#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181122 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220171.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_2220171_Fobs loop_ _publ_author_name 'Do\/lega, Anna' 'Baranowska, Katarzyna' 'Jarzabek, \.Zaneta' _publ_section_title ; (4-Hydroxymethyl-1H-imidazole-\kN^3^)bis(tri-tert-butoxysilanethiolato-\k^2^O,S)cadmium(II) ; _journal_coeditor_code GK2173 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1515 _journal_volume 64 _journal_year 2008 _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 92.258 _cell_angle_gamma 90.000 _cell_length_a 16.3362 _cell_length_b 9.1279 _cell_length_c 26.6535 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file gk2173Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ANIA52 in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.63 _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+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 2 0 0 136523.11 118248.33 663.05 o 3 0 0 3770.61 4205.22 124.39 o 4 0 0 24280.50 28507.40 456.38 o 5 0 0 7783.73 8254.94 157.45 o 6 0 0 11860.05 13355.00 280.63 o 7 0 0 33967.80 36248.93 379.59 o 8 0 0 2749.24 3163.69 39.18 o 9 0 0 25606.91 25798.26 199.52 o 10 0 0 2708.21 2541.02 67.68 o 11 0 0 21271.85 21452.49 264.74 o 12 0 0 1341.30 1445.02 24.05 o 13 0 0 4525.76 4647.96 67.18 o 14 0 0 145.85 136.36 31.20 o 15 0 0 1522.01 1586.13 68.13 o 16 0 0 2688.21 2447.38 84.19 o 17 0 0 935.82 894.76 60.53 o 18 0 0 3677.55 3669.45 107.08 o 19 0 0 400.92 407.49 71.99 o 1 1 0 22054.64 1.03 8.54 o 2 1 0 502.40 608.54 9.14 o 3 1 0 3933.85 4339.35 49.45 o 4 1 0 6425.03 7034.79 65.32 o 5 1 0 13655.88 14652.08 65.10 o 6 1 0 198.98 144.84 15.17 o 7 1 0 23308.46 26217.54 166.71 o 8 1 0 4659.97 4598.63 56.68 o 9 1 0 3765.77 4124.98 32.67 o 10 1 0 1677.43 1526.66 22.55 o 11 1 0 1759.29 1687.48 26.62 o 12 1 0 36.44 33.78 17.15 o 13 1 0 907.48 926.93 21.74 o 14 1 0 74.96 51.30 26.69 o 15 1 0 1971.37 1902.45 42.20 o 16 1 0 218.97 258.01 31.32 o 17 1 0 1312.51 1360.30 40.45 o 18 1 0 117.53 49.38 47.77 o 19 1 0 621.66 543.91 50.66 o 0 2 0 202.52 166.67 19.11 o 1 2 0 2098.23 2290.55 41.14 o 2 2 0 189.04 160.73 13.57 o 3 2 0 13710.90 15698.83 47.15 o 4 2 0 2900.15 2893.43 23.65 o 5 2 0 1468.76 1551.76 25.01 o 6 2 0 3202.74 3112.22 66.04 o 7 2 0 1728.20 1600.42 23.64 o 8 2 0 4274.91 4512.88 37.24 o 9 2 0 5493.38 5291.68 57.17 o 10 2 0 12.21 13.03 16.07 o 11 2 0 6371.04 6509.65 47.05 o 12 2 0 10.16 16.18 18.64 o 13 2 0 76.29 82.99 20.07 o 14 2 0 865.20 819.47 50.57 o 15 2 0 626.48 652.15 30.23 o 16 2 0 929.36 964.37 87.52 o 17 2 0 88.37 60.60 35.39 o 18 2 0 1089.78 1131.26 40.85 o 19 2 0 340.07 450.98 42.75 o 1 3 0 28658.70 32765.24 141.24 o 2 3 0 1310.91 1344.52 19.29 o 3 3 0 4235.60 4010.87 27.80 o 4 3 0 20722.84 22904.70 114.78 o 5 3 0 7142.67 7404.69 37.15 o 6 3 0 10160.63 10423.73 39.09 o 7 3 0 6758.29 7051.12 32.84 o 8 3 0 3261.84 3087.33 34.83 o 9 3 0 2007.39 1981.16 27.00 o 10 3 0 3242.44 3075.53 49.66 o 11 3 0 343.44 285.72 18.88 o 12 3 0 2479.58 2349.52 33.26 o 13 3 0 2.40 -6.99 21.33 o 14 3 0 643.30 580.59 31.56 o 15 3 0 1746.46 1836.10 34.00 o 16 3 0 670.47 535.46 33.74 o 17 3 0 391.48 385.64 36.36 o 18 3 0 208.78 225.61 40.41 o 19 3 0 752.34 684.05 43.69 o 0 4 0 973.38 942.48 57.15 o 1 4 0 1444.98 1450.19 22.13 o 2 4 0 25.65 39.88 15.80 o 3 4 0 1523.13 1614.52 21.52 o 4 4 0 920.52 968.31 15.89 o 5 4 0 5881.52 5987.76 36.97 o 6 4 0 663.09 671.46 15.34 o 7 4 0 1130.32 1111.90 25.75 o 8 4 0 240.90 251.59 12.97 o 9 4 0 1793.48 1744.73 22.36 o 10 4 0 724.67 641.98 20.82 o 11 4 0 1392.72 1358.38 32.49 o 12 4 0 254.20 200.05 23.54 o 13 4 0 4565.07 4553.10 48.74 o 14 4 0 919.18 739.48 25.42 o 15 4 0 962.38 871.47 36.90 o 16 4 0 1256.22 1249.50 40.27 o 17 4 0 11.26 28.59 37.67 o 18 4 0 697.12 698.71 52.82 o 1 5 0 8178.60 7665.63 47.03 o 2 5 0 1.48 9.38 16.61 o 3 5 0 6275.24 6391.10 72.81 o 4 5 0 511.00 469.32 16.81 o 5 5 0 4156.82 4063.50 30.79 o 6 5 0 5833.07 5851.19 75.65 o 7 5 0 1973.29 1982.12 42.04 o 8 5 0 11820.52 12703.39 140.62 o 9 5 0 1157.74 1102.54 27.30 o 10 5 0 24703.86 25491.54 108.72 o 11 5 0 313.61 289.11 22.01 o 12 5 0 16503.90 17345.16 96.38 o 13 5 0 1092.48 1134.57 48.44 o 14 5 0 12094.67 12731.91 189.03 o 15 5 0 523.58 490.15 28.72 o 16 5 0 1123.55 1113.04 33.33 o 17 5 0 2512.80 2694.75 127.76 o 0 6 0 6096.49 6101.55 66.25 o 1 6 0 367.37 332.70 19.74 o 2 6 0 2205.26 2146.72 38.51 o 3 6 0 1426.98 1283.99 25.36 o 4 6 0 3985.43 3999.46 44.85 o 5 6 0 8899.73 9236.11 53.70 o 6 6 0 2960.08 2976.36 51.58 o 7 6 0 2761.42 2803.34 58.38 o 8 6 0 1809.82 1793.26 30.33 o 9 6 0 928.35 857.99 24.18 o 10 6 0 244.17 216.92 22.66 o 11 6 0 5634.81 5597.40 82.00 o 12 6 0 370.43 335.45 26.84 o 13 6 0 2171.85 2251.80 66.28 o 14 6 0 2083.45 2042.49 47.61 o 15 6 0 1231.70 1237.38 43.25 o 16 6 0 1341.21 1302.86 42.93 o 1 7 0 1538.59 1372.92 28.46 o 2 7 0 2648.99 2507.99 35.51 o 3 7 0 652.88 638.03 26.65 o 4 7 0 1002.53 1016.21 26.14 o 5 7 0 108.56 115.57 20.57 o 6 7 0 153.91 148.23 18.41 o 7 7 0 265.79 284.58 19.58 o 8 7 0 1035.36 986.55 26.22 o 9 7 0 1014.67 897.96 61.58 o 10 7 0 4194.27 4264.95 89.85 o 11 7 0 404.42 381.50 27.69 o 12 7 0 3799.55 3964.33 56.73 o 13 7 0 1094.67 1024.15 40.99 o 14 7 0 2071.69 2177.02 49.53 o 15 7 0 29.16 30.55 43.65 o 0 8 0 645.66 567.20 35.53 o 1 8 0 264.14 258.84 25.19 o 2 8 0 681.08 648.06 25.51 o 3 8 0 321.99 324.42 28.75 o 4 8 0 3844.63 3794.26 45.97 o 5 8 0 5154.47 5243.91 69.33 o 6 8 0 5733.11 6190.06 116.81 o 7 8 0 647.94 653.29 39.82 o 8 8 0 918.18 904.73 27.10 o 9 8 0 9.35 6.53 34.27 o 10 8 0 1251.43 1248.58 58.23 o 11 8 0 1028.68 945.66 41.96 o 12 8 0 228.57 201.10 40.38 o 13 8 0 877.51 742.10 83.07 o 1 9 0 323.32 333.58 28.32 o 2 9 0 408.92 363.93 28.36 o 3 9 0 32.31 37.44 29.20 o 4 9 0 11.18 30.49 29.99 o 5 9 0 15.63 45.63 30.08 o 6 9 0 323.60 262.73 29.64 o 7 9 0 187.56 246.37 35.56 o 8 9 0 1377.56 1456.52 53.19 o 9 9 0 196.51 148.39 50.14 o 10 9 0 20.15 4.15 41.20 o 11 9 0 50.17 73.97 43.13 o 0 10 0 5067.33 5111.26 85.33 o 1 10 0 191.70 173.34 32.35 o 2 10 0 2036.16 2092.84 43.80 o 3 10 0 518.95 526.32 34.06 o 4 10 0 2160.14 2336.58 71.73 o 5 10 0 1024.95 1248.56 36.24 o 6 10 0 1953.25 2022.10 51.03 o 7 10 0 1252.58 1224.15 43.72 o 8 10 0 817.72 797.17 44.36 o 1 11 0 633.45 621.76 49.18 o 2 11 0 17.85 28.39 39.40 o -19 1 1 3413.16 3685.22 79.72 o -18 1 1 120.42 126.24 47.37 o -17 1 1 1757.14 1654.06 62.40 o -16 1 1 507.76 545.85 43.46 o -15 1 1 276.17 259.37 28.22 o -14 1 1 483.04 501.55 26.22 o -13 1 1 239.21 194.40 18.44 o -12 1 1 5905.38 5925.40 120.98 o -11 1 1 9.52 3.53 14.93 o -10 1 1 8599.42 8750.71 48.09 o -9 1 1 3252.18 3324.24 37.81 o -8 1 1 32500.51 35727.81 185.95 o -7 1 1 995.31 924.84 19.70 o -6 1 1 12221.72 13102.24 146.45 o -5 1 1 747.05 788.56 15.79 o -4 1 1 840.18 709.14 14.19 o -3 1 1 1975.38 2099.62 28.99 o -2 1 1 3999.52 4368.65 18.70 o -1 1 1 85654.40 0.61 6.19 o 0 1 1 5214.17 -4.61 7.14 o 1 1 1 146630.95 11655.06 2220.69 o 2 1 1 3248.82 3547.13 29.53 o 3 1 1 38888.95 45080.80 449.86 o 4 1 1 188.24 208.63 14.10 o 5 1 1 22110.07 24242.27 215.28 o 6 1 1 1237.75 1127.66 32.19 o 7 1 1 5894.29 6685.40 121.19 o 8 1 1 13161.99 13030.71 89.46 o 9 1 1 3924.70 4181.90 33.12 o 10 1 1 17467.70 18244.21 133.29 o 11 1 1 922.75 993.85 20.73 o 12 1 1 19549.85 21076.22 265.56 o 13 1 1 188.03 179.51 18.71 o 14 1 1 1137.78 1199.24 24.96 o 15 1 1 541.22 451.73 28.70 o 16 1 1 899.12 899.33 34.38 o 17 1 1 1359.07 1303.40 39.68 o 18 1 1 41.08 71.44 39.22 o 19 1 1 2352.58 2507.95 68.14 o -19 2 1 307.19 312.25 43.17 o -18 2 1 278.53 201.93 39.11 o -17 2 1 88.84 62.54 35.13 o -16 2 1 2483.11 2468.50 49.08 o -15 2 1 622.32 627.71 30.16 o -14 2 1 570.98 533.08 21.69 o -13 2 1 477.20 426.09 20.81 o -12 2 1 86.70 87.61 18.34 o -11 2 1 125.46 118.04 17.10 o -10 2 1 6.34 5.77 16.16 o -9 2 1 2406.39 2352.42 40.33 o -8 2 1 1684.87 1732.28 27.21 o -7 2 1 12740.95 13545.86 126.82 o -6 2 1 7086.62 7907.75 120.46 o -5 2 1 18619.36 21249.14 159.50 o -4 2 1 20573.12 23479.99 195.93 o -3 2 1 19456.00 22360.45 145.27 o -2 2 1 1191.72 1176.80 14.70 o -1 2 1 12670.30 14691.66 126.68 o 0 2 1 7809.27 8503.14 43.56 o 1 2 1 23815.29 27476.55 488.39 o 2 2 1 43.79 63.61 20.57 o 3 2 1 4393.40 4799.13 26.65 o 4 2 1 7551.41 7470.81 58.42 o 5 2 1 15362.15 16472.06 151.72 o 6 2 1 6132.63 6188.97 71.66 o 7 2 1 2272.84 2088.44 32.38 o 8 2 1 8930.27 9624.12 104.65 o 9 2 1 2104.30 1909.18 25.18 o 10 2 1 329.13 252.52 16.49 o 11 2 1 6606.84 6726.80 48.14 o 12 2 1 2351.16 2339.40 31.53 o 13 2 1 736.51 734.79 27.17 o 14 2 1 2080.20 2052.70 34.35 o 15 2 1 607.38 595.68 30.12 o 16 2 1 2657.24 2838.44 55.10 o 17 2 1 1268.93 1228.89 64.76 o 18 2 1 427.91 461.89 37.89 o 19 2 1 240.07 192.96 43.19 o -19 3 1 1160.73 1205.23 109.06 o -18 3 1 420.52 390.28 39.60 o -17 3 1 2329.55 2429.87 51.35 o -16 3 1 234.17 158.19 33.39 o -15 3 1 2561.22 2636.12 38.74 o -14 3 1 1719.34 1666.77 41.22 o -13 3 1 3231.94 3220.42 71.29 o -12 3 1 3911.44 3942.99 54.06 o -11 3 1 80.11 50.68 18.24 o -10 3 1 3721.34 3571.62 36.22 o -9 3 1 4.83 2.29 16.25 o -8 3 1 5280.02 5316.41 37.13 o -7 3 1 1451.88 1463.93 15.61 o -6 3 1 7419.09 7230.69 41.74 o -5 3 1 891.91 1001.03 14.68 o -4 3 1 5192.13 5305.31 27.46 o -3 3 1 7750.22 7593.52 73.31 o -2 3 1 16.24 20.23 16.48 o -1 3 1 11806.20 12924.06 134.76 o 0 3 1 8496.73 9080.91 71.32 o 1 3 1 2135.44 2205.06 46.66 o 2 3 1 753.06 846.62 17.98 o 3 3 1 6380.57 6805.17 34.33 o 4 3 1 878.30 901.50 16.53 o 5 3 1 2633.90 2436.29 24.30 o 6 3 1 4160.12 4434.86 36.69 o 7 3 1 7228.51 7253.22 53.30 o 8 3 1 2592.56 2683.12 35.27 o 9 3 1 13.74 15.67 16.13 o 10 3 1 4096.22 3978.30 38.22 o 11 3 1 1955.32 1978.09 30.03 o 12 3 1 4250.05 4265.15 47.86 o 13 3 1 220.63 178.61 28.31 o 14 3 1 1260.94 1290.11 33.57 o 15 3 1 175.80 131.66 25.42 o 16 3 1 490.42 499.74 33.14 o 17 3 1 1299.74 1284.53 43.18 o 18 3 1 516.69 539.10 40.83 o -18 4 1 2888.62 3271.20 61.51 o -17 4 1 60.73 53.14 38.66 o -16 4 1 2366.60 2440.04 50.24 o -15 4 1 4209.73 4375.55 59.07 o -14 4 1 1542.66 1622.52 32.73 o -13 4 1 4736.86 4686.56 59.28 o -12 4 1 206.68 166.66 20.99 o -11 4 1 15955.06 16146.23 246.18 o -10 4 1 434.42 335.53 21.92 o -9 4 1 16861.20 17109.45 75.93 o -8 4 1 351.05 351.12 12.77 o -7 4 1 13881.31 14154.75 51.24 o -6 4 1 858.15 889.95 19.39 o -5 4 1 17301.80 18176.63 83.08 o -4 4 1 2984.07 2772.08 43.51 o -3 4 1 5492.58 5555.18 34.92 o -2 4 1 14697.50 15158.84 54.80 o -1 4 1 2059.99 2183.65 24.77 o 0 4 1 31608.02 32791.71 160.90 o 1 4 1 537.41 513.17 18.03 o 2 4 1 3570.52 3417.14 34.07 o 3 4 1 864.40 916.70 22.99 o 4 4 1 10343.81 9956.36 49.41 o 5 4 1 5738.58 6453.97 44.46 o 6 4 1 17295.57 18238.54 122.16 o 7 4 1 7255.77 7079.94 37.67 o 8 4 1 637.25 639.11 19.60 o 9 4 1 9801.67 9964.78 47.06 o 10 4 1 418.35 340.69 18.64 o 11 4 1 15384.08 15630.17 86.63 o 12 4 1 555.13 468.88 22.79 o 13 4 1 8809.48 9012.03 117.11 o 14 4 1 15.94 12.07 24.43 o 15 4 1 7534.40 7776.75 101.30 o 16 4 1 2268.57 2296.76 66.52 o 17 4 1 1843.46 1749.00 94.89 o 18 4 1 1340.87 1476.09 90.42 o -17 5 1 132.93 141.51 42.00 o -16 5 1 132.06 94.50 32.92 o -15 5 1 49.74 43.77 29.71 o -14 5 1 489.05 545.25 41.09 o -13 5 1 868.03 819.38 34.70 o -12 5 1 247.22 219.94 24.17 o -11 5 1 1113.45 1114.52 27.27 o -10 5 1 1391.25 1354.12 33.12 o -9 5 1 0.18 24.46 19.34 o -8 5 1 10.11 37.95 15.36 o -7 5 1 329.38 333.36 14.93 o -6 5 1 2584.21 2636.88 28.19 o -5 5 1 3.40 13.69 14.46 o -4 5 1 4996.31 4911.52 66.87 o -3 5 1 3934.57 4120.42 55.27 o -2 5 1 493.04 402.65 16.98 o -1 5 1 8225.57 8311.36 58.50 o 0 5 1 173.93 147.06 17.19 o 1 5 1 2302.91 2071.67 26.89 o 2 5 1 1270.05 1228.38 22.20 o 3 5 1 359.87 288.57 25.72 o 4 5 1 244.30 231.52 13.65 o 5 5 1 3934.71 4124.37 49.63 o 6 5 1 1098.55 1205.99 32.88 o 7 5 1 274.73 212.95 15.28 o 8 5 1 446.08 419.50 19.84 o 9 5 1 1172.12 1251.34 27.55 o 10 5 1 3166.45 3150.72 58.67 o 11 5 1 127.31 126.62 26.47 o 12 5 1 3262.13 3337.11 56.75 o 13 5 1 364.61 322.66 25.25 o 14 5 1 73.12 130.25 27.10 o 15 5 1 613.60 509.45 36.81 o 16 5 1 173.79 210.51 33.07 o 17 5 1 411.52 365.19 41.00 o -16 6 1 1347.14 1251.18 61.84 o -15 6 1 1013.22 952.99 32.90 o -14 6 1 54.79 49.49 30.40 o -13 6 1 5658.65 5911.78 125.92 o -12 6 1 43.84 60.93 26.49 o -11 6 1 12703.59 13366.36 89.67 o -10 6 1 96.41 107.59 23.54 o -9 6 1 17504.65 18243.50 111.74 o -8 6 1 47.40 57.19 17.51 o -7 6 1 2515.66 2395.84 40.79 o -6 6 1 2477.12 2578.33 28.20 o -5 6 1 897.29 909.50 21.20 o -4 6 1 333.05 297.99 18.72 o -3 6 1 1200.65 1158.41 24.39 o -2 6 1 4717.13 4595.30 69.11 o -1 6 1 2830.48 2717.10 33.24 o 0 6 1 4034.89 3897.53 61.43 o 1 6 1 479.64 434.41 19.13 o 2 6 1 2906.51 2998.41 41.15 o 3 6 1 1265.06 1280.49 25.15 o 4 6 1 71.42 59.48 22.90 o 5 6 1 238.80 258.10 15.51 o 6 6 1 42.00 54.00 16.23 o 7 6 1 17.91 42.29 17.19 o 8 6 1 803.21 798.16 26.04 o 9 6 1 5242.00 5328.14 48.92 o 10 6 1 238.39 253.79 23.10 o 11 6 1 4620.70 4474.44 50.50 o 12 6 1 2130.54 2183.70 45.45 o 13 6 1 5745.73 5951.29 58.92 o 14 6 1 1922.38 1820.34 71.99 o 15 6 1 2966.41 3124.72 60.56 o 16 6 1 7.92 26.28 35.30 o -15 7 1 1278.58 1353.96 39.51 o -14 7 1 2049.02 2101.39 53.28 o -13 7 1 3020.60 3068.51 54.94 o -12 7 1 2288.57 2400.42 75.06 o -11 7 1 14.80 1.30 27.47 o -10 7 1 1143.57 1162.29 29.35 o -9 7 1 274.66 233.94 23.83 o -8 7 1 190.96 147.34 23.92 o -7 7 1 1769.80 1808.50 40.95 o -6 7 1 2404.63 2457.99 42.59 o -5 7 1 5289.70 5331.26 55.71 o -4 7 1 3561.59 3419.05 79.48 o -3 7 1 589.44 567.70 23.46 o -2 7 1 6.75 42.51 22.14 o -1 7 1 191.57 211.19 22.65 o 0 7 1 5.70 5.17 22.89 o 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