#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017703.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_2017703_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 99.242 _cell_angle_gamma 90.000 _cell_length_a 6.8689 _cell_length_b 20.3896 _cell_length_c 18.3330 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.7793 _[local]_cod_data_source_file fg3170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk11 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.57 _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 1976.29 1841.05 62.90 o 2 0 0 185.38 149.47 20.84 o 3 0 0 2989.95 2768.52 76.49 o 4 0 0 3857.11 4087.22 87.69 o 5 0 0 5187.68 5179.94 183.77 o 6 0 0 4738.79 4462.20 128.24 o 7 0 0 77.52 144.13 52.50 o 8 0 0 6.02 0.00 35.54 o 1 1 0 11806.03 11649.11 241.96 o 2 1 0 292.38 279.87 14.39 o 3 1 0 78.66 104.84 10.08 o 4 1 0 66.58 47.60 8.70 o 5 1 0 252.83 289.16 16.64 o 6 1 0 82.68 114.98 21.77 o 7 1 0 32.32 31.61 27.38 o 8 1 0 46.89 49.25 33.71 o 0 2 0 19023.77 16441.74 1599.18 o 1 2 0 24322.38 24983.06 490.65 o 2 2 0 5224.50 5523.73 123.84 o 3 2 0 365.68 323.32 12.13 o 4 2 0 3796.48 3688.30 61.64 o 5 2 0 8496.04 8962.06 146.09 o 6 2 0 714.13 809.77 43.87 o 7 2 0 453.77 441.24 53.59 o 8 2 0 694.58 790.53 107.81 o 1 3 0 2672.93 2849.19 48.90 o 2 3 0 654.13 631.30 25.62 o 3 3 0 396.77 413.60 28.74 o 4 3 0 0.33 0.00 11.19 o 5 3 0 430.71 554.14 41.24 o 6 3 0 2.76 30.34 18.85 o 7 3 0 143.16 93.44 86.76 o 8 3 0 152.28 219.73 47.46 o 0 4 0 2831.32 2741.40 90.65 o 1 4 0 12036.46 11599.92 176.66 o 2 4 0 84.05 60.66 11.00 o 3 4 0 13081.58 13037.05 294.20 o 4 4 0 963.65 910.73 45.89 o 5 4 0 1375.33 1231.31 48.61 o 6 4 0 3210.75 3157.95 91.02 o 7 4 0 675.52 704.46 179.66 o 8 4 0 244.95 373.33 58.37 o 1 5 0 6276.49 6360.51 102.29 o 2 5 0 34.73 47.57 5.07 o 3 5 0 84.27 102.21 19.03 o 4 5 0 139.99 148.52 24.42 o 5 5 0 74.81 55.08 17.83 o 6 5 0 167.68 221.59 29.66 o 7 5 0 412.22 415.31 49.84 o 8 5 0 0.13 7.88 34.78 o 0 6 0 4643.56 4585.23 87.02 o 1 6 0 12898.25 13200.88 179.44 o 2 6 0 6720.49 6502.60 108.27 o 3 6 0 6444.38 6125.66 156.42 o 4 6 0 1259.99 1115.76 64.17 o 5 6 0 292.47 266.96 33.91 o 6 6 0 3117.86 2913.61 107.73 o 7 6 0 280.77 297.77 56.50 o 8 6 0 290.86 325.87 54.61 o 1 7 0 6566.62 6831.06 98.93 o 2 7 0 1091.89 1123.09 29.59 o 3 7 0 84.88 148.62 35.98 o 4 7 0 258.78 301.44 33.33 o 5 7 0 92.37 62.98 27.60 o 6 7 0 128.44 130.49 26.60 o 7 7 0 31.34 36.59 23.52 o 8 7 0 31.69 37.30 52.76 o 0 8 0 22562.66 24568.52 419.63 o 1 8 0 7298.74 7563.48 109.72 o 2 8 0 3624.36 3493.74 77.46 o 3 8 0 3860.39 3955.10 84.92 o 4 8 0 1761.28 1656.21 69.15 o 5 8 0 1283.81 1287.49 65.34 o 6 8 0 1538.83 1451.80 61.49 o 7 8 0 255.86 273.20 36.26 o 8 8 0 406.81 437.54 61.86 o 1 9 0 2209.61 2514.77 45.48 o 2 9 0 424.66 416.99 45.75 o 3 9 0 0.93 11.04 6.76 o 4 9 0 67.12 75.95 26.49 o 5 9 0 27.44 7.91 32.46 o 6 9 0 252.28 169.11 34.77 o 7 9 0 1.16 0.00 22.44 o 8 9 0 5.15 0.00 40.00 o 0 10 0 8353.97 8280.35 155.37 o 1 10 0 3107.06 3316.86 64.66 o 2 10 0 2023.50 1959.07 53.96 o 3 10 0 5339.81 5359.22 95.57 o 4 10 0 3200.32 3116.59 106.12 o 5 10 0 816.03 797.52 57.09 o 6 10 0 485.42 596.99 56.14 o 7 10 0 1147.04 1150.07 65.25 o 8 10 0 417.42 492.30 93.23 o 1 11 0 713.09 711.53 30.94 o 2 11 0 501.89 463.93 26.59 o 3 11 0 75.22 80.36 16.98 o 4 11 0 17.34 0.00 18.32 o 5 11 0 468.76 445.99 53.16 o 6 11 0 248.36 221.74 40.36 o 7 11 0 11.97 17.54 24.94 o 0 12 0 1304.43 1326.01 51.38 o 1 12 0 3551.24 3645.65 105.23 o 2 12 0 7627.11 7500.30 153.93 o 3 12 0 1734.79 1612.51 54.58 o 4 12 0 1488.48 1492.88 123.97 o 5 12 0 2350.90 2137.88 91.66 o 6 12 0 354.25 264.61 43.01 o 7 12 0 657.43 674.21 55.70 o 1 13 0 952.25 851.06 66.70 o 2 13 0 189.61 236.47 22.89 o 3 13 0 76.80 83.58 16.23 o 4 13 0 577.73 519.34 65.02 o 5 13 0 404.12 416.97 47.91 o 6 13 0 3.97 15.69 26.28 o 7 13 0 0.32 51.58 36.76 o 0 14 0 7390.96 7305.58 227.70 o 1 14 0 639.03 542.03 38.35 o 2 14 0 2549.72 2363.52 68.42 o 3 14 0 2409.93 2389.74 68.89 o 4 14 0 1069.17 908.98 58.86 o 5 14 0 591.33 596.95 56.07 o 6 14 0 726.81 763.14 114.12 o 7 14 0 805.02 881.26 77.60 o 1 15 0 185.97 138.49 59.95 o 2 15 0 1368.38 1327.57 50.62 o 3 15 0 982.06 957.20 42.78 o 4 15 0 1270.22 1211.78 69.78 o 5 15 0 155.80 213.77 38.96 o 6 15 0 313.59 294.37 47.14 o 7 15 0 31.23 41.32 56.97 o 0 16 0 393.74 360.96 33.19 o 1 16 0 1367.21 1344.95 85.86 o 2 16 0 2536.24 2438.69 86.44 o 3 16 0 3543.63 3268.49 89.00 o 4 16 0 127.31 158.46 33.55 o 5 16 0 138.26 178.29 37.21 o 6 16 0 601.55 578.33 94.75 o 1 17 0 94.12 78.38 18.48 o 2 17 0 114.04 163.42 29.69 o 3 17 0 50.48 13.81 17.30 o 4 17 0 396.95 480.33 50.41 o 5 17 0 0.05 0.00 24.10 o 6 17 0 0.14 15.34 30.63 o 0 18 0 850.25 973.20 53.62 o 1 18 0 2024.97 1941.44 104.88 o 2 18 0 1419.31 1518.96 68.60 o 3 18 0 419.76 449.35 40.52 o 4 18 0 513.58 589.47 123.71 o 5 18 0 390.78 396.23 53.26 o 6 18 0 413.49 525.14 63.58 o 1 19 0 784.16 734.40 43.23 o 2 19 0 136.00 174.20 26.68 o 3 19 0 37.73 31.46 40.36 o 4 19 0 43.14 46.52 27.78 o 5 19 0 51.36 73.92 48.44 o 0 20 0 748.81 606.24 66.77 o 1 20 0 1386.15 1382.90 78.54 o 2 20 0 597.40 637.40 43.35 o 3 20 0 200.67 213.26 38.72 o 4 20 0 999.15 967.99 72.15 o 5 20 0 456.32 467.79 57.98 o 1 21 0 0.04 6.86 18.25 o 2 21 0 8.64 17.58 22.92 o 3 21 0 1.32 25.86 26.29 o 4 21 0 10.11 40.65 30.29 o 5 21 0 22.82 27.13 58.64 o 0 22 0 1114.61 1297.03 70.26 o 1 22 0 641.16 648.77 45.77 o 2 22 0 445.84 450.49 40.60 o 3 22 0 620.86 655.80 62.50 o 4 22 0 673.86 689.17 68.01 o 1 23 0 76.33 77.42 34.31 o 2 23 0 8.71 0.15 20.44 o 3 23 0 24.99 0.00 29.20 o 4 23 0 83.63 73.91 37.65 o 0 24 0 289.07 315.80 74.85 o 1 24 0 857.87 1035.74 58.67 o 2 24 0 288.36 286.43 45.10 o 3 24 0 1190.08 1218.19 84.66 o 1 25 0 6.04 19.67 27.78 o 2 25 0 57.25 43.28 31.62 o 0 26 0 184.46 196.72 73.76 o -8 1 1 90.55 145.43 40.32 o -7 1 1 123.06 122.50 34.65 o -6 1 1 739.38 745.41 31.06 o -5 1 1 4531.97 4550.19 87.20 o -4 1 1 1963.50 1911.01 38.77 o -3 1 1 4435.29 4378.70 69.63 o -2 1 1 19.90 22.43 5.34 o -1 1 1 241.27 251.91 7.36 o 1 1 1 17960.36 18254.97 223.74 o 2 1 1 5284.14 5264.14 77.18 o 3 1 1 2373.84 2164.08 55.76 o 4 1 1 3103.08 2978.66 69.24 o 5 1 1 4005.48 3976.73 70.18 o 6 1 1 1644.69 1608.48 61.10 o 7 1 1 191.45 173.23 44.44 o 8 1 1 478.58 633.20 122.60 o -8 2 1 61.28 75.27 56.85 o -7 2 1 27.99 47.76 28.50 o -6 2 1 440.47 421.21 33.84 o -5 2 1 530.82 588.39 21.56 o -4 2 1 4.93 12.72 6.90 o -3 2 1 164.44 198.68 11.80 o -2 2 1 1864.53 1989.13 43.39 o -1 2 1 5774.57 6118.22 94.92 o 0 2 1 3809.67 3834.42 42.30 o 1 2 1 8586.18 8705.75 115.16 o 2 2 1 2170.58 2246.00 34.26 o 3 2 1 269.82 289.16 15.06 o 4 2 1 925.38 862.04 26.75 o 5 2 1 311.20 311.20 15.75 o 6 2 1 22.61 20.09 23.40 o 7 2 1 62.83 57.61 35.39 o 8 2 1 66.63 61.51 38.19 o -8 3 1 229.31 242.62 56.59 o -7 3 1 1455.14 1425.69 79.59 o -6 3 1 270.39 314.47 40.99 o -5 3 1 3841.02 3783.55 74.86 o -4 3 1 8515.69 8459.41 140.97 o -3 3 1 3715.18 3571.90 137.28 o -2 3 1 5412.23 5607.63 99.42 o -1 3 1 532.70 532.17 18.99 o 0 3 1 15292.33 15685.63 241.79 o 1 3 1 6547.66 6843.25 96.50 o 2 3 1 2725.43 2810.10 62.63 o 3 3 1 2057.63 1976.35 64.71 o 4 3 1 434.61 440.09 25.40 o 5 3 1 225.92 228.10 26.61 o 6 3 1 1419.53 1537.91 70.18 o 7 3 1 1100.09 1336.19 86.29 o 8 3 1 80.07 156.24 44.17 o -8 4 1 71.63 6.52 31.35 o -7 4 1 181.69 197.14 39.87 o -6 4 1 8.96 0.00 16.91 o -5 4 1 157.75 163.43 23.03 o -4 4 1 881.21 888.14 37.01 o -3 4 1 360.05 376.61 28.59 o -2 4 1 558.03 586.91 14.96 o -1 4 1 5341.81 5523.52 87.67 o 0 4 1 35737.25 37081.86 482.36 o 1 4 1 21.66 39.42 5.95 o 2 4 1 40.60 14.75 13.81 o 3 4 1 174.51 162.84 21.80 o 4 4 1 2.79 5.09 14.22 o 5 4 1 10.63 4.17 14.74 o 6 4 1 1.51 9.38 18.28 o 7 4 1 29.87 55.48 31.07 o 8 4 1 75.93 55.25 36.00 o -8 5 1 1097.93 1286.18 129.62 o -7 5 1 349.41 389.64 38.49 o -6 5 1 2654.32 2707.08 82.76 o -5 5 1 1176.20 1073.14 63.17 o -4 5 1 980.51 885.45 45.93 o -3 5 1 9333.95 9319.19 236.32 o -2 5 1 18752.94 18565.52 321.28 o -1 5 1 877.99 799.84 26.70 o 0 5 1 4605.77 4581.98 66.68 o 1 5 1 15956.64 16025.34 217.45 o 2 5 1 5174.62 5219.04 88.53 o 3 5 1 5563.13 5615.98 144.64 o 4 5 1 1897.37 1745.19 67.46 o 5 5 1 4.48 31.46 20.54 o 6 5 1 812.49 880.20 49.83 o 7 5 1 660.55 695.08 124.66 o 8 5 1 405.32 735.29 107.41 o -8 6 1 79.78 63.12 42.48 o -7 6 1 57.08 55.72 24.17 o -6 6 1 42.95 49.43 25.73 o -5 6 1 153.03 203.80 25.50 o -4 6 1 367.79 351.65 83.36 o -3 6 1 561.58 492.02 33.63 o -2 6 1 59.80 82.01 13.84 o -1 6 1 79.93 55.52 6.21 o 0 6 1 4738.39 4720.99 69.84 o 1 6 1 260.45 237.04 11.90 o 2 6 1 2556.36 2754.03 46.55 o 3 6 1 536.71 502.48 48.58 o 4 6 1 793.59 811.26 45.31 o 5 6 1 43.75 43.58 22.87 o 6 6 1 6.08 7.50 19.09 o 7 6 1 139.99 190.44 31.94 o 8 6 1 1.74 6.66 34.02 o -8 7 1 814.50 913.87 78.56 o -7 7 1 301.91 286.98 37.01 o -6 7 1 2360.02 2192.74 74.94 o -5 7 1 184.31 283.34 36.04 o -4 7 1 4934.48 4524.66 130.68 o -3 7 1 3165.44 3229.78 97.06 o -2 7 1 655.35 657.99 39.58 o -1 7 1 14060.12 14240.92 214.07 o 0 7 1 3755.13 3676.23 63.49 o 1 7 1 367.38 395.93 15.84 o 2 7 1 14072.89 13501.02 213.18 o 3 7 1 5151.08 4958.33 134.35 o 4 7 1 855.52 835.43 47.93 o 5 7 1 1572.34 1542.73 71.39 o 6 7 1 1048.00 1044.83 54.76 o 7 7 1 689.56 597.26 50.08 o 8 7 1 284.96 408.94 61.19 o -8 8 1 97.14 174.63 44.52 o -7 8 1 0.44 6.72 22.42 o -6 8 1 47.47 5.07 22.09 o -5 8 1 498.25 372.50 77.07 o -4 8 1 12.73 19.11 17.27 o -3 8 1 823.55 834.40 34.41 o -2 8 1 690.51 757.74 28.39 o -1 8 1 323.73 311.60 14.41 o 0 8 1 2242.73 2331.10 45.36 o 1 8 1 37.92 70.92 8.80 o 2 8 1 529.16 466.82 18.88 o 3 8 1 603.47 681.70 23.80 o 4 8 1 349.54 312.98 77.19 o 5 8 1 36.28 39.33 64.08 o 6 8 1 358.50 326.80 43.71 o 7 8 1 43.50 39.36 24.53 o 8 8 1 44.89 35.07 34.21 o -8 9 1 588.91 655.67 71.44 o -7 9 1 148.45 142.86 30.76 o -6 9 1 582.92 649.24 46.11 o -5 9 1 1326.50 1226.61 64.42 o -4 9 1 1434.86 1463.10 66.01 o -3 9 1 5990.10 5616.92 329.60 o -2 9 1 7665.11 7592.16 126.35 o -1 9 1 869.69 881.69 30.12 o 0 9 1 4135.43 4741.10 81.56 o 1 9 1 12951.05 13672.64 189.61 o 2 9 1 888.01 906.00 27.28 o 3 9 1 3294.89 3284.96 62.33 o 4 9 1 2288.51 2301.47 125.18 o 5 9 1 2317.24 2183.28 136.26 o 6 9 1 9.52 4.81 24.14 o 7 9 1 1009.02 1103.09 63.59 o 8 9 1 415.27 441.88 90.78 o -8 10 1 11.91 0.00 48.81 o -7 10 1 79.73 51.01 26.93 o -6 10 1 350.28 368.61 56.68 o -5 10 1 71.65 23.31 22.89 o -4 10 1 10.38 1.37 38.06 o -3 10 1 276.88 291.55 19.94 o -2 10 1 333.68 307.75 21.35 o -1 10 1 2632.28 2915.77 72.39 o 0 10 1 598.09 740.40 23.55 o 1 10 1 9612.19 10786.39 174.62 o 2 10 1 37.96 40.76 9.81 o 3 10 1 246.83 254.64 14.72 o 4 10 1 88.59 83.60 23.65 o 5 10 1 485.71 453.32 46.27 o 6 10 1 77.53 51.88 28.26 o 7 10 1 35.20 32.54 26.30 o -7 11 1 603.22 738.52 56.03 o -6 11 1 86.21 68.59 29.59 o -5 11 1 926.52 955.62 63.60 o -4 11 1 1887.98 1955.28 80.02 o -3 11 1 4499.25 4280.55 122.97 o -2 11 1 2887.50 2886.43 72.44 o -1 11 1 85.23 24.98 8.54 o 0 11 1 9718.84 10244.19 167.14 o 1 11 1 2474.39 2791.88 69.58 o 2 11 1 5055.72 4991.76 108.95 o 3 11 1 3367.66 3403.21 106.55 o 4 11 1 380.98 443.81 42.87 o 5 11 1 642.86 616.26 53.49 o 6 11 1 1402.06 1279.91 75.77 o 7 11 1 511.46 601.72 53.33 o -7 12 1 18.26 34.01 26.10 o -6 12 1 105.54 93.09 33.19 o -5 12 1 95.61 93.09 37.97 o -4 12 1 593.29 490.20 83.24 o -3 12 1 28.33 27.30 12.86 o -2 12 1 210.09 290.42 23.35 o -1 12 1 583.72 495.31 77.29 o 0 12 1 1042.53 1110.89 40.09 o 1 12 1 53.80 56.84 17.39 o 2 12 1 55.63 54.87 13.93 o 3 12 1 252.75 275.67 18.19 o 4 12 1 2.99 12.49 21.43 o 5 12 1 251.40 177.90 34.99 o 6 12 1 103.49 100.65 34.90 o 7 12 1 2.84 40.75 33.15 o -7 13 1 837.80 740.31 57.83 o -6 13 1 147.79 192.47 56.23 o -5 13 1 756.74 728.64 59.04 o -4 13 1 807.44 733.71 54.09 o -3 13 1 1134.75 1186.82 43.66 o -2 13 1 6850.18 6993.21 147.76 o -1 13 1 1352.53 1206.39 53.37 o 0 13 1 2504.34 2304.77 80.92 o 1 13 1 3841.64 3892.29 112.32 o 2 13 1 4265.55 4161.80 183.49 o 3 13 1 1048.10 880.47 54.12 o 4 13 1 2878.95 2798.95 103.89 o 5 13 1 91.18 123.92 32.95 o 6 13 1 676.55 706.05 64.10 o 7 13 1 556.03 556.44 63.84 o -7 14 1 64.48 98.95 32.09 o -6 14 1 15.98 30.68 29.24 o -5 14 1 225.82 245.35 40.32 o -4 14 1 17.38 33.92 22.87 o -3 14 1 3.68 9.42 13.06 o -2 14 1 239.61 308.07 26.31 o -1 14 1 848.81 881.50 46.43 o 0 14 1 203.38 238.36 25.02 o 1 14 1 341.66 326.58 31.25 o 2 14 1 25.20 47.85 14.91 o 3 14 1 3.95 0.00 13.48 o 4 14 1 776.27 718.42 189.44 o 5 14 1 6.01 17.59 31.52 o 6 14 1 3.19 45.97 31.08 o 7 14 1 46.41 104.93 39.55 o -7 15 1 149.04 120.50 43.11 o -6 15 1 784.13 944.17 74.72 o -5 15 1 1934.86 1785.88 87.20 o -4 15 1 97.45 165.30 54.37 o -3 15 1 1046.47 1107.08 45.92 o -2 15 1 2851.30 2811.10 78.68 o -1 15 1 1700.09 1869.95 89.17 o 0 15 1 1629.70 1434.85 72.54 o 1 15 1 1062.62 846.31 46.73 o 2 15 1 2023.86 2033.85 79.85 o 3 15 1 945.70 912.13 41.73 o 4 15 1 2527.42 2345.66 137.11 o 5 15 1 385.50 458.58 52.35 o 6 15 1 539.15 534.75 59.39 o 7 15 1 169.77 214.06 62.14 o -6 16 1 35.15 8.51 30.02 o -5 16 1 13.78 30.92 49.76 o -4 16 1 224.92 177.40 66.04 o -3 16 1 147.42 167.26 23.79 o -2 16 1 391.57 420.52 38.27 o -1 16 1 334.27 406.82 60.25 o 0 16 1 0.01 5.44 9.88 o 1 16 1 295.89 306.14 32.11 o 2 16 1 0.54 6.64 14.23 o 3 16 1 0.64 11.58 16.14 o 4 16 1 406.56 413.32 106.73 o 5 16 1 1.46 26.73 26.66 o 6 16 1 5.93 5.40 29.15 o -6 17 1 146.53 137.93 44.58 o -5 17 1 1326.78 1393.92 81.75 o -4 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