#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012437.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_2012437_Fobs loop_ _publ_author_name 'Razak, Ibrahim Abdul' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Yamin, Bohari M.' 'Keat, Goh Wooi' _publ_section_title ; Diacetatobis(trimethylenethiourea)zinc(II) monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m31 _journal_page_last m33 _journal_volume 58 _journal_year 2002 _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 90.837 _cell_angle_gamma 90.000 _cell_length_a 8.7517 _cell_length_b 17.3654 _cell_length_c 13.0543 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file ln1123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LN1123R in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.94 _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 7320.79 6071.32 386.01 o 4 0 0 1285.25 1499.55 108.17 o 6 0 0 459.43 584.46 57.76 o 8 0 0 182.43 187.57 30.97 o 10 0 0 19.46 0.26 19.95 o 1 1 0 141.17 156.04 8.55 o 2 1 0 36442.53 40615.48 2000.37 o 3 1 0 4845.42 4336.53 215.07 o 4 1 0 7742.55 8385.26 468.60 o 5 1 0 151.64 145.45 13.24 o 6 1 0 43.08 45.26 8.08 o 7 1 0 2.36 3.03 7.56 o 8 1 0 543.15 569.37 42.49 o 9 1 0 8.78 -3.67 12.39 o 10 1 0 340.27 363.91 45.82 o 0 2 0 51175.53 54732.74 6903.69 o 1 2 0 3393.94 3213.60 139.49 o 2 2 0 8941.88 8046.19 396.25 o 3 2 0 1183.85 1147.59 58.95 o 4 2 0 2817.11 3112.30 154.95 o 5 2 0 1498.75 1609.49 90.25 o 6 2 0 1357.25 1511.24 85.21 o 7 2 0 79.32 79.50 13.08 o 8 2 0 271.53 290.58 26.88 o 9 2 0 34.06 34.90 19.23 o 10 2 0 22.77 15.09 18.99 o 1 3 0 6059.15 5611.55 300.90 o 2 3 0 469.81 422.87 21.13 o 3 3 0 838.88 779.11 40.86 o 4 3 0 14000.18 16752.79 897.67 o 5 3 0 697.54 760.67 45.08 o 6 3 0 769.84 786.63 47.16 o 7 3 0 47.19 49.90 11.53 o 8 3 0 973.17 1117.24 86.10 o 9 3 0 4.23 2.98 15.18 o 10 3 0 305.76 313.50 41.95 o 0 4 0 6804.84 6416.55 544.12 o 1 4 0 15655.52 16910.21 1004.72 o 2 4 0 86.47 90.26 8.01 o 3 4 0 454.75 450.00 25.59 o 4 4 0 1419.18 1469.66 81.63 o 5 4 0 528.42 550.58 33.94 o 6 4 0 2649.12 2745.06 151.51 o 7 4 0 57.93 54.21 14.46 o 8 4 0 398.67 443.05 41.60 o 9 4 0 97.88 114.67 27.85 o 10 4 0 3.87 -4.66 13.75 o 1 5 0 0.16 5.25 4.34 o 2 5 0 1456.00 1443.81 79.48 o 3 5 0 401.00 390.64 20.37 o 4 5 0 8646.42 9155.80 452.03 o 5 5 0 799.67 815.32 48.11 o 6 5 0 395.10 391.95 26.76 o 7 5 0 51.31 42.73 14.27 o 8 5 0 1871.17 1962.45 142.41 o 9 5 0 4.50 8.95 16.28 o 10 5 0 125.78 141.38 28.03 o 0 6 0 3958.91 3706.64 316.52 o 1 6 0 128.11 140.87 12.04 o 2 6 0 12636.08 15265.49 814.01 o 3 6 0 814.06 1104.33 57.60 o 4 6 0 12613.84 14748.79 730.51 o 5 6 0 51.90 45.98 8.41 o 6 6 0 257.75 246.02 21.86 o 7 6 0 9.46 13.82 12.22 o 8 6 0 489.00 486.78 54.37 o 9 6 0 8.02 7.62 16.99 o 1 7 0 579.98 601.56 44.65 o 2 7 0 3668.61 4029.79 218.03 o 3 7 0 23.09 26.20 5.79 o 4 7 0 5281.08 5974.92 298.11 o 5 7 0 35.03 30.27 8.19 o 6 7 0 5.40 -0.58 7.11 o 7 7 0 59.39 57.42 15.80 o 8 7 0 1410.96 1448.07 129.64 o 9 7 0 7.03 10.46 17.66 o 0 8 0 24478.41 31174.63 2633.19 o 1 8 0 432.29 555.11 41.83 o 2 8 0 2263.69 2352.31 129.11 o 3 8 0 838.10 987.29 51.64 o 4 8 0 5786.93 6687.45 364.40 o 5 8 0 0.59 -2.05 6.91 o 6 8 0 73.74 76.79 12.37 o 7 8 0 19.05 15.57 10.47 o 8 8 0 507.68 448.70 59.77 o 9 8 0 73.50 55.65 15.24 o 1 9 0 3.99 0.49 5.70 o 2 9 0 3783.32 3881.36 267.67 o 3 9 0 212.76 207.15 13.65 o 4 9 0 2370.53 2525.92 155.77 o 5 9 0 2.53 -0.04 6.63 o 6 9 0 567.05 575.87 41.59 o 7 9 0 85.71 87.09 16.88 o 8 9 0 766.57 642.66 54.02 o 9 9 0 1.18 8.28 20.79 o 0 10 0 4594.35 4987.39 573.67 o 1 10 0 968.08 1043.60 75.47 o 2 10 0 1354.70 1450.29 103.24 o 3 10 0 1387.28 1496.66 93.13 o 4 10 0 1434.25 1652.30 118.97 o 5 10 0 996.68 1135.03 85.09 o 6 10 0 426.83 416.12 37.37 o 7 10 0 65.97 64.07 17.29 o 8 10 0 175.12 174.95 23.83 o 9 10 0 41.88 27.77 13.95 o 1 11 0 20.87 26.59 9.10 o 2 11 0 1089.76 1254.50 119.34 o 3 11 0 0.76 2.43 8.66 o 4 11 0 3900.65 4264.84 295.45 o 5 11 0 0.80 6.95 12.59 o 6 11 0 176.71 174.29 27.53 o 7 11 0 122.13 137.61 29.64 o 8 11 0 176.60 163.72 24.13 o 0 12 0 7700.31 6594.78 756.70 o 1 12 0 666.78 647.69 58.83 o 2 12 0 42.35 39.78 11.88 o 3 12 0 291.23 288.05 27.36 o 4 12 0 336.70 325.80 30.85 o 5 12 0 157.28 147.28 24.48 o 6 12 0 396.92 469.69 52.18 o 7 12 0 88.46 90.30 23.16 o 8 12 0 53.66 52.56 21.48 o 1 13 0 283.85 282.10 31.16 o 2 13 0 378.43 379.23 39.15 o 3 13 0 436.09 536.72 52.74 o 4 13 0 1654.41 1726.41 148.33 o 5 13 0 19.82 18.83 15.10 o 6 13 0 41.75 35.55 17.80 o 7 13 0 101.64 142.98 30.08 o 8 13 0 225.87 232.97 36.28 o 0 14 0 7551.62 7549.06 867.03 o 1 14 0 1264.06 1250.74 108.60 o 2 14 0 77.97 91.37 18.58 o 3 14 0 545.42 548.14 80.94 o 4 14 0 5.26 4.33 12.51 o 5 14 0 7.63 2.68 13.48 o 6 14 0 430.32 448.44 50.46 o 7 14 0 10.26 9.45 15.56 o 1 15 0 173.67 186.00 25.22 o 2 15 0 9.46 12.71 13.84 o 3 15 0 510.62 539.94 54.19 o 4 15 0 1373.74 1467.93 129.18 o 5 15 0 7.86 3.61 15.39 o 6 15 0 0.23 -1.03 14.24 o 7 15 0 51.47 66.71 22.82 o 0 16 0 1233.93 1055.15 131.89 o 1 16 0 129.53 130.68 22.20 o 2 16 0 83.32 89.71 20.18 o 3 16 0 69.80 69.91 19.75 o 4 16 0 111.29 105.09 25.21 o 5 16 0 0.83 1.94 13.94 o 6 16 0 322.74 351.31 45.41 o 1 17 0 5.98 8.35 12.42 o 2 17 0 401.89 414.19 45.57 o 3 17 0 1.59 -1.33 14.03 o 4 17 0 420.51 425.50 47.98 o 5 17 0 13.73 16.93 18.84 o 0 18 0 1963.99 1736.78 211.44 o 1 18 0 554.56 541.33 55.59 o 2 18 0 5.41 8.63 16.79 o 3 18 0 25.64 14.25 17.10 o 4 18 0 250.80 235.31 35.36 o 5 18 0 95.46 70.50 23.62 o 1 19 0 129.34 135.66 26.03 o 2 19 0 497.62 439.35 48.71 o 3 19 0 9.19 6.91 17.30 o 4 19 0 364.35 390.66 48.94 o 0 20 0 532.99 487.62 76.13 o 1 20 0 340.70 302.11 37.75 o 2 20 0 366.10 360.44 43.32 o -9 0 1 582.41 590.57 64.23 o -7 0 1 350.38 365.06 42.59 o -5 0 1 1648.96 957.13 617.65 o -3 0 1 1431.30 731.50 656.18 o -1 0 1 21009.86 24264.68 1632.03 o 1 0 1 34849.48 32122.65 3647.88 o 3 0 1 23688.45 29159.27 2031.60 o 5 0 1 2230.42 2244.82 162.23 o 7 0 1 91.61 116.55 31.16 o 9 0 1 207.59 182.44 42.72 o -10 1 1 10.55 13.22 19.28 o -9 1 1 498.68 487.58 44.71 o -8 1 1 3.15 3.14 8.56 o -7 1 1 328.03 340.31 30.84 o -6 1 1 82.98 101.83 13.52 o -5 1 1 8392.47 9889.06 589.47 o -4 1 1 1546.53 1763.20 194.34 o -3 1 1 61.14 102.14 39.29 o -2 1 1 4093.29 3828.17 228.60 o -1 1 1 586.67 454.14 49.70 o 0 1 1 852.76 655.78 30.29 o 1 1 1 5194.14 2997.73 1158.45 o 2 1 1 59.98 58.37 7.34 o 3 1 1 15372.44 15882.04 776.96 o 4 1 1 1343.51 1167.72 96.74 o 5 1 1 2068.16 1339.42 381.12 o 6 1 1 331.06 303.78 22.97 o 7 1 1 2750.59 2885.79 242.51 o 8 1 1 1.27 2.22 11.77 o 9 1 1 298.47 301.63 39.01 o 10 1 1 0.09 -3.87 14.26 o -10 2 1 3.26 6.95 13.18 o -9 2 1 384.01 388.72 38.79 o -8 2 1 12.27 5.46 9.44 o -7 2 1 370.98 416.39 32.49 o -6 2 1 22.65 16.05 8.46 o -5 2 1 2305.36 2504.27 153.39 o -4 2 1 80.86 90.64 10.92 o -3 2 1 9.21 8.00 4.80 o -2 2 1 28705.58 35924.09 1920.88 o -1 2 1 10065.30 7996.63 671.20 o 0 2 1 2203.93 1656.78 81.47 o 1 2 1 11586.01 9937.30 808.14 o 2 2 1 383.48 387.78 25.80 o 3 2 1 2664.23 2583.23 174.79 o 4 2 1 1215.91 1179.22 60.98 o 5 2 1 5174.34 5211.00 283.46 o 6 2 1 11.07 14.01 6.15 o 7 2 1 412.36 447.10 38.30 o 8 2 1 0.45 4.89 12.15 o 9 2 1 83.42 63.73 21.63 o 10 2 1 70.02 53.42 20.96 o -10 3 1 23.08 23.57 22.20 o -9 3 1 763.06 790.53 65.41 o -8 3 1 1.45 -0.21 18.99 o -7 3 1 2.63 -0.99 7.70 o -6 3 1 694.36 650.51 45.18 o -5 3 1 8400.93 9232.69 550.92 o -4 3 1 6652.09 7864.31 468.46 o -3 3 1 5909.53 6108.89 363.43 o -2 3 1 6559.03 6237.71 308.36 o -1 3 1 5110.66 2680.56 775.54 o 0 3 1 1009.58 489.56 195.21 o 1 3 1 14.09 22.57 3.08 o 2 3 1 1569.53 1654.65 100.47 o 3 3 1 2544.53 2565.27 213.61 o 4 3 1 52.50 38.07 7.78 o 5 3 1 4306.62 4439.28 242.07 o 6 3 1 240.93 266.55 25.63 o 7 3 1 1682.18 1728.35 125.16 o 8 3 1 1.80 5.16 13.38 o 9 3 1 723.77 692.17 70.20 o 10 3 1 15.16 14.34 16.11 o -10 4 1 48.03 60.38 23.76 o -9 4 1 250.05 265.57 32.09 o -8 4 1 48.26 57.93 17.13 o -7 4 1 911.86 990.19 66.21 o -6 4 1 7.32 13.88 9.08 o -5 4 1 1714.65 2004.95 124.29 o -4 4 1 366.53 374.56 31.25 o -3 4 1 316.49 358.60 25.05 o -2 4 1 903.85 870.65 44.99 o -1 4 1 10750.11 8463.86 690.98 o 0 4 1 495.75 369.39 78.22 o 1 4 1 3526.89 3068.12 166.02 o 2 4 1 6580.30 7468.04 448.06 o 3 4 1 915.92 928.93 71.48 o 4 4 1 921.93 1044.51 66.26 o 5 4 1 2437.67 2457.68 150.60 o 6 4 1 200.05 208.70 22.32 o 7 4 1 572.88 554.02 46.41 o 8 4 1 194.91 207.74 31.34 o 9 4 1 41.53 38.06 19.18 o 10 4 1 73.60 56.46 23.03 o -10 5 1 5.36 0.90 16.37 o -9 5 1 1084.60 1193.63 93.48 o -8 5 1 0.18 -3.35 10.83 o -7 5 1 155.57 158.45 21.05 o -6 5 1 288.45 358.60 28.31 o -5 5 1 5446.11 6089.16 365.23 o -4 5 1 606.65 791.47 51.64 o -3 5 1 6329.53 6900.38 372.69 o -2 5 1 442.59 442.70 29.88 o -1 5 1 161.23 137.64 11.11 o 0 5 1 3191.69 2867.96 172.16 o 1 5 1 932.34 950.24 52.89 o 2 5 1 8402.34 9551.35 648.54 o 3 5 1 7446.09 9223.85 568.84 o 4 5 1 116.27 124.81 11.81 o 5 5 1 586.04 616.16 48.68 o 6 5 1 526.76 603.00 49.05 o 7 5 1 509.51 496.68 42.27 o 8 5 1 189.87 199.87 31.65 o 9 5 1 810.32 750.37 74.85 o 10 5 1 10.25 11.85 17.87 o -9 6 1 349.30 369.09 39.56 o -8 6 1 129.49 118.16 21.41 o -7 6 1 892.00 1065.77 82.18 o -6 6 1 140.13 151.76 20.38 o -5 6 1 486.49 555.52 38.77 o -4 6 1 996.01 1063.15 55.84 o -3 6 1 735.56 825.75 47.81 o -2 6 1 8709.88 9252.53 496.37 o -1 6 1 16304.89 12423.69 1367.62 o 0 6 1 523.21 529.38 34.41 o 1 6 1 13227.65 13495.84 912.51 o 2 6 1 1368.44 1732.22 129.44 o 3 6 1 2109.19 2621.66 160.90 o 4 6 1 1384.06 1617.55 101.60 o 5 6 1 1408.05 1723.28 125.42 o 6 6 1 299.86 294.02 28.67 o 7 6 1 11.89 2.20 8.64 o 8 6 1 43.03 29.90 18.20 o 9 6 1 74.59 59.95 22.69 o -9 7 1 892.31 945.22 76.78 o -8 7 1 3.71 9.89 12.84 o -7 7 1 105.12 121.94 20.05 o -6 7 1 282.93 349.32 48.41 o -5 7 1 1362.81 1615.51 91.59 o -4 7 1 304.88 382.68 25.16 o -3 7 1 2118.22 2237.60 136.09 o -2 7 1 1530.65 1773.26 97.79 o -1 7 1 177.24 125.78 35.87 o 0 7 1 80.67 95.16 10.59 o 1 7 1 380.11 362.46 28.53 o 2 7 1 702.67 807.95 58.41 o 3 7 1 12749.68 15312.72 1041.25 o 4 7 1 11.66 8.61 7.63 o 5 7 1 343.99 456.32 38.63 o 6 7 1 14.23 14.12 8.45 o 7 7 1 749.10 829.77 57.71 o 8 7 1 45.38 44.93 16.17 o 9 7 1 619.04 678.04 70.75 o -9 8 1 92.64 71.03 16.56 o -8 8 1 15.85 15.14 11.70 o -7 8 1 498.09 514.02 39.19 o -6 8 1 6.40 3.14 10.44 o -5 8 1 280.49 319.28 29.82 o -4 8 1 678.64 836.31 49.43 o -3 8 1 743.22 793.01 51.20 o -2 8 1 511.31 565.65 33.60 o -1 8 1 14262.55 13121.94 1002.43 o 0 8 1 1949.60 2357.85 143.47 o 1 8 1 11721.26 13427.84 910.14 o 2 8 1 223.21 321.68 26.85 o 3 8 1 1423.87 1705.53 121.13 o 4 8 1 157.16 181.52 20.15 o 5 8 1 1490.80 1649.51 104.22 o 6 8 1 80.21 91.14 13.13 o 7 8 1 234.72 232.59 22.79 o 8 8 1 67.97 63.64 12.92 o 9 8 1 22.23 16.24 11.71 o -9 9 1 379.95 360.38 36.62 o -8 9 1 106.97 112.75 18.10 o -7 9 1 9.22 4.68 9.43 o -6 9 1 78.83 84.85 13.94 o -5 9 1 1333.54 1461.28 93.76 o -4 9 1 161.08 186.24 16.53 o -3 9 1 2499.99 2524.39 153.56 o -2 9 1 3364.73 3870.25 210.22 o -1 9 1 1206.09 1186.21 74.29 o 0 9 1 1504.39 1556.36 109.91 o 1 9 1 85.21 81.46 11.62 o 2 9 1 490.07 542.75 42.21 o 3 9 1 12292.04 15092.96 1025.14 o 4 9 1 28.68 32.99 11.18 o 5 9 1 645.42 768.83 52.84 o 6 9 1 72.90 76.14 12.96 o 7 9 1 348.73 303.35 26.55 o 8 9 1 1.80 -0.27 10.01 o 9 9 1 555.25 485.12 46.19 o -9 10 1 7.99 1.38 15.18 o -8 10 1 8.20 -0.79 13.55 o -7 10 1 181.12 213.38 23.84 o -6 10 1 60.75 71.30 14.00 o -5 10 1 462.01 453.81 39.27 o -4 10 1 38.25 40.54 12.21 o -3 10 1 134.21 164.06 15.15 o -2 10 1 75.76 81.44 9.91 o -1 10 1 6924.75 6744.52 404.55 o 0 10 1 2323.73 2743.88 190.46 o 1 10 1 1232.11 1357.69 97.08 o 2 10 1 4.81 10.27 10.55 o 3 10 1 135.01 120.55 16.12 o 4 10 1 93.63 113.60 16.99 o 5 10 1 2077.74 2396.17 169.92 o 6 10 1 112.84 123.06 18.77 o 7 10 1 795.75 932.91 64.85 o 8 10 1 16.35 22.40 14.56 o 9 10 1 9.43 4.56 15.99 o -8 11 1 83.33 82.25 19.56 o -7 11 1 18.88 18.36 13.53 o -6 11 1 21.31 16.64 13.21 o -5 11 1 1229.62 1335.80 99.12 o -4 11 1 38.70 32.98 11.61 o -3 11 1 2584.12 2814.63 171.52 o -2 11 1 920.36 877.48 56.50 o -1 11 1 32.93 36.22 9.57 o 0 11 1 1460.98 1468.48 104.45 o 1 11 1 922.90 951.50 70.02 o 2 11 1 433.03 461.28 37.78 o 3 11 1 2204.29 2525.33 177.66 o 4 11 1 663.33 729.89 57.19 o 5 11 1 2136.46 2562.59 182.11 o 6 11 1 0.10 -2.73 8.67 o 7 11 1 354.40 368.47 36.15 o 8 11 1 28.38 31.61 14.97 o -8 12 1 0.07 5.37 15.94 o -7 12 1 25.82 33.37 17.55 o -6 12 1 68.42 59.48 21.55 o -5 12 1 391.60 414.77 37.89 o -4 12 1 278.91 238.40 24.40 o -3 12 1 15.20 16.47 9.67 o -2 12 1 460.62 476.99 37.85 o -1 12 1 7098.91 7329.77 501.73 o 0 12 1 273.00 288.22 26.24 o 1 12 1 1242.04 1188.57 86.36 o 2 12 1 794.27 855.59 64.48 o 3 12 1 770.13 751.82 58.02 o 4 12 1 160.00 151.47 19.70 o 5 12 1 447.33 484.76 42.64 o 6 12 1 0.05 2.18 12.42 o 7 12 1 441.62 452.06 63.97 o 8 12 1 0.75 5.24 15.59 o -8 13 1 0.01 -2.29 23.65 o -7 13 1 63.99 83.93 24.70 o -6 13 1 0.02 -4.02 12.46 o -5 13 1 1544.83 1548.64 135.24 o -4 13 1 161.13 179.01 26.27 o -3 13 1 465.09 457.05 45.74 o -2 13 1 472.63 451.91 44.82 o -1 13 1 121.37 130.80 19.93 o 0 13 1 1103.66 1086.88 79.97 o 1 13 1 613.98 608.04 48.15 o 2 13 1 260.24 255.04 25.39 o 3 13 1 1652.14 1667.26 120.31 o 4 13 1 250.40 253.19 26.87 o 5 13 1 1256.71 1377.65 102.64 o 6 13 1 179.73 200.49 26.60 o 7 13 1 417.33 453.97 52.58 o 8 13 1 11.90 12.59 17.96 o -7 14 1 105.49 99.77 25.66 o -6 14 1 83.69 92.64 23.59 o -5 14 1 379.81 424.35 47.56 o -4 14 1 13.56 10.03 13.96 o -3 14 1 17.58 11.62 12.13 o -2 14 1 105.86 103.41 19.75 o -1 14 1 2538.48 2449.67 204.16 o 0 14 1 493.02 460.58 38.70 o 1 14 1 3171.94 3224.69 225.27 o 2 14 1 167.50 159.55 19.96 o 3 14 1 212.86 217.09 24.59 o 4 14 1 1.87 0.15 11.29 o 5 14 1 219.43 224.64 27.50 o 6 14 1 1.35 -5.06 12.54 o 7 14 1 81.83 82.62 25.17 o -7 15 1 33.83 35.97 21.46 o -6 15 1 42.74 38.98 21.07 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