#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017704.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_2017704_Fobs loop_ _publ_author_name 'Senchyk, Ganna A.' 'Lysenko, Andrey B.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' 'Domasevitch, Konstantin V.' _publ_section_title ; Cadmium(II) thio- and selenocyanate complexes of 3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane, a ligand designed with an `extended nanodiamond' aliphatic platform ; _journal_coeditor_code FG3170 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m180 _journal_page_last m183 _journal_volume 66 _journal_year 2010 _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 100.168 _cell_angle_gamma 90.000 _cell_length_a 6.9147 _cell_length_b 20.4704 _cell_length_c 18.4190 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.7967 _[local]_cod_data_source_file fg3170IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk2009_07 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.36 _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 2741.32 2536.74 57.82 o 2 0 0 1845.98 1747.47 45.50 o 3 0 0 6335.39 5572.34 126.17 o 4 0 0 8201.60 8466.26 374.36 o 5 0 0 2377.23 2264.53 160.21 o 6 0 0 3733.14 3100.51 207.82 o 7 0 0 369.80 559.71 115.05 o 8 0 0 2.28 31.98 90.74 o 1 1 0 2124.57 2570.20 47.77 o 2 1 0 1404.21 1261.32 27.94 o 3 1 0 836.90 799.45 24.31 o 4 1 0 1179.37 1027.23 39.65 o 5 1 0 930.97 1010.25 54.23 o 6 1 0 701.32 775.54 80.15 o 7 1 0 39.20 0.00 53.67 o 8 1 0 2.51 68.16 82.60 o 0 2 0 5618.85 6068.80 177.85 o 1 2 0 27694.13 28689.53 517.83 o 2 2 0 15448.03 15734.55 291.78 o 3 2 0 32.18 37.88 11.54 o 4 2 0 1114.46 1071.98 54.20 o 5 2 0 11480.59 10732.55 280.32 o 6 2 0 1099.13 1082.31 89.31 o 7 2 0 160.77 33.34 56.36 o 8 2 0 683.21 726.02 99.80 o 1 3 0 11619.82 11558.95 213.83 o 2 3 0 1658.36 1568.11 41.06 o 3 3 0 152.56 152.14 15.75 o 4 3 0 247.05 207.29 20.51 o 5 3 0 648.08 782.69 51.28 o 6 3 0 125.43 111.64 37.17 o 7 3 0 78.93 259.81 66.77 o 8 3 0 246.93 466.50 177.61 o 0 4 0 175.56 326.36 21.98 o 1 4 0 11228.42 11077.60 228.88 o 2 4 0 867.67 934.05 42.55 o 3 4 0 16145.87 16546.53 348.68 o 4 4 0 1999.55 2003.56 60.68 o 5 4 0 331.54 296.67 38.53 o 6 4 0 2664.45 2589.85 101.42 o 7 4 0 932.58 961.37 96.53 o 8 4 0 207.70 309.45 79.71 o 1 5 0 11919.89 12745.14 262.68 o 2 5 0 5.65 35.21 12.06 o 3 5 0 793.11 895.19 37.90 o 4 5 0 10.49 5.94 15.99 o 5 5 0 0.38 0.00 17.31 o 6 5 0 418.39 484.72 57.28 o 7 5 0 349.28 246.99 68.05 o 8 5 0 7.26 52.50 66.40 o 0 6 0 2649.11 2160.86 156.30 o 1 6 0 13382.40 14053.46 289.51 o 2 6 0 9503.07 9219.85 178.27 o 3 6 0 5091.92 5308.35 125.97 o 4 6 0 800.70 700.64 57.70 o 5 6 0 434.20 442.41 31.39 o 6 6 0 2798.68 2779.12 140.32 o 7 6 0 240.85 261.33 69.11 o 8 6 0 189.13 269.11 128.95 o 1 7 0 5540.62 5633.24 135.26 o 2 7 0 1049.16 1037.26 36.13 o 3 7 0 293.77 339.97 25.60 o 4 7 0 427.93 531.67 36.08 o 5 7 0 81.98 47.87 23.16 o 6 7 0 159.88 158.12 57.37 o 7 7 0 22.08 36.06 58.05 o 8 7 0 37.81 0.00 108.54 o 0 8 0 22515.01 25207.56 894.96 o 1 8 0 6943.64 7208.78 233.54 o 2 8 0 3838.57 3689.98 81.26 o 3 8 0 3612.10 3421.33 89.31 o 4 8 0 1527.17 1495.70 74.42 o 5 8 0 1472.71 1595.50 61.32 o 6 8 0 1224.11 1305.39 78.42 o 7 8 0 331.38 393.47 75.46 o 8 8 0 298.80 344.73 139.80 o 1 9 0 1027.12 1177.17 44.99 o 2 9 0 264.74 311.63 20.46 o 3 9 0 69.60 55.25 26.31 o 4 9 0 192.55 204.17 28.16 o 5 9 0 0.35 0.00 30.91 o 6 9 0 336.73 430.69 54.82 o 7 9 0 13.70 0.00 91.90 o 0 10 0 11547.58 11439.76 342.35 o 1 10 0 3054.58 3339.76 71.10 o 2 10 0 574.80 553.00 25.46 o 3 10 0 5861.44 6132.19 143.86 o 4 10 0 3686.04 3621.92 99.85 o 5 10 0 548.46 515.24 50.32 o 6 10 0 414.70 438.08 58.54 o 7 10 0 1305.15 1453.51 198.77 o 1 11 0 2685.44 2545.81 66.63 o 2 11 0 946.38 1019.31 35.84 o 3 11 0 537.33 567.95 32.30 o 4 11 0 252.03 308.55 38.75 o 5 11 0 301.04 300.40 44.02 o 6 11 0 106.42 54.62 63.38 o 7 11 0 0.08 0.00 103.77 o 0 12 0 55.06 147.10 29.25 o 1 12 0 3839.78 3796.21 169.91 o 2 12 0 11052.45 9772.56 425.48 o 3 12 0 810.60 723.66 41.25 o 4 12 0 703.81 742.62 48.78 o 5 12 0 2873.37 2732.30 147.81 o 6 12 0 568.23 542.98 87.49 o 7 12 0 309.74 337.42 138.64 o 1 13 0 2624.46 2369.65 65.83 o 2 13 0 415.12 482.08 31.14 o 3 13 0 498.56 498.01 32.99 o 4 13 0 236.40 213.88 33.64 o 5 13 0 498.03 445.04 78.52 o 6 13 0 6.24 0.00 125.11 o 7 13 0 2.97 138.93 128.80 o 0 14 0 11255.61 11488.90 350.32 o 1 14 0 376.02 332.79 34.59 o 2 14 0 810.56 897.80 78.63 o 3 14 0 3366.72 3057.71 150.30 o 4 14 0 1850.01 1640.41 402.69 o 5 14 0 111.85 61.87 116.72 o 6 14 0 542.14 350.67 86.08 o 7 14 0 932.80 1037.36 195.88 o 1 15 0 56.43 64.41 20.19 o 2 15 0 1603.16 1533.86 255.11 o 3 15 0 231.86 241.75 61.64 o 4 15 0 1741.44 1624.75 119.90 o 5 15 0 64.77 0.00 59.36 o 6 15 0 525.51 447.17 116.25 o 0 16 0 4.23 1.00 29.69 o 1 16 0 1368.07 1309.15 43.37 o 2 16 0 4251.02 3656.62 164.44 o 3 16 0 2604.94 2358.01 136.55 o 4 16 0 11.37 64.29 62.57 o 5 16 0 155.77 138.22 106.62 o 6 16 0 609.47 681.22 184.92 o 1 17 0 545.48 650.68 45.35 o 2 17 0 259.65 340.16 66.83 o 3 17 0 221.44 112.54 59.18 o 4 17 0 739.58 817.66 112.27 o 5 17 0 12.84 0.58 69.48 o 6 17 0 15.01 0.00 73.33 o 0 18 0 1574.06 1627.81 133.58 o 1 18 0 1581.92 1606.07 105.27 o 2 18 0 650.52 771.40 85.60 o 3 18 0 470.77 590.43 101.12 o 4 18 0 819.74 838.90 183.58 o 5 18 0 180.63 138.31 110.97 o 6 18 0 292.51 357.70 157.35 o 1 19 0 1316.95 1188.51 94.24 o 2 19 0 237.65 305.28 66.85 o 3 19 0 110.25 138.22 65.63 o 4 19 0 9.29 27.54 50.82 o 5 19 0 63.09 80.63 90.92 o 0 20 0 463.47 449.07 122.14 o 1 20 0 1347.28 1582.08 179.20 o 2 20 0 599.79 743.93 121.53 o 3 20 0 155.39 145.69 61.22 o 4 20 0 751.66 778.03 118.59 o 5 20 0 494.07 480.69 137.77 o 1 21 0 4.61 60.21 71.80 o 2 21 0 15.34 63.33 52.62 o 3 21 0 0.35 0.00 53.21 o 4 21 0 0.63 0.00 92.98 o 0 22 0 927.12 881.06 164.98 o 1 22 0 665.62 689.51 111.75 o 2 22 0 336.92 426.81 69.97 o 3 22 0 591.47 644.66 97.11 o 4 22 0 577.23 357.10 126.63 o 1 23 0 76.18 0.00 112.41 o 2 23 0 19.74 0.00 98.48 o 3 23 0 9.17 32.63 105.21 o 1 24 0 707.23 520.71 158.18 o 2 24 0 256.34 275.19 135.17 o 3 24 0 962.64 1159.22 189.51 o -8 1 1 103.59 174.84 71.63 o -7 1 1 55.20 161.77 100.73 o -6 1 1 999.73 1210.07 93.92 o -5 1 1 4484.96 4379.75 176.21 o -4 1 1 1433.22 1366.45 42.59 o -3 1 1 5974.00 5952.82 102.67 o -2 1 1 92.93 74.67 10.04 o -1 1 1 5.51 26.31 6.81 o 0 1 1 9304.82 7819.41 103.45 o 1 1 1 20873.10 21960.63 443.40 o 2 1 1 4992.59 4840.52 98.34 o 3 1 1 1595.53 1473.54 42.88 o 4 1 1 3772.20 3447.43 104.32 o 5 1 1 3534.77 3276.37 143.13 o 6 1 1 1145.71 1130.81 92.79 o 7 1 1 204.64 123.69 60.91 o 8 1 1 605.52 774.97 101.59 o -8 2 1 71.09 83.50 65.40 o -7 2 1 3.21 26.40 54.35 o -6 2 1 280.55 345.20 63.41 o -5 2 1 848.60 806.91 40.16 o -4 2 1 151.18 192.66 20.03 o -3 2 1 11.15 102.32 13.47 o -2 2 1 380.85 481.15 24.22 o -1 2 1 4517.28 5587.69 98.27 o 0 2 1 1406.28 1456.78 30.47 o 1 2 1 8893.83 8912.68 185.25 o 2 2 1 4763.93 4901.02 99.76 o 3 2 1 726.19 702.36 32.67 o 4 2 1 330.57 323.20 30.69 o 5 2 1 792.00 854.93 66.04 o 6 2 1 0.64 117.67 50.34 o 7 2 1 148.47 187.68 65.30 o 8 2 1 104.47 135.07 71.07 o -8 3 1 331.13 340.69 79.46 o -7 3 1 1443.53 1397.45 156.66 o -6 3 1 81.28 44.88 35.09 o -5 3 1 4953.33 4611.86 126.23 o -4 3 1 11406.10 11468.15 224.38 o -3 3 1 1609.50 1659.22 39.68 o -2 3 1 2995.46 3300.50 71.98 o -1 3 1 3504.18 3029.38 57.04 o 0 3 1 16640.03 17807.54 415.46 o 1 3 1 1583.30 1969.15 53.68 o 2 3 1 3616.57 3749.40 79.73 o 3 3 1 4471.03 4299.29 105.19 o 4 3 1 108.51 81.95 25.50 o 5 3 1 53.51 89.26 29.79 o 6 3 1 1518.45 1929.91 118.30 o 7 3 1 1056.73 897.34 95.39 o 8 3 1 33.75 129.47 153.59 o -8 4 1 70.14 122.99 70.23 o -7 4 1 79.25 83.13 57.47 o -6 4 1 16.97 0.28 33.67 o -5 4 1 9.70 0.00 32.93 o -4 4 1 2486.06 2486.64 85.83 o -3 4 1 1400.24 1309.90 72.24 o -2 4 1 224.52 263.36 15.99 o -1 4 1 6868.31 7591.55 192.12 o 0 4 1 55947.86 53873.11 967.25 o 1 4 1 65.16 81.69 11.07 o 2 4 1 1134.20 1069.69 46.55 o 3 4 1 714.38 683.17 33.66 o 4 4 1 261.01 288.09 33.35 o 5 4 1 141.71 121.50 32.92 o 6 4 1 0.29 0.00 35.43 o 7 4 1 76.19 161.66 96.78 o 8 4 1 65.65 57.36 66.92 o -8 5 1 714.52 515.67 90.88 o -7 5 1 325.81 477.54 77.20 o -6 5 1 4586.94 4792.79 154.29 o -5 5 1 561.72 506.18 34.33 o -4 5 1 67.67 121.89 23.29 o -3 5 1 15781.60 16153.44 341.29 o -2 5 1 23484.80 23335.19 428.63 o -1 5 1 391.68 377.26 28.24 o 0 5 1 3887.82 3771.40 83.92 o 1 5 1 31720.36 29927.75 539.46 o 2 5 1 3614.26 3699.33 88.65 o 3 5 1 1578.79 1676.95 54.39 o 4 5 1 3952.64 3747.56 95.62 o 5 5 1 287.23 405.36 68.72 o 6 5 1 171.06 192.15 41.51 o 7 5 1 582.03 440.76 79.29 o 8 5 1 485.76 594.18 95.29 o -8 6 1 137.62 341.76 133.79 o -7 6 1 283.67 434.33 95.01 o -6 6 1 0.71 57.57 38.06 o -5 6 1 951.55 980.54 47.09 o -4 6 1 4.68 7.29 21.01 o -3 6 1 15.83 33.24 17.10 o -2 6 1 2465.26 2259.65 53.98 o -1 6 1 5.40 19.07 17.97 o 0 6 1 13714.96 13425.67 432.14 o 1 6 1 400.25 389.72 19.21 o 2 6 1 9051.95 9020.06 194.75 o 3 6 1 1714.70 1677.05 54.98 o 4 6 1 2510.86 2506.32 84.20 o 5 6 1 426.55 569.46 58.27 o 6 6 1 56.93 86.37 40.30 o 7 6 1 5.31 0.00 54.72 o 8 6 1 0.24 147.69 120.63 o -8 7 1 1022.06 1133.89 190.53 o -7 7 1 205.80 217.17 66.44 o -6 7 1 1198.57 1103.97 71.28 o -5 7 1 569.57 604.30 39.97 o -4 7 1 8103.65 7431.09 174.73 o -3 7 1 700.09 710.08 39.86 o -2 7 1 18.97 44.74 12.92 o -1 7 1 28128.61 27958.61 666.39 o 0 7 1 4297.26 3845.90 88.18 o 1 7 1 1057.67 1011.38 36.89 o 2 7 1 17201.96 16583.71 345.09 o 3 7 1 10164.05 9543.34 211.86 o 4 7 1 186.33 191.60 28.36 o 5 7 1 984.88 979.13 43.81 o 6 7 1 1610.30 1684.38 86.17 o 7 7 1 707.67 729.60 185.13 o 8 7 1 192.79 193.56 120.99 o -8 8 1 36.74 60.78 118.38 o -7 8 1 48.67 138.09 61.92 o -6 8 1 158.38 163.75 50.65 o -5 8 1 1242.96 1263.92 82.89 o -4 8 1 452.31 493.68 36.62 o -3 8 1 2232.92 2164.85 87.12 o -2 8 1 4147.19 4017.63 100.26 o -1 8 1 712.80 553.19 53.63 o 0 8 1 58.21 36.39 13.97 o 1 8 1 17.10 18.75 17.35 o 2 8 1 3897.72 3652.68 89.60 o 3 8 1 1702.00 1648.28 72.99 o 4 8 1 4.03 11.43 22.36 o 5 8 1 488.80 526.62 37.28 o 6 8 1 153.81 193.11 46.10 o 7 8 1 0.99 80.16 62.40 o 8 8 1 60.31 37.41 117.66 o -8 9 1 293.75 476.42 151.02 o -7 9 1 130.10 102.68 114.04 o -6 9 1 1227.61 1448.46 150.70 o -5 9 1 798.59 772.80 63.99 o -4 9 1 333.01 392.58 31.62 o -3 9 1 10762.20 10136.49 222.18 o -2 9 1 9404.58 9090.52 299.00 o -1 9 1 152.57 72.58 45.09 o 0 9 1 3757.70 4593.98 105.69 o 1 9 1 23075.57 24102.40 491.49 o 2 9 1 447.37 509.06 28.65 o 3 9 1 836.39 821.60 81.24 o 4 9 1 3728.87 3759.36 103.67 o 5 9 1 3145.09 3074.67 96.40 o 6 9 1 51.33 38.93 40.14 o 7 9 1 847.82 634.68 147.76 o -7 10 1 163.21 102.97 114.55 o -6 10 1 336.04 232.92 68.57 o -5 10 1 567.27 606.44 114.66 o -4 10 1 97.30 124.79 27.66 o -3 10 1 13.67 11.26 14.22 o -2 10 1 2466.61 2177.09 138.75 o -1 10 1 2056.42 2187.22 52.94 o 0 10 1 3404.47 3379.99 83.57 o 1 10 1 10330.62 11649.23 246.04 o 2 10 1 1399.19 1282.90 62.68 o 3 10 1 834.24 828.18 38.22 o 4 10 1 71.03 108.97 26.41 o 5 10 1 53.22 27.85 28.40 o 6 10 1 96.61 42.68 50.30 o 7 10 1 132.77 133.29 114.76 o -7 11 1 547.12 621.65 151.38 o -6 11 1 10.28 6.71 60.22 o -5 11 1 1279.85 1240.06 69.48 o -4 11 1 3234.98 3164.74 119.43 o -3 11 1 2108.28 2168.18 84.20 o -2 11 1 1768.32 1794.24 98.40 o -1 11 1 1251.55 934.51 58.74 o 0 11 1 10227.40 10894.43 268.72 o 1 11 1 693.89 862.84 38.49 o 2 11 1 5319.48 5323.33 140.29 o 3 11 1 5627.88 5503.28 133.55 o 4 11 1 69.60 51.87 25.11 o 5 11 1 395.50 374.90 47.34 o 6 11 1 1677.42 1688.41 273.85 o 7 11 1 395.14 445.31 143.93 o -7 12 1 51.42 0.00 109.77 o -6 12 1 49.53 0.00 62.37 o -5 12 1 102.63 107.25 60.42 o -4 12 1 1079.86 1009.78 164.22 o -3 12 1 189.04 214.32 54.24 o -2 12 1 942.17 834.92 71.68 o -1 12 1 289.96 287.74 20.99 o 0 12 1 3015.79 3011.97 78.53 o 1 12 1 33.91 56.64 17.34 o 2 12 1 637.27 626.89 57.69 o 3 12 1 554.56 603.89 36.00 o 4 12 1 3.46 0.00 28.20 o 5 12 1 128.18 11.33 55.71 o 6 12 1 122.75 203.56 74.29 o 7 12 1 0.51 0.00 106.59 o -7 13 1 750.73 548.20 155.65 o -6 13 1 304.95 334.59 81.70 o -5 13 1 600.97 393.48 76.67 o -4 13 1 484.43 351.55 113.57 o -3 13 1 1590.10 1498.75 102.82 o -2 13 1 7201.54 6428.01 328.01 o -1 13 1 591.31 522.59 27.18 o 0 13 1 2271.71 2164.97 63.62 o 1 13 1 5530.76 5724.99 117.79 o 2 13 1 3641.19 3458.73 98.35 o 3 13 1 520.72 503.82 30.86 o 4 13 1 3295.68 3092.97 111.10 o 5 13 1 154.46 63.08 62.04 o 6 13 1 514.47 524.56 91.82 o 7 13 1 460.53 776.36 173.74 o -7 14 1 29.35 106.37 118.53 o -6 14 1 8.44 64.26 95.88 o -5 14 1 407.50 423.02 80.46 o -4 14 1 67.59 54.30 55.53 o -3 14 1 5.26 0.00 47.70 o -2 14 1 357.00 384.28 59.43 o -1 14 1 902.42 838.84 48.99 o 0 14 1 441.10 489.88 30.00 o 1 14 1 195.83 182.15 24.97 o 2 14 1 106.75 96.60 19.75 o 3 14 1 52.96 68.10 28.99 o 4 14 1 419.80 381.41 71.47 o 5 14 1 0.63 0.00 55.53 o 6 14 1 17.28 0.00 61.72 o 7 14 1 27.81 200.29 134.88 o -6 15 1 703.54 721.13 104.56 o -5 15 1 1713.89 1467.11 124.34 o -4 15 1 66.02 20.78 57.33 o -3 15 1 992.32 1035.03 94.86 o -2 15 1 2788.68 2558.42 137.67 o -1 15 1 1547.18 1554.21 71.84 o 0 15 1 1366.79 1218.42 45.21 o 1 15 1 981.16 840.21 50.61 o 2 15 1 2239.34 2141.29 64.72 o 3 15 1 818.06 824.74 140.34 o 4 15 1 2525.67 2287.26 135.78 o 5 15 1 378.02 347.69 82.71 o 6 15 1 501.62 412.73 92.91 o -6 16 1 49.57 82.53 78.56 o -5 16 1 4.07 0.00 59.07 o -4 16 1 208.66 93.40 63.96 o -3 16 1 76.61 8.38 53.44 o -2 16 1 509.62 395.51 65.65 o -1 16 1 349.88 393.63 42.85 o 0 16 1 32.26 15.97 20.99 o 1 16 1 294.37 277.40 43.38 o 2 16 1 20.01 57.67 48.32 o 3 16 1 2.40 0.00 98.56 o 4 16 1 311.67 318.53 58.22 o 5 16 1 1.47 30.40 64.71 o 6 16 1 0.45 36.61 75.66 o -6 17 1 83.48 128.76 81.76 o -5 17 1 1203.31 1200.90 215.53 o -4 17 1 787.76 783.95 97.79 o -3 17 1 602.07 787.61 151.13 o -2 17 1 625.54 578.45 102.14 o -1 17 1 3508.90 3237.51 119.85 o 0 17 1 664.83 623.10 40.40 o 1 17 1 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