#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209618.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_2209618_Fobs loop_ _publ_author_name 'Liu, Wen-Long' 'Zhang, Yan-Yan' 'Lu, Yao' 'Hu, Xiao-Ya' _publ_section_title ; Hexaaquacadmium(II) bis{[N-(2-oxidobenzylidene)alanylglycinato]cuprate(II)} dodecahydrate ; _journal_coeditor_code OB2027 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1582 _journal_page_last m1583 _journal_volume 62 _journal_year 2006 _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 117.458 _cell_angle_gamma 90.000 _cell_length_a 28.6346 _cell_length_b 11.8152 _cell_length_c 14.5839 _exptl_crystal_F_000 2176.00 _reflns_d_resolution_high 0.8377 _[local]_cod_data_source_file ob2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 30311bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 955.16 _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 275938.16 297495.41 2482.69 o 6 0 0 10267.69 13133.91 450.88 o 8 0 0 3340.36 3667.44 302.18 o 10 0 0 7311.01 7769.45 448.00 o 12 0 0 1924.56 2027.02 285.87 o 14 0 0 21544.33 22769.22 904.63 o 16 0 0 1122.37 1334.40 304.10 o 18 0 0 39399.88 43254.33 1438.01 o 20 0 0 871.68 934.37 330.96 o 22 0 0 17999.94 18226.26 1212.57 o 24 0 0 46.92 0.00 169.24 o 26 0 0 20405.48 21130.72 1260.53 o 1 1 0 46764.40 47786.50 1405.60 o 3 1 0 27173.95 29342.72 717.75 o 5 1 0 31510.58 35229.43 386.15 o 7 1 0 6663.92 6631.87 203.83 o 9 1 0 23482.88 24109.18 539.13 o 11 1 0 12791.64 13852.48 443.20 o 13 1 0 105682.17 117521.63 1603.00 o 15 1 0 826.85 1052.40 186.68 o 17 1 0 59549.65 63428.89 1827.96 o 19 1 0 3769.82 4121.64 352.99 o 21 1 0 9533.39 8873.75 365.82 o 23 1 0 6828.33 6622.26 395.89 o 25 1 0 376.90 339.02 234.77 o 27 1 0 4602.72 4146.13 459.19 o 29 1 0 463.55 717.56 382.76 o 0 2 0 97632.34 96493.47 2838.00 o 2 2 0 262.94 207.43 34.31 o 4 2 0 106434.81 112091.42 1613.09 o 6 2 0 5362.02 5030.61 143.37 o 8 2 0 14918.02 15002.98 314.83 o 10 2 0 262.71 123.40 87.35 o 12 2 0 29319.18 31341.73 549.88 o 14 2 0 9123.14 9147.00 340.75 o 16 2 0 1881.74 2074.29 173.56 o 18 2 0 32361.98 33874.54 631.63 o 20 2 0 950.89 966.19 167.58 o 22 2 0 3968.03 3948.51 400.44 o 24 2 0 353.74 145.05 211.05 o 26 2 0 4325.86 4602.04 472.03 o 28 2 0 92.25 56.91 237.59 o 30 2 0 3453.83 3393.08 657.13 o 1 3 0 10470.10 11673.06 248.14 o 3 3 0 17652.28 17595.58 613.29 o 5 3 0 28520.37 28553.33 451.67 o 7 3 0 10312.96 11200.22 227.46 o 9 3 0 6782.87 6176.58 187.90 o 11 3 0 49583.21 53399.37 742.13 o 13 3 0 27841.37 27797.94 649.12 o 15 3 0 2266.16 2152.32 170.63 o 17 3 0 5607.83 5928.45 276.23 o 19 3 0 10045.34 10291.04 374.57 o 21 3 0 3445.63 3202.33 376.57 o 23 3 0 2905.97 2759.78 557.36 o 25 3 0 3040.05 2734.88 381.21 o 27 3 0 383.15 291.11 249.10 o 29 3 0 1027.84 665.76 441.28 o 0 4 0 10009.19 11868.55 291.48 o 2 4 0 25129.67 25817.57 378.99 o 4 4 0 374.37 524.57 78.12 o 6 4 0 37852.79 39369.91 834.78 o 8 4 0 23009.81 24179.63 418.09 o 10 4 0 18103.16 17462.45 369.42 o 12 4 0 8021.78 8544.01 274.68 o 14 4 0 6118.27 5360.09 241.37 o 16 4 0 14048.03 12992.00 612.71 o 18 4 0 3317.92 3510.31 285.85 o 20 4 0 8451.05 8773.85 658.57 o 22 4 0 171.29 112.98 208.17 o 24 4 0 5082.87 5198.50 712.77 o 26 4 0 1055.39 948.27 292.95 o 28 4 0 1831.83 1913.42 441.28 o 1 5 0 16940.48 17873.95 300.74 o 3 5 0 4681.93 3803.37 138.01 o 5 5 0 10060.41 9687.38 387.00 o 7 5 0 57796.67 57234.65 1535.79 o 9 5 0 2878.32 3156.89 158.94 o 11 5 0 26092.82 26015.23 775.48 o 13 5 0 45.02 0.00 95.94 o 15 5 0 44299.28 45033.67 864.70 o 17 5 0 1805.06 1469.66 441.28 o 19 5 0 8571.03 8985.11 1517.15 o 21 5 0 5560.81 5300.11 1006.32 o 23 5 0 758.43 932.13 277.02 o 25 5 0 5889.61 5297.50 530.02 o 27 5 0 496.46 792.10 274.69 o 0 6 0 13155.31 11754.15 355.07 o 2 6 0 108217.70 99166.97 1503.34 o 4 6 0 2081.15 1686.00 112.77 o 6 6 0 49353.13 41835.60 2357.67 o 8 6 0 5369.21 5609.60 212.62 o 10 6 0 4633.67 4579.11 203.88 o 12 6 0 14103.10 13300.68 414.65 o 14 6 0 5319.33 5244.14 330.25 o 16 6 0 188.36 400.54 239.27 o 18 6 0 2325.75 1963.17 332.09 o 20 6 0 3864.26 3948.87 448.38 o 22 6 0 107.16 0.00 210.56 o 24 6 0 13996.97 14835.27 851.40 o 26 6 0 374.57 422.53 259.13 o 1 7 0 278.10 287.28 88.88 o 3 7 0 11406.91 10201.49 254.76 o 5 7 0 7.12 44.33 75.14 o 7 7 0 25576.00 23005.76 1650.81 o 9 7 0 2023.40 1624.57 186.89 o 11 7 0 40804.62 41373.43 1131.51 o 13 7 0 580.48 500.92 151.12 o 15 7 0 9655.43 9565.27 611.56 o 17 7 0 2004.32 1969.65 336.45 o 19 7 0 4273.86 4542.38 486.96 o 21 7 0 1460.42 1180.03 412.02 o 23 7 0 1856.03 2287.46 403.20 o 25 7 0 1880.80 2163.06 407.29 o 0 8 0 10875.64 9866.69 386.43 o 2 8 0 28269.31 28137.10 637.16 o 4 8 0 80.24 16.22 89.36 o 6 8 0 35776.71 32738.25 2449.03 o 8 8 0 497.35 620.49 156.60 o 10 8 0 12728.65 13283.58 452.42 o 12 8 0 7267.82 7114.09 353.63 o 14 8 0 567.98 728.90 202.01 o 16 8 0 5736.94 5803.26 611.08 o 18 8 0 95.72 195.74 217.03 o 20 8 0 6561.35 6963.55 594.76 o 22 8 0 844.69 591.82 307.17 o 24 8 0 6157.63 6964.54 652.41 o 1 9 0 5040.15 5464.63 228.36 o 3 9 0 543.07 601.93 135.44 o 5 9 0 1827.60 1736.94 204.24 o 7 9 0 24442.91 24618.02 853.49 o 9 9 0 1267.34 1460.13 200.77 o 11 9 0 19447.23 19925.48 580.31 o 13 9 0 1186.21 850.02 210.16 o 15 9 0 2522.41 2917.05 343.64 o 17 9 0 1649.12 1738.69 342.56 o 19 9 0 2712.67 2770.99 414.90 o 21 9 0 214.59 216.45 268.61 o 23 9 0 834.67 829.29 308.24 o 0 10 0 803.67 1082.31 208.97 o 2 10 0 2684.63 3232.25 254.12 o 4 10 0 2222.63 2242.76 231.90 o 6 10 0 5433.00 4949.10 323.18 o 8 10 0 5472.04 5059.15 318.11 o 10 10 0 4651.82 4601.67 313.56 o 12 10 0 2725.38 3164.42 329.39 o 14 10 0 3233.77 3101.51 336.84 o 16 10 0 1665.05 2189.44 369.90 o 18 10 0 491.65 302.60 286.40 o 20 10 0 1050.96 825.77 316.97 o 1 11 0 2417.03 2629.78 355.75 o 3 11 0 1563.14 1672.75 215.09 o 5 11 0 4837.66 4968.95 356.41 o 7 11 0 2752.69 2943.48 265.27 o 9 11 0 5317.58 5503.60 411.14 o 11 11 0 8.92 161.06 178.79 o 13 11 0 5780.00 6189.30 464.40 o 15 11 0 61.67 92.98 191.81 o 17 11 0 2822.11 3477.38 484.26 o 0 12 0 12520.33 11771.69 1001.52 o 2 12 0 24.57 0.00 202.18 o 4 12 0 10863.34 11863.22 710.75 o 6 12 0 98.55 0.00 152.43 o 8 12 0 2649.62 2631.66 324.46 o 10 12 0 393.83 332.84 218.10 o 12 12 0 999.15 1201.02 267.89 o 14 12 0 900.76 944.37 260.75 o 1 13 0 1367.10 1522.92 327.33 o 3 13 0 346.41 194.92 230.88 o 5 13 0 2169.87 2553.05 393.85 o 7 13 0 241.03 167.88 330.00 o 9 13 0 5643.71 6660.25 491.20 o 11 13 0 319.92 547.44 241.29 o 0 14 0 4215.92 5289.63 753.06 o 2 14 0 9.33 209.97 250.77 o -31 1 1 136.10 20.15 367.42 o -29 1 1 2.98 0.00 279.16 o -27 1 1 1045.54 971.68 226.32 o -25 1 1 5718.91 5599.06 383.73 o -23 1 1 108.03 93.02 135.56 o -21 1 1 18.67 6.65 138.11 o -19 1 1 3065.79 3122.35 227.83 o -17 1 1 715.49 898.89 162.54 o -15 1 1 5400.68 5056.74 269.33 o -13 1 1 8053.53 8772.75 318.41 o -11 1 1 11633.34 11291.65 329.54 o -9 1 1 21852.21 25243.95 851.24 o -7 1 1 686.08 656.30 88.79 o -5 1 1 13823.47 14301.14 354.95 o -3 1 1 9487.97 9974.40 366.79 o -1 1 1 6912.19 5363.50 299.82 o 1 1 1 14939.61 15761.64 280.49 o 3 1 1 24040.18 27694.39 433.14 o 5 1 1 11452.95 13279.77 254.83 o 7 1 1 734.49 1085.14 113.90 o 9 1 1 967.34 1040.70 143.12 o 11 1 1 4913.82 5608.94 295.66 o 13 1 1 1626.63 1739.56 201.38 o 15 1 1 3496.32 3025.00 273.43 o 17 1 1 1179.12 1484.40 194.52 o 19 1 1 264.94 284.01 160.07 o 21 1 1 467.10 254.16 164.69 o 23 1 1 296.85 15.70 192.46 o 25 1 1 1217.01 1443.49 307.75 o 27 1 1 557.67 800.06 408.67 o -30 2 1 1458.05 1780.60 362.11 o -28 2 1 2717.32 2832.09 398.04 o -26 2 1 1852.62 1800.89 323.16 o -24 2 1 636.92 513.23 187.30 o -22 2 1 21.73 0.00 151.39 o -20 2 1 4.20 55.74 108.83 o -18 2 1 209.39 327.24 123.41 o -16 2 1 3157.04 3174.25 194.76 o -14 2 1 1735.18 1624.49 142.62 o -12 2 1 3811.07 3861.77 178.66 o -10 2 1 2497.07 3332.49 149.45 o -8 2 1 130927.15 136709.22 2589.86 o -6 2 1 1918.27 2260.74 103.32 o -4 2 1 6934.32 6770.88 136.82 o -2 2 1 1673.75 1665.66 68.97 o 0 2 1 611.24 1080.83 69.67 o 2 2 1 373.69 164.67 74.90 o 4 2 1 11498.62 11103.14 807.74 o 6 2 1 595.59 435.67 90.70 o 8 2 1 3704.28 4190.49 185.09 o 10 2 1 3122.20 3258.26 185.45 o 12 2 1 27116.64 27548.34 686.44 o 14 2 1 7728.37 8306.21 328.15 o 16 2 1 3339.45 3340.48 247.12 o 18 2 1 11706.54 12155.33 452.74 o 20 2 1 86.11 8.31 199.62 o 22 2 1 4006.20 4184.11 416.01 o 24 2 1 639.53 854.16 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1 1407.21 936.29 421.14 o -16 6 1 139.01 250.45 230.25 o -14 6 1 35.49 2.86 135.64 o -12 6 1 492.96 755.80 123.32 o -10 6 1 851.29 1307.42 128.42 o -8 6 1 6864.37 6650.44 393.36 o -6 6 1 9465.36 8479.49 577.00 o -4 6 1 357.65 305.78 80.26 o -2 6 1 4111.48 4027.10 158.15 o 0 6 1 4899.42 4507.67 166.09 o 2 6 1 1649.29 1592.77 113.33 o 4 6 1 96.16 80.68 78.39 o 6 6 1 7765.98 8081.24 328.47 o 8 6 1 1910.72 1945.90 138.22 o 10 6 1 41.23 0.00 107.82 o 12 6 1 38.08 45.36 158.51 o 14 6 1 888.14 965.27 204.17 o 16 6 1 72.95 83.30 174.85 o 18 6 1 3291.15 3197.38 402.40 o 20 6 1 324.20 497.73 265.02 o 22 6 1 127.74 47.35 235.11 o 24 6 1 246.29 175.79 260.69 o 26 6 1 600.51 728.74 330.68 o -27 7 1 123.59 30.86 242.03 o -25 7 1 14.50 234.07 262.37 o -23 7 1 184.88 36.35 226.67 o -21 7 1 66.81 0.00 218.30 o -19 7 1 554.37 402.42 252.65 o -17 7 1 428.76 229.57 169.39 o -15 7 1 12.03 0.00 151.05 o -13 7 1 18.80 0.00 125.60 o -11 7 1 4060.16 3670.12 206.56 o -9 7 1 16.68 78.80 94.20 o -7 7 1 114.76 159.91 96.96 o -5 7 1 20.69 0.00 75.70 o -3 7 1 403.53 343.31 87.57 o -1 7 1 4822.42 4298.85 176.28 o 1 7 1 6494.06 6952.95 246.68 o 3 7 1 1681.02 1325.01 117.09 o 5 7 1 103.19 37.45 84.02 o 7 7 1 256.13 92.07 123.56 o 9 7 1 1225.29 1012.72 164.36 o 11 7 1 1064.66 1328.65 184.92 o 13 7 1 191.35 65.46 165.10 o 15 7 1 6.00 13.59 209.24 o 17 7 1 239.70 0.00 209.35 o 19 7 1 214.38 19.51 218.80 o 21 7 1 740.88 809.12 291.65 o 23 7 1 0.66 134.82 242.83 o 25 7 1 0.44 0.00 218.06 o -24 8 1 5.78 0.00 248.62 o -22 8 1 468.40 604.47 316.09 o -20 8 1 121.62 227.51 240.31 o -18 8 1 261.45 0.00 201.25 o -16 8 1 678.95 662.21 204.19 o -14 8 1 1136.16 1246.98 228.06 o -12 8 1 464.19 375.62 180.90 o -10 8 1 8140.67 7387.55 339.23 o -8 8 1 509.01 674.62 126.98 o -6 8 1 7762.55 7126.90 272.75 o -4 8 1 3193.57 3283.53 172.67 o -2 8 1 3270.01 3069.76 170.29 o 0 8 1 8634.80 8910.49 261.77 o 2 8 1 41.66 52.60 93.36 o 4 8 1 12.24 110.13 123.09 o 6 8 1 591.18 611.42 155.89 o 8 8 1 540.95 558.97 157.26 o 10 8 1 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