#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181084 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216491.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_2216491_Fobs loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Kazak, Canan' _publ_section_title ; Bis[2-(ethylamino)ethanol-\k^2^N,O]bis(saccharinato-\kN)cadmium(II) ; _journal_coeditor_code HB2635 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2947 _journal_volume 63 _journal_year 2007 _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 93.061 _cell_angle_gamma 90.000 _cell_length_a 7.7960 _cell_length_b 19.2680 _cell_length_c 8.8160 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.7735 _cod_data_source_file hb2635Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test structure D:\data\fizik\v11mon\vecdi11' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.52 _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 1 0 0 19734.77 21837.24 202.61 o 2 0 0 10111.60 12166.06 97.53 o 3 0 0 14445.33 16741.52 140.93 o 4 0 0 6894.28 7574.44 69.79 o 5 0 0 4731.61 4078.36 69.04 o 6 0 0 323.20 260.02 38.28 o 7 0 0 1309.52 1285.45 66.33 o 8 0 0 152.82 179.24 46.39 o 9 0 0 58.63 74.25 51.99 o 10 0 0 125.11 116.63 88.58 o 1 1 0 2513.75 2872.57 53.41 o 2 1 0 121.68 99.64 31.34 o 3 1 0 466.84 414.04 29.44 o 4 1 0 884.28 825.14 26.92 o 5 1 0 1.57 37.01 26.67 o 6 1 0 233.88 213.50 29.26 o 7 1 0 0.11 20.13 28.81 o 8 1 0 26.84 17.26 38.55 o 9 1 0 110.50 105.37 35.08 o 10 1 0 180.65 170.06 49.24 o 0 2 0 10412.32 9690.18 529.76 o 1 2 0 13816.37 13662.05 100.16 o 2 2 0 1336.96 1359.93 170.50 o 3 2 0 3842.58 4258.12 36.62 o 4 2 0 2560.61 2725.14 34.75 o 5 2 0 3595.18 3681.81 43.54 o 6 2 0 1664.39 1660.58 29.08 o 7 2 0 1100.41 1170.54 30.21 o 8 2 0 550.03 520.91 33.19 o 9 2 0 432.00 488.33 42.88 o 10 2 0 104.30 97.15 127.06 o 1 3 0 130.27 280.29 33.27 o 2 3 0 109.01 71.78 30.46 o 3 3 0 4437.32 5047.70 35.95 o 4 3 0 52.25 66.36 24.90 o 5 3 0 552.35 605.49 26.42 o 6 3 0 6.25 68.92 27.60 o 7 3 0 9.28 23.29 30.48 o 8 3 0 72.07 87.79 33.39 o 9 3 0 89.25 81.40 35.63 o 0 4 0 2678.89 3070.84 158.58 o 1 4 0 172.96 65.57 30.39 o 2 4 0 5275.35 5432.86 63.91 o 3 4 0 4576.72 4356.30 54.10 o 4 4 0 5949.03 6302.32 57.14 o 5 4 0 1599.86 1911.38 29.16 o 6 4 0 2983.09 3309.55 50.15 o 7 4 0 1457.64 1552.70 31.58 o 8 4 0 946.95 987.94 33.74 o 9 4 0 486.58 520.13 36.24 o 1 5 0 0.25 30.60 29.60 o 2 5 0 4428.43 3649.94 35.80 o 3 5 0 16.03 23.25 27.15 o 4 5 0 1298.86 1220.62 29.60 o 5 5 0 286.84 217.73 27.22 o 6 5 0 521.57 450.90 27.96 o 7 5 0 108.17 142.85 30.30 o 8 5 0 74.72 106.20 33.65 o 9 5 0 14.68 37.26 38.01 o 0 6 0 26.10 83.58 42.90 o 1 6 0 5525.24 5501.75 120.28 o 2 6 0 10683.12 10974.58 114.47 o 3 6 0 6327.57 6407.45 49.11 o 4 6 0 1487.21 1217.41 30.15 o 5 6 0 727.88 807.16 26.72 o 6 6 0 5.10 21.99 28.91 o 7 6 0 153.21 161.05 31.26 o 8 6 0 95.20 103.10 33.52 o 9 6 0 26.91 35.11 40.32 o 1 7 0 0.00 6.79 26.90 o 2 7 0 18.30 6.11 26.22 o 3 7 0 503.62 520.25 26.74 o 4 7 0 173.15 186.65 27.14 o 5 7 0 431.44 569.79 27.25 o 6 7 0 4.94 47.42 28.51 o 7 7 0 39.86 51.12 31.08 o 8 7 0 7.69 -3.94 32.94 o 9 7 0 0.31 -9.82 36.50 o 0 8 0 1921.22 2155.96 108.60 o 1 8 0 5632.77 5691.84 138.09 o 2 8 0 6626.71 6292.08 116.19 o 3 8 0 1368.39 1330.47 28.54 o 4 8 0 830.75 785.18 28.00 o 5 8 0 274.07 267.04 38.34 o 6 8 0 622.29 607.85 31.03 o 7 8 0 53.27 46.95 33.10 o 8 8 0 75.32 97.48 34.28 o 9 8 0 106.19 110.06 41.50 o 1 9 0 348.99 296.45 25.92 o 2 9 0 244.65 126.70 26.37 o 3 9 0 665.27 677.50 27.40 o 4 9 0 446.98 428.34 29.23 o 5 9 0 854.25 873.47 30.99 o 6 9 0 496.34 582.04 33.30 o 7 9 0 53.10 90.19 33.78 o 8 9 0 5.26 14.47 34.21 o 9 9 0 36.82 16.37 43.96 o 0 10 0 2354.64 1982.70 84.69 o 1 10 0 5624.82 5252.88 142.69 o 2 10 0 903.85 615.44 30.51 o 3 10 0 2361.67 2451.91 40.49 o 4 10 0 1883.87 2129.07 31.15 o 5 10 0 1874.33 1865.04 30.71 o 6 10 0 3630.65 3457.67 38.44 o 7 10 0 1212.59 1131.27 37.01 o 8 10 0 996.61 950.45 37.95 o 9 10 0 318.81 302.79 43.09 o 1 11 0 68.34 90.19 26.86 o 2 11 0 0.10 11.21 26.74 o 3 11 0 804.90 758.42 28.85 o 4 11 0 343.90 319.69 29.22 o 5 11 0 267.77 358.31 29.53 o 6 11 0 92.04 131.02 31.84 o 7 11 0 0.05 22.78 35.64 o 8 11 0 43.63 52.31 36.88 o 9 11 0 1.62 -43.79 102.34 o 0 12 0 2231.45 1818.19 78.76 o 1 12 0 1852.96 1719.64 49.42 o 2 12 0 325.76 273.59 25.86 o 3 12 0 298.99 309.84 28.26 o 4 12 0 1035.05 1128.24 29.64 o 5 12 0 487.58 480.46 30.16 o 6 12 0 721.72 723.71 35.45 o 7 12 0 334.83 334.99 36.16 o 8 12 0 194.63 164.65 38.03 o 1 13 0 26.06 42.29 26.83 o 2 13 0 5.47 30.01 25.94 o 3 13 0 516.24 506.70 27.28 o 4 13 0 135.40 119.90 29.23 o 5 13 0 155.55 189.61 30.26 o 6 13 0 45.89 97.52 34.62 o 7 13 0 25.35 37.85 35.63 o 8 13 0 0.02 13.77 41.97 o 0 14 0 5167.84 4888.05 179.19 o 1 14 0 1705.82 1779.26 47.61 o 2 14 0 2491.23 2610.59 70.68 o 3 14 0 1344.90 1297.42 31.63 o 4 14 0 519.29 487.85 29.40 o 5 14 0 610.75 552.81 32.18 o 6 14 0 11.96 33.38 32.57 o 7 14 0 30.99 7.36 38.49 o 8 14 0 6.76 -7.71 42.44 o 1 15 0 91.66 98.12 28.18 o 2 15 0 233.79 274.43 29.46 o 3 15 0 288.93 253.45 27.59 o 4 15 0 572.58 582.78 31.01 o 5 15 0 2.58 29.48 34.44 o 6 15 0 67.63 76.62 33.53 o 7 15 0 34.38 31.61 37.22 o 8 15 0 2.30 31.90 60.39 o 0 16 0 341.65 368.62 40.37 o 1 16 0 554.87 597.56 28.42 o 2 16 0 928.41 897.13 29.46 o 3 16 0 837.09 714.74 30.72 o 4 16 0 874.44 793.90 31.85 o 5 16 0 1001.62 921.38 34.32 o 6 16 0 112.08 125.96 36.87 o 7 16 0 172.48 139.30 40.14 o 1 17 0 114.68 124.68 31.07 o 2 17 0 1.28 21.21 30.30 o 3 17 0 136.98 142.39 31.91 o 4 17 0 4.21 32.95 32.46 o 5 17 0 14.41 2.33 34.98 o 6 17 0 12.64 31.84 38.60 o 7 17 0 2.18 37.96 47.30 o 0 18 0 177.53 206.39 42.00 o 1 18 0 328.64 306.79 30.41 o 2 18 0 315.81 262.02 32.50 o 3 18 0 576.88 590.53 35.02 o 4 18 0 994.04 991.60 33.81 o 5 18 0 233.70 257.30 34.42 o 6 18 0 394.51 455.33 39.37 o 1 19 0 40.05 100.30 29.64 o 2 19 0 253.26 279.40 32.37 o 3 19 0 76.75 72.26 33.58 o 4 19 0 71.03 78.18 33.24 o 5 19 0 3.18 -11.40 39.39 o 6 19 0 35.42 45.35 39.58 o 0 20 0 1322.79 1341.56 44.86 o 1 20 0 1045.56 988.15 32.61 o 2 20 0 1389.39 1396.76 42.78 o 3 20 0 544.24 647.68 36.10 o 4 20 0 79.63 92.41 36.45 o 5 20 0 290.97 284.16 40.55 o 6 20 0 98.60 57.73 104.21 o 1 21 0 36.92 45.83 34.58 o 2 21 0 41.98 57.47 35.88 o 3 21 0 0.07 -4.93 35.89 o 4 21 0 0.04 34.71 36.89 o 5 21 0 0.67 -16.76 43.82 o 0 22 0 674.71 622.74 47.77 o 1 22 0 243.43 303.74 36.13 o 2 22 0 193.77 225.39 35.06 o 3 22 0 185.02 195.84 36.30 o 4 22 0 52.33 75.70 39.17 o 1 23 0 108.67 151.21 36.90 o 2 23 0 11.64 -0.49 37.21 o 3 23 0 61.91 64.64 38.39 o 0 24 0 14.87 -0.22 54.62 o 1 24 0 102.24 143.38 42.04 o 2 24 0 15.56 54.29 39.43 o -10 1 1 4.11 35.86 40.72 o -9 1 1 176.26 151.81 39.11 o -8 1 1 334.64 306.46 37.59 o -7 1 1 439.14 458.51 29.79 o -6 1 1 1413.56 1130.94 31.42 o -5 1 1 3598.04 3197.03 34.98 o -4 1 1 3083.65 3185.11 108.99 o -3 1 1 4889.66 4818.79 48.57 o -2 1 1 5632.17 5209.39 51.13 o -1 1 1 15238.47 14461.78 86.42 o 0 1 1 17193.85 18603.56 177.65 o 1 1 1 867.02 1148.47 40.75 o 2 1 1 1043.16 1231.04 32.31 o 3 1 1 1190.88 1285.22 30.72 o 4 1 1 2134.52 2202.40 31.78 o 5 1 1 2873.17 2684.18 32.62 o 6 1 1 523.59 596.43 29.83 o 7 1 1 912.03 1035.46 30.26 o 8 1 1 672.06 715.98 35.27 o 9 1 1 628.30 678.58 36.21 o -10 2 1 38.05 78.39 67.33 o -9 2 1 41.10 53.55 40.52 o -8 2 1 482.58 472.37 31.73 o -7 2 1 265.03 327.73 31.53 o -6 2 1 592.35 554.39 29.19 o -5 2 1 116.12 173.87 27.13 o -4 2 1 21.81 25.06 25.16 o -3 2 1 66.42 193.29 25.02 o -2 2 1 8438.04 7406.52 51.55 o -1 2 1 634.67 655.25 38.18 o 0 2 1 9731.12 10468.20 120.91 o 1 2 1 134.01 235.21 35.47 o 2 2 1 3627.65 3222.86 161.63 o 3 2 1 9265.01 8965.64 52.59 o 4 2 1 589.94 707.14 28.41 o 5 2 1 321.92 264.42 27.55 o 6 2 1 489.79 434.96 28.10 o 7 2 1 6.22 10.63 32.31 o 8 2 1 38.00 55.69 34.33 o 9 2 1 112.92 144.89 36.32 o -9 3 1 523.44 442.22 38.57 o -8 3 1 707.24 713.54 33.20 o -7 3 1 1591.95 1622.05 33.41 o -6 3 1 506.54 492.67 28.06 o -5 3 1 1396.86 1353.96 29.77 o -4 3 1 218.00 156.32 26.62 o -3 3 1 4914.85 4812.33 57.51 o -2 3 1 3851.52 3429.44 35.37 o -1 3 1 12.21 86.61 34.55 o 0 3 1 17526.02 17294.99 342.74 o 1 3 1 8407.81 8430.57 164.25 o 2 3 1 10838.19 11395.27 103.15 o 3 3 1 5002.35 5349.37 49.22 o 4 3 1 7128.52 8057.88 52.23 o 5 3 1 3398.48 3676.43 34.65 o 6 3 1 686.60 710.38 27.59 o 7 3 1 518.25 578.22 32.15 o 8 3 1 206.45 200.56 34.78 o 9 3 1 19.78 26.14 42.68 o -9 4 1 42.94 81.54 36.70 o -8 4 1 19.13 22.96 32.17 o -7 4 1 130.40 183.99 29.62 o -6 4 1 340.70 375.19 27.77 o -5 4 1 8.97 24.33 26.96 o -4 4 1 827.74 883.95 27.62 o -3 4 1 2706.01 3412.41 34.38 o -2 4 1 94.11 176.61 28.84 o -1 4 1 2388.27 2098.23 34.95 o 0 4 1 15321.67 13769.88 323.98 o 1 4 1 1892.79 1543.37 40.71 o 2 4 1 275.01 325.37 29.14 o 3 4 1 4.39 38.20 29.58 o 4 4 1 398.80 462.28 28.03 o 5 4 1 68.24 140.63 27.03 o 6 4 1 17.51 17.28 27.45 o 7 4 1 83.10 112.75 30.38 o 8 4 1 72.85 75.74 33.99 o 9 4 1 29.50 24.03 39.25 o -9 5 1 328.50 380.72 38.18 o -8 5 1 397.96 388.21 32.75 o -7 5 1 604.48 580.97 30.70 o -6 5 1 1299.55 1431.69 31.17 o -5 5 1 3004.95 3080.13 30.94 o -4 5 1 3828.90 3502.45 63.64 o -3 5 1 3372.05 3561.47 33.18 o -2 5 1 15662.49 16817.32 91.31 o -1 5 1 9495.26 9820.78 90.49 o 0 5 1 37.66 38.95 28.43 o 1 5 1 23330.84 21892.61 588.88 o 2 5 1 13449.22 14215.19 222.89 o 3 5 1 7181.02 7655.99 57.91 o 4 5 1 2776.92 2818.72 46.89 o 5 5 1 1580.38 1941.00 31.91 o 6 5 1 1988.88 2177.98 40.13 o 7 5 1 691.06 655.18 31.89 o 8 5 1 385.92 331.77 32.91 o 9 5 1 217.49 201.79 41.06 o -9 6 1 109.84 92.22 38.02 o -8 6 1 110.54 132.99 33.03 o -7 6 1 516.87 479.75 30.55 o -6 6 1 29.21 75.09 28.64 o -5 6 1 173.02 118.08 26.22 o -4 6 1 529.43 600.47 30.96 o -3 6 1 1386.42 1665.04 28.80 o -2 6 1 231.36 288.10 28.57 o -1 6 1 123.74 63.96 30.19 o 0 6 1 2101.16 1804.31 54.04 o 1 6 1 1275.46 967.14 28.99 o 2 6 1 1809.03 1782.21 31.13 o 3 6 1 2.84 7.12 26.54 o 4 6 1 174.32 197.02 30.79 o 5 6 1 26.15 28.08 26.20 o 6 6 1 291.59 244.99 28.15 o 7 6 1 1.99 28.64 32.41 o 8 6 1 155.36 144.74 33.60 o 9 6 1 0.47 22.66 38.99 o -9 7 1 10.00 2.82 40.42 o -8 7 1 231.50 203.37 36.00 o -7 7 1 232.87 210.72 30.45 o -6 7 1 2942.38 3224.26 49.49 o -5 7 1 2138.97 2324.97 32.49 o -4 7 1 6378.76 6461.26 64.28 o -3 7 1 7456.88 8426.14 85.08 o -2 7 1 7456.83 8335.75 95.33 o -1 7 1 4555.11 5446.65 91.67 o 0 7 1 1867.83 1990.59 60.56 o 1 7 1 2198.34 1734.13 60.50 o 2 7 1 1476.67 1312.61 29.09 o 3 7 1 670.43 546.77 27.64 o 4 7 1 114.71 74.94 26.42 o 5 7 1 4.69 2.68 26.61 o 6 7 1 414.76 420.48 29.59 o 7 7 1 825.78 758.76 32.05 o 8 7 1 353.68 365.87 35.24 o 9 7 1 264.08 239.41 38.49 o -9 8 1 57.03 42.83 38.89 o -8 8 1 52.74 67.61 35.74 o -7 8 1 144.75 143.53 33.19 o -6 8 1 966.00 1038.50 32.02 o -5 8 1 560.26 571.68 29.15 o -4 8 1 131.77 109.43 26.11 o -3 8 1 264.46 323.92 28.84 o -2 8 1 104.44 100.01 26.16 o -1 8 1 17.77 87.60 26.06 o 0 8 1 418.66 264.06 26.35 o 1 8 1 14.29 63.28 26.77 o 2 8 1 41.35 84.61 25.31 o 3 8 1 876.63 898.19 27.18 o 4 8 1 406.34 413.39 28.37 o 5 8 1 5.98 33.68 28.08 o 6 8 1 1151.62 1191.60 31.72 o 7 8 1 207.76 273.44 32.78 o 8 8 1 243.24 232.79 34.95 o 9 8 1 91.83 123.62 40.96 o -9 9 1 134.14 126.81 39.97 o -8 9 1 259.46 296.80 36.05 o -7 9 1 444.91 431.15 32.06 o -6 9 1 394.12 488.48 30.91 o -5 9 1 222.11 386.90 30.92 o -4 9 1 776.55 837.83 29.62 o -3 9 1 865.69 898.99 29.33 o -2 9 1 507.77 472.01 26.22 o -1 9 1 4356.62 4627.41 101.79 o 0 9 1 1037.00 1025.42 27.84 o 1 9 1 5431.07 5134.29 140.76 o 2 9 1 2951.17 2691.32 65.78 o 3 9 1 3366.49 3305.86 81.48 o 4 9 1 2149.13 2117.06 42.14 o 5 9 1 1719.62 1534.80 34.20 o 6 9 1 1630.76 1459.89 30.97 o 7 9 1 495.87 463.86 36.04 o 8 9 1 407.47 409.21 36.97 o 9 9 1 152.60 171.19 41.88 o -9 10 1 34.58 56.81 41.39 o -8 10 1 7.37 17.66 35.47 o -7 10 1 0.01 36.72 33.10 o -6 10 1 83.64 64.65 30.22 o -5 10 1 18.31 11.54 29.33 o -4 10 1 27.01 68.92 27.53 o -3 10 1 374.36 401.03 28.95 o -2 10 1 25.23 59.26 27.25 o -1 10 1 234.42 163.84 25.49 o 0 10 1 137.49 57.79 26.69 o 1 10 1 100.89 36.51 24.44 o 2 10 1 1020.80 956.45 28.40 o 3 10 1 129.27 128.48 28.11 o 4 10 1 1.29 16.92 28.67 o 5 10 1 117.30 136.63 30.16 o 6 10 1 16.03 75.16 31.06 o 7 10 1 91.88 118.94 32.48 o 8 10 1 19.15 35.48 36.78 o 9 10 1 2.52 -1.72 41.89 o -9 11 1 399.44 248.78 92.19 o -8 11 1 202.98 276.54 40.25 o -7 11 1 521.36 602.00 38.32 o -6 11 1 190.11 167.16 29.26 o -5 11 1 7.57 33.02 29.17 o -4 11 1 531.20 643.22 29.33 o -3 11 1 16.56 13.80 26.66 o -2 11 1 502.86 443.04 26.58 o -1 11 1 2003.55 1887.10 45.86 o 0 11 1 4812.71 4427.15 133.91 o 1 11 1 2166.48 2184.21 61.02 o 2 11 1 2528.74 2618.42 78.63 o 3 11 1 4905.33 5119.76 114.23 o 4 11 1 2706.05 2859.28 70.96 o 5 11 1 1279.20 1155.06 31.90 o 6 11 1 2344.63 2137.37 34.95 o 7 11 1 223.04 223.87 33.91 o 8 11 1 116.64 112.30 36.40 o -8 12 1 192.31 178.64 42.21 o -7 12 1 62.76 85.18 36.71 o -6 12 1 556.16 623.04 35.55 o -5 12 1 180.70 157.99 30.12 o -4 12 1 160.34 95.23 30.35 o -3 12 1 199.43 218.77 28.47 o -2 12 1 193.10 141.42 27.94 o -1 12 1 106.77 83.24 27.72 o 0 12 1 387.05 284.15 27.50 o 1 12 1 259.39 336.41 28.11 o 2 12 1 64.07 75.48 27.71 o 3 12 1 15.36 49.03 27.63 o 4 12 1 503.20 427.74 29.35 o 5 12 1 73.38 61.20 29.25 o 6 12 1 564.12 571.41 34.41 o 7 12 1 232.69 279.33 34.66 o 8 12 1 108.79 104.27 40.44 o -8 13 1 264.23 260.20 43.77 o -7 13 1 381.21 392.91 38.24 o -6 13 1 749.24 743.32 38.54 o -5 13 1 1491.63 1406.50 33.34 o -4 13 1 2391.58 2444.67 50.18 o -3 13 1 2993.12 3078.54 78.58 o -2 13 1 2259.86 2240.34 66.49 o -1 13 1 3784.29 3572.91 88.55 o 0 13 1 2396.78 2090.85 53.43 o 1 13 1 1055.08 1126.78 29.79 o 2 13 1 265.83 304.46 29.64 o 3 13 1 495.92 478.69 30.90 o 4 13 1 84.77 103.92 27.83 o 5 13 1 729.57 712.75 29.56 o 6 13 1 82.90 94.65 32.95 o 7 13 1 121.97 111.55 34.89 o 8 13 1 224.08 234.63 40.77 o -8 14 1 6.31 -3.90 41.86 o -7 14 1 23.28 -4.43 40.59 o -6 14 1 0.10 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