#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218881.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_2218881_Fobs loop_ _publ_author_name 'Li, Xiu-Zhi' 'Wu, Bao-Zhen' 'Qu, Zhi-Rong' _publ_section_title ; Poly[diaqua-1\k^2^O-bis[\m~3~-2-(1H-tetrazol-5-yl)benzoato(2{-})]dicadmium(II)] ; _journal_coeditor_code BH2178 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1008 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.970 _cell_angle_gamma 90.000 _cell_length_a 19.8860 _cell_length_b 7.3522 _cell_length_c 15.4090 _exptl_crystal_F_000 1231.75 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bh2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qzr in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 391.13 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 76682.45 73502.20 2568.65 o 6 0 0 24222.27 23172.15 452.55 o 8 0 0 103163.52 102079.47 1934.13 o 10 0 0 91183.91 93137.29 1996.11 o 12 0 0 38322.84 39155.85 945.97 o 14 0 0 21998.42 21644.43 834.77 o 16 0 0 8039.06 8159.60 191.87 o 18 0 0 3045.65 3033.18 160.20 o 20 0 0 5330.44 5186.38 200.89 o 22 0 0 2747.81 2659.08 140.77 o 1 1 0 12415.00 10928.61 128.66 o 3 1 0 7324.59 7304.23 108.41 o 5 1 0 202.01 182.46 8.79 o 7 1 0 4406.01 4251.01 46.00 o 9 1 0 5379.05 4998.27 76.88 o 11 1 0 4906.43 4843.00 64.51 o 13 1 0 57.66 77.85 10.24 o 15 1 0 2076.06 2005.77 42.16 o 17 1 0 3763.66 3788.60 86.70 o 19 1 0 2302.81 2308.72 82.48 o 21 1 0 1205.48 1165.13 70.80 o 0 2 0 21830.02 21372.78 287.09 o 2 2 0 5301.76 5735.98 74.63 o 4 2 0 721.75 851.67 9.55 o 6 2 0 2077.16 2199.63 49.03 o 8 2 0 654.90 753.76 17.11 o 10 2 0 70.48 80.85 15.46 o 12 2 0 464.24 462.67 13.89 o 14 2 0 732.83 697.06 24.49 o 16 2 0 787.69 831.69 41.25 o 18 2 0 5.01 40.70 25.48 o 20 2 0 3.19 16.54 16.99 o 1 3 0 51778.57 50135.20 534.28 o 3 3 0 94663.57 94953.23 1280.96 o 5 3 0 28007.31 26804.53 243.04 o 7 3 0 23530.03 22288.30 183.73 o 9 3 0 18955.37 18813.02 262.14 o 11 3 0 29774.14 29562.92 591.75 o 13 3 0 16323.15 16623.93 341.03 o 15 3 0 2986.93 2896.57 82.48 o 17 3 0 6363.13 6000.70 266.30 o 19 3 0 3275.39 3333.63 106.69 o 0 4 0 41463.10 38913.57 743.08 o 2 4 0 44480.86 42764.04 502.64 o 4 4 0 51498.58 50899.42 501.05 o 6 4 0 45204.03 45314.48 574.27 o 8 4 0 18637.53 17540.41 303.07 o 10 4 0 15584.50 15536.89 292.50 o 12 4 0 14135.42 13671.83 512.72 o 14 4 0 16644.76 17132.17 383.37 o 16 4 0 3525.37 3596.05 113.88 o 18 4 0 2524.27 2602.98 92.49 o 1 5 0 3467.98 3368.18 47.64 o 3 5 0 6.87 40.37 10.79 o 5 5 0 348.12 346.01 33.93 o 7 5 0 0.31 45.89 15.15 o 9 5 0 438.48 469.17 26.31 o 11 5 0 8.18 58.25 30.07 o 13 5 0 90.59 72.61 16.13 o 15 5 0 152.12 164.49 23.91 o 17 5 0 0.37 30.45 20.81 o 0 6 0 18112.38 18373.17 466.01 o 2 6 0 2931.45 3072.89 50.03 o 4 6 0 3677.16 3771.39 72.68 o 6 6 0 2612.20 2619.50 56.47 o 8 6 0 4430.96 4097.33 81.10 o 10 6 0 3960.67 3793.90 102.83 o 12 6 0 2734.61 2793.18 86.14 o 14 6 0 2738.67 2794.38 98.13 o 16 6 0 336.93 350.73 33.17 o 1 7 0 8852.31 8923.36 154.80 o 3 7 0 19551.58 19763.88 340.37 o 5 7 0 19802.32 19906.70 376.86 o 7 7 0 20764.78 20887.43 438.03 o 9 7 0 12117.19 12378.00 283.93 o 11 7 0 10416.08 10727.54 267.39 o 13 7 0 5813.35 6071.00 182.76 o 0 8 0 5210.54 5271.90 190.08 o 2 8 0 3805.09 3755.95 88.16 o 4 8 0 1646.33 1603.11 48.80 o 6 8 0 1443.79 1463.18 51.99 o 8 8 0 2009.02 1902.16 68.07 o 10 8 0 2078.27 2062.86 76.48 o 1 9 0 264.07 264.55 27.03 o -21 1 1 1253.70 1312.07 58.28 o -19 1 1 3537.72 3685.66 108.63 o -17 1 1 1674.53 1688.93 48.80 o -15 1 1 2212.31 2136.76 39.99 o -13 1 1 8331.26 8181.60 120.14 o -11 1 1 15686.91 15607.14 221.90 o -9 1 1 6384.59 5935.17 70.20 o -7 1 1 5433.27 5342.58 68.96 o -5 1 1 3151.23 3137.11 63.06 o -3 1 1 58516.91 59205.70 886.69 o -1 1 1 6466.66 6721.75 64.31 o 1 1 1 20153.91 19730.17 105.43 o 3 1 1 24001.13 25627.78 386.70 o 5 1 1 30550.99 30729.17 336.89 o 7 1 1 19666.40 19712.93 210.22 o 9 1 1 4530.75 4089.57 56.35 o 11 1 1 5748.18 5790.26 80.16 o 13 1 1 7309.54 7232.12 107.05 o 15 1 1 5276.73 5270.52 88.51 o 17 1 1 5379.90 5128.28 111.56 o 19 1 1 1899.52 1690.09 52.42 o 21 1 1 1070.45 1122.72 62.06 o -22 2 1 283.16 304.09 38.74 o -20 2 1 91.11 98.90 19.59 o -18 2 1 172.19 203.11 18.05 o -16 2 1 3068.17 3047.82 70.58 o -14 2 1 2124.57 2093.50 47.95 o -12 2 1 3.97 62.60 17.61 o -10 2 1 2256.91 2373.23 40.96 o -8 2 1 12245.04 12586.04 153.42 o -6 2 1 38214.05 41354.01 727.67 o -4 2 1 114.97 177.69 28.89 o -2 2 1 4927.86 5340.20 62.02 o 0 2 1 502.26 649.87 10.74 o 2 2 1 5190.09 5064.50 74.69 o 4 2 1 8091.69 8255.90 81.98 o 6 2 1 2729.29 2661.36 36.04 o 8 2 1 4.35 41.31 11.73 o 10 2 1 1348.29 1206.64 20.82 o 12 2 1 252.61 243.87 19.22 o 14 2 1 4325.63 4094.14 82.98 o 16 2 1 1373.32 1321.58 51.46 o 18 2 1 631.07 587.61 37.21 o 20 2 1 20.68 94.63 28.26 o -21 3 1 77.41 117.71 22.30 o -19 3 1 275.30 292.53 32.76 o -17 3 1 982.80 1015.96 46.41 o -15 3 1 1251.48 1355.67 50.65 o -13 3 1 1115.53 1153.04 29.77 o -11 3 1 194.90 178.17 11.86 o -9 3 1 3557.61 3442.21 49.14 o -7 3 1 15426.66 15128.89 180.35 o -5 3 1 19131.12 19802.12 168.79 o -3 3 1 4469.07 3915.59 66.94 o -1 3 1 304.98 218.30 8.34 o 1 3 1 4176.02 3910.83 37.89 o 3 3 1 14951.33 14843.11 204.31 o 5 3 1 12012.87 11812.00 143.03 o 7 3 1 8557.66 8374.18 108.21 o 9 3 1 9311.00 9122.55 296.50 o 11 3 1 10266.98 10324.42 214.75 o 13 3 1 7460.03 7655.66 174.95 o 15 3 1 2357.27 2384.22 75.79 o 17 3 1 1973.79 1932.33 69.72 o 19 3 1 1234.81 1274.35 58.42 o -20 4 1 843.88 773.29 48.70 o -18 4 1 745.59 774.86 46.70 o -16 4 1 2307.08 2393.04 84.11 o -14 4 1 3851.08 3941.23 106.69 o -12 4 1 2451.66 2312.14 64.26 o -10 4 1 4869.92 4891.60 104.94 o -8 4 1 1159.18 1091.26 30.33 o -6 4 1 3813.64 4113.29 44.49 o -4 4 1 2080.32 1826.65 31.36 o -2 4 1 14241.01 13922.20 145.81 o 0 4 1 20916.36 20658.99 212.59 o 2 4 1 9683.85 9173.66 93.61 o 4 4 1 7093.13 6959.30 111.65 o 6 4 1 10109.18 10039.98 141.47 o 8 4 1 4817.96 4712.08 80.13 o 10 4 1 3216.61 3177.50 78.36 o 12 4 1 291.87 352.42 32.71 o 14 4 1 4275.39 4215.26 118.06 o 16 4 1 2004.42 1904.74 76.23 o 18 4 1 1469.96 1411.40 60.47 o -17 5 1 481.91 520.29 40.08 o -15 5 1 501.73 515.89 37.30 o -13 5 1 200.39 213.81 22.87 o -11 5 1 50.38 126.58 21.68 o -9 5 1 166.66 192.82 19.27 o -7 5 1 7.06 61.77 18.33 o -5 5 1 624.07 555.62 12.54 o -3 5 1 1441.76 1464.39 37.69 o -1 5 1 10590.04 10389.71 192.65 o 1 5 1 6813.94 6829.76 85.99 o 3 5 1 2845.82 2735.20 40.18 o 5 5 1 655.77 674.93 22.83 o 7 5 1 1781.99 1883.57 41.05 o 9 5 1 3565.26 3613.46 150.10 o 11 5 1 2252.00 2246.87 68.07 o 13 5 1 155.04 166.24 23.87 o 15 5 1 121.09 214.11 24.38 o 17 5 1 24.66 53.89 18.38 o -16 6 1 1092.30 1184.31 60.37 o -14 6 1 1030.26 1049.71 51.44 o -12 6 1 2232.75 2223.38 69.57 o -10 6 1 4747.79 4546.03 114.07 o -8 6 1 3717.19 3773.05 75.17 o -6 6 1 5312.15 5390.66 113.50 o -4 6 1 8282.98 7689.04 180.18 o -2 6 1 12386.26 12103.73 192.88 o 0 6 1 9279.65 8963.90 123.43 o 2 6 1 3765.81 3755.49 57.01 o 4 6 1 5186.50 5255.85 98.96 o 6 6 1 8743.17 8995.30 157.11 o 8 6 1 10003.12 10169.44 215.91 o 10 6 1 7765.74 7576.87 183.82 o 12 6 1 3561.33 3578.54 108.59 o 14 6 1 3038.12 3168.94 104.58 o -13 7 1 168.34 167.87 24.29 o -11 7 1 6.28 52.10 16.33 o -9 7 1 37.21 48.23 18.37 o -7 7 1 715.44 660.94 33.92 o -5 7 1 788.95 782.80 30.41 o -3 7 1 1278.03 1245.65 36.65 o -1 7 1 303.20 306.33 13.19 o 1 7 1 134.79 190.45 15.98 o 3 7 1 1254.70 1256.57 38.17 o 5 7 1 307.29 286.84 19.34 o 7 7 1 27.37 48.46 22.63 o 9 7 1 238.60 213.28 23.55 o 11 7 1 40.49 39.61 20.83 o 13 7 1 0.01 1.64 13.52 o -10 8 1 961.73 988.06 51.51 o -8 8 1 2474.12 2466.44 77.65 o -6 8 1 2759.95 2613.22 81.39 o -4 8 1 3438.44 3403.37 83.17 o -2 8 1 2122.64 2229.02 70.50 o 0 8 1 3889.24 3861.70 107.94 o 2 8 1 3823.73 3952.64 92.18 o 4 8 1 4495.02 4372.49 115.73 o 6 8 1 2374.54 2402.83 76.23 o 8 8 1 3361.07 3320.55 106.01 o -3 9 1 1217.61 1195.01 63.23 o -1 9 1 1430.25 1376.93 59.61 o 1 9 1 1294.25 1332.64 54.72 o -22 0 2 466.78 430.00 47.81 o -20 0 2 701.47 691.62 54.80 o -18 0 2 51.17 40.72 13.75 o -16 0 2 381.65 376.51 62.95 o -14 0 2 2618.68 2508.26 61.64 o -12 0 2 0.36 38.03 8.96 o -10 0 2 18.52 32.81 6.87 o -8 0 2 4419.84 4704.18 92.86 o -6 0 2 1227.77 1353.53 61.01 o -4 0 2 6008.04 6778.82 70.30 o 2 0 2 16129.00 16202.51 231.15 o 4 0 2 157.26 306.17 32.15 o 6 0 2 677.80 886.28 46.88 o 8 0 2 3820.62 4236.16 92.92 o 10 0 2 832.03 950.94 46.37 o 12 0 2 1632.65 1679.43 48.42 o 14 0 2 323.32 398.99 35.28 o 16 0 2 1177.67 1152.74 88.61 o 18 0 2 129.29 146.02 30.70 o 20 0 2 491.54 472.24 45.29 o -21 1 2 1312.91 1244.50 55.29 o -19 1 2 7292.58 7410.71 188.24 o -17 1 2 8469.15 8591.71 195.96 o -15 1 2 7099.91 7003.21 177.17 o -13 1 2 4785.08 5058.72 131.53 o -11 1 2 2798.28 2604.96 41.33 o -9 1 2 45508.02 46328.94 869.05 o -7 1 2 89463.59 87362.77 1702.06 o -5 1 2 132979.83 135011.97 1887.41 o -3 1 2 17824.63 17290.78 382.01 o -1 1 2 31672.17 30933.46 283.12 o 1 1 2 13494.46 13047.30 241.95 o 3 1 2 19086.48 18994.55 248.21 o 5 1 2 24565.88 24746.35 314.44 o 7 1 2 39203.84 39508.25 806.65 o 9 1 2 19279.91 18256.87 482.18 o 11 1 2 5457.80 5370.84 80.75 o 13 1 2 4766.72 4655.52 93.66 o 15 1 2 4507.89 4550.47 80.96 o 17 1 2 4275.69 4247.73 96.01 o 19 1 2 3037.74 2842.40 87.67 o -22 2 2 3650.19 3618.97 152.33 o -20 2 2 4343.41 4174.02 164.95 o -18 2 2 8968.03 9101.50 248.51 o -16 2 2 15232.87 15785.09 279.94 o -14 2 2 8226.68 8155.13 140.89 o -12 2 2 20618.73 20648.58 297.98 o -10 2 2 40810.45 40256.71 494.50 o -8 2 2 70475.45 71251.33 1033.58 o -6 2 2 62213.91 63024.26 833.80 o -4 2 2 54377.26 50860.04 657.44 o -2 2 2 62676.93 59270.73 1212.16 o 0 2 2 47111.16 44100.02 371.21 o 2 2 2 74982.89 75228.66 1155.34 o 4 2 2 62976.81 57510.81 801.90 o 6 2 2 43838.59 42885.32 584.32 o 8 2 2 29178.16 28311.72 289.88 o 10 2 2 30539.68 28987.44 333.39 o 12 2 2 23106.15 21935.65 306.16 o 14 2 2 17039.29 16166.89 368.41 o 16 2 2 15439.59 14881.13 342.08 o 18 2 2 6476.21 6376.17 172.80 o 20 2 2 3780.33 3850.42 173.28 o -21 3 2 3.36 72.34 44.88 o -19 3 2 119.45 171.95 32.47 o -17 3 2 127.89 138.56 20.75 o -15 3 2 6618.39 6512.23 119.46 o -13 3 2 1383.77 1450.63 36.13 o -11 3 2 1445.23 1514.32 30.73 o -9 3 2 190.58 222.72 23.78 o -7 3 2 13626.75 14721.21 161.29 o -5 3 2 19805.48 20581.88 266.12 o -3 3 2 5566.59 5482.57 54.74 o -1 3 2 5364.30 5704.29 56.66 o 1 3 2 55.57 65.56 3.92 o 3 3 2 1370.37 2036.00 37.92 o 5 3 2 4828.60 4901.96 121.48 o 7 3 2 934.20 889.95 26.83 o 9 3 2 1800.44 1781.62 36.51 o 11 3 2 3009.07 3035.40 56.68 o 13 3 2 392.40 417.84 28.05 o 15 3 2 337.98 340.94 27.49 o 17 3 2 61.31 130.28 22.22 o 19 3 2 0.28 18.26 14.54 o -20 4 2 22.22 53.33 26.51 o -18 4 2 1.62 9.51 13.99 o -16 4 2 6.49 39.91 33.51 o -14 4 2 306.95 325.42 25.49 o -12 4 2 51.46 67.48 13.09 o -10 4 2 25.41 44.30 13.02 o -8 4 2 210.16 242.90 7.22 o -6 4 2 215.40 190.74 7.34 o -4 4 2 2869.32 2798.04 52.20 o -2 4 2 2318.76 2231.08 40.30 o 0 4 2 242.14 232.91 7.85 o 2 4 2 6803.41 7046.52 70.79 o 4 4 2 10445.00 10799.01 167.28 o 6 4 2 7481.50 7591.28 113.93 o 8 4 2 2732.04 2741.38 81.29 o 10 4 2 2900.95 2700.26 69.27 o 12 4 2 3153.77 3224.42 91.69 o 14 4 2 849.02 882.45 42.30 o 16 4 2 1941.80 1917.59 77.24 o 18 4 2 477.49 446.51 37.26 o -19 5 2 7378.61 7170.93 217.36 o -17 5 2 7237.15 6825.77 213.91 o -15 5 2 14374.58 14255.58 333.94 o -13 5 2 24892.75 25144.16 538.29 o -11 5 2 17865.59 18642.55 374.54 o -9 5 2 21059.97 19995.87 1331.65 o -7 5 2 26311.94 26550.58 296.53 o -5 5 2 54570.91 54487.96 621.03 o -3 5 2 44616.60 44346.27 517.40 o -1 5 2 35386.66 34676.65 403.86 o 1 5 2 25294.67 24402.21 277.41 o 3 5 2 27650.43 26618.02 379.67 o 5 5 2 28523.17 27836.56 469.56 o 7 5 2 25224.77 24811.21 384.07 o 9 5 2 13084.14 13053.47 296.94 o 11 5 2 8475.38 8697.16 204.00 o 13 5 2 6691.66 6750.97 222.71 o 15 5 2 3607.60 3520.04 106.62 o 17 5 2 3425.59 3253.06 122.54 o -16 6 2 1963.97 1999.61 76.87 o -14 6 2 3931.60 4062.31 117.37 o -12 6 2 8841.71 9026.31 217.13 o -10 6 2 3788.72 3996.15 105.49 o -8 6 2 2530.11 2665.29 55.20 o -6 6 2 1976.43 2067.99 46.63 o -4 6 2 12170.24 11888.74 226.52 o -2 6 2 11148.39 10956.46 183.93 o 0 6 2 3623.64 3513.48 55.39 o 2 6 2 12527.60 12129.31 200.34 o 4 6 2 9303.76 9217.31 160.07 o 6 6 2 8834.79 8742.62 179.86 o 8 6 2 2158.43 2406.66 71.44 o 10 6 2 3818.32 3879.79 105.94 o 12 6 2 3933.13 3899.30 121.18 o 14 6 2 1568.52 1517.73 68.95 o -13 7 2 112.03 118.47 20.18 o -11 7 2 754.09 794.31 44.04 o -9 7 2 135.12 118.00 15.94 o -7 7 2 1.18 87.31 32.74 o -5 7 2 325.43 311.75 22.58 o -3 7 2 247.86 275.53 20.29 o -1 7 2 174.26 163.05 13.01 o 1 7 2 52.15 67.03 10.85 o 3 7 2 1.40 34.09 26.28 o 5 7 2 269.13 286.37 22.47 o 7 7 2 1034.94 1101.12 44.04 o 9 7 2 309.14 253.61 24.33 o 11 7 2 419.82 406.79 32.98 o -10 8 2 4041.63 4186.93 125.86 o -8 8 2 4044.50 4278.57 117.35 o -6 8 2 2652.51 2660.35 78.89 o -4 8 2 2838.46 2895.52 73.39 o -2 8 2 7284.49 7392.40 177.26 o 0 8 2 9047.74 9084.96 181.05 o 2 8 2 8395.61 8609.53 179.91 o 4 8 2 6182.00 6275.00 139.44 o 6 8 2 4358.22 4485.10 125.55 o 8 8 2 4007.97 3972.70 119.03 o -1 9 2 9139.68 9205.39 241.61 o -23 1 3 821.45 940.37 66.05 o -21 1 3 494.55 529.51 37.94 o -19 1 3 1869.17 1909.13 70.16 o -17 1 3 2891.79 2855.79 82.62 o -15 1 3 11660.83 11840.84 302.17 o -13 1 3 20370.71 20234.78 456.57 o -11 1 3 13674.82 13716.60 213.21 o -9 1 3 10458.93 10288.14 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