 1 128.29 93.62 4.89 o 1 1 1 4838.47 4359.85 171.56 o 2 1 1 5247.93 4805.18 348.44 o 3 1 1 4070.31 3980.41 227.03 o 4 1 1 9279.17 10389.39 676.29 o 5 1 1 2297.86 2608.08 171.03 o 6 1 1 1245.81 1300.07 124.27 o 7 1 1 1414.68 1582.88 104.75 o 8 1 1 3468.62 4008.53 262.51 o 9 1 1 240.15 278.97 20.73 o 10 1 1 69.49 91.44 8.84 o 11 1 1 6.47 6.94 4.67 o 12 1 1 584.48 682.04 47.87 o 13 1 1 91.64 110.01 11.48 o 14 1 1 34.05 44.37 19.05 o -14 2 1 7.42 8.24 5.90 o -13 2 1 39.50 39.37 8.30 o -12 2 1 537.94 546.81 47.58 o -11 2 1 107.93 113.26 12.97 o -10 2 1 0.93 6.66 4.64 o -9 2 1 11.65 17.34 5.26 o -8 2 1 460.22 438.82 31.30 o -7 2 1 5.46 11.97 3.42 o -6 2 1 233.04 231.46 17.30 o -5 2 1 191.30 223.03 16.56 o -4 2 1 196.20 233.18 14.29 o -3 2 1 858.57 712.50 97.38 o -2 2 1 1679.81 1909.66 109.63 o -1 2 1 569.41 634.37 37.19 o 0 2 1 591.74 576.43 41.16 o 1 2 1 1605.38 1449.23 95.97 o 2 2 1 3389.29 3162.07 143.72 o 3 2 1 509.79 562.68 38.74 o 4 2 1 134.21 128.98 10.30 o 5 2 1 144.51 207.16 11.76 o 6 2 1 1399.91 1570.17 90.83 o 7 2 1 369.94 498.36 37.84 o 8 2 1 57.48 57.89 7.92 o 9 2 1 856.32 1042.31 100.15 o 10 2 1 288.19 348.37 31.54 o 11 2 1 2.16 5.69 5.30 o 12 2 1 36.38 39.15 6.75 o 13 2 1 86.30 100.84 10.90 o 14 2 1 56.45 63.85 8.90 o -14 3 1 163.52 154.94 18.02 o -13 3 1 58.08 54.34 9.70 o -12 3 1 285.74 278.01 26.44 o -11 3 1 393.99 422.04 37.68 o -10 3 1 102.92 95.85 11.84 o -9 3 1 450.01 485.29 34.75 o -8 3 1 467.77 488.81 34.69 o -7 3 1 309.27 360.10 26.23 o -6 3 1 347.25 374.63 26.91 o -5 3 1 1625.72 1651.73 83.42 o -4 3 1 2963.10 2781.32 127.21 o -3 3 1 6281.14 236.98 2542.76 o -2 3 1 7469.63 7670.86 437.31 o -1 3 1 6697.70 6147.43 315.02 o 0 3 1 1109.44 1060.15 55.28 o 1 3 1 10.96 9.01 2.18 o 2 3 1 824.59 826.19 48.39 o 3 3 1 3023.59 2568.16 135.45 o 4 3 1 133.88 148.36 17.68 o 5 3 1 22.29 23.55 3.90 o 6 3 1 3.60 3.38 2.93 o 7 3 1 168.74 170.79 13.85 o 8 3 1 1119.69 1212.34 82.59 o 9 3 1 484.75 544.27 47.01 o 10 3 1 246.00 279.70 26.33 o 11 3 1 1140.09 1283.25 86.62 o 12 3 1 1401.98 1670.92 112.36 o 13 3 1 464.87 474.66 34.98 o -13 4 1 28.06 22.95 7.62 o -12 4 1 167.35 172.95 18.55 o -11 4 1 468.47 442.43 32.76 o -10 4 1 11.37 8.97 4.39 o -9 4 1 13.69 11.94 4.36 o -8 4 1 291.64 319.71 24.10 o -7 4 1 0.42 -0.15 2.62 o -6 4 1 486.60 447.61 24.12 o -5 4 1 461.08 450.45 24.17 o -4 4 1 74.88 76.11 7.23 o -3 4 1 143.84 106.99 29.75 o -2 4 1 186.11 182.97 10.84 o -1 4 1 37.15 39.65 3.67 o 0 4 1 497.96 510.14 27.67 o 1 4 1 11.72 19.94 2.67 o 2 4 1 2707.73 2707.04 138.20 o 3 4 1 625.11 591.09 54.93 o 4 4 1 1605.74 1446.23 69.57 o 5 4 1 345.14 361.73 26.30 o 6 4 1 103.20 100.99 13.87 o 7 4 1 772.89 775.87 53.95 o 8 4 1 5.75 9.27 3.69 o 9 4 1 626.82 611.32 37.54 o 10 4 1 203.89 222.80 18.15 o 11 4 1 70.37 75.10 8.87 o 12 4 1 4.59 1.54 4.46 o -11 5 1 353.62 310.04 24.28 o -10 5 1 370.67 411.65 30.97 o -9 5 1 470.34 493.19 35.91 o -8 5 1 394.94 416.94 30.65 o -7 5 1 1698.39 1866.28 161.54 o -6 5 1 1581.52 1496.99 76.28 o -5 5 1 1143.89 1145.44 58.76 o -4 5 1 13.71 7.58 3.98 o -3 5 1 16.67 14.73 3.23 o -2 5 1 74.52 68.88 6.06 o -1 5 1 15.41 17.63 2.72 o 0 5 1 76.19 82.51 6.54 o 1 5 1 108.31 112.83 12.49 o 2 5 1 954.52 915.13 48.71 o 3 5 1 870.36 872.77 55.80 o 4 5 1 2717.60 2562.14 189.97 o 5 5 1 1368.92 1253.40 80.25 o 6 5 1 504.70 524.33 32.20 o 7 5 1 455.78 497.26 31.04 o 8 5 1 1118.69 1162.05 68.62 o 9 5 1 545.33 551.35 34.31 o 10 5 1 2.71 0.31 3.32 o -9 6 1 13.88 12.06 5.03 o -8 6 1 111.26 98.36 8.74 o -7 6 1 8.34 7.35 4.35 o -6 6 1 287.09 268.75 15.77 o -5 6 1 143.24 110.53 28.85 o -4 6 1 286.93 277.74 22.63 o -3 6 1 38.02 34.68 4.24 o -2 6 1 29.36 31.56 5.11 o -1 6 1 11.96 13.47 3.55 o 0 6 1 10.60 9.37 3.48 o 1 6 1 333.66 334.87 21.61 o 2 6 1 0.18 0.42 2.48 o 3 6 1 415.26 449.57 21.85 o 4 6 1 364.85 386.95 19.73 o 5 6 1 9.14 11.03 3.03 o 6 6 1 23.68 29.85 5.09 o 7 6 1 28.77 32.72 5.98 o 8 6 1 111.12 106.11 11.04 o -5 7 1 104.16 91.51 8.50 o -4 7 1 162.95 181.32 13.14 o -3 7 1 70.14 59.11 9.11 o -2 7 1 481.98 463.11 47.27 o -1 7 1 1001.31 1168.71 162.70 o 0 7 1 288.72 302.89 23.61 o 1 7 1 415.81 415.13 31.00 o 2 7 1 171.52 191.20 19.07 o 3 7 1 157.42 133.51 17.06 o 4 7 1 120.25 110.73 15.86 o -15 0 2 94.28 63.37 12.87 o -14 0 2 1221.82 1176.63 139.07 o -13 0 2 223.30 207.45 29.36 o -12 0 2 777.08 691.10 82.95 o -11 0 2 42.68 49.25 11.48 o -10 0 2 48.25 63.28 12.20 o -9 0 2 208.68 224.07 29.30 o -8 0 2 70.03 107.97 16.72 o -6 0 2 6775.94 6759.02 764.08 o -5 0 2 937.41 914.86 105.93 o -4 0 2 1299.65 539.85 484.31 o -3 0 2 8248.11 9418.93 1005.99 o -2 0 2 8811.25 4053.92 2222.75 o 0 0 2 4439.09 4240.63 275.69 o 1 0 2 101.17 91.87 8.78 o 2 0 2 135.65 90.15 12.87 o 3 0 2 8661.00 5505.72 1232.53 o 4 0 2 109.22 45.75 21.73 o 5 0 2 2004.19 735.90 521.51 o 6 0 2 2341.41 734.91 699.98 o 7 0 2 373.94 169.72 149.18 o 8 0 2 96.68 66.80 27.49 o 9 0 2 4047.42 3950.14 534.05 o 10 0 2 610.97 684.10 57.87 o 11 0 2 2710.86 3582.85 289.11 o 12 0 2 402.88 441.00 39.15 o 13 0 2 499.26 560.45 69.95 o 14 0 2 192.74 195.32 28.99 o -15 1 2 173.56 149.88 16.72 o -14 1 2 9.65 8.14 5.69 o -13 1 2 319.32 318.18 29.56 o -12 1 2 108.57 85.00 10.53 o -11 1 2 168.85 153.05 15.90 o -10 1 2 24.92 27.77 8.87 o -9 1 2 0.31 4.88 6.13 o -8 1 2 79.85 82.47 13.76 o -7 1 2 35.50 35.46 4.57 o -6 1 2 1117.74 1135.70 76.54 o -5 1 2 15.61 19.00 3.74 o -4 1 2 188.87 187.46 11.93 o -3 1 2 7123.99 7232.20 328.47 o -2 1 2 848.57 751.72 38.87 o -1 1 2 160.96 146.10 8.42 o 0 1 2 3298.33 3332.25 173.19 o 1 1 2 0.15 7.90 1.52 o 2 1 2 400.57 402.18 23.74 o 3 1 2 2602.40 2491.83 206.20 o 4 1 2 107.68 139.25 9.28 o 5 1 2 211.23 270.14 20.91 o 6 1 2 766.55 846.99 49.26 o 7 1 2 708.69 868.21 50.74 o 8 1 2 466.01 542.47 32.62 o 9 1 2 0.52 -0.60 2.46 o 10 1 2 18.70 19.71 4.09 o 11 1 2 488.98 569.66 40.49 o 12 1 2 72.15 85.87 9.64 o 13 1 2 21.92 28.19 6.59 o 14 1 2 109.57 104.72 11.09 o -15 2 2 50.82 42.87 9.17 o -14 2 2 64.52 59.89 9.42 o -13 2 2 203.03 222.47 31.24 o -12 2 2 17.25 23.51 6.71 o -11 2 2 302.09 289.91 26.82 o -10 2 2 3278.12 3512.29 283.00 o -9 2 2 1081.78 1063.18 72.36 o -8 2 2 2506.20 2610.09 174.17 o -7 2 2 946.85 1017.30 69.03 o -6 2 2 928.21 954.94 65.32 o -5 2 2 451.03 439.40 21.19 o -4 2 2 1685.05 1429.49 124.37 o -3 2 2 374.57 368.39 27.37 o -2 2 2 140.40 159.40 10.27 o -1 2 2 888.72 821.90 43.05 o 0 2 2 5912.04 5575.17 316.80 o 1 2 2 5321.90 4585.20 208.20 o 2 2 2 1233.18 1189.22 78.31 o 3 2 2 3599.35 3539.50 163.88 o 4 2 2 1998.85 2001.85 102.80 o 5 2 2 3612.38 3663.69 186.84 o 6 2 2 763.12 782.50 45.64 o 7 2 2 4225.35 4984.83 282.24 o 8 2 2 205.57 215.91 16.78 o 9 2 2 4.15 8.25 4.13 o 10 2 2 307.94 382.47 28.29 o 11 2 2 19.06 21.54 5.54 o 12 2 2 36.34 36.26 6.77 o 13 2 2 121.80 149.02 14.18 o -14 3 2 15.02 17.77 7.40 o -13 3 2 108.80 92.33 12.17 o -12 3 2 0.89 -0.40 3.96 o -11 3 2 62.39 62.58 7.63 o -10 3 2 21.09 20.39 4.65 o -9 3 2 287.53 299.18 22.48 o -8 3 2 1.15 3.17 3.01 o -7 3 2 113.05 101.58 9.10 o -6 3 2 169.35 161.68 9.80 o -5 3 2 211.50 146.77 56.88 o -4 3 2 16.72 14.06 2.43 o -3 3 2 1960.20 2199.93 130.74 o -2 3 2 902.76 914.87 50.36 o -1 3 2 116.59 123.50 7.64 o 0 3 2 4236.72 4438.92 253.36 o 1 3 2 116.79 101.97 9.01 o 2 3 2 0.05 0.54 1.44 o 3 3 2 621.80 647.38 35.77 o 4 3 2 2.31 6.35 2.50 o 5 3 2 347.04 341.56 21.38 o 6 3 2 17.02 15.94 3.23 o 7 3 2 502.25 521.93 31.93 o 8 3 2 185.18 179.02 14.52 o 9 3 2 47.81 40.92 6.11 o 10 3 2 73.01 78.49 8.83 o 11 3 2 0.67 3.00 5.26 o 12 3 2 10.28 5.03 5.04 o 13 3 2 15.14 13.47 5.95 o -13 4 2 51.99 42.20 8.89 o -12 4 2 30.48 23.25 5.67 o -11 4 2 128.94 119.78 11.51 o -10 4 2 402.15 431.10 31.73 o -9 4 2 571.27 559.47 39.86 o -8 4 2 59.92 69.18 7.59 o -7 4 2 753.03 755.73 39.48 o -6 4 2 718.04 557.10 111.43 o -5 4 2 1663.46 1538.12 77.89 o -4 4 2 2164.20 2135.62 142.80 o -3 4 2 909.19 858.56 50.25 o -2 4 2 1122.81 1131.12 59.22 o -1 4 2 815.13 761.89 40.49 o 0 4 2 566.00 517.86 28.10 o 1 4 2 1382.75 1232.07 71.57 o 2 4 2 576.02 552.54 29.48 o 3 4 2 601.65 593.59 38.36 o 4 4 2 1109.64 1234.52 72.23 o 5 4 2 13.38 13.98 3.23 o 6 4 2 561.58 491.87 30.12 o 7 4 2 383.37 413.13 26.00 o 8 4 2 294.72 303.10 19.97 o 9 4 2 520.42 573.03 40.70 o 10 4 2 275.53 282.85 21.98 o 11 4 2 215.18 243.19 20.09 o 12 4 2 100.58 132.44 13.35 o -11 5 2 24.18 22.43 5.69 o -10 5 2 74.22 73.49 8.92 o -9 5 2 213.30 226.73 18.33 o -8 5 2 9.85 9.29 4.42 o -7 5 2 41.05 40.04 4.99 o -6 5 2 45.35 38.04 5.73 o -5 5 2 521.00 522.18 27.95 o -4 5 2 387.22 341.87 21.74 o -3 5 2 207.61 187.30 12.89 o -2 5 2 104.65 97.00 7.66 o -1 5 2 248.28 255.30 25.47 o 0 5 2 121.54 137.32 14.77 o 1 5 2 513.39 434.34 24.02 o 2 5 2 553.00 456.23 28.02 o 3 5 2 116.97 127.79 7.76 o 4 5 2 139.19 149.64 8.78 o 5 5 2 38.34 40.51 5.23 o 6 5 2 366.30 429.53 27.08 o 7 5 2 40.95 45.36 6.01 o 8 5 2 14.49 17.68 5.17 o 9 5 2 6.80 5.43 3.91 o 10 5 2 34.60 41.91 7.32 o -9 6 2 1.26 1.03 4.99 o -8 6 2 1.72 1.10 4.75 o -7 6 2 30.17 24.06 4.54 o -6 6 2 404.83 424.93 26.48 o -5 6 2 357.14 342.35 21.73 o -4 6 2 340.24 314.73 29.18 o -3 6 2 908.96 931.31 83.56 o -2 6 2 900.80 826.71 59.88 o -1 6 2 915.97 969.00 72.54 o 0 6 2 645.04 724.40 51.17 o 1 6 2 51.78 63.63 8.55 o 2 6 2 136.30 144.26 14.02 o 3 6 2 215.84 215.20 20.64 o 4 6 2 51.85 55.20 7.25 o 5 6 2 123.01 125.24 11.81 o 6 6 2 59.17 70.60 8.69 o 7 6 2 185.57 190.48 16.28 o 8 6 2 168.43 183.59 16.22 o -5 7 2 289.23 297.00 19.47 o -4 7 2 81.43 66.91 9.66 o -3 7 2 32.88 22.56 6.63 o -2 7 2 2.29 0.84 5.14 o 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