#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015602.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_2015602_Fobs loop_ _publ_author_name 'Ge, Hai-Yan' 'Zhang, Yu-Mei' 'Li, Bao-Long' 'Zhang, Yong' _publ_section_title ; catena-Poly[[diisothiocyanatocadmium(II)]-bis[\m-1,3-bis(1,2,4-triazol-1-ylmethyl)benzene-\k^2^N^4^:N^4'^]]: a double-chain coordination polymer ; _journal_coeditor_code GD3044 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m501 _journal_page_last m503 _journal_volume 62 _journal_year 2006 _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 101.488 _cell_angle_gamma 90.000 _cell_length_a 10.9140 _cell_length_b 8.7717 _cell_length_c 15.6917 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file gd3044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060512a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.31 _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 11218.10 10850.54 74.97 o 3 0 0 127.19 126.77 11.74 o 4 0 0 1604.85 1519.64 29.90 o 5 0 0 5325.30 4911.70 59.26 o 6 0 0 4144.85 4293.98 56.69 o 7 0 0 762.44 703.36 20.26 o 8 0 0 963.87 1042.21 27.36 o 9 0 0 1964.06 2024.39 49.01 o 10 0 0 2542.89 2622.42 78.83 o 11 0 0 744.83 735.09 41.38 o 12 0 0 208.63 253.91 45.85 o 1 1 0 1081.38 1033.95 17.15 o 2 1 0 5801.89 5688.46 43.63 o 3 1 0 1648.70 1652.66 17.47 o 4 1 0 3291.26 3344.70 24.64 o 5 1 0 42.79 67.83 4.90 o 6 1 0 242.98 279.14 10.57 o 7 1 0 123.19 148.37 7.75 o 8 1 0 249.87 229.64 14.60 o 9 1 0 0.02 22.09 6.59 o 10 1 0 1.48 20.79 8.78 o 11 1 0 81.87 72.28 9.50 o 12 1 0 11.61 16.69 8.12 o 1 2 0 11062.19 10902.19 53.13 o 2 2 0 71.12 98.39 3.83 o 3 2 0 602.92 548.15 11.80 o 4 2 0 2586.40 2419.79 22.78 o 5 2 0 9500.98 9351.48 63.78 o 6 2 0 8604.16 8885.80 63.98 o 7 2 0 4728.88 4912.30 54.59 o 8 2 0 440.48 438.05 12.90 o 9 2 0 4659.86 4718.34 73.07 o 10 2 0 2635.56 2612.13 64.08 o 11 2 0 480.15 414.17 32.52 o 12 2 0 345.85 396.79 41.77 o 1 3 0 2358.60 2468.10 19.29 o 2 3 0 447.72 486.48 8.98 o 3 3 0 2.12 7.11 4.89 o 4 3 0 47.26 53.81 4.84 o 5 3 0 1040.52 1019.26 18.67 o 6 3 0 1920.81 1977.51 26.93 o 7 3 0 2.14 13.63 5.03 o 8 3 0 316.89 319.57 14.56 o 9 3 0 1434.94 1383.43 32.27 o 10 3 0 31.47 28.54 6.50 o 11 3 0 61.47 60.21 12.31 o 12 3 0 2.03 31.52 13.03 o 0 4 0 12383.61 12178.24 132.64 o 1 4 0 12881.51 13338.68 95.25 o 2 4 0 1291.55 1226.27 17.51 o 3 4 0 1406.46 1488.85 19.70 o 4 4 0 3678.22 3641.66 37.80 o 5 4 0 3956.73 3748.21 51.53 o 6 4 0 3145.89 3176.00 44.39 o 7 4 0 1889.89 1887.92 39.25 o 8 4 0 115.98 117.82 12.96 o 9 4 0 2137.74 2157.03 60.64 o 10 4 0 822.84 880.21 49.90 o 11 4 0 333.46 359.93 38.22 o 1 5 0 522.92 524.31 9.70 o 2 5 0 113.88 120.90 6.69 o 3 5 0 58.09 69.14 5.77 o 4 5 0 503.83 506.31 12.36 o 5 5 0 310.30 323.52 14.73 o 6 5 0 103.83 96.34 13.75 o 7 5 0 783.14 779.23 27.90 o 8 5 0 752.28 727.69 36.90 o 9 5 0 530.16 457.32 31.15 o 10 5 0 36.41 22.55 9.70 o 11 5 0 128.89 136.25 18.59 o 0 6 0 4614.50 4784.48 71.86 o 1 6 0 2125.18 2174.60 27.21 o 2 6 0 279.26 293.62 8.37 o 3 6 0 1496.98 1553.18 20.76 o 4 6 0 984.79 977.63 18.48 o 5 6 0 2238.04 2198.40 38.24 o 6 6 0 934.36 948.18 26.46 o 7 6 0 1179.83 1167.61 36.98 o 8 6 0 761.18 752.48 33.40 o 9 6 0 729.34 742.30 42.00 o 10 6 0 1374.60 1384.92 48.89 o 1 7 0 762.19 761.74 15.96 o 2 7 0 138.50 132.84 7.40 o 3 7 0 51.50 48.59 5.57 o 4 7 0 10.06 12.85 4.15 o 5 7 0 24.78 29.53 5.48 o 6 7 0 253.48 253.85 18.09 o 7 7 0 141.33 124.76 15.63 o 8 7 0 120.04 111.59 18.42 o 9 7 0 109.77 83.82 26.43 o 0 8 0 1824.40 1941.21 43.34 o 1 8 0 159.35 152.20 9.95 o 2 8 0 1431.27 1440.15 25.84 o 3 8 0 795.98 789.92 21.05 o 4 8 0 1965.52 1943.18 39.79 o 5 8 0 800.72 823.15 37.15 o 6 8 0 1348.45 1395.43 62.11 o 7 8 0 247.94 238.44 29.37 o 8 8 0 446.75 459.39 39.42 o 1 9 0 312.23 280.21 17.48 o 2 9 0 233.17 223.53 16.51 o 3 9 0 22.94 14.11 5.55 o 4 9 0 0.41 9.79 4.79 o 5 9 0 10.98 30.83 10.91 o 6 9 0 33.45 30.16 15.50 o 0 10 0 31.22 38.43 19.01 o 1 10 0 266.93 285.84 23.06 o 2 10 0 532.06 470.83 45.61 o 3 10 0 731.46 704.57 53.24 o 4 10 0 1129.22 1099.62 77.77 o -12 1 1 139.26 107.25 22.89 o -11 1 1 278.34 269.14 17.02 o -10 1 1 1380.52 1494.30 31.75 o -9 1 1 4616.72 4727.60 63.65 o -8 1 1 2366.99 2455.87 31.78 o -7 1 1 427.02 430.76 14.08 o -6 1 1 99.28 109.01 7.24 o -5 1 1 5942.04 5886.69 49.08 o -4 1 1 23391.87 23598.54 121.66 o -3 1 1 24267.70 23659.85 120.27 o -2 1 1 11.51 47.89 7.88 o -1 1 1 9605.06 9310.16 48.70 o 1 1 1 4743.13 4690.65 24.63 o 2 1 1 13577.78 13701.21 66.56 o 3 1 1 15192.45 14874.53 79.91 o 4 1 1 7437.56 7293.55 56.47 o 5 1 1 15871.75 15996.43 171.75 o 6 1 1 3634.73 3424.52 32.00 o 7 1 1 2392.40 2448.97 32.26 o 8 1 1 216.24 233.84 14.67 o 9 1 1 719.56 691.96 20.68 o 10 1 1 2428.02 2435.19 52.70 o 11 1 1 1432.20 1451.94 55.16 o 12 1 1 1658.20 1689.15 45.47 o -12 2 1 1.75 29.02 17.91 o -11 2 1 98.83 78.19 9.97 o -10 2 1 0.00 12.28 6.06 o -9 2 1 556.54 552.18 15.80 o -8 2 1 466.80 451.37 13.06 o -7 2 1 581.21 623.21 13.24 o -6 2 1 6.34 18.41 6.57 o -5 2 1 15.30 16.86 7.64 o -4 2 1 11.42 11.60 3.52 o -3 2 1 1929.15 1869.49 20.22 o -2 2 1 2380.53 2409.01 23.91 o -1 2 1 10881.45 10989.75 53.77 o 0 2 1 66.28 50.13 6.28 o 1 2 1 700.28 663.15 10.32 o 2 2 1 2.37 11.95 2.94 o 3 2 1 790.03 747.53 12.41 o 4 2 1 170.90 191.34 6.30 o 5 2 1 808.50 838.33 12.49 o 6 2 1 507.66 522.52 11.25 o 7 2 1 1.74 15.61 5.46 o 8 2 1 143.95 141.04 9.82 o 9 2 1 12.62 25.76 5.74 o 10 2 1 11.06 16.37 7.35 o 11 2 1 9.47 11.80 10.53 o 12 2 1 4.22 25.03 9.78 o -12 3 1 357.72 331.43 31.48 o -11 3 1 257.21 239.69 24.10 o -10 3 1 3695.69 3714.51 85.33 o -9 3 1 2852.09 2792.33 59.01 o -8 3 1 2337.15 2314.24 37.30 o -7 3 1 407.74 407.92 14.26 o -6 3 1 92.21 139.08 9.78 o -5 3 1 812.78 718.41 17.46 o -4 3 1 9638.75 9524.54 106.37 o -3 3 1 5807.85 5401.81 51.19 o -2 3 1 9117.23 9264.45 48.79 o -1 3 1 366.91 339.56 7.81 o 0 3 1 8945.58 9062.98 46.89 o 1 3 1 16870.42 16336.93 79.44 o 2 3 1 9379.71 9119.78 66.51 o 3 3 1 6880.60 6906.36 52.85 o 4 3 1 1621.77 1573.24 15.57 o 5 3 1 3469.97 3534.03 30.07 o 6 3 1 6389.02 6508.45 62.57 o 7 3 1 407.76 375.81 13.53 o 8 3 1 456.10 463.83 13.12 o 9 3 1 1228.31 1145.43 31.07 o 10 3 1 1329.59 1306.69 42.12 o 11 3 1 1069.79 1058.32 58.81 o 12 3 1 1024.54 985.87 61.79 o -12 4 1 64.48 65.21 18.90 o -11 4 1 91.17 60.11 15.07 o -10 4 1 446.07 404.27 48.00 o -9 4 1 186.49 202.67 19.91 o -8 4 1 284.72 257.53 20.25 o -7 4 1 109.57 121.63 11.40 o -6 4 1 7.58 14.33 4.57 o -5 4 1 21.12 19.42 4.74 o -4 4 1 690.16 763.70 16.13 o -3 4 1 133.65 134.98 5.27 o -2 4 1 256.06 334.72 8.02 o -1 4 1 514.88 508.75 9.67 o 0 4 1 1380.47 1420.78 16.04 o 1 4 1 44.29 57.63 4.33 o 2 4 1 12.18 18.44 4.06 o 3 4 1 46.79 64.46 3.86 o 4 4 1 266.82 261.86 8.48 o 5 4 1 148.51 149.09 8.50 o 6 4 1 2.34 37.09 6.87 o 7 4 1 83.18 73.17 7.46 o 8 4 1 403.14 363.31 27.91 o 9 4 1 10.20 20.57 16.66 o 10 4 1 111.15 91.93 36.66 o 11 4 1 6.28 26.54 12.10 o -11 5 1 338.76 411.98 33.30 o -10 5 1 834.33 786.04 40.92 o -9 5 1 1344.07 1320.91 56.31 o -8 5 1 2970.92 2951.61 76.22 o -7 5 1 335.29 358.90 20.78 o -6 5 1 1747.25 1788.44 37.71 o -5 5 1 1569.28 1633.33 28.08 o -4 5 1 8000.87 8189.19 89.01 o -3 5 1 4292.85 4332.40 42.79 o -2 5 1 2629.50 2716.69 26.57 o -1 5 1 140.68 121.35 7.14 o 0 5 1 2628.40 2708.95 23.60 o 1 5 1 4550.46 4366.67 34.18 o 2 5 1 2919.24 2880.73 26.79 o 3 5 1 2761.97 2910.24 31.10 o 4 5 1 584.70 558.27 12.15 o 5 5 1 936.12 908.98 20.36 o 6 5 1 4855.32 5075.55 92.98 o 7 5 1 947.93 935.46 30.35 o 8 5 1 872.71 834.51 30.50 o 9 5 1 423.00 406.43 34.16 o 10 5 1 1012.58 1002.71 55.64 o 11 5 1 607.71 668.81 45.76 o -10 6 1 294.96 299.00 27.28 o -9 6 1 1.23 18.58 9.59 o -8 6 1 19.14 20.03 6.16 o -7 6 1 280.50 278.06 22.98 o -6 6 1 90.54 94.46 10.75 o -5 6 1 14.01 25.31 7.68 o -4 6 1 124.01 110.03 9.75 o -3 6 1 47.95 52.64 7.99 o -2 6 1 333.29 391.89 9.68 o -1 6 1 934.13 974.88 15.69 o 0 6 1 345.26 391.29 9.42 o 1 6 1 86.34 104.95 6.47 o 2 6 1 181.79 217.16 9.94 o 3 6 1 146.65 175.52 7.41 o 4 6 1 1.23 11.85 3.97 o 5 6 1 184.97 181.31 15.95 o 6 6 1 320.00 293.93 18.74 o 7 6 1 14.34 30.63 9.80 o 8 6 1 10.76 26.93 6.57 o 9 6 1 80.74 61.03 17.37 o 10 6 1 3.30 23.50 11.05 o -9 7 1 887.57 950.85 54.34 o -8 7 1 1506.83 1474.64 56.95 o -7 7 1 323.17 274.63 22.48 o -6 7 1 1303.11 1297.86 41.67 o -5 7 1 867.89 832.02 23.45 o -4 7 1 2869.89 2945.05 46.23 o -3 7 1 3273.31 3456.44 40.54 o -2 7 1 93.97 120.62 7.29 o -1 7 1 955.59 1004.84 19.27 o 0 7 1 768.04 796.31 16.45 o 1 7 1 3684.57 3762.15 54.42 o 2 7 1 1552.78 1552.69 22.22 o 3 7 1 1942.08 2035.07 26.84 o 4 7 1 159.95 173.22 11.93 o 5 7 1 546.50 614.64 26.07 o 6 7 1 1671.51 1704.12 50.00 o 7 7 1 1679.66 1604.99 65.75 o 8 7 1 293.08 297.94 29.35 o 9 7 1 86.22 61.49 14.70 o -8 8 1 93.34 133.12 44.54 o -7 8 1 237.42 237.99 30.06 o -6 8 1 64.85 44.31 12.09 o -5 8 1 6.15 15.00 4.98 o -4 8 1 92.56 71.42 7.63 o -3 8 1 271.05 264.12 15.50 o -2 8 1 280.74 258.81 14.52 o -1 8 1 364.98 356.61 13.05 o 0 8 1 2.54 14.23 3.82 o 1 8 1 6.92 13.10 4.50 o 2 8 1 225.20 242.55 14.31 o 3 8 1 427.26 421.72 16.52 o 4 8 1 20.18 17.11 4.10 o 5 8 1 78.84 64.71 6.90 o 6 8 1 9.55 6.79 5.99 o 7 8 1 60.74 46.93 11.10 o 8 8 1 39.51 22.67 17.15 o -6 9 1 562.45 586.49 34.97 o -5 9 1 305.23 345.57 30.77 o -4 9 1 945.93 929.61 53.94 o -3 9 1 1257.61 1238.58 41.13 o -2 9 1 439.15 412.79 23.98 o -1 9 1 856.35 839.48 27.55 o 0 9 1 767.36 765.14 24.49 o 1 9 1 3223.71 3148.23 117.24 o 2 9 1 758.30 718.50 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21.01 o 11 0 2 93.28 66.04 16.63 o 12 0 2 597.30 536.29 55.42 o -13 1 2 1.68 18.61 9.12 o -12 1 2 24.04 21.72 8.53 o -11 1 2 30.47 11.03 4.57 o -10 1 2 288.67 280.57 19.48 o -9 1 2 31.12 48.56 8.36 o -8 1 2 48.78 35.09 7.65 o -7 1 2 141.03 160.70 7.59 o -6 1 2 751.22 742.61 13.23 o -5 1 2 125.29 138.20 6.91 o -4 1 2 656.97 682.39 12.37 o -3 1 2 2236.92 2194.00 18.65 o -2 1 2 3462.60 3373.26 21.14 o -1 1 2 0.68 3.55 3.48 o 0 1 2 3540.28 3349.89 22.38 o 1 1 2 1530.03 1465.08 18.82 o 2 1 2 2368.51 2370.36 17.56 o 3 1 2 1167.65 1227.64 18.64 o 4 1 2 47.62 49.71 5.75 o 5 1 2 381.24 402.29 12.35 o 6 1 2 95.83 109.47 6.76 o 7 1 2 387.04 404.06 11.65 o 8 1 2 19.86 32.55 5.77 o 9 1 2 34.53 41.78 6.67 o 10 1 2 28.69 39.89 8.16 o 11 1 2 0.02 18.50 8.09 o 12 1 2 6.57 21.80 11.42 o -12 2 2 827.32 866.13 42.28 o -11 2 2 4.26 18.51 4.25 o -10 2 2 400.70 413.51 20.06 o -9 2 2 822.88 801.97 19.54 o -8 2 2 3684.18 3694.25 57.21 o -7 2 2 8075.49 8174.17 87.46 o -6 2 2 7055.05 7071.68 52.76 o -5 2 2 4368.99 4396.73 32.83 o -4 2 2 2180.30 2094.11 20.28 o -2 2 2 3275.96 2996.14 19.79 o -1 2 2 109.52 155.76 5.27 o 0 2 2 4385.09 4220.08 29.88 o 2 2 2 13087.20 12507.64 67.42 o 3 2 2 3617.79 3316.36 28.92 o 4 2 2 4663.30 4733.88 40.50 o 5 2 2 88.06 70.24 5.38 o 6 2 2 2575.36 2535.45 30.38 o 7 2 2 6471.83 6538.84 65.73 o 8 2 2 3387.78 3456.08 56.80 o 9 2 2 2667.72 2597.86 47.10 o 10 2 2 162.10 191.75 18.86 o 11 2 2 910.30 878.72 38.16 o 12 2 2 825.20 848.03 54.56 o -12 3 2 15.64 16.64 19.03 o -11 3 2 26.22 19.23 12.31 o -10 3 2 0.06 11.20 5.65 o -9 3 2 233.70 207.47 13.34 o -8 3 2 321.64 288.19 13.38 o -7 3 2 47.35 39.00 5.34 o -6 3 2 621.44 658.31 16.85 o -5 3 2 380.71 360.59 14.27 o -4 3 2 464.82 450.95 15.37 o -3 3 2 352.87 398.70 10.92 o -2 3 2 120.13 114.16 4.41 o -1 3 2 1990.47 2020.06 15.97 o 0 3 2 213.30 224.88 5.48 o 1 3 2 1819.67 1895.85 15.97 o 2 3 2 3866.88 3933.22 32.33 o 3 3 2 39.96 65.28 5.92 o 4 3 2 308.08 324.78 10.15 o 5 3 2 1150.75 1227.44 15.83 o 6 3 2 0.04 19.80 5.81 o 7 3 2 40.38 29.88 4.63 o 8 3 2 5.37 9.65 7.35 o 9 3 2 115.11 106.76 9.69 o 10 3 2 108.77 94.89 12.91 o 11 3 2 125.52 181.74 36.45 o 12 3 2 110.73 48.36 11.41 o -12 4 2 1093.38 1201.90 72.17 o -11 4 2 120.72 146.48 29.45 o -10 4 2 76.09 68.94 16.94 o -9 4 2 718.69 744.65 35.57 o -8 4 2 1132.15 1095.70 34.30 o -7 4 2 4733.24 4885.51 86.14 o -6 4 2 2472.05 2575.28 40.17 o -5 4 2 908.39 921.22 19.68 o -4 4 2 532.64 445.89 13.01 o -3 4 2 12052.65 12613.63 75.54 o -2 4 2 2426.07 2185.74 24.03 o -1 4 2 3126.26 3050.22 31.65 o 0 4 2 2576.91 2661.87 24.13 o 1 4 2 6635.97 6685.83 51.10 o 2 4 2 10166.25 10508.20 63.93 o 3 4 2 7507.19 7409.63 51.49 o 4 4 2 3283.87 3492.59 29.85 o 5 4 2 774.08 743.22 18.05 o 6 4 2 2400.26 2391.26 28.73 o 7 4 2 1673.09 1603.50 25.60 o 8 4 2 1875.78 1865.42 38.69 o 9 4 2 318.07 302.67 17.91 o 10 4 2 9.31 21.36 12.78 o 11 4 2 291.27 231.22 23.08 o -11 5 2 64.88 65.98 16.13 o -10 5 2 67.75 50.70 14.43 o -9 5 2 351.89 326.48 46.02 o -8 5 2 33.34 34.59 6.92 o -7 5 2 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