#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212610.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_2212610_Fobs loop_ _publ_author_name 'Marek, Jarom\'ir' 'Tr\'avn\'i\N,N,N',N'',N''-Pentamethyldiethylenetriamine-\k^3^N,N',N'')(trithiocyanurato-\k^2^N,S)zinc(II) ; _journal_coeditor_code HY2046 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m725 _journal_page_last m727 _journal_volume 63 _journal_year 2007 _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 111.694 _cell_angle_gamma 90.000 _cell_length_a 12.6748 _cell_length_b 9.3292 _cell_length_c 16.2528 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.77 _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 14297.86 15969.52 95.16 o 4 0 0 223.82 573.88 274.59 o 6 0 0 16269.93 16190.56 1596.36 o 8 0 0 1523.45 1280.97 89.27 o 10 0 0 634.93 583.54 46.67 o 12 0 0 477.07 462.84 41.46 o 14 0 0 3513.37 3719.29 49.39 o 2 1 0 27.54 30.23 3.29 o 3 1 0 12560.27 12533.26 559.85 o 4 1 0 27.00 64.31 17.66 o 5 1 0 1214.88 1227.73 82.34 o 6 1 0 17382.72 17969.65 1074.57 o 7 1 0 42.94 45.81 5.73 o 8 1 0 7770.89 7567.31 376.98 o 9 1 0 147.13 156.69 7.62 o 10 1 0 78.09 60.62 6.41 o 11 1 0 5.54 5.44 4.83 o 12 1 0 1783.13 1888.40 55.07 o 13 1 0 144.17 129.55 11.47 o 0 2 0 351.21 469.10 7.02 o 1 2 0 69.38 162.21 26.88 o 2 2 0 1447.86 1441.80 66.40 o 3 2 0 8203.47 8765.93 280.03 o 4 2 0 203.68 219.69 10.42 o 5 2 0 1034.40 1021.81 96.21 o 6 2 0 1093.02 905.49 48.40 o 7 2 0 3340.39 3297.46 86.82 o 8 2 0 196.87 233.64 9.47 o 9 2 0 3321.66 3254.14 155.33 o 10 2 0 17.26 18.87 6.07 o 11 2 0 6206.89 6128.44 243.95 o 12 2 0 740.16 1054.00 34.93 o 13 2 0 588.73 763.42 16.35 o 1 3 0 1558.66 1763.85 16.91 o 2 3 0 965.85 968.11 7.08 o 3 3 0 3556.23 3257.99 104.45 o 4 3 0 2799.21 2453.24 30.36 o 5 3 0 6422.82 6535.55 132.09 o 6 3 0 3636.25 3337.62 55.45 o 7 3 0 688.57 645.66 14.27 o 8 3 0 2221.40 2224.77 72.21 o 9 3 0 2.42 3.03 2.76 o 10 3 0 427.48 400.98 14.57 o 11 3 0 21.26 96.54 31.59 o 12 3 0 17.98 78.32 10.80 o 13 3 0 378.23 376.14 22.27 o 0 4 0 9880.76 10537.63 228.71 o 1 4 0 16.87 99.42 4.32 o 2 4 0 11067.71 11257.63 97.39 o 3 4 0 80.57 72.50 2.73 o 4 4 0 3722.93 3579.25 131.26 o 5 4 0 2161.18 2106.38 70.18 o 6 4 0 34.62 27.20 4.44 o 7 4 0 9.66 15.19 8.91 o 8 4 0 3557.14 3511.68 425.94 o 9 4 0 637.69 589.91 34.66 o 10 4 0 99.79 90.50 27.41 o 11 4 0 4.69 26.77 9.74 o 12 4 0 254.09 213.02 16.66 o 13 4 0 601.14 612.73 80.20 o 1 5 0 207.46 1338.12 65.57 o 2 5 0 230.06 261.35 41.33 o 3 5 0 8789.10 8986.37 28.84 o 4 5 0 5902.58 5868.04 51.20 o 5 5 0 406.64 379.76 37.38 o 6 5 0 421.38 447.96 12.69 o 7 5 0 1308.24 1212.59 24.47 o 8 5 0 103.30 105.16 12.52 o 9 5 0 141.48 129.95 14.59 o 10 5 0 3713.66 4015.42 239.02 o 11 5 0 3.77 21.22 9.13 o 12 5 0 860.86 878.93 63.66 o 0 6 0 64.89 71.77 5.92 o 1 6 0 62.72 57.64 3.97 o 2 6 0 2165.45 1979.99 35.36 o 3 6 0 1867.32 1844.47 60.29 o 4 6 0 10385.35 10759.78 63.66 o 5 6 0 62.13 69.83 12.95 o 6 6 0 6.89 20.16 7.69 o 7 6 0 1909.70 1807.45 41.01 o 8 6 0 561.00 555.02 27.64 o 9 6 0 330.13 280.19 18.37 o 10 6 0 0.44 3.93 5.74 o 11 6 0 1083.40 1126.04 137.07 o 1 7 0 1970.30 1834.10 19.50 o 2 7 0 374.73 363.61 8.70 o 3 7 0 4029.65 4206.37 52.76 o 4 7 0 1009.66 971.71 33.30 o 5 7 0 1448.44 1422.94 29.91 o 6 7 0 256.05 247.88 19.03 o 7 7 0 776.58 825.60 41.01 o 8 7 0 188.74 157.38 14.19 o 9 7 0 81.40 71.49 15.55 o 10 7 0 2723.99 2766.29 249.67 o 0 8 0 3298.36 3350.87 43.05 o 1 8 0 571.13 654.52 21.54 o 2 8 0 34.79 94.84 10.23 o 3 8 0 14.71 29.37 9.23 o 4 8 0 274.13 362.75 28.99 o 5 8 0 1121.26 1164.59 29.45 o 6 8 0 431.92 431.44 22.09 o 7 8 0 3764.79 3637.38 148.85 o 8 8 0 147.87 148.85 15.86 o 9 8 0 659.05 598.64 52.56 o 1 9 0 1786.85 2061.03 31.07 o 2 9 0 2.85 4.77 5.66 o 3 9 0 2.58 131.31 10.34 o 4 9 0 493.79 429.60 17.09 o 5 9 0 316.88 344.75 20.19 o 6 9 0 2080.25 2099.38 24.71 o 7 9 0 626.71 508.57 20.56 o 8 9 0 1533.41 1452.14 30.76 o 0 10 0 6666.74 7457.55 67.52 o 1 10 0 3046.03 3295.38 73.41 o 2 10 0 2759.12 3287.29 46.67 o 3 10 0 132.58 183.25 15.13 o 4 10 0 3306.49 3162.39 126.42 o 5 10 0 255.05 315.36 101.50 o 6 10 0 1049.15 986.00 27.16 o 1 11 0 3759.70 3829.13 43.09 o -13 0 1 401.59 371.86 29.91 o -11 0 1 3219.01 3500.39 206.63 o -9 0 1 1775.10 1724.05 170.38 o -7 0 1 163.94 128.55 18.13 o -5 0 1 833.59 681.18 101.50 o -3 0 1 3951.57 3433.53 277.99 o 3 0 1 41931.91 40738.00 4843.47 o 5 0 1 3895.01 3583.82 358.42 o 7 0 1 1657.24 2021.83 206.17 o 9 0 1 264.21 215.72 25.15 o 11 0 1 1529.55 1516.22 155.65 o 13 0 1 494.14 509.47 53.47 o -14 1 1 1980.98 2446.61 28.22 o -13 1 1 30.44 83.60 11.43 o -12 1 1 1384.11 1509.30 58.54 o -11 1 1 537.94 562.84 20.00 o -10 1 1 44.31 48.04 6.71 o -9 1 1 1857.91 1728.42 96.99 o -8 1 1 4.42 5.89 3.02 o -7 1 1 656.61 665.38 11.65 o -6 1 1 52.72 98.22 7.73 o -5 1 1 10306.02 9538.28 532.58 o -4 1 1 1622.11 1564.18 52.19 o -3 1 1 20927.90 19603.95 189.66 o -2 1 1 3092.76 2920.88 22.10 o 2 1 1 9.43 14.48 2.51 o 3 1 1 371.35 401.17 33.64 o 4 1 1 28.06 68.23 20.99 o 5 1 1 5.63 117.46 34.34 o 6 1 1 1228.79 1409.24 41.22 o 7 1 1 2572.95 2386.48 126.03 o 8 1 1 1666.73 1591.98 38.59 o 9 1 1 274.89 288.42 12.30 o 10 1 1 50.82 37.03 7.68 o 11 1 1 3638.68 3542.82 172.14 o 12 1 1 5.14 90.18 10.61 o 13 1 1 398.76 467.22 15.39 o -14 2 1 492.42 472.84 28.14 o -13 2 1 171.86 148.20 10.72 o -12 2 1 39.40 73.59 12.80 o -11 2 1 737.40 783.22 25.44 o -10 2 1 418.48 350.82 11.98 o -9 2 1 439.43 448.02 15.44 o -8 2 1 4180.89 3761.55 207.33 o -7 2 1 2659.38 2866.61 24.60 o -6 2 1 5952.87 5642.44 224.99 o -5 2 1 8211.95 8186.73 279.27 o -4 2 1 7130.83 7599.89 104.90 o -3 2 1 446.65 478.89 37.08 o -2 2 1 50.43 99.88 4.22 o -1 2 1 1492.77 1599.51 21.52 o 0 2 1 6187.78 6928.10 75.87 o 1 2 1 12216.55 14585.70 237.66 o 2 2 1 11222.07 12129.84 45.09 o 3 2 1 2894.10 2929.37 15.04 o 4 2 1 2245.63 2368.11 16.09 o 5 2 1 3414.93 3743.09 32.19 o 6 2 1 2144.82 2208.02 19.53 o 7 2 1 843.21 768.38 41.73 o 8 2 1 753.67 820.99 32.90 o 9 2 1 4710.27 4674.29 258.87 o 10 2 1 297.08 292.68 15.37 o 11 2 1 253.39 284.12 13.21 o 12 2 1 77.21 93.35 9.49 o 13 2 1 196.10 261.80 15.82 o -13 3 1 1019.29 1034.48 27.39 o -12 3 1 560.89 608.10 18.13 o -11 3 1 1458.56 1312.67 24.83 o -10 3 1 1416.12 1402.82 59.84 o -9 3 1 505.63 475.80 10.09 o -8 3 1 363.99 338.96 9.24 o -7 3 1 1051.45 939.16 23.11 o -6 3 1 4791.86 4688.36 20.39 o -5 3 1 5770.09 6083.60 130.05 o -4 3 1 4874.81 4475.93 43.27 o -3 3 1 1378.21 1395.53 23.11 o -2 3 1 158.75 224.46 7.27 o -1 3 1 4019.92 4146.71 51.86 o 0 3 1 810.62 906.41 14.13 o 1 3 1 1322.62 1758.40 115.52 o 2 3 1 20.56 30.41 5.99 o 3 3 1 60.49 64.90 3.85 o 4 3 1 26.02 17.81 3.65 o 5 3 1 6160.12 6122.96 248.67 o 6 3 1 1938.14 1858.75 20.84 o 7 3 1 1198.17 1134.67 43.05 o 8 3 1 9541.19 9687.33 289.93 o 9 3 1 2751.66 2688.64 115.17 o 10 3 1 2429.76 2344.98 127.27 o 11 3 1 110.80 153.42 16.07 o 12 3 1 814.16 946.64 26.40 o 13 3 1 82.31 75.15 11.60 o -13 4 1 324.26 345.15 41.46 o -12 4 1 287.02 286.69 21.07 o -11 4 1 963.10 1048.32 85.41 o -10 4 1 15.90 26.35 9.79 o -9 4 1 4225.09 4214.66 239.02 o -8 4 1 174.45 172.98 11.03 o -7 4 1 2000.35 1872.07 16.54 o -6 4 1 46.23 44.25 8.45 o -5 4 1 101.95 68.60 7.00 o -4 4 1 3774.10 3833.35 25.83 o -3 4 1 10011.06 10661.22 77.31 o -2 4 1 660.09 581.34 12.48 o -1 4 1 1032.47 1026.90 8.63 o 0 4 1 7736.90 8466.08 129.08 o 1 4 1 2257.98 2349.90 28.91 o 2 4 1 8103.07 8440.69 29.00 o 3 4 1 3750.76 3528.81 159.17 o 4 4 1 1154.98 959.57 31.31 o 5 4 1 4396.14 4267.40 50.75 o 6 4 1 1733.53 1686.77 14.05 o 7 4 1 5132.41 5175.72 53.02 o 8 4 1 3202.94 3051.23 333.95 o 9 4 1 1550.30 1569.26 190.09 o 10 4 1 768.15 682.84 89.95 o 11 4 1 4933.90 5172.06 508.41 o 12 4 1 3.82 79.34 33.30 o -12 5 1 2.86 24.23 12.80 o -11 5 1 59.38 94.67 15.52 o -10 5 1 285.00 324.66 44.41 o -9 5 1 38.98 31.47 17.90 o -8 5 1 84.53 61.13 6.96 o -7 5 1 1300.67 1268.17 21.58 o -6 5 1 521.60 563.21 17.78 o -5 5 1 5458.11 5407.40 48.23 o -4 5 1 1545.27 1694.59 11.85 o -3 5 1 10542.42 10932.90 24.70 o -2 5 1 402.23 347.42 7.38 o -1 5 1 15220.76 15121.85 115.76 o 0 5 1 768.80 787.74 7.91 o 1 5 1 13131.13 13173.64 258.13 o 2 5 1 57.57 233.20 9.12 o 3 5 1 6496.90 6478.06 40.30 o 4 5 1 310.33 234.08 11.80 o 5 5 1 7187.62 6945.31 135.94 o 6 5 1 1933.76 1839.05 75.04 o 7 5 1 8.65 14.95 7.99 o 8 5 1 894.43 900.33 44.41 o 9 5 1 0.49 16.53 10.24 o 10 5 1 79.54 242.64 138.66 o 11 5 1 1.23 14.11 11.33 o 12 5 1 24.13 47.37 13.90 o -12 6 1 479.67 522.01 25.90 o -11 6 1 193.41 207.16 17.91 o -10 6 1 21.03 14.84 10.88 o -9 6 1 2175.79 2144.59 162.90 o -8 6 1 258.48 262.08 15.02 o -7 6 1 832.63 783.02 27.19 o -6 6 1 790.35 777.95 20.90 o -5 6 1 13.68 15.51 4.44 o -4 6 1 1081.73 1062.65 45.80 o -3 6 1 2731.87 2787.68 62.00 o -2 6 1 4908.79 5111.79 18.87 o -1 6 1 427.01 374.03 7.10 o 0 6 1 11311.25 11938.00 26.07 o 1 6 1 4468.82 4492.63 17.40 o 2 6 1 13350.92 13286.15 185.74 o 3 6 1 5.98 3.34 2.95 o 4 6 1 4233.27 4156.42 101.27 o 5 6 1 521.40 553.93 37.84 o 6 6 1 17.05 28.89 9.06 o 7 6 1 7704.70 7811.92 382.66 o 8 6 1 918.76 882.47 71.59 o 9 6 1 220.71 185.10 23.56 o 10 6 1 557.05 523.54 24.01 o 11 6 1 1859.98 1896.55 117.36 o -11 7 1 95.96 80.94 14.73 o -10 7 1 486.66 519.81 62.98 o -9 7 1 83.21 72.14 11.90 o -8 7 1 1933.60 1960.61 108.75 o -7 7 1 3536.84 3436.39 145.68 o -6 7 1 648.33 636.27 21.12 o -5 7 1 1342.17 1520.66 125.74 o -4 7 1 281.71 319.96 20.16 o -3 7 1 757.87 857.79 129.43 o -2 7 1 742.22 728.94 23.78 o -1 7 1 27.27 167.44 6.93 o 0 7 1 272.17 269.07 7.26 o 1 7 1 59.47 272.12 20.14 o 2 7 1 14.92 13.79 4.71 o 3 7 1 0.37 51.81 13.28 o 4 7 1 472.97 500.74 66.61 o 5 7 1 77.43 108.82 29.23 o 6 7 1 3623.25 3659.45 110.79 o 7 7 1 1744.27 1720.06 38.74 o 8 7 1 3328.80 3209.11 200.96 o 9 7 1 386.86 348.69 20.65 o 10 7 1 881.41 828.94 31.04 o -9 8 1 1253.09 1243.45 32.17 o -8 8 1 301.53 281.81 18.58 o -7 8 1 666.78 651.70 39.88 o -6 8 1 1873.52 1746.64 26.72 o -5 8 1 1762.68 1739.56 21.31 o -4 8 1 2386.18 2366.03 22.23 o -3 8 1 46.34 56.83 8.91 o -2 8 1 1441.17 1447.03 58.27 o -1 8 1 807.02 834.16 24.18 o 0 8 1 1058.19 1198.49 36.02 o 1 8 1 1978.05 1858.35 39.96 o 2 8 1 638.86 1406.56 26.39 o 3 8 1 1393.70 1243.08 26.27 o 4 8 1 1152.02 1294.63 24.35 o 5 8 1 3343.02 3249.85 45.09 o 6 8 1 703.63 697.04 42.37 o 7 8 1 244.21 214.08 16.33 o 8 8 1 3.35 3.89 6.06 o 9 8 1 488.36 498.12 24.29 o -8 9 1 225.45 190.00 16.39 o -7 9 1 898.26 796.96 21.78 o -6 9 1 1121.17 1057.98 25.22 o -5 9 1 1689.09 1638.91 22.89 o -4 9 1 600.45 538.57 21.81 o -3 9 1 4315.94 4258.84 106.03 o -2 9 1 339.32 326.89 17.81 o -1 9 1 3310.60 3322.14 115.09 o 0 9 1 326.52 336.83 19.15 o 1 9 1 970.28 967.03 41.23 o 2 9 1 153.67 475.16 22.96 o 3 9 1 973.05 952.00 19.63 o 4 9 1 9.72 42.82 16.50 o 5 9 1 106.29 74.18 12.57 o 6 9 1 44.96 41.23 10.88 o 7 9 1 215.07 213.73 17.93 o -6 10 1 121.45 105.30 17.35 o -5 10 1 383.80 372.37 24.06 o -4 10 1 540.09 518.43 25.35 o -3 10 1 236.96 199.10 17.52 o -2 10 1 25.40 58.51 15.87 o -1 10 1 2617.62 2800.74 33.48 o 0 10 1 538.99 637.47 28.29 o 1 10 1 43.55 79.20 16.12 o 2 10 1 1373.81 1406.16 109.66 o 3 10 1 348.86 327.36 20.79 o 4 10 1 109.63 103.35 17.90 o 5 10 1 325.05 297.49 20.97 o -1 11 1 112.92 402.66 26.96 o 0 11 1 8.60 5.87 6.38 o 1 11 1 2804.17 2804.19 87.45 o -14 0 2 745.73 753.14 54.15 o -12 0 2 4.17 11.66 7.20 o -10 0 2 1625.78 1483.85 156.56 o -8 0 2 5551.87 5507.12 332.14 o -6 0 2 6001.59 4932.98 581.81 o -4 0 2 175.84 153.76 11.55 o 2 0 2 8538.36 9395.09 173.77 o 4 0 2 22152.65 20564.67 2450.05 o 6 0 2 40.41 83.08 25.60 o 8 0 2 114.56 127.55 18.80 o 10 0 2 790.58 701.71 115.32 o 12 0 2 750.75 670.67 45.31 o -14 1 2 1290.88 1426.70 29.43 o -13 1 2 0.95 8.85 5.74 o -12 1 2 368.47 427.38 14.29 o -11 1 2 930.14 1167.45 62.72 o -10 1 2 232.72 246.06 10.41 o -9 1 2 326.25 306.55 9.74 o -8 1 2 2554.81 2606.89 69.79 o -7 1 2 644.67 749.62 24.85 o -6 1 2 515.63 496.65 10.36 o -5 1 2 129.34 208.20 43.36 o -4 1 2 1465.44 1342.03 27.60 o -3 1 2 348.82 1783.91 559.52 o -2 1 2 6.42 43.23 4.23 o 1 1 2 870.30 1739.25 394.55 o 2 1 2 1215.40 1634.10 195.17 o 3 1 2 3489.37 3563.49 147.66 o 4 1 2 6590.16 7693.17 234.40 o 5 1 2 5958.34 6169.31 437.68 o 6 1 2 8544.23 8453.73 465.47 o 7 1 2 1563.13 1364.83 67.17 o 8 1 2 1483.42 1481.65 43.56 o 9 1 2 449.72 377.05 20.86 o 10 1 2 3309.36 3379.97 187.25 o 11 1 2 268.88 274.22 20.67 o 12 1 2 1681.54 1764.62 87.71 o 13 1 2 32.30 53.03 11.16 o -14 2 2 105.44 172.00 12.42 o -13 2 2 204.67 220.98 13.35 o -12 2 2 701.05 776.18 15.26 o -11 2 2 250.83 229.25 11.43 o -10 2 2 846.02 793.46 14.00 o -9 2 2 4560.37 4223.68 193.46 o -8 2 2 1860.16 1614.15 55.92 o -7 2 2 5547.67 5240.97 207.00 o -6 2 2 3808.09 3737.77 102.09 o -5 2 2 16.69 16.77 5.32 o -4 2 2 289.07 347.90 14.23 o -3 2 2 1027.10 1042.13 13.68 o -2 2 2 3275.83 3365.02 26.51 o -1 2 2 27425.23 30557.22 160.18 o 0 2 2 100.09 107.76 5.52 o 1 2 2 789.85 1186.65 31.27 o 2 2 2 8991.09 9390.67 174.10 o 3 2 2 5974.48 6103.58 141.66 o 4 2 2 1360.36 1622.97 46.41 o 5 2 2 5644.32 5369.01 159.73 o 6 2 2 875.05 912.33 30.94 o 7 2 2 6688.58 6523.83 336.76 o 8 2 2 324.56 299.22 11.10 o 9 2 2 3735.53 3545.09 180.38 o 10 2 2 335.80 284.86 18.12 o 11 2 2 4232.29 4383.09 243.82 o 12 2 2 621.41 608.61 22.08 o 13 2 2 2630.05 2932.15 71.34 o -13 3 2 329.38 349.43 16.74 o -12 3 2 884.61 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