#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016524.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_2016524_Fobs loop_ _publ_author_name 'Govor, Evgeniy V.' 'Lysenko, Andrey B.' 'Domasevitch, Konstantin V.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' _publ_section_title ; Copper(II) and cadmium(II) isothiocyanate coordination polymers with 4,4'-bi-1,2,4-triazole ; _journal_coeditor_code SQ3120 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m117 _journal_page_last m120 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.440 _cell_angle_beta 81.158 _cell_angle_gamma 82.847 _cell_length_a 7.0920 _cell_length_b 10.4867 _cell_length_c 13.8358 _exptl_crystal_F_000 598.00 _reflns_d_resolution_high 0.7577 _[local]_cod_data_source_file sq3120IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' DOM92' _shelx_refln_list_code 4 _shelx_F_calc_maximum 145.93 _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 1 0 0 276.66 343.45 13.73 o 2 0 0 1212.94 1347.70 33.37 o 3 0 0 1930.36 2136.49 48.45 o 4 0 0 4819.98 4893.50 84.81 o 5 0 0 42.76 20.06 36.43 o 6 0 0 210.93 196.81 17.43 o 7 0 0 598.51 541.33 29.24 o 8 0 0 454.55 470.25 26.11 o 9 0 0 22.57 37.71 32.59 o -9 1 0 63.97 19.28 33.44 o -8 1 0 4.89 47.46 23.48 o -7 1 0 841.67 813.84 38.49 o -6 1 0 4529.53 4398.35 107.58 o -5 1 0 0.47 -10.74 15.44 o -4 1 0 65.84 51.87 17.01 o -3 1 0 3930.77 4059.67 68.09 o -2 1 0 1665.34 1712.35 40.20 o -1 1 0 558.19 527.17 19.21 o 0 1 0 85.80 111.81 3.79 o 1 1 0 7313.94 6817.25 55.93 o 2 1 0 305.96 309.94 15.08 o 3 1 0 361.48 333.56 16.44 o 4 1 0 646.26 641.30 29.03 o 5 1 0 3696.21 3639.37 85.03 o 6 1 0 2630.08 2468.63 79.83 o 7 1 0 65.30 59.91 22.70 o 8 1 0 97.13 103.24 17.36 o 9 1 0 688.28 731.30 33.80 o -8 2 0 23.87 14.52 32.37 o -7 2 0 67.80 19.85 29.39 o -6 2 0 141.62 115.12 15.08 o -5 2 0 4705.02 4626.32 106.59 o -4 2 0 56.52 43.83 18.36 o -3 2 0 1679.82 1724.31 50.87 o -2 2 0 209.42 260.20 15.23 o 0 2 0 555.24 605.65 19.14 o 1 2 0 110.25 150.70 10.89 o 2 2 0 3058.54 3217.72 54.64 o 3 2 0 9509.14 9181.64 103.88 o 4 2 0 87.38 90.43 9.32 o 5 2 0 49.15 21.56 17.01 o 6 2 0 1137.31 1183.48 54.93 o 7 2 0 1811.33 1819.65 74.50 o 8 2 0 0.92 -2.70 22.41 o 9 2 0 68.34 67.03 20.56 o -8 3 0 189.94 185.21 23.27 o -7 3 0 2531.83 2454.33 100.18 o -6 3 0 91.26 110.57 15.16 o -5 3 0 115.86 138.18 12.59 o -4 3 0 2717.22 2721.51 77.06 o -3 3 0 1845.42 1875.79 55.64 o -2 3 0 535.27 618.17 29.74 o -1 3 0 11864.77 10900.68 106.52 o 1 3 0 3088.23 3222.13 54.43 o 2 3 0 100.31 110.50 8.75 o 3 3 0 1411.45 1531.98 47.67 o 4 3 0 3254.19 3343.95 77.06 o 5 3 0 2446.25 2490.05 74.14 o 6 3 0 539.73 512.94 25.05 o 7 3 0 173.89 172.19 17.86 o 8 3 0 922.98 942.06 42.41 o 9 3 0 191.12 166.35 23.27 o -8 4 0 6.80 30.52 29.39 o -7 4 0 2.39 -9.11 27.18 o -6 4 0 2212.97 2209.71 92.36 o -5 4 0 334.54 313.35 20.28 o -4 4 0 65.81 76.35 28.53 o -3 4 0 14.93 -17.43 17.43 o -2 4 0 9966.84 9648.18 120.60 o -1 4 0 1338.65 1476.13 44.61 o 0 4 0 4194.53 4360.09 58.90 o 1 4 0 6683.86 6411.25 85.03 o 2 4 0 14920.95 12965.80 129.35 o 3 4 0 441.95 435.67 21.70 o 4 4 0 866.39 883.36 43.76 o 5 4 0 288.42 297.91 17.29 o 6 4 0 3171.32 2997.72 93.42 o 7 4 0 191.52 161.16 18.07 o 8 4 0 39.42 60.84 15.58 o 9 4 0 438.71 506.18 31.09 o -8 5 0 238.57 209.05 25.26 o -7 5 0 9.57 13.31 34.15 o -6 5 0 1.45 8.47 25.40 o -5 5 0 2776.23 2805.89 97.91 o -4 5 0 795.46 845.79 43.83 o -3 5 0 53.25 49.17 19.85 o -2 5 0 1170.43 1166.54 48.88 o -1 5 0 4430.68 4413.01 83.11 o 0 5 0 5155.22 5145.36 155.04 o 1 5 0 332.97 367.29 17.08 o 2 5 0 286.33 303.18 15.16 o 3 5 0 3550.54 3589.42 78.98 o 4 5 0 124.75 120.32 12.81 o 5 5 0 909.01 913.52 47.25 o 6 5 0 34.42 48.74 13.16 o 7 5 0 1389.64 1500.67 66.53 o 8 5 0 734.00 777.41 34.01 o -7 6 0 325.00 301.54 25.97 o -6 6 0 2.09 30.38 41.27 o -5 6 0 0.87 18.21 23.12 o -4 6 0 4.55 54.29 20.78 o -3 6 0 1638.75 1543.79 68.45 o -2 6 0 953.88 1034.13 50.23 o -1 6 0 3069.66 3061.33 75.49 o 0 6 0 3206.40 3355.26 68.45 o 1 6 0 8450.71 8348.09 117.19 o 2 6 0 774.32 716.65 34.08 o 3 6 0 49.70 -11.17 29.31 o 4 6 0 2558.35 2570.66 81.97 o 5 6 0 4232.19 4063.30 110.64 o 6 6 0 99.22 110.64 33.80 o 7 6 0 15.71 -14.16 31.88 o 8 6 0 804.35 774.00 37.43 o -7 7 0 150.86 211.89 26.26 o -6 7 0 745.98 843.01 43.76 o -5 7 0 1399.51 1490.21 68.66 o -4 7 0 505.06 525.18 26.11 o -3 7 0 352.41 316.27 19.64 o -2 7 0 1976.03 2159.54 75.99 o -1 7 0 4031.34 4118.37 96.20 o 0 7 0 507.12 499.47 20.65 o 1 7 0 0.38 -9.46 14.94 o 2 7 0 3412.70 3327.51 84.60 o 3 7 0 1275.03 1260.53 57.56 o 4 7 0 314.09 280.48 19.57 o 5 7 0 531.14 526.46 26.82 o 6 7 0 1213.73 1191.45 60.55 o 7 7 0 323.01 382.37 25.26 o 8 7 0 127.19 159.03 23.41 o -6 8 0 16.47 -17.79 31.66 o -5 8 0 349.72 412.47 26.54 o -4 8 0 956.68 988.52 52.37 o -3 8 0 0.84 -9.61 20.63 o -2 8 0 825.59 759.98 34.37 o -1 8 0 83.86 68.80 24.48 o 0 8 0 1119.47 1069.81 60.52 o 1 8 0 151.34 160.02 14.02 o 2 8 0 179.32 195.95 15.08 o 3 8 0 2065.55 1970.71 77.84 o 4 8 0 3384.89 2989.75 102.82 o 5 8 0 400.64 367.36 24.62 o 6 8 0 10.34 8.61 24.76 o 7 8 0 826.36 766.81 38.28 o 8 8 0 1287.24 1253.49 46.75 o -6 9 0 137.64 180.87 22.84 o -5 9 0 51.31 33.73 38.49 o -4 9 0 13.66 -2.99 27.54 o -3 9 0 1357.91 1476.20 65.39 o -2 9 0 1765.14 1687.16 77.84 o -1 9 0 69.64 64.96 23.76 o 0 9 0 58.30 68.48 26.44 o 1 9 0 2351.88 2181.74 80.90 o 2 9 0 2194.32 2195.83 85.31 o 3 9 0 90.45 74.57 15.65 o 4 9 0 52.92 87.02 27.82 o 5 9 0 1519.41 1744.30 81.40 o 6 9 0 21.55 18.57 29.31 o 7 9 0 520.32 481.35 31.73 o -5 10 0 170.42 219.93 24.69 o -4 10 0 318.43 360.10 25.83 o -3 10 0 55.65 35.86 35.08 o -2 10 0 19.67 24.26 26.04 o -1 10 0 1024.66 943.34 49.45 o 0 10 0 108.66 121.63 20.39 o 1 10 0 39.02 36.22 22.56 o 2 10 0 530.85 523.54 26.54 o 3 10 0 2637.64 2739.01 99.04 o 4 10 0 200.77 193.04 19.57 o 5 10 0 181.44 108.86 48.03 o 6 10 0 620.78 631.41 34.01 o 7 10 0 913.64 945.54 41.98 o -4 11 0 308.25 306.31 27.96 o -3 11 0 638.51 582.95 33.16 o -2 11 0 55.54 75.35 30.67 o -1 11 0 37.22 45.61 38.71 o 0 11 0 968.99 971.45 33.64 o 1 11 0 803.37 931.46 40.84 o 2 11 0 215.13 193.18 21.13 o 3 11 0 262.00 256.79 22.13 o 4 11 0 874.73 919.50 44.83 o 5 11 0 239.06 258.57 23.69 o 6 11 0 241.53 280.27 27.04 o -3 12 0 160.60 165.29 23.27 o -2 12 0 495.28 517.63 30.17 o -1 12 0 0.07 -25.47 31.95 o 0 12 0 138.03 120.70 32.22 o 1 12 0 33.91 9.18 33.94 o 2 12 0 1348.00 1324.93 61.48 o 3 12 0 93.07 88.16 35.29 o 4 12 0 0.14 -3.42 31.59 o 5 12 0 322.15 357.33 30.31 o -2 13 0 23.04 -30.17 43.97 o -1 13 0 474.06 486.11 30.67 o 0 13 0 237.67 236.29 19.85 o 1 13 0 63.27 -24.33 40.70 o 2 13 0 56.36 45.18 35.29 o 3 13 0 927.72 1042.24 41.77 o 4 13 0 206.16 175.46 27.75 o -3 -13 1 32.25 54.36 18.36 o -2 -13 1 492.73 463.49 31.38 o -1 -13 1 337.24 407.85 26.26 o 0 -13 1 29.71 29.71 30.95 o 1 -13 1 202.97 202.57 25.69 o 2 -13 1 316.94 377.46 29.10 o -5 -12 1 680.43 759.05 37.07 o -4 -12 1 764.84 740.34 36.22 o -3 -12 1 95.07 89.44 20.78 o -2 -12 1 45.02 22.34 31.31 o -1 -12 1 213.82 247.47 21.91 o 0 -12 1 800.46 865.17 83.00 o 1 -12 1 5.85 -22.56 31.31 o 2 -12 1 146.83 115.98 21.70 o 3 -12 1 30.04 74.78 18.64 o -6 -11 1 591.85 617.46 35.01 o -5 -11 1 21.12 30.60 31.73 o -4 -11 1 42.90 50.87 33.66 o -3 -11 1 477.33 422.93 27.89 o -2 -11 1 360.28 394.26 25.61 o -1 -11 1 320.43 302.68 23.48 o 0 -11 1 0.67 9.93 19.50 o 1 -11 1 1474.17 1498.82 68.80 o 2 -11 1 190.11 145.58 45.18 o 3 -11 1 5.61 -9.75 36.29 o 4 -11 1 0.06 3.63 30.52 o -7 -10 1 191.02 181.01 24.83 o -6 -10 1 146.21 145.29 21.84 o -5 -10 1 1004.41 942.41 49.10 o -4 -10 1 114.23 65.89 32.80 o -3 -10 1 3.46 2.63 26.82 o -2 -10 1 576.60 571.64 27.18 o -1 -10 1 2127.98 2166.02 89.37 o 0 -10 1 40.07 10.29 23.30 o 1 -10 1 9.37 7.61 26.11 o 2 -10 1 443.67 440.01 25.76 o 3 -10 1 1259.53 1228.73 64.82 o 4 -10 1 4.02 -19.71 33.16 o 5 -10 1 149.81 187.49 22.91 o -7 -9 1 570.71 570.29 33.73 o -6 -9 1 102.61 68.38 34.58 o -5 -9 1 173.39 178.09 19.85 o -4 -9 1 1876.63 1783.43 82.25 o -3 -9 1 1536.40 1516.90 73.07 o -2 -9 1 328.88 385.22 21.91 o -1 -9 1 296.10 295.50 18.78 o 0 -9 1 2116.04 2172.72 104.77 o 1 -9 1 60.18 69.66 22.77 o 2 -9 1 139.29 150.91 17.08 o 3 -9 1 1.41 7.97 22.91 o 4 -9 1 510.73 543.75 28.67 o 5 -9 1 33.88 10.10 37.21 o 6 -9 1 53.13 60.12 19.85 o -8 -8 1 344.41 429.26 29.24 o -7 -8 1 31.03 46.25 32.73 o -6 -8 1 1455.80 1586.98 78.27 o -5 -8 1 33.96 -13.09 30.17 o -4 -8 1 0.28 4.62 26.33 o -3 -8 1 1018.85 980.91 48.53 o -2 -8 1 3171.20 3014.51 90.22 o -1 -8 1 31.69 43.05 10.96 o 0 -8 1 324.80 323.28 32.59 o 1 -8 1 4261.29 4123.70 105.31 o 2 -8 1 1864.99 1766.14 74.28 o 3 -8 1 181.64 164.86 18.50 o 4 -8 1 295.24 246.69 22.06 o 5 -8 1 407.59 453.10 27.75 o 6 -8 1 162.11 184.71 23.12 o -8 -7 1 657.96 572.35 34.22 o -7 -7 1 0.89 41.98 27.82 o -6 -7 1 35.45 29.24 14.23 o -5 -7 1 2274.33 2223.58 87.94 o -4 -7 1 2466.66 2532.17 85.67 o -3 -7 1 75.73 92.85 13.09 o -2 -7 1 443.95 440.36 21.77 o -1 -7 1 2389.37 2440.60 70.44 o 0 -7 1 8.85 18.52 16.69 o 1 -7 1 29.83 50.45 17.01 o 2 -7 1 112.27 129.43 13.23 o 3 -7 1 2849.66 2727.98 90.72 o 4 -7 1 604.98 658.02 32.59 o 5 -7 1 43.54 37.35 31.52 o 6 -7 1 30.29 29.88 30.88 o 7 -7 1 249.98 304.25 27.39 o -8 -6 1 13.93 -30.95 30.95 o -7 -6 1 1060.10 1033.99 49.81 o -6 -6 1 149.25 88.87 31.81 o -5 -6 1 228.33 222.35 16.86 o -4 -6 1 1859.01 2060.93 70.37 o -3 -6 1 5355.37 5413.06 104.52 o -2 -6 1 9.93 21.70 14.37 o -1 -6 1 1044.09 1047.93 42.69 o 0 -6 1 12849.14 12706.84 129.18 o 1 -6 1 3083.31 3022.20 74.57 o 2 -6 1 4466.68 4326.20 93.71 o 3 -6 1 16.86 9.46 17.93 o 4 -6 1 1306.52 1264.59 56.99 o 5 -6 1 973.22 961.34 49.88 o 6 -6 1 54.98 61.55 29.53 o 7 -6 1 55.22 79.90 19.78 o -8 -5 1 8.47 -15.30 26.11 o -7 -5 1 4.33 -26.54 26.54 o -6 -5 1 3722.87 3626.71 106.52 o -5 -5 1 931.98 1007.80 46.68 o -4 -5 1 73.64 59.41 11.10 o -3 -5 1 68.82 79.48 9.61 o -2 -5 1 8372.54 8242.21 111.42 o -1 -5 1 373.25 391.05 18.43 o 0 -5 1 5271.97 5394.81 171.80 o 1 -5 1 94.05 111.57 8.97 o 2 -5 1 2290.35 2219.88 64.04 o 3 -5 1 1847.43 1946.51 66.67 o 4 -5 1 794.30 822.73 40.34 o 5 -5 1 227.63 208.19 20.14 o 6 -5 1 1558.88 1646.18 71.37 o 7 -5 1 6.83 23.41 28.67 o 8 -5 1 1.19 0.00 28.03 o -9 -4 1 81.51 6.83 36.86 o -8 -4 1 433.32 390.13 26.40 o -7 -4 1 0.11 -12.31 21.91 o -6 -4 1 1501.61 1489.93 67.74 o -5 -4 1 609.91 601.45 27.82 o -4 -4 1 4116.90 4226.16 90.79 o -3 -4 1 1833.57 1977.96 55.14 o -2 -4 1 635.94 646.21 30.74 o -1 -4 1 8297.76 8089.88 95.34 o 0 -4 1 5347.29 5247.14 75.21 o 1 -4 1 73.26 57.28 7.76 o 2 -4 1 303.44 294.43 13.87 o 3 -4 1 9774.04 9769.00 134.62 o 4 -4 1 3689.68 3541.54 94.13 o 5 -4 1 34.99 42.12 24.48 o 6 -4 1 0.08 -5.34 24.76 o 7 -4 1 369.19 378.96 27.46 o 8 -4 1 322.99 301.69 28.32 o -9 -3 1 38.06 -6.55 36.64 o -8 -3 1 3.99 27.61 21.06 o -7 -3 1 1819.44 1777.67 78.20 o -6 -3 1 1018.81 1032.85 48.74 o -5 -3 1 138.87 166.92 12.74 o -4 -3 1 774.68 851.91 39.85 o -3 -3 1 19759.77 17264.76 149.21 o -2 -3 1 9124.39 8895.18 96.34 o -1 -3 1 6559.02 6505.60 75.85 o 0 -3 1 2368.64 2571.00 37.07 o 1 -3 1 1453.67 1350.68 40.27 o 2 -3 1 5094.53 5278.79 82.75 o 3 -3 1 236.00 208.90 12.59 o 4 -3 1 57.24 43.76 17.65 o 5 -3 1 1854.46 1880.56 73.07 o 6 -3 1 129.09 130.64 17.50 o 7 -3 1 106.27 132.63 18.00 o 8 -3 1 1.65 6.83 16.01 o -9 -2 1 969.77 928.18 38.07 o -8 -2 1 236.35 244.55 21.84 o -7 -2 1 878.88 818.75 39.06 o -6 -2 1 802.66 778.48 41.13 o -5 -2 1 1525.60 1533.19 56.78 o -4 -2 1 665.64 785.95 36.29 o -3 -2 1 2435.12 2740.36 57.35 o -2 -2 1 19655.71 17231.39 123.38 o -1 -2 1 12057.39 10634.71 84.88 o 0 -2 1 4886.98 4763.09 96.20 o 1 -2 1 812.67 868.34 28.67 o 2 -2 1 7705.61 8074.72 93.00 o 3 -2 1 10210.73 9536.76 118.40 o 4 -2 1 163.80 149.70 13.59 o 5 -2 1 11.59 5.62 17.86 o 6 -2 1 1731.05 1653.65 73.00 o 7 -2 1 138.64 186.99 17.65 o 8 -2 1 3.06 -8.97 28.89 o -9 -1 1 42.25 31.66 31.66 o -8 -1 1 726.39 776.63 43.69 o -7 -1 1 940.62 1015.98 50.95 o -6 -1 1 876.66 887.84 43.26 o -5 -1 1 116.33 125.44 12.24 o -4 -1 1 9146.01 9219.42 115.41 o -3 -1 1 5741.94 5196.54 74.14 o -2 -1 1 4933.50 5315.43 65.53 o -1 -1 1 564.91 629.27 20.35 o 0 -1 1 15232.76 15849.71 174.50 o 1 -1 1 7314.59 6701.41 60.84 o 2 -1 1 533.12 511.09 25.19 o 3 -1 1 1292.56 1320.94 42.90 o 4 -1 1 5598.73 5628.15 97.27 o 5 -1 1 550.74 622.65 33.16 o 6 -1 1 1098.88 1100.94 48.31 o 7 -1 1 53.28 65.39 24.76 o 8 -1 1 778.51 781.18 35.08 o 9 -1 1 0.18 14.44 15.58 o -9 0 1 156.17 179.73 21.63 o -8 0 1 33.32 13.31 33.01 o -7 0 1 452.46 403.22 24.33 o -6 0 1 503.06 492.94 26.04 o -5 0 1 42.46 33.73 19.28 o -4 0 1 2255.92 2325.47 60.48 o -3 0 1 4369.39 4344.85 67.45 o -2 0 1 9152.24 8637.54 81.47 o -1 0 1 529.59 549.01 18.07 o 1 0 1 9325.54 8522.84 57.85 o 2 0 1 2689.96 2690.91 45.25 o 3 0 1 33.33 21.27 10.53 o 4 0 1 531.78 502.19 23.76 o 5 0 1 3825.45 3564.59 83.89 o 6 0 1 2175.07 2048.33 80.26 o 7 0 1 34.53 48.38 39.49 o 8 0 1 130.31 82.68 30.60 o 9 0 1 348.80 394.75 24.90 o -8 1 1 738.97 802.31 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