#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222013.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_2222013_Fobs loop_ _publ_author_name 'Rychlewska, Urszula' 'Warzajtis, Beata' 'Dimitrijevi\'c, Mirjana Dj.' 'Draskovic, Nenad S.' 'Djuran, Milo\O^1^,O^2^:O^1^,O^1'^)-\m~2~-sulfato-\k^2^O:O'-dicadmium(II)] monohydrate] ; _journal_coeditor_code GK2209 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m648 _journal_page_last m649 _journal_volume 65 _journal_year 2009 _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 107.528 _cell_angle_gamma 90.000 _cell_length_a 13.5750 _cell_length_b 8.5777 _cell_length_c 13.7734 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file gk2209Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdbdta in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 629.48 _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 2 0 0 92904.39 81541.14 513.07 o 4 0 0 18014.74 17073.02 159.57 o 6 0 0 328.13 310.69 12.40 o 8 0 0 33.05 31.47 11.13 o 10 0 0 6922.31 6841.80 55.86 o 12 0 0 6206.58 6407.46 121.91 o 14 0 0 11187.14 11139.04 89.04 o 16 0 0 1249.81 1254.02 35.89 o 1 1 0 25849.92 27438.15 817.28 o 3 1 0 4231.98 4310.38 37.77 o 5 1 0 30408.33 27650.57 174.28 o 7 1 0 34319.23 32965.13 246.46 o 9 1 0 20203.16 19283.30 177.68 o 11 1 0 4724.72 4564.32 34.44 o 13 1 0 2184.27 2262.65 28.55 o 15 1 0 262.65 241.38 17.99 o 0 2 0 4422.68 4824.52 43.20 o 2 2 0 6671.53 6827.86 35.06 o 4 2 0 7191.70 7134.85 56.40 o 6 2 0 368.15 363.83 6.85 o 8 2 0 672.49 679.75 10.54 o 10 2 0 866.90 873.70 15.74 o 12 2 0 87.19 102.84 14.88 o 14 2 0 937.18 928.28 20.31 o 16 2 0 7.15 24.02 24.31 o 1 3 0 1977.27 2029.88 16.33 o 3 3 0 1024.16 871.72 8.52 o 5 3 0 8388.08 8464.25 55.08 o 7 3 0 41168.50 40841.95 234.18 o 9 3 0 6998.56 6809.17 53.35 o 11 3 0 3991.36 3941.44 30.97 o 13 3 0 26.98 13.20 10.03 o 15 3 0 61.16 57.50 19.94 o 0 4 0 109314.56 115319.12 344.43 o 2 4 0 66093.82 66577.66 426.94 o 4 4 0 16493.59 16912.19 111.73 o 6 4 0 9122.99 9518.26 50.96 o 8 4 0 1874.73 1879.23 19.18 o 10 4 0 1918.35 1903.41 30.84 o 12 4 0 8984.69 9303.55 50.94 o 14 4 0 4651.72 4652.85 62.01 o 16 4 0 3342.94 3450.66 100.53 o 1 5 0 92.36 124.96 9.24 o 3 5 0 9214.35 8787.76 100.44 o 5 5 0 13660.15 13486.48 92.54 o 7 5 0 34602.89 34685.93 202.99 o 9 5 0 6744.52 6691.54 51.77 o 11 5 0 6322.94 6366.37 116.53 o 13 5 0 477.07 451.61 18.15 o 15 5 0 39.63 45.38 25.54 o 0 6 0 1204.91 1171.38 40.76 o 2 6 0 2075.86 2048.67 38.23 o 4 6 0 3852.55 3820.24 36.66 o 6 6 0 449.95 436.33 11.49 o 8 6 0 2471.29 2552.70 27.42 o 10 6 0 720.46 725.71 16.18 o 12 6 0 627.33 634.48 17.91 o 14 6 0 89.55 76.18 23.25 o 1 7 0 242.78 236.87 14.32 o 3 7 0 28.07 33.28 12.35 o 5 7 0 3844.04 3846.08 47.87 o 7 7 0 2052.67 1976.74 22.19 o 9 7 0 2404.00 2359.97 25.49 o 11 7 0 45.29 60.14 18.70 o 13 7 0 466.15 470.02 28.35 o 0 8 0 19990.02 18844.51 183.03 o 2 8 0 15186.24 15023.88 82.58 o 4 8 0 5795.09 5657.15 51.85 o 6 8 0 499.08 503.37 18.29 o 8 8 0 617.12 626.11 28.30 o 10 8 0 2576.27 2476.91 44.74 o 1 9 0 958.00 981.60 34.98 o 3 9 0 3771.08 3861.46 114.24 o 5 9 0 7668.06 7837.33 86.85 o 7 9 0 6141.02 6203.03 168.65 o 9 9 0 5376.50 5381.48 66.77 o 0 10 0 1950.83 1887.52 70.81 o 2 10 0 1911.56 1896.76 36.12 o 4 10 0 947.36 873.34 27.38 o 6 10 0 131.58 118.75 29.76 o -17 1 1 28.80 26.85 21.70 o -15 1 1 329.36 293.69 21.01 o -13 1 1 4393.46 4538.62 46.38 o -11 1 1 4339.21 4448.17 31.51 o -9 1 1 9945.54 9671.43 97.73 o -7 1 1 15208.78 14644.16 98.45 o -5 1 1 7581.75 7138.19 27.07 o -3 1 1 279.24 297.27 4.71 o -1 1 1 2392.41 2272.65 104.26 o 1 1 1 13237.20 13553.92 55.36 o 3 1 1 4345.56 4159.92 37.62 o 5 1 1 21756.10 20910.78 152.32 o 7 1 1 15475.16 15431.81 103.01 o 9 1 1 6277.71 6315.25 52.68 o 11 1 1 314.63 302.65 11.53 o 13 1 1 30.26 41.06 15.74 o 15 1 1 1583.15 1640.54 38.32 o -16 2 1 2901.12 2908.83 36.42 o -14 2 1 6083.12 5969.85 51.68 o -12 2 1 4648.47 4706.16 56.30 o -10 2 1 3385.84 3463.14 24.56 o -8 2 1 2194.31 2085.37 25.31 o -6 2 1 43873.89 43555.68 199.77 o -4 2 1 20844.86 19229.48 107.67 o -2 2 1 45044.17 47013.98 378.57 o 0 2 1 93937.94 95083.48 300.29 o 2 2 1 62786.61 63377.24 318.41 o 4 2 1 400.73 380.05 11.03 o 6 2 1 14174.00 14757.73 87.07 o 8 2 1 19299.41 19400.24 158.11 o 10 2 1 14034.25 13901.71 99.52 o 12 2 1 9241.81 9051.64 63.42 o 14 2 1 7237.52 7338.21 51.09 o -15 3 1 49.44 63.25 19.18 o -13 3 1 5266.33 5412.85 50.03 o -11 3 1 5830.58 6044.76 88.70 o -9 3 1 23325.37 23130.01 126.78 o -7 3 1 17230.80 17157.83 144.20 o -5 3 1 12812.48 12220.80 95.57 o -3 3 1 513.80 552.22 9.67 o -1 3 1 2536.37 2643.49 24.17 o 1 3 1 31367.21 30418.00 328.63 o 3 3 1 15744.45 14930.30 67.10 o 5 3 1 52298.77 52739.70 256.88 o 7 3 1 17218.44 17356.18 157.09 o 9 3 1 10391.83 10096.04 105.77 o 11 3 1 6.07 8.97 12.82 o 13 3 1 22.34 15.46 10.13 o 15 3 1 1240.65 1265.25 106.49 o -16 4 1 100.96 130.34 32.01 o -14 4 1 490.80 487.92 20.36 o -12 4 1 30.33 25.98 15.45 o -10 4 1 21.56 8.87 8.07 o -8 4 1 561.22 553.36 11.19 o -6 4 1 364.89 410.02 11.83 o -4 4 1 4975.35 5036.38 41.04 o -2 4 1 27245.17 27987.12 166.78 o 0 4 1 4558.56 4638.77 42.90 o 2 4 1 906.12 920.79 15.29 o 4 4 1 522.84 518.22 8.50 o 6 4 1 159.78 181.50 6.31 o 8 4 1 4.74 32.50 8.30 o 10 4 1 2031.01 2093.51 22.73 o 12 4 1 201.90 281.45 17.35 o 14 4 1 275.49 284.88 20.27 o -15 5 1 170.07 128.19 27.56 o -13 5 1 152.43 164.08 18.82 o -11 5 1 1731.33 1717.07 23.05 o -9 5 1 48.86 74.79 10.30 o -7 5 1 13225.97 12976.14 53.24 o -5 5 1 3875.46 4148.67 45.85 o -3 5 1 2049.45 2034.91 22.52 o -1 5 1 4545.39 4553.62 68.01 o 1 5 1 8834.01 8838.30 77.58 o 3 5 1 6298.71 6103.87 39.02 o 5 5 1 28.73 34.07 8.20 o 7 5 1 8251.26 8260.71 66.60 o 9 5 1 2.52 3.35 5.16 o 11 5 1 182.96 180.00 15.22 o 13 5 1 633.54 599.56 18.74 o -14 6 1 2285.08 2271.06 34.50 o -12 6 1 3088.86 2915.33 31.56 o -10 6 1 51.39 55.69 13.72 o -8 6 1 58.34 61.84 10.93 o -6 6 1 9915.25 9814.06 58.59 o -4 6 1 14213.09 14430.15 55.13 o -2 6 1 46512.54 45979.46 161.08 o 0 6 1 37643.55 37631.17 157.01 o 2 6 1 6815.01 6824.68 106.98 o 4 6 1 1095.60 1097.46 16.32 o 6 6 1 312.42 312.67 12.15 o 8 6 1 8349.25 8355.84 62.61 o 10 6 1 4728.46 4784.45 35.38 o 12 6 1 7261.15 7306.85 75.54 o 14 6 1 2301.25 2415.30 46.29 o -13 7 1 2559.92 2507.36 31.91 o -11 7 1 10397.86 10404.67 63.70 o -9 7 1 6708.86 6661.39 46.04 o -7 7 1 11804.66 11854.64 123.29 o -5 7 1 972.40 961.94 19.80 o -3 7 1 1500.82 1501.61 39.76 o -1 7 1 3513.99 3314.64 97.86 o 1 7 1 4331.83 4299.96 42.99 o 3 7 1 14202.35 13904.63 101.74 o 5 7 1 9643.23 9565.18 50.34 o 7 7 1 21842.58 22110.77 121.31 o 9 7 1 5018.94 5068.68 42.81 o 11 7 1 1392.17 1382.50 23.26 o 13 7 1 308.33 263.99 49.84 o -10 8 1 327.21 293.83 20.12 o -8 8 1 25.42 33.65 15.84 o -6 8 1 3079.78 3138.02 36.59 o -4 8 1 3099.33 3067.20 42.86 o -2 8 1 18612.33 17844.34 160.49 o 0 8 1 1927.47 1901.83 43.25 o 2 8 1 3358.40 3281.67 39.18 o 4 8 1 79.78 67.91 17.23 o 6 8 1 550.77 531.10 20.98 o 8 8 1 803.90 727.82 18.69 o 10 8 1 540.72 573.52 22.25 o -9 9 1 377.65 366.01 21.25 o -7 9 1 5.53 14.14 18.58 o -5 9 1 349.05 347.53 22.93 o -3 9 1 552.02 508.48 20.05 o -1 9 1 512.10 437.85 29.74 o 1 9 1 488.91 502.83 81.77 o 3 9 1 379.90 420.11 35.70 o 5 9 1 776.71 777.44 23.96 o 7 9 1 563.75 579.92 27.56 o 9 9 1 222.14 207.19 27.38 o -6 10 1 711.30 678.17 26.49 o -4 10 1 7296.78 7560.39 71.92 o -2 10 1 3338.06 3264.10 51.91 o 0 10 1 12770.15 12520.69 297.81 o 2 10 1 451.36 446.14 24.75 o 4 10 1 468.15 461.71 26.73 o 6 10 1 847.73 853.09 41.93 o -16 0 2 1052.39 1104.98 28.80 o -14 0 2 2982.47 2892.26 46.46 o -12 0 2 442.00 519.98 31.11 o -10 0 2 177.08 197.19 14.45 o -8 0 2 18897.05 18846.02 305.32 o -6 0 2 95757.59 86749.30 546.57 o -4 0 2 396243.72 342575.28 5726.65 o -2 0 2 72654.45 76403.99 308.86 o 0 0 2 99020.91 103962.36 1494.93 o 2 0 2 9759.07 9695.05 103.31 o 4 0 2 501.47 580.60 10.86 o 6 0 2 23705.80 22507.24 82.60 o 8 0 2 25518.58 24632.45 126.11 o 10 0 2 23303.30 22576.33 89.83 o 12 0 2 3810.40 3789.11 46.97 o 14 0 2 5528.60 5435.38 112.66 o -17 1 2 537.67 538.65 34.92 o -15 1 2 1277.17 1162.26 25.16 o -13 1 2 11468.99 11629.81 61.53 o -11 1 2 8414.35 8209.90 76.41 o -9 1 2 12492.15 12217.47 98.54 o -7 1 2 4802.56 5174.84 47.69 o -5 1 2 3736.48 3603.76 22.52 o -3 1 2 25998.41 26798.99 151.59 o -1 1 2 19122.70 19170.43 66.07 o 1 1 2 70280.29 72705.03 653.77 o 3 1 2 22458.25 22815.20 91.53 o 5 1 2 36287.28 34136.85 204.81 o 7 1 2 27570.95 27604.92 202.37 o 9 1 2 3574.79 3603.46 83.71 o 11 1 2 1369.69 1332.63 26.89 o 13 1 2 793.39 781.82 17.96 o 15 1 2 2988.73 2772.79 87.19 o -16 2 2 13.88 28.03 21.99 o -14 2 2 309.47 311.03 17.82 o -12 2 2 491.24 471.97 14.26 o -10 2 2 95.35 100.30 9.50 o -8 2 2 2601.26 2640.24 19.58 o -6 2 2 1662.87 1640.01 18.30 o -4 2 2 5762.37 5711.13 63.38 o -2 2 2 9676.54 9756.50 99.27 o 0 2 2 7198.56 7239.73 70.98 o 2 2 2 1355.89 1378.18 9.35 o 4 2 2 1855.87 1859.26 17.68 o 6 2 2 731.00 734.38 20.72 o 8 2 2 2.17 23.68 7.91 o 10 2 2 2543.28 2621.46 60.27 o 12 2 2 2.23 12.68 7.64 o 14 2 2 536.76 580.42 45.41 o -15 3 2 1638.90 1621.13 27.23 o -13 3 2 4218.47 4162.05 42.95 o -11 3 2 10210.81 10277.74 45.90 o -9 3 2 1480.18 1458.18 20.80 o -7 3 2 3478.68 3697.72 43.05 o -5 3 2 1384.80 1424.85 13.32 o -3 3 2 1687.05 1803.10 20.65 o -1 3 2 13769.21 13144.78 141.35 o 1 3 2 26766.13 27759.44 108.92 o 3 3 2 38197.77 37745.34 188.28 o 5 3 2 15127.03 15389.17 104.55 o 7 3 2 15723.49 15815.98 75.52 o 9 3 2 29.72 20.91 9.43 o 11 3 2 10.75 19.98 12.85 o 13 3 2 1393.80 1341.18 36.93 o -16 4 2 2521.66 2604.20 44.09 o -14 4 2 513.42 469.70 19.00 o -12 4 2 156.00 140.03 15.10 o -10 4 2 3385.19 3295.32 42.43 o -8 4 2 10820.02 10778.95 70.42 o -6 4 2 62011.45 61865.43 435.37 o -4 4 2 40237.40 40142.55 330.05 o -2 4 2 55919.70 55498.21 222.57 o 0 4 2 46741.70 50134.28 433.16 o 2 4 2 7375.50 7644.25 82.27 o 4 4 2 7642.39 7820.75 63.58 o 6 4 2 10069.33 10378.49 45.72 o 8 4 2 24965.87 25518.11 115.70 o 10 4 2 6955.81 6976.36 38.03 o 12 4 2 9189.07 9127.12 92.74 o 14 4 2 2266.03 2289.95 80.91 o -15 5 2 2688.07 2822.70 33.74 o -13 5 2 3951.75 4049.49 36.84 o -11 5 2 12900.09 12944.97 55.72 o -9 5 2 6802.00 6710.99 74.70 o -7 5 2 6844.89 6813.78 33.39 o -5 5 2 841.48 932.28 14.72 o -3 5 2 914.55 913.78 11.62 o -1 5 2 13394.57 12412.86 64.13 o 1 5 2 26604.31 26879.63 377.61 o 3 5 2 42869.92 43264.73 188.11 o 5 5 2 8812.42 8841.84 103.36 o 7 5 2 15088.06 15221.77 53.48 o 9 5 2 377.15 362.36 11.79 o 11 5 2 64.00 51.90 14.46 o 13 5 2 2669.47 2907.68 60.40 o -14 6 2 68.04 43.86 21.42 o -12 6 2 363.46 343.00 17.33 o -10 6 2 271.44 281.16 12.69 o -8 6 2 932.56 937.65 14.73 o -6 6 2 1467.27 1538.42 26.64 o -4 6 2 2125.03 1967.42 22.75 o -2 6 2 2539.73 2592.35 65.60 o 0 6 2 3929.85 3897.38 71.64 o 2 6 2 277.46 255.54 10.36 o 4 6 2 5399.43 5382.21 52.37 o 6 6 2 1368.24 1395.60 17.95 o 8 6 2 2336.92 2268.54 27.35 o 10 6 2 420.76 446.35 15.47 o 12 6 2 724.32 743.13 21.52 o -13 7 2 1739.23 1791.71 30.92 o -11 7 2 417.59 424.09 18.02 o -9 7 2 1179.63 1161.28 20.34 o -7 7 2 228.72 213.78 13.68 o -5 7 2 185.62 185.02 14.29 o -3 7 2 236.46 240.48 16.97 o -1 7 2 1000.95 961.01 29.41 o 1 7 2 7691.58 7381.51 61.01 o 3 7 2 451.24 448.47 13.87 o 5 7 2 4524.17 4465.99 38.33 o 7 7 2 733.77 725.70 14.51 o 9 7 2 1089.23 1062.70 26.27 o 11 7 2 113.27 108.51 18.92 o -10 8 2 54.81 40.64 18.42 o -8 8 2 4082.07 4082.27 76.82 o -6 8 2 14040.25 13959.96 143.28 o -4 8 2 11126.96 11024.74 73.38 o -2 8 2 13353.36 13417.75 201.76 o 0 8 2 10269.13 9820.91 121.44 o 2 8 2 524.10 580.88 24.71 o 4 8 2 1490.22 1446.08 24.31 o 6 8 2 7961.56 7911.96 77.43 o 8 8 2 5274.23 5310.18 87.03 o 10 8 2 3026.58 3050.13 58.71 o -9 9 2 5148.63 5089.40 47.80 o -7 9 2 2034.48 2075.07 34.77 o -5 9 2 73.07 67.99 22.62 o -3 9 2 1345.41 1393.05 52.55 o -1 9 2 5008.71 4931.63 114.23 o 1 9 2 10774.46 10209.01 102.97 o 3 9 2 7429.91 7351.93 112.42 o 5 9 2 7596.79 7680.99 65.56 o 7 9 2 2507.31 2557.32 36.35 o 9 9 2 456.57 493.75 43.77 o -6 10 2 823.20 783.12 38.75 o -4 10 2 2407.19 2550.06 46.19 o -2 10 2 2749.49 2631.07 41.99 o 0 10 2 446.75 430.73 35.06 o 2 10 2 0.33 14.08 22.71 o 4 10 2 139.53 114.49 27.52 o 6 10 2 603.60 597.36 33.10 o -17 1 3 943.95 942.94 29.13 o -15 1 3 1660.77 1690.89 30.31 o -13 1 3 7209.55 7087.81 44.83 o -11 1 3 4962.43 4815.12 44.79 o -9 1 3 1824.61 1760.06 27.21 o -7 1 3 180.81 175.25 7.62 o -5 1 3 6175.16 6154.09 31.45 o -3 1 3 1665.95 1564.47 19.76 o -1 1 3 13388.50 13173.09 74.94 o 1 1 3 60158.69 61176.79 264.73 o 3 1 3 1464.07 1331.35 14.11 o 5 1 3 6286.58 6126.69 46.32 o 7 1 3 1777.26 1659.36 16.42 o 9 1 3 1.05 7.13 4.12 o 11 1 3 4322.40 4353.77 44.49 o 13 1 3 5801.12 5729.56 79.38 o 15 1 3 3257.73 3058.45 65.51 o -16 2 3 817.97 810.62 24.39 o -14 2 3 255.74 218.62 17.82 o -12 2 3 2393.70 2386.13 50.89 o -10 2 3 6367.39 6440.64 36.33 o -8 2 3 17007.72 16684.16 104.58 o -6 2 3 67542.39 67544.80 662.34 o -4 2 3 31011.10 30136.68 305.37 o -2 2 3 37558.38 38278.46 206.85 o 0 2 3 5976.26 6238.90 49.57 o 2 2 3 29731.23 32688.00 73.75 o 4 2 3 37261.84 37779.07 279.11 o 6 2 3 50777.50 50653.18 228.82 o 8 2 3 25582.22 25233.32 117.52 o 10 2 3 9241.71 9015.17 52.55 o 12 2 3 2514.99 2686.52 74.82 o 14 2 3 388.89 401.93 35.01 o -15 3 3 2125.81 2244.85 31.74 o -13 3 3 10239.41 10164.14 100.71 o -11 3 3 5090.81 5070.95 60.75 o -9 3 3 6225.50 6159.45 63.50 o -7 3 3 14.90 31.62 7.72 o -5 3 3 5773.99 6192.90 57.69 o -3 3 3 18081.44 17328.00 72.91 o -1 3 3 28262.05 27684.62 172.69 o 1 3 3 91088.88 93410.02 811.78 o 3 3 3 10459.07 10199.13 79.14 o 5 3 3 16337.54 16189.24 76.75 o 7 3 3 25.68 55.03 7.20 o 9 3 3 205.45 173.04 10.24 o 11 3 3 3984.29 4002.10 39.80 o 13 3 3 2952.50 3124.41 86.63 o -16 4 3 0.07 -24.77 24.77 o -14 4 3 1.04 -10.97 17.59 o -12 4 3 662.90 619.10 14.49 o 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