#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013606.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_2013606_Fobs loop_ _publ_author_name 'Marek, Jarom\'ir' 'Kopel, Pavel' 'Tr\'avn\'i\N,N'-Bis(3-aminopropyl)ethylenediamine-\k^4^N,N',N'',N'''](trithiocyanurato-\k^2^N,S)zinc(II) ethanol solvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m558 _journal_page_last m560 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.592 _cell_angle_beta 102.316 _cell_angle_gamma 112.167 _cell_length_a 9.0791 _cell_length_b 11.0455 _cell_length_c 11.3580 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7470 _[local]_cod_data_source_file gd1284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tr_10 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.63 _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' 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 1361.05 1601.23 28.87 o 3 0 0 4.48 14.26 0.59 o 4 0 0 1.05 6.35 1.99 o 5 0 0 1931.19 1823.10 59.52 o 6 0 0 126.21 121.84 5.90 o 7 0 0 1468.63 1370.95 26.28 o 8 0 0 182.26 179.22 3.31 o 9 0 0 164.94 156.67 2.66 o 10 0 0 82.58 73.44 2.24 o -10 1 0 97.60 97.65 2.38 o -9 1 0 125.96 111.34 2.24 o -8 1 0 1278.67 1286.20 6.09 o -7 1 0 473.99 466.29 9.30 o -6 1 0 1732.39 1607.04 40.05 o -5 1 0 134.59 168.75 1.75 o -4 1 0 135.12 127.63 2.86 o -3 1 0 13562.24 13751.67 3.19 o -2 1 0 36.95 55.95 2.16 o -1 1 0 523.18 537.30 3.19 o 1 1 0 142.58 182.23 1.24 o 2 1 0 10.92 38.03 1.11 o 3 1 0 988.72 989.60 26.22 o 4 1 0 915.09 920.79 9.63 o 5 1 0 1193.31 1099.66 43.97 o 6 1 0 1037.26 982.56 40.11 o 7 1 0 1078.17 1068.02 46.32 o 8 1 0 34.31 31.84 1.42 o 9 1 0 104.20 102.12 2.61 o 10 1 0 9.02 6.06 1.03 o -11 2 0 638.37 650.97 5.55 o -10 2 0 807.87 798.00 5.69 o -9 2 0 1070.52 1076.10 14.37 o -8 2 0 52.22 54.51 1.57 o -7 2 0 4.12 6.90 3.21 o -6 2 0 814.83 774.94 3.87 o -5 2 0 84.20 79.21 2.49 o -4 2 0 1508.95 1624.02 23.82 o -3 2 0 697.74 720.58 41.51 o -2 2 0 376.99 355.53 4.06 o -1 2 0 12265.00 12336.50 3.19 o 0 2 0 9439.21 9387.33 3.19 o 1 2 0 86.77 100.30 3.36 o 2 2 0 69.23 68.25 1.38 o 3 2 0 8.53 3.37 0.41 o 4 2 0 838.97 809.44 4.52 o 5 2 0 174.75 185.81 3.13 o 6 2 0 2244.12 2128.71 112.34 o 7 2 0 244.75 234.61 12.23 o 8 2 0 353.51 337.96 7.71 o 9 2 0 3.22 2.08 0.92 o 10 2 0 3.55 2.03 1.54 o -11 3 0 74.95 77.07 4.36 o -10 3 0 753.30 749.01 27.43 o -9 3 0 22.99 24.69 1.30 o -8 3 0 12.34 6.96 0.91 o -7 3 0 374.75 360.00 4.35 o -6 3 0 193.65 154.10 2.65 o -5 3 0 54.41 42.51 1.46 o -4 3 0 2815.33 3103.58 21.01 o -3 3 0 1663.55 1712.04 20.66 o -2 3 0 1484.99 1619.51 23.14 o -1 3 0 4319.89 4396.47 58.40 o 0 3 0 10465.74 11035.01 218.65 o 1 3 0 716.69 778.63 6.62 o 2 3 0 1108.81 1155.61 24.13 o 3 3 0 5846.26 6228.26 124.49 o 4 3 0 1976.17 2084.32 8.94 o 5 3 0 1199.57 1170.21 7.45 o 6 3 0 28.10 27.43 1.89 o 7 3 0 50.40 47.52 4.85 o 8 3 0 466.39 432.75 21.11 o 9 3 0 140.76 135.81 3.52 o -11 4 0 151.99 153.02 3.43 o -10 4 0 496.41 484.50 6.66 o -9 4 0 53.48 46.69 2.23 o -8 4 0 219.90 197.64 3.73 o -7 4 0 352.27 345.53 4.27 o -6 4 0 401.25 410.51 22.02 o -5 4 0 749.66 793.41 13.77 o -4 4 0 3785.51 4189.56 34.51 o -3 4 0 11765.90 12388.04 66.33 o -2 4 0 1055.39 1066.38 2.50 o -1 4 0 365.83 503.55 11.72 o 0 4 0 941.59 953.76 11.09 o 1 4 0 378.94 381.29 1.96 o 2 4 0 983.88 1067.29 20.94 o 3 4 0 112.91 93.17 4.38 o 4 4 0 4460.46 4898.10 14.61 o 5 4 0 537.40 553.99 5.56 o 6 4 0 37.59 36.51 2.13 o 7 4 0 512.68 489.98 38.80 o 8 4 0 275.97 258.09 16.14 o -11 5 0 866.57 945.06 9.48 o -10 5 0 289.95 283.86 3.38 o -9 5 0 121.65 118.70 3.27 o -8 5 0 692.72 694.70 6.51 o -7 5 0 530.90 550.70 5.27 o -6 5 0 3141.78 3268.28 32.84 o -5 5 0 54.56 64.81 1.68 o -4 5 0 136.04 86.78 0.75 o -3 5 0 1805.01 1872.96 13.80 o -2 5 0 239.84 318.71 8.06 o -1 5 0 83.05 74.35 2.73 o 0 5 0 1187.49 1036.65 28.69 o 1 5 0 6003.10 6444.53 21.12 o 2 5 0 1195.22 1265.89 44.85 o 3 5 0 172.28 186.07 6.75 o 4 5 0 1623.60 1721.24 9.37 o 5 5 0 79.54 78.40 2.59 o 6 5 0 86.88 87.96 3.02 o 7 5 0 120.46 119.78 3.89 o 8 5 0 0.91 3.05 1.70 o -11 6 0 56.38 50.80 2.92 o -10 6 0 53.28 48.23 2.59 o -9 6 0 794.40 821.77 7.72 o -8 6 0 8.59 10.86 1.38 o -7 6 0 338.22 351.96 4.38 o -6 6 0 2.81 2.11 0.59 o -5 6 0 519.23 498.51 5.43 o -4 6 0 843.73 824.48 5.32 o -3 6 0 1639.62 1714.14 35.84 o -2 6 0 1723.69 1699.83 24.87 o -1 6 0 282.24 207.22 3.79 o 0 6 0 263.23 243.23 4.08 o 1 6 0 274.39 292.38 3.58 o 2 6 0 50.29 53.26 3.77 o 3 6 0 3704.72 4014.02 14.07 o 4 6 0 644.97 693.16 6.43 o 5 6 0 30.80 33.00 2.00 o 6 6 0 230.78 242.06 4.94 o 7 6 0 700.50 675.07 8.16 o -11 7 0 77.00 78.43 3.29 o -10 7 0 451.37 468.03 6.35 o -9 7 0 495.03 471.22 5.94 o -8 7 0 515.69 532.69 5.86 o -7 7 0 997.86 1016.44 7.35 o -6 7 0 212.62 193.59 3.24 o -5 7 0 144.16 145.22 4.06 o -4 7 0 33.24 38.31 1.46 o -3 7 0 512.75 534.19 13.27 o -2 7 0 39.02 53.36 0.83 o -1 7 0 327.34 303.97 2.45 o 0 7 0 5970.76 6275.55 78.98 o 1 7 0 63.85 84.28 1.88 o 2 7 0 742.23 821.26 6.48 o 3 7 0 12.05 8.18 1.89 o 4 7 0 206.06 202.44 3.94 o 5 7 0 902.09 905.38 8.37 o 6 7 0 0.45 0.32 2.38 o -11 8 0 14.21 13.58 2.11 o -10 8 0 60.72 59.25 2.84 o -9 8 0 6.72 5.81 1.43 o -8 8 0 251.71 254.43 4.35 o -7 8 0 104.53 115.40 2.94 o -6 8 0 1105.25 1079.63 7.37 o -5 8 0 184.04 174.59 5.44 o -4 8 0 170.08 199.39 8.63 o -3 8 0 5495.76 6000.72 60.47 o -2 8 0 2098.88 2146.52 43.49 o -1 8 0 4.20 5.54 1.19 o 0 8 0 187.22 180.08 4.36 o 1 8 0 435.74 476.43 5.02 o 2 8 0 327.97 359.63 4.83 o 3 8 0 627.65 643.82 6.75 o 4 8 0 1112.43 1073.96 8.89 o 5 8 0 361.91 382.58 6.05 o -10 9 0 321.80 341.53 5.70 o -9 9 0 288.27 269.10 4.70 o -8 9 0 24.17 26.06 2.00 o -7 9 0 38.46 32.79 1.92 o -6 9 0 322.79 313.61 4.29 o -5 9 0 120.18 118.50 6.74 o -4 9 0 534.01 540.36 15.33 o -3 9 0 575.62 580.68 2.96 o -2 9 0 367.25 383.92 4.71 o -1 9 0 570.41 585.60 7.02 o 0 9 0 84.55 94.65 1.86 o 1 9 0 190.89 196.56 3.73 o 2 9 0 16.02 10.18 1.51 o 3 9 0 5.65 2.84 1.40 o 4 9 0 704.05 744.66 8.26 o 5 9 0 41.89 44.75 2.92 o -10 10 0 157.92 160.48 4.43 o -9 10 0 39.52 43.02 2.40 o -8 10 0 35.00 29.87 2.03 o -7 10 0 1113.74 1098.51 8.35 o -6 10 0 1708.48 1607.83 9.59 o -5 10 0 1150.83 1144.05 62.53 o -4 10 0 686.01 760.84 25.83 o -3 10 0 56.21 62.30 1.62 o -2 10 0 165.51 163.64 2.24 o -1 10 0 51.38 52.07 2.12 o 0 10 0 469.02 475.08 5.51 o 1 10 0 250.74 235.85 4.35 o 2 10 0 69.60 58.69 2.57 o 3 10 0 653.46 636.58 7.56 o 4 10 0 105.25 103.30 3.70 o -10 11 0 52.05 57.39 3.02 o -9 11 0 69.46 71.35 3.08 o -8 11 0 79.11 82.32 3.00 o -7 11 0 61.41 48.77 2.27 o -6 11 0 0.31 0.81 1.00 o -5 11 0 9.77 12.21 1.43 o -4 11 0 471.34 444.77 26.08 o -3 11 0 1153.74 1133.35 5.51 o -2 11 0 3.37 2.19 0.84 o -1 11 0 11.59 15.10 1.65 o 0 11 0 654.34 712.98 7.10 o 1 11 0 305.19 291.59 5.05 o 2 11 0 53.25 54.37 2.94 o 3 11 0 24.50 18.07 2.08 o -9 12 0 4.25 4.02 1.51 o -8 12 0 41.41 37.30 2.51 o -7 12 0 377.74 373.02 5.56 o -6 12 0 1290.25 1276.13 9.43 o -5 12 0 196.58 180.11 3.92 o -4 12 0 10.83 6.37 1.30 o -3 12 0 102.55 105.92 2.94 o -2 12 0 10.95 11.53 1.46 o -1 12 0 291.44 263.94 4.56 o 0 12 0 88.57 73.86 3.02 o 1 12 0 391.74 356.79 5.75 o 2 12 0 206.93 181.84 4.73 o -8 13 0 2.43 2.03 1.38 o -7 13 0 555.67 508.30 6.51 o -6 13 0 149.21 129.61 3.59 o -5 13 0 63.10 55.34 2.67 o -4 13 0 260.04 270.56 3.40 o -3 13 0 115.58 115.24 3.40 o -2 13 0 309.73 330.51 5.40 o -1 13 0 411.77 372.32 5.62 o 0 13 0 56.05 44.99 2.78 o -7 14 0 189.87 170.79 4.35 o 2 -14 1 58.75 51.18 3.05 o 0 -13 1 6.02 6.16 1.46 o 1 -13 1 28.64 21.47 2.19 o 2 -13 1 124.05 119.78 3.59 o 3 -13 1 28.68 20.82 2.08 o 4 -13 1 392.69 369.86 5.46 o 5 -13 1 214.27 203.25 4.32 o 6 -13 1 132.05 139.92 3.40 o 7 -13 1 228.17 196.50 4.29 o 8 -13 1 424.08 383.63 5.94 o -2 -12 1 433.82 376.05 6.32 o -1 -12 1 283.00 287.38 5.43 o 0 -12 1 23.43 25.41 2.21 o 1 -12 1 513.92 540.25 6.48 o 2 -12 1 168.77 179.62 3.97 o 3 -12 1 51.16 43.23 4.85 o 4 -12 1 140.19 137.17 3.48 o 5 -12 1 10.29 6.71 0.91 o 6 -12 1 39.27 43.05 1.63 o 7 -12 1 47.64 36.46 2.24 o 8 -12 1 137.22 143.92 3.86 o 9 -12 1 47.48 43.89 2.70 o -3 -11 1 12.01 12.99 1.59 o -2 -11 1 652.94 600.07 7.10 o -1 -11 1 101.83 91.01 3.46 o 0 -11 1 2.36 1.57 1.22 o 1 -11 1 227.69 247.41 4.32 o 2 -11 1 50.54 43.27 2.19 o 3 -11 1 6.05 6.12 0.72 o 4 -11 1 426.76 372.36 28.36 o 5 -11 1 2263.99 2291.24 100.86 o 6 -11 1 330.06 325.71 19.11 o 7 -11 1 42.59 27.98 1.92 o 8 -11 1 439.98 453.72 6.05 o 9 -11 1 52.63 48.69 2.57 o 10 -11 1 33.42 36.49 2.78 o -4 -10 1 139.13 115.70 3.86 o -3 -10 1 1219.61 1278.70 10.48 o -2 -10 1 347.24 375.37 5.62 o -1 -10 1 5.51 2.08 1.73 o 0 -10 1 16.02 18.20 1.78 o 1 -10 1 434.24 497.25 5.54 o 2 -10 1 1529.41 1538.03 73.62 o 3 -10 1 134.20 113.35 3.48 o 4 -10 1 696.88 629.32 42.43 o 5 -10 1 90.66 77.37 4.19 o 6 -10 1 5.04 3.22 1.00 o 7 -10 1 152.60 136.66 3.29 o 8 -10 1 240.39 233.02 4.40 o 9 -10 1 271.13 256.73 4.78 o 10 -10 1 458.51 472.19 6.59 o -5 -9 1 743.08 721.87 8.51 o -4 -9 1 20.47 18.69 2.11 o -3 -9 1 251.05 247.79 4.59 o -2 -9 1 938.92 1009.66 8.24 o -1 -9 1 1079.87 1187.88 8.35 o 0 -9 1 20.23 27.28 1.86 o 1 -9 1 3253.79 3256.75 3.19 o 2 -9 1 388.24 396.57 16.35 o 3 -9 1 164.68 180.68 6.32 o 4 -9 1 607.31 551.67 23.06 o 5 -9 1 799.99 826.06 27.16 o 6 -9 1 814.72 775.27 23.60 o 7 -9 1 763.44 735.29 6.67 o 8 -9 1 17.83 20.23 1.89 o 9 -9 1 6.84 3.67 1.38 o 10 -9 1 15.55 15.37 2.00 o -6 -8 1 33.57 37.46 2.89 o -5 -8 1 400.01 390.76 6.10 o -4 -8 1 254.25 264.16 4.81 o -3 -8 1 43.93 56.12 2.59 o -2 -8 1 2457.28 2661.73 12.32 o -1 -8 1 977.90 1037.58 7.32 o 0 -8 1 226.55 247.96 11.14 o 1 -8 1 1914.50 1919.90 3.19 o 2 -8 1 387.53 369.42 11.82 o 3 -8 1 0.12 0.77 0.48 o 4 -8 1 43.93 54.14 1.47 o 5 -8 1 11.06 12.91 1.03 o 6 -8 1 3.01 8.54 2.04 o 7 -8 1 267.08 243.74 3.94 o 8 -8 1 1861.07 1924.33 11.05 o 9 -8 1 300.80 308.55 5.10 o 10 -8 1 2.45 0.59 1.27 o -6 -7 1 57.77 44.21 2.94 o -5 -7 1 330.00 310.18 5.08 o -4 -7 1 48.64 44.83 2.24 o -3 -7 1 28.86 28.25 1.86 o -2 -7 1 1805.18 1984.69 10.07 o -1 -7 1 154.92 176.60 3.08 o 0 -7 1 2074.70 2211.85 3.19 o 1 -7 1 1701.31 1804.18 95.71 o 2 -7 1 511.92 549.56 3.00 o 3 -7 1 59.20 50.38 1.07 o 4 -7 1 76.85 93.29 2.63 o 5 -7 1 2862.30 2976.06 104.02 o 6 -7 1 492.42 494.22 4.39 o 7 -7 1 142.79 124.88 2.89 o 8 -7 1 145.43 139.84 3.40 o 9 -7 1 465.77 461.60 5.89 o 10 -7 1 10.93 10.64 1.76 o 11 -7 1 35.45 33.81 2.62 o -7 -6 1 8.73 8.48 2.03 o -6 -6 1 505.74 522.99 6.56 o -5 -6 1 1.03 0.57 0.97 o -4 -6 1 122.92 119.56 3.02 o -3 -6 1 3538.63 3722.43 13.26 o -2 -6 1 3468.38 3743.57 12.29 o -1 -6 1 1581.84 1552.96 52.68 o 0 -6 1 2.77 11.14 1.11 o 1 -6 1 545.18 583.86 5.19 o 2 -6 1 1925.78 2093.82 16.47 o 3 -6 1 878.27 810.03 29.95 o 4 -6 1 101.61 69.44 1.49 o 5 -6 1 710.71 670.35 7.59 o 6 -6 1 1964.19 2154.16 10.51 o 7 -6 1 1020.09 974.17 7.13 o 8 -6 1 500.98 497.20 5.67 o 9 -6 1 242.34 246.63 4.54 o 10 -6 1 65.32 63.52 2.92 o 11 -6 1 14.77 18.78 1.52 o -8 -5 1 23.66 18.80 2.19 o -7 -5 1 12.14 9.72 1.76 o -6 -5 1 395.85 416.72 5.56 o -5 -5 1 671.23 692.35 6.43 o -4 -5 1 95.01 93.61 2.62 o -3 -5 1 470.25 498.46 3.39 o -2 -5 1 4788.51 5252.90 141.02 o -1 -5 1 972.99 1034.07 2.92 o 0 -5 1 231.45 278.45 4.92 o 1 -5 1 627.40 667.25 6.93 o 2 -5 1 4688.04 4697.56 16.57 o 3 -5 1 6292.68 6764.15 106.30 o 4 -5 1 4334.92 4280.94 13.72 o 5 -5 1 135.78 148.29 1.36 o 6 -5 1 1.24 1.59 0.51 o 7 -5 1 417.67 390.49 4.62 o 8 -5 1 203.73 184.86 3.51 o 9 -5 1 104.74 97.47 2.97 o 10 -5 1 47.81 48.66 2.24 o 11 -5 1 1034.81 1091.06 49.30 o -8 -4 1 80.09 84.86 3.29 o -7 -4 1 17.75 12.48 2.27 o -6 -4 1 9.43 6.37 1.30 o -5 -4 1 1766.15 1905.53 9.83 o -4 -4 1 3140.68 3231.01 11.67 o -3 -4 1 752.66 865.74 23.60 o -2 -4 1 5006.58 5662.63 155.87 o -1 -4 1 1080.56 1169.11 3.16 o 0 -4 1 783.66 916.61 28.95 o 1 -4 1 693.94 766.83 2.61 o 2 -4 1 29.39 32.98 0.79 o 3 -4 1 651.88 697.50 2.52 o 4 -4 1 991.75 848.57 3.20 o 5 -4 1 5780.12 6018.90 49.50 o 6 -4 1 94.25 119.45 2.65 o 7 -4 1 488.51 479.19 4.92 o 8 -4 1 307.76 279.55 4.29 o 9 -4 1 145.25 145.22 6.97 o 10 -4 1 91.70 86.51 2.25 o 11 -4 1 5.53 3.86 1.16 o -9 -3 1 3.49 5.83 1.62 o -8 -3 1 756.26 680.65 41.06 o -7 -3 1 678.81 646.06 49.60 o -6 -3 1 5.81 7.70 1.31 o -5 -3 1 844.64 839.38 6.24 o -4 -3 1 0.02 3.77 1.42 o -3 -3 1 4280.00 4543.49 63.86 o -2 -3 1 1141.85 1286.50 25.70 o -1 -3 1 77.99 98.94 2.26 o 0 -3 1 1666.11 1816.33 41.74 o 1 -3 1 936.92 903.23 5.87 o 2 -3 1 27764.08 26967.92 36.31 o 3 -3 1 10207.94 10325.70 53.85 o 4 -3 1 133.48 131.20 1.30 o 5 -3 1 4.66 15.98 1.14 o 6 -3 1 436.06 402.84 4.21 o 7 -3 1 14.12 10.64 1.27 o 8 -3 1 490.83 441.89 17.18 o 9 -3 1 1591.08 1598.80 40.27 o 10 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