#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224217.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_2224217_Fobs loop_ _publ_author_name 'Zhu, Xia' 'Guo, Ying' 'Zou, Yun-Ling' _publ_section_title ; Poly[bis[\m-1,4-bis(imidazol-1-yl)butane]dicyanatocadmium(II)] ; _journal_coeditor_code GK2236 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1506 _journal_volume 65 _journal_year 2009 _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 112.776 _cell_angle_gamma 90.000 _cell_length_a 7.7760 _cell_length_b 18.1561 _cell_length_c 9.0983 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file gk2236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060320a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.79 _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 17656.21 17714.71 144.90 o 3 0 0 4439.40 4491.10 38.34 o 4 0 0 5655.21 5996.98 61.01 o 5 0 0 3615.56 3776.38 49.76 o 6 0 0 3272.48 3337.50 50.20 o 7 0 0 3308.77 3367.29 82.17 o 8 0 0 25.18 18.15 4.46 o 1 1 0 573.49 539.54 3.85 o 2 1 0 23.50 38.53 1.69 o 3 1 0 0.03 1.44 1.31 o 4 1 0 160.35 144.64 3.10 o 5 1 0 0.09 5.32 1.39 o 6 1 0 41.20 48.35 2.80 o 7 1 0 3.66 8.45 2.64 o 8 1 0 90.04 96.18 5.66 o 1 2 0 7971.19 7517.78 37.92 o 2 2 0 6273.34 6097.29 31.86 o 3 2 0 7690.68 7731.76 44.83 o 4 2 0 3281.53 3222.07 24.56 o 5 2 0 2634.77 2636.42 24.02 o 6 2 0 2275.84 2297.83 25.76 o 7 2 0 594.53 586.22 13.83 o 8 2 0 445.36 437.46 14.29 o 1 3 0 4672.23 4749.09 24.59 o 2 3 0 319.86 322.28 3.44 o 3 3 0 1236.74 1278.05 9.80 o 4 3 0 514.40 658.23 6.52 o 5 3 0 489.33 494.02 6.91 o 6 3 0 46.08 66.28 3.35 o 7 3 0 5.79 7.30 3.39 o 8 3 0 138.09 119.72 7.08 o 0 4 0 4505.13 4540.37 49.04 o 1 4 0 5244.80 5029.63 26.24 o 2 4 0 3334.72 3131.08 17.57 o 3 4 0 9284.56 9324.54 63.12 o 4 4 0 2590.54 2568.44 16.94 o 5 4 0 1990.91 1977.71 19.13 o 6 4 0 1246.67 1234.43 19.66 o 7 4 0 1617.24 1649.28 34.20 o 8 4 0 1219.18 1271.32 27.29 o 1 5 0 0.02 3.45 0.76 o 2 5 0 230.58 229.93 2.95 o 3 5 0 41.59 50.84 1.87 o 4 5 0 114.19 124.52 2.94 o 5 5 0 3.69 8.23 1.61 o 6 5 0 1161.72 1111.60 18.23 o 7 5 0 382.12 359.79 10.09 o 8 5 0 188.11 184.04 7.12 o 0 6 0 161.88 167.78 7.63 o 1 6 0 1819.34 1617.13 9.92 o 2 6 0 2893.83 2746.14 17.35 o 3 6 0 4553.54 4337.48 31.66 o 4 6 0 1184.37 1070.23 10.23 o 5 6 0 1285.97 1272.10 13.72 o 6 6 0 1120.39 1158.32 21.00 o 7 6 0 613.82 624.92 15.28 o 8 6 0 527.08 541.06 12.54 o 1 7 0 454.53 457.08 4.37 o 2 7 0 43.03 34.47 1.53 o 3 7 0 971.38 1003.95 9.31 o 4 7 0 39.79 60.70 2.39 o 5 7 0 1435.87 1439.69 17.57 o 6 7 0 14.34 26.21 2.56 o 7 7 0 62.82 57.97 4.31 o 8 7 0 0.06 9.26 2.77 o 0 8 0 3319.71 3232.93 28.08 o 1 8 0 3893.06 3824.74 23.27 o 2 8 0 1865.01 1669.85 13.51 o 3 8 0 9764.61 10222.55 55.97 o 4 8 0 5726.44 5828.39 48.91 o 5 8 0 1122.13 1089.80 12.76 o 6 8 0 3698.30 3770.75 69.53 o 7 8 0 1641.77 1625.60 35.31 o 8 8 0 1070.22 1088.11 26.27 o 1 9 0 168.33 188.38 4.15 o 2 9 0 588.21 646.91 6.75 o 3 9 0 656.23 687.90 7.39 o 4 9 0 2.71 4.91 1.39 o 5 9 0 297.04 289.33 6.62 o 6 9 0 18.02 12.63 3.48 o 7 9 0 17.76 18.22 3.32 o 0 10 0 4281.55 4352.91 44.60 o 1 10 0 2172.41 2167.76 16.96 o 2 10 0 3114.10 3156.30 19.63 o 3 10 0 2547.73 2554.91 22.92 o 4 10 0 1227.40 1206.40 13.03 o 5 10 0 1056.31 1008.42 15.04 o 6 10 0 2558.71 2570.12 50.79 o 7 10 0 1196.50 1223.65 26.88 o 1 11 0 10.02 6.71 2.24 o 2 11 0 49.56 53.99 4.76 o 3 11 0 265.77 256.97 4.81 o 4 11 0 674.44 680.01 9.00 o 5 11 0 93.31 90.43 3.76 o 6 11 0 45.98 56.31 4.28 o 7 11 0 153.96 157.90 8.41 o 0 12 0 2947.40 2832.92 30.72 o 1 12 0 1757.20 1749.06 15.36 o 2 12 0 1929.12 1822.87 17.26 o 3 12 0 2211.14 2135.36 20.63 o 4 12 0 2465.01 2470.85 27.49 o 5 12 0 881.45 891.58 15.97 o 6 12 0 1684.56 1686.23 36.30 o 7 12 0 734.07 742.24 19.09 o 1 13 0 209.06 231.86 4.63 o 2 13 0 514.58 515.21 7.42 o 3 13 0 385.70 392.44 7.59 o 4 13 0 72.35 61.81 3.14 o 5 13 0 185.90 170.42 5.68 o 6 13 0 43.09 44.46 5.56 o 0 14 0 2611.96 2567.61 36.17 o 1 14 0 2118.51 2211.85 23.57 o 2 14 0 810.69 819.89 12.43 o 3 14 0 584.81 567.75 10.12 o 4 14 0 650.60 637.07 12.15 o 5 14 0 1897.82 1893.86 33.39 o 6 14 0 1769.93 1766.94 40.00 o 1 15 0 104.87 108.42 4.73 o 2 15 0 1.50 3.41 1.98 o 3 15 0 265.14 251.19 5.90 o 4 15 0 72.94 67.71 3.90 o 5 15 0 46.10 34.93 4.33 o 6 15 0 0.10 0.43 2.52 o 0 16 0 2507.72 2522.07 41.66 o 1 16 0 2571.78 2646.17 28.66 o 2 16 0 752.50 713.45 14.20 o 3 16 0 3125.98 3135.40 47.79 o 4 16 0 1420.06 1372.57 36.89 o 5 16 0 339.02 348.51 14.74 o 1 17 0 14.11 18.88 2.25 o 2 17 0 12.61 14.34 2.15 o 3 17 0 34.82 30.23 3.58 o 4 17 0 0.78 2.82 2.46 o 5 17 0 131.56 110.10 5.41 o 0 18 0 2158.64 2232.43 44.94 o 1 18 0 977.49 1003.96 17.47 o 2 18 0 1628.63 1734.05 26.86 o 3 18 0 1391.31 1407.03 30.59 o 4 18 0 710.01 731.02 17.20 o 1 19 0 87.49 87.60 4.00 o 2 19 0 83.59 87.34 3.71 o 3 19 0 94.48 90.82 7.76 o 4 19 0 30.02 35.23 5.11 o 0 20 0 1892.85 1994.46 116.12 o 1 20 0 657.42 638.68 17.97 o 2 20 0 678.51 712.59 16.48 o 3 20 0 663.63 661.71 16.29 o 1 21 0 42.09 42.77 3.34 o 2 21 0 60.13 53.30 3.87 o -8 1 1 537.80 562.39 15.63 o -7 1 1 123.36 128.34 6.41 o -6 1 1 1446.74 1409.88 19.53 o -5 1 1 2228.66 2338.18 18.99 o -4 1 1 7511.49 7360.98 51.97 o -3 1 1 7889.34 7998.96 41.68 o -2 1 1 1647.25 1499.96 9.03 o -1 1 1 4301.60 4293.41 26.26 o 1 1 1 12781.65 11827.33 63.48 o 2 1 1 10188.00 10263.14 54.70 o 3 1 1 5908.66 5932.49 35.39 o 4 1 1 1467.31 1421.58 11.16 o 5 1 1 3282.47 3293.52 29.89 o 6 1 1 2651.87 2623.73 36.33 o 7 1 1 2347.24 2430.53 45.92 o 8 1 1 960.52 976.25 22.24 o -8 2 1 182.51 178.07 8.68 o -7 2 1 308.92 294.64 11.07 o -6 2 1 0.23 4.89 1.28 o -5 2 1 299.31 335.03 5.00 o -4 2 1 48.46 55.24 3.14 o -3 2 1 996.63 1010.90 7.30 o -2 2 1 555.20 608.52 5.09 o -1 2 1 826.63 753.75 4.62 o 0 2 1 22.77 22.34 3.36 o 1 2 1 1527.25 1578.11 9.33 o 2 2 1 110.55 96.53 2.28 o 3 2 1 284.68 337.09 4.21 o 4 2 1 54.64 61.51 2.40 o 5 2 1 97.18 104.38 4.10 o 6 2 1 1.33 6.39 2.17 o 7 2 1 108.87 98.88 5.94 o 8 2 1 39.57 37.93 5.18 o -8 3 1 802.82 823.57 20.32 o -7 3 1 3079.55 3157.36 53.01 o -6 3 1 875.63 860.63 12.39 o -5 3 1 1281.55 1250.94 12.75 o -4 3 1 2756.34 2661.23 20.53 o -3 3 1 9463.27 9298.99 53.13 o -2 3 1 2573.09 2326.39 13.22 o -1 3 1 2810.00 2854.71 15.17 o 0 3 1 8220.34 8054.20 47.09 o 1 3 1 282.50 364.07 3.45 o 2 3 1 7235.34 7145.15 37.50 o 3 3 1 5657.73 5801.10 34.79 o 4 3 1 4876.63 4980.63 36.62 o 5 3 1 2826.38 2780.44 26.33 o 6 3 1 2882.00 2817.48 44.72 o 7 3 1 992.32 975.27 21.95 o 8 3 1 464.86 477.52 12.53 o -8 4 1 9.30 15.21 2.98 o -7 4 1 85.82 90.96 6.00 o -6 4 1 284.12 280.74 5.49 o -5 4 1 39.94 50.12 2.32 o -4 4 1 90.46 103.60 2.66 o -3 4 1 4.32 6.33 1.16 o -2 4 1 644.72 669.23 6.99 o -1 4 1 15885.12 16036.76 101.29 o 0 4 1 2203.24 2216.16 15.10 o 1 4 1 12037.79 12358.36 72.29 o 2 4 1 1611.25 1661.66 10.61 o 3 4 1 27.85 33.76 1.80 o 4 4 1 95.12 110.53 3.02 o 5 4 1 18.44 12.03 1.31 o 6 4 1 182.03 167.06 5.91 o 7 4 1 192.76 180.84 8.32 o 8 4 1 1.93 1.98 2.79 o -8 5 1 707.58 662.43 19.30 o -7 5 1 2622.17 2641.23 46.52 o -6 5 1 3210.91 3287.70 31.36 o -5 5 1 2443.78 2370.14 21.81 o -4 5 1 2295.12 2309.21 15.34 o -3 5 1 5911.76 5914.41 34.94 o -2 5 1 1592.87 1449.80 10.13 o -1 5 1 21253.68 21221.05 343.23 o 0 5 1 18527.81 17968.91 119.52 o 1 5 1 4904.97 4805.30 25.56 o 2 5 1 4513.42 4178.85 28.39 o 3 5 1 3632.79 3723.56 27.72 o 4 5 1 2332.86 2246.16 18.45 o 5 5 1 702.70 690.33 9.94 o 6 5 1 2778.15 2785.43 47.32 o 7 5 1 574.44 544.79 15.19 o 8 5 1 921.16 954.22 23.64 o -8 6 1 2.24 8.48 2.00 o -7 6 1 30.44 25.77 2.94 o -6 6 1 10.95 10.31 1.64 o -5 6 1 335.37 354.63 5.56 o -4 6 1 701.41 770.94 7.24 o -3 6 1 366.08 440.81 6.14 o -2 6 1 187.51 204.94 2.92 o -1 6 1 3803.92 3975.57 23.85 o 0 6 1 601.46 599.12 12.43 o 1 6 1 367.84 367.85 3.59 o 2 6 1 159.11 163.87 2.75 o 3 6 1 140.65 140.34 3.77 o 4 6 1 43.69 44.14 2.30 o 5 6 1 59.05 62.98 4.97 o 6 6 1 15.37 12.26 2.25 o 7 6 1 355.53 318.17 10.62 o -8 7 1 567.72 567.86 12.72 o -7 7 1 2153.86 2189.89 43.98 o -6 7 1 2351.41 2426.85 33.72 o -5 7 1 1314.35 1281.14 13.66 o -4 7 1 2714.94 2682.14 21.06 o -3 7 1 2847.96 2682.56 20.49 o -2 7 1 7553.45 7539.34 43.58 o -1 7 1 11553.27 11571.15 65.69 o 0 7 1 14643.90 14647.52 91.05 o 1 7 1 3346.50 3238.97 19.91 o 2 7 1 5022.44 4906.71 35.41 o 3 7 1 5024.16 5181.35 30.30 o 4 7 1 2474.48 2557.79 23.63 o 5 7 1 4107.18 4180.21 50.68 o 6 7 1 1591.89 1572.56 29.53 o 7 7 1 568.27 552.13 16.95 o -8 8 1 18.48 14.17 3.14 o -7 8 1 10.18 9.03 6.15 o -6 8 1 14.91 17.48 2.90 o -5 8 1 596.92 585.37 9.47 o -4 8 1 460.83 487.18 6.39 o -3 8 1 28.69 30.05 1.82 o -2 8 1 1840.23 1964.26 17.42 o -1 8 1 201.68 247.43 6.16 o 0 8 1 366.02 374.15 22.88 o 1 8 1 69.95 73.37 1.95 o 2 8 1 289.43 285.16 4.04 o 3 8 1 58.13 79.10 3.45 o 4 8 1 46.45 45.38 2.36 o 5 8 1 73.44 66.01 3.53 o 6 8 1 31.11 29.43 3.39 o 7 8 1 15.94 17.35 3.24 o -8 9 1 1078.36 1055.41 25.38 o -7 9 1 2050.93 2020.72 38.95 o -6 9 1 3009.00 2999.75 50.38 o -5 9 1 2831.72 2740.24 23.12 o -4 9 1 2755.91 2659.90 24.24 o -3 9 1 2533.56 2523.82 18.02 o -2 9 1 2637.46 2599.93 19.89 o -1 9 1 5455.42 5450.03 38.71 o 0 9 1 4957.84 5098.04 36.28 o 1 9 1 5469.84 5572.93 39.67 o 2 9 1 5903.99 6208.75 51.48 o 3 9 1 4972.03 4884.87 41.28 o 4 9 1 2230.93 2248.52 21.77 o 5 9 1 1033.72 1031.92 16.91 o 6 9 1 731.53 739.67 18.12 o 7 9 1 247.55 247.96 8.75 o -7 10 1 43.32 26.00 3.76 o -6 10 1 274.12 263.29 12.26 o -5 10 1 309.31 292.60 5.63 o -4 10 1 308.12 323.16 5.32 o -3 10 1 0.03 3.41 1.45 o -2 10 1 169.83 184.07 3.29 o -1 10 1 923.47 960.39 13.33 o 0 10 1 772.19 832.07 11.76 o 1 10 1 0.45 3.32 1.24 o 2 10 1 284.86 294.32 4.61 o 3 10 1 122.55 137.51 3.33 o 4 10 1 301.15 288.66 5.87 o 5 10 1 42.81 46.18 3.11 o 6 10 1 90.31 82.77 5.15 o 7 10 1 5.31 7.77 2.37 o -7 11 1 832.17 812.67 19.32 o -6 11 1 1249.98 1261.18 26.92 o -5 11 1 131.66 128.98 4.09 o -4 11 1 4415.73 4386.47 47.52 o -3 11 1 2365.51 2357.84 21.72 o -2 11 1 3387.09 3449.68 25.94 o -1 11 1 2402.23 2358.80 20.97 o 0 11 1 1335.12 1311.19 10.57 o 1 11 1 1033.28 936.00 10.39 o 2 11 1 506.22 463.19 6.08 o 3 11 1 3582.98 3533.91 32.13 o 4 11 1 122.59 111.45 4.27 o 5 11 1 636.56 608.26 12.12 o 6 11 1 72.80 69.59 4.62 o 7 11 1 235.91 285.11 9.69 o -7 12 1 212.08 184.43 7.18 o -6 12 1 155.19 144.73 7.23 o -5 12 1 99.75 88.77 4.36 o -4 12 1 27.68 27.49 1.92 o -3 12 1 54.23 56.87 2.48 o -2 12 1 1.57 4.62 1.24 o -1 12 1 1.84 6.18 1.90 o 0 12 1 141.85 138.16 4.06 o 1 12 1 0.50 4.01 1.10 o 2 12 1 13.03 14.18 1.84 o 3 12 1 33.86 28.41 1.86 o 4 12 1 9.91 12.08 1.59 o 5 12 1 94.12 86.62 4.10 o 6 12 1 35.81 38.91 4.76 o -7 13 1 1384.54 1356.13 30.97 o -6 13 1 2250.43 2271.39 47.38 o -5 13 1 1201.54 1208.39 23.38 o -4 13 1 4389.27 4545.64 47.22 o -3 13 1 2148.69 2133.28 26.06 o -2 13 1 1067.27 1057.56 11.39 o -1 13 1 1345.58 1323.47 13.23 o 0 13 1 1874.68 1954.05 18.27 o 1 13 1 1480.03 1513.54 14.83 o 2 13 1 828.63 808.25 11.31 o 3 13 1 2467.43 2446.66 23.94 o 4 13 1 117.33 119.07 4.96 o 5 13 1 663.00 633.86 13.09 o 6 13 1 774.41 765.44 18.13 o -6 14 1 42.44 42.10 5.48 o -5 14 1 88.15 86.47 5.06 o -4 14 1 111.69 106.28 5.72 o -3 14 1 168.65 164.94 5.29 o -2 14 1 57.52 54.17 2.68 o -1 14 1 63.90 62.76 2.53 o 0 14 1 70.54 65.41 3.02 o 1 14 1 17.75 23.76 1.73 o 2 14 1 0.21 2.80 2.01 o 3 14 1 35.68 28.40 2.11 o 4 14 1 385.38 379.80 11.36 o 5 14 1 9.03 8.22 2.12 o 6 14 1 80.80 71.38 5.66 o -6 15 1 830.77 794.94 18.64 o -5 15 1 1800.88 1797.62 34.82 o -4 15 1 1828.69 1853.46 27.23 o -3 15 1 2526.92 2546.56 35.69 o -2 15 1 816.90 810.13 10.93 o -1 15 1 2083.12 2120.33 20.78 o 0 15 1 2962.90 2990.42 27.76 o 1 15 1 2064.94 2111.31 20.76 o 2 15 1 2286.87 2277.66 27.98 o 3 15 1 680.18 645.46 12.07 o 4 15 1 1080.22 1052.91 20.23 o 5 15 1 875.01 849.90 19.89 o -6 16 1 75.55 49.82 4.95 o -5 16 1 104.11 99.11 5.97 o -4 16 1 34.29 34.44 3.00 o -3 16 1 33.12 24.31 2.55 o -2 16 1 45.65 44.07 3.15 o -1 16 1 52.91 55.90 3.11 o 0 16 1 11.93 9.29 2.33 o 1 16 1 0.43 1.04 1.25 o 2 16 1 455.60 449.58 15.03 o 3 16 1 8.83 10.79 1.71 o 4 16 1 4.35 6.09 2.48 o 5 16 1 6.91 6.26 2.17 o -5 17 1 978.48 981.06 25.98 o -4 17 1 1793.28 1761.88 37.47 o -3 17 1 2761.35 2777.31 48.15 o -2 17 1 4154.28 4383.26 61.78 o -1 17 1 3310.78 3445.66 50.33 o 0 17 1 2909.45 3018.65 44.39 o 1 17 1 1261.46 1268.79 18.68 o 2 17 1 1573.20 1607.68 28.90 o 3 17 1 1327.31 1326.38 26.51 o 4 17 1 1372.45 1404.63 29.66 o 5 17 1 1797.33 1819.26 39.79 o -5 18 1 153.56 155.94 7.27 o -4 18 1 78.84 64.45 4.84 o -3 18 1 342.44 334.11 8.31 o -2 18 1 11.42 10.28 3.06 o -1 18 1 69.61 70.95 5.36 o 0 18 1 27.07 43.83 7.11 o 1 18 1 266.47 261.96 5.95 o 2 18 1 624.59 576.58 11.68 o 3 18 1 225.85 221.06 10.60 o 4 18 1 15.74 17.83 4.38 o -4 19 1 767.06 780.14 19.33 o -3 19 1 986.93 1004.25 22.30 o -2 19 1 218.02 217.64 6.14 o -1 19 1 946.84 976.15 16.46 o 0 19 1 862.81 854.84 16.48 o 1 19 1 1149.92 1158.68 25.60 o 2 19 1 1241.04 1280.28 27.04 o 3 19 1 1010.56 1026.82 26.32 o -3 20 1 24.07 15.19 2.60 o -2 20 1 59.54 64.31 4.37 o -1 20 1 11.53 11.56 2.16 o 0 20 1 121.41 121.76 5.76 o 1 20 1 50.84 59.94 7.43 o 2 20 1 17.16 17.31 4.63 o 3 20 1 0.16 10.84 3.78 o -2 21 1 533.52 543.82 12.34 o -1 21 1 679.83 709.66 19.51 o 0 21 1 1225.19 1243.65 30.41 o 1 21 1 252.99 245.94 9.55 o -9 0 2 464.64 496.19 17.87 o -8 0 2 991.96 949.79 29.24 o -7 0 2 1824.91 1862.10 35.53 o -6 0 2 1394.40 1337.56 22.57 o -5 0 2 2191.75 2193.30 25.61 o -4 0 2 3651.23 3564.02 37.07 o -3 0 2 11187.80 11006.58 79.23 o -2 0 2 320.01 250.66 4.88 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