#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211564.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_2211564_Fobs loop_ _publ_author_name '\,Seny\"uz, Nuray' 'Y\"uksektepe, \,Ci\^gdem' 'Bat\?i, H\"umeyra' '\,Cal\?i\,skan, Nezihe' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; {6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(ethanol)dioxouranium(VI) ; _journal_coeditor_code OB3026 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3163 _journal_page_last m3164 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2132 _cell_length_b 23.6595 _cell_length_c 19.7075 _exptl_crystal_F_000 2440.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ob3026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hbati19 in P b c a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 841.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, 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 44962.15 43468.07 557.11 o 4 0 0 36992.15 34285.09 588.33 o 6 0 0 171787.33 173424.39 4309.74 o 8 0 0 14257.60 14236.84 749.53 o 10 0 0 836.79 857.31 464.63 o 2 1 0 41028.13 38292.27 433.15 o 4 1 0 44172.36 42219.07 519.15 o 6 1 0 2685.06 3067.84 237.73 o 8 1 0 3099.37 3389.04 262.92 o 10 1 0 3288.79 3303.35 304.46 o 0 2 0 187507.52 201113.19 3112.53 o 2 2 0 5080.65 4232.37 321.54 o 4 2 0 12977.61 11320.91 254.15 o 6 2 0 28737.56 27577.59 608.86 o 8 2 0 4312.54 4499.79 274.14 o 10 2 0 419.33 855.86 309.69 o 2 3 0 691632.94 676477.00 11428.15 o 4 3 0 231543.80 223931.20 3371.19 o 6 3 0 2801.94 3125.41 257.65 o 8 3 0 21578.64 20692.26 498.06 o 10 3 0 14239.06 15003.06 590.13 o 0 4 0 31833.09 30871.53 1313.06 o 2 4 0 60403.95 65338.13 1575.64 o 4 4 0 275.69 387.43 252.37 o 6 4 0 14084.46 14122.99 290.55 o 8 4 0 3417.27 3478.91 247.77 o 10 4 0 138.73 501.28 298.22 o 2 5 0 7596.71 9687.28 390.38 o 4 5 0 52274.27 49694.49 566.44 o 6 5 0 1085.37 1074.68 249.23 o 8 5 0 6647.49 6752.35 261.11 o 10 5 0 5862.47 5631.62 289.54 o 0 6 0 708160.69 683304.69 18733.70 o 2 6 0 7314.57 6375.76 330.47 o 4 6 0 27158.20 23544.91 634.95 o 6 6 0 113078.23 113252.85 1775.75 o 8 6 0 10790.07 10831.86 340.57 o 10 6 0 1128.80 1520.40 309.63 o 2 7 0 25359.44 24878.81 379.19 o 4 7 0 9740.95 9164.24 276.51 o 6 7 0 4.25 -145.06 239.36 o 8 7 0 2652.27 3044.86 248.73 o 10 7 0 1598.40 1403.69 296.17 o 0 8 0 144012.34 132434.66 3669.99 o 2 8 0 53516.90 49348.14 569.72 o 4 8 0 1508.30 7102.83 688.40 o 6 8 0 45888.11 46146.91 701.43 o 8 8 0 7437.49 7201.73 294.00 o 10 8 0 84.51 464.27 314.80 o 2 9 0 131778.89 118572.98 1456.83 o 4 9 0 41032.86 40452.44 640.32 o 6 9 0 787.45 695.84 265.15 o 8 9 0 16259.29 16457.25 382.81 o 10 9 0 8780.66 9049.12 394.27 o 0 10 0 2333.59 1837.83 730.31 o 2 10 0 829.74 713.76 379.21 o 4 10 0 2502.95 3048.55 280.24 o 6 10 0 2864.16 3432.60 283.45 o 8 10 0 185.57 571.74 286.53 o 10 10 0 281.52 710.46 311.23 o 2 11 0 66307.96 61623.17 1515.08 o 4 11 0 71475.77 70275.09 951.51 o 6 11 0 5341.87 5423.02 300.71 o 8 11 0 5343.79 5847.62 284.18 o 10 11 0 5235.20 5107.44 330.88 o 0 12 0 113639.17 99755.43 2586.66 o 2 12 0 18405.11 16944.46 558.73 o 4 12 0 9070.29 9700.91 389.44 o 6 12 0 24173.60 25301.20 584.78 o 8 12 0 6546.65 6678.82 301.69 o 10 12 0 670.99 740.67 325.89 o 2 13 0 225.88 152.93 403.31 o 4 13 0 1370.35 1656.13 339.68 o 6 13 0 1703.96 2029.53 302.96 o 8 13 0 603.29 348.71 315.66 o 10 13 0 34.06 188.02 343.18 o 0 14 0 111135.41 101625.45 3332.67 o 2 14 0 29778.02 28531.85 601.29 o 4 14 0 8328.42 8382.73 338.30 o 6 14 0 30809.48 30696.50 667.03 o 8 14 0 6705.80 6585.15 323.58 o 2 15 0 35939.73 34325.30 874.22 o 4 15 0 26260.69 25706.02 591.74 o 6 15 0 820.84 1400.60 331.52 o 8 15 0 6179.91 6575.35 334.78 o 0 16 0 0.20 965.70 592.75 o 2 16 0 2209.97 2856.45 447.09 o 4 16 0 21.93 98.74 380.82 o 6 16 0 96.24 -89.63 327.48 o 8 16 0 872.85 523.93 364.09 o 2 17 0 32276.57 31862.03 1139.02 o 4 17 0 34282.91 33386.17 905.72 o 6 17 0 348.23 472.48 358.95 o 8 17 0 6435.25 6773.58 361.77 o 0 18 0 30709.14 29448.54 1879.87 o 2 18 0 7558.83 7021.14 418.36 o 4 18 0 7118.76 7340.99 427.89 o 6 18 0 10644.09 11548.17 415.05 o 8 18 0 2110.65 2257.78 371.66 o 2 19 0 9.69 418.01 413.55 o 4 19 0 1151.32 1323.86 431.15 o 6 19 0 1382.13 1720.35 455.80 o 8 19 0 35.86 557.80 393.12 o 0 20 0 35723.17 35899.62 2019.77 o 2 20 0 12235.15 12103.90 438.40 o 4 20 0 7341.04 7397.93 443.21 o 6 20 0 12333.90 11908.78 493.69 o 8 20 0 2464.40 1997.93 401.73 o 2 21 0 19788.98 19594.77 703.97 o 4 21 0 6646.10 6629.34 435.78 o 6 21 0 19.72 130.54 456.91 o 0 22 0 556.20 1230.41 523.96 o 2 22 0 2148.48 1879.09 370.49 o 4 22 0 349.84 46.99 398.48 o 6 22 0 137.97 348.21 498.92 o 2 23 0 16064.59 16287.34 734.34 o 4 23 0 9063.37 10268.96 768.35 o 6 23 0 88.54 -14.36 501.43 o 0 24 0 9100.08 9022.07 486.44 o 2 24 0 923.00 1380.81 364.98 o 4 24 0 1153.71 1099.73 440.97 o 6 24 0 3256.26 3258.65 496.44 o 2 25 0 712.81 213.35 390.20 o 4 25 0 585.57 552.33 404.66 o 0 26 0 6328.10 6486.71 511.59 o 2 26 0 2725.77 2659.17 379.26 o 4 26 0 1185.18 1356.27 436.86 o 2 27 0 2021.43 1849.16 384.27 o 4 27 0 1411.19 1220.32 408.28 o 0 28 0 346.37 604.31 500.43 o 2 28 0 533.23 561.37 369.88 o 1 1 1 181407.50 185614.17 1872.58 o 2 1 1 108452.41 101729.02 1122.94 o 3 1 1 5646.76 5608.02 175.27 o 4 1 1 65535.76 63762.38 493.46 o 5 1 1 55384.30 53523.21 547.28 o 6 1 1 1434.29 1849.76 160.44 o 7 1 1 16633.92 16321.89 298.97 o 8 1 1 7422.64 7667.31 191.56 o 9 1 1 468.57 210.43 188.01 o 10 1 1 5485.48 6085.69 230.59 o 11 1 1 1535.07 1394.12 244.04 o 0 2 1 199661.63 208477.69 4314.36 o 1 2 1 8131.18 9440.78 304.87 o 2 2 1 115423.45 114386.94 907.74 o 3 2 1 63087.70 57750.91 610.44 o 4 2 1 10800.41 10022.27 182.83 o 5 2 1 22658.99 22676.81 195.49 o 6 2 1 36749.14 36145.98 471.75 o 7 2 1 1247.28 1346.14 166.96 o 8 2 1 6820.76 6966.41 193.43 o 9 2 1 6351.40 6469.03 201.56 o 10 2 1 316.81 287.01 221.01 o 11 2 1 1323.64 1132.98 241.55 o 1 3 1 926.94 1046.99 280.84 o 2 3 1 25361.10 24648.61 264.24 o 3 3 1 2881.31 3226.69 196.30 o 4 3 1 188.66 311.85 171.62 o 5 3 1 1263.73 1339.27 159.79 o 6 3 1 35.62 362.94 173.57 o 7 3 1 57.37 58.61 167.59 o 8 3 1 390.54 487.81 183.12 o 9 3 1 2.60 -33.83 200.31 o 10 3 1 48.89 39.67 212.84 o 11 3 1 16.02 -58.06 240.56 o 0 4 1 79355.06 78493.60 1465.18 o 1 4 1 19378.52 19252.94 341.56 o 2 4 1 35321.56 33830.53 293.86 o 3 4 1 165229.00 149898.27 1039.38 o 4 4 1 21805.95 21271.06 200.43 o 5 4 1 16803.97 16430.43 230.08 o 6 4 1 43889.80 42456.89 481.49 o 7 4 1 2221.47 2216.67 179.25 o 8 4 1 6800.71 6673.92 188.69 o 9 4 1 11391.48 11372.97 334.68 o 10 4 1 650.77 997.00 195.83 o 11 4 1 2043.92 1635.50 241.34 o 1 5 1 15163.86 14411.63 356.65 o 2 5 1 31540.16 33519.04 421.56 o 3 5 1 4844.95 5451.30 198.30 o 4 5 1 71812.13 70046.42 534.76 o 5 5 1 23258.80 22380.90 292.27 o 6 5 1 984.94 1036.97 175.64 o 7 5 1 10857.02 10745.89 216.99 o 8 5 1 6047.72 5745.52 184.47 o 9 5 1 300.17 305.60 184.23 o 10 5 1 4599.34 4964.02 222.76 o 11 5 1 1516.81 1431.72 229.97 o 0 6 1 6507.07 5752.55 967.33 o 1 6 1 6225.26 5288.48 327.51 o 2 6 1 44910.01 46405.68 570.60 o 3 6 1 81.17 108.85 202.24 o 4 6 1 14065.38 13903.03 194.96 o 5 6 1 1275.97 1482.93 167.73 o 6 6 1 1914.84 1909.76 167.37 o 7 6 1 160.76 117.59 173.60 o 8 6 1 741.19 735.15 180.66 o 9 6 1 399.99 512.31 190.81 o 10 6 1 9.69 351.98 201.29 o 11 6 1 134.90 143.09 232.84 o 1 7 1 184701.33 177025.31 2299.48 o 2 7 1 17471.05 15923.62 264.38 o 3 7 1 404.10 2101.67 200.38 o 4 7 1 59337.30 53327.87 447.35 o 5 7 1 56588.50 55171.14 626.36 o 6 7 1 839.29 1127.30 167.15 o 7 7 1 23160.18 23272.64 468.53 o 8 7 1 8183.42 8354.71 191.94 o 9 7 1 523.46 531.32 196.22 o 10 7 1 7203.01 7138.03 220.99 o 11 7 1 1945.61 1568.44 228.77 o 0 8 1 45447.53 45427.77 901.43 o 1 8 1 12125.75 12078.04 390.11 o 2 8 1 7050.62 6751.05 251.97 o 3 8 1 18343.15 16349.00 236.52 o 4 8 1 6931.85 7711.94 206.91 o 5 8 1 6756.45 6591.67 183.87 o 6 8 1 22978.32 22792.91 268.51 o 7 8 1 3624.23 3776.92 185.03 o 8 8 1 2978.80 3098.23 191.45 o 9 8 1 3761.66 4303.28 204.82 o 10 8 1 503.73 505.83 215.86 o 1 9 1 14749.92 14333.62 374.67 o 2 9 1 7180.50 7136.51 257.99 o 3 9 1 1786.93 1740.86 220.64 o 4 9 1 11875.17 11662.03 218.65 o 5 9 1 450.87 268.92 179.91 o 6 9 1 873.73 1033.19 187.72 o 7 9 1 2052.84 2070.56 178.81 o 8 9 1 332.77 749.02 191.66 o 9 9 1 170.31 14.13 203.08 o 10 9 1 373.84 465.49 216.71 o 0 10 1 127086.26 120300.80 2373.64 o 1 10 1 30133.39 28617.16 500.77 o 2 10 1 22713.54 20774.24 297.98 o 3 10 1 140555.91 133045.97 955.78 o 4 10 1 2334.58 3304.54 217.62 o 5 10 1 11961.23 12471.98 199.08 o 6 10 1 30465.55 30896.53 425.32 o 7 10 1 1829.43 2165.89 191.91 o 8 10 1 7646.85 7550.10 210.20 o 9 10 1 7199.99 7474.72 215.13 o 10 10 1 227.98 444.33 226.85 o 1 11 1 20637.57 19967.37 390.93 o 2 11 1 17003.29 15497.07 289.79 o 3 11 1 330.87 355.93 224.68 o 4 11 1 14274.56 13760.60 221.84 o 5 11 1 10028.02 10267.76 219.92 o 6 11 1 116.23 -2.68 200.43 o 7 11 1 4173.32 4332.53 202.75 o 8 11 1 4378.05 4261.28 207.66 o 9 11 1 153.30 209.87 212.80 o 10 11 1 2140.36 1767.72 230.61 o 0 12 1 15374.13 14975.24 497.40 o 1 12 1 3458.63 3253.10 337.05 o 2 12 1 11032.94 10604.36 298.35 o 3 12 1 4563.68 4380.90 240.34 o 4 12 1 3808.36 4078.09 225.47 o 5 12 1 3090.16 3058.01 217.99 o 6 12 1 2028.80 2577.87 205.47 o 7 12 1 42.24 105.88 206.89 o 8 12 1 1572.16 1495.44 208.23 o 9 12 1 662.71 715.65 222.21 o 10 12 1 14.47 14.58 236.96 o 1 13 1 74985.49 73184.60 1088.55 o 2 13 1 35007.76 33867.69 482.62 o 3 13 1 52.45 550.56 252.38 o 4 13 1 37454.38 36469.35 447.30 o 5 13 1 24585.54 24608.20 439.20 o 6 13 1 3485.72 3573.64 217.22 o 7 13 1 9582.32 10097.04 218.39 o 8 13 1 3939.79 4548.87 218.49 o 9 13 1 335.36 553.23 226.68 o 10 13 1 3716.16 3463.57 241.47 o 0 14 1 7513.75 7314.15 444.88 o 1 14 1 4006.50 4413.59 306.28 o 2 14 1 2902.29 2995.18 299.59 o 3 14 1 12289.65 11687.58 282.64 o 4 14 1 646.39 665.56 242.70 o 5 14 1 4443.99 4605.03 250.71 o 6 14 1 7109.29 7443.21 218.88 o 7 14 1 988.08 1140.86 222.67 o 8 14 1 258.68 401.30 212.32 o 9 14 1 1535.09 1714.31 242.37 o 1 15 1 7548.92 7140.60 314.93 o 2 15 1 3348.65 3008.64 307.83 o 3 15 1 18.83 460.31 275.45 o 4 15 1 3826.97 3969.17 251.97 o 5 15 1 2067.06 1697.31 243.97 o 6 15 1 627.83 863.25 219.02 o 7 15 1 3133.14 3453.68 225.03 o 8 15 1 410.68 203.01 221.86 o 9 15 1 194.55 55.02 240.27 o 0 16 1 38047.95 36593.10 1015.53 o 1 16 1 7120.41 7753.59 303.80 o 2 16 1 9878.46 9961.79 314.45 o 3 16 1 27943.48 26631.68 465.20 o 4 16 1 1571.23 1806.59 261.37 o 5 16 1 4916.44 4953.44 255.29 o 6 16 1 16264.42 16127.34 281.28 o 7 16 1 1520.18 2096.64 229.89 o 8 16 1 2889.72 2881.28 255.00 o 9 16 1 3635.09 3791.05 251.78 o 1 17 1 3734.75 4071.02 301.40 o 2 17 1 4190.27 4398.95 318.18 o 3 17 1 2.32 753.06 285.82 o 4 17 1 5016.62 5008.79 280.62 o 5 17 1 3377.04 3451.77 242.24 o 6 17 1 176.30 568.63 264.23 o 7 17 1 1498.94 1676.56 245.54 o 8 17 1 669.47 560.39 245.78 o 9 17 1 0.18 143.99 262.62 o 0 18 1 6325.67 6299.23 375.14 o 1 18 1 1072.03 1105.78 272.16 o 2 18 1 2432.01 3272.79 295.38 o 3 18 1 4798.75 5219.02 308.61 o 4 18 1 328.54 725.46 278.22 o 5 18 1 3394.90 2958.59 267.53 o 6 18 1 3168.08 3592.23 280.09 o 7 18 1 28.00 179.07 256.84 o 8 18 1 773.63 648.21 262.04 o 1 19 1 12788.08 12310.22 323.92 o 2 19 1 16020.42 15748.62 355.98 o 3 19 1 29.30 200.37 284.36 o 4 19 1 10555.36 10186.13 299.86 o 5 19 1 7770.37 7693.65 289.86 o 6 19 1 45.97 -544.32 289.93 o 7 19 1 3414.98 4132.85 267.33 o 8 19 1 3322.78 3238.56 280.10 o 0 20 1 2193.28 2685.44 368.91 o 1 20 1 403.19 203.61 261.09 o 2 20 1 299.87 155.51 276.88 o 3 20 1 3485.02 3669.17 302.57 o 4 20 1 246.45 302.44 283.30 o 5 20 1 23.78 213.37 279.25 o 6 20 1 636.67 735.50 297.91 o 7 20 1 560.50 663.31 289.61 o 8 20 1 41.72 -309.99 285.68 o 1 21 1 6274.27 6730.10 264.54 o 2 21 1 4143.12 4274.34 285.24 o 3 21 1 142.08 415.59 292.39 o 4 21 1 3590.93 3642.44 299.10 o 5 21 1 1575.40 1941.00 293.07 o 6 21 1 65.86 -195.68 311.65 o 7 21 1 1883.90 2208.95 306.98 o 0 22 1 12753.71 12255.58 685.56 o 1 22 1 2880.11 2848.38 256.64 o 2 22 1 1687.67 1455.60 267.63 o 3 22 1 8673.49 8767.34 289.16 o 4 22 1 2092.94 1820.24 305.47 o 5 22 1 1635.34 2073.82 297.94 o 6 22 1 4210.03 4262.91 318.00 o 7 22 1 433.45 414.69 319.03 o 1 23 1 227.33 34.86 255.22 o 2 23 1 125.33 398.22 263.93 o 3 23 1 5.67 242.72 285.05 o 4 23 1 426.53 754.80 303.43 o 5 23 1 340.20 492.67 305.62 o 6 23 1 37.45 283.26 309.65 o 0 24 1 6833.35 7112.69 358.98 o 1 24 1 1043.06 1252.36 263.25 o 2 24 1 516.45 803.39 268.19 o 3 24 1 3132.31 3564.73 279.95 o 4 24 1 435.30 549.26 295.14 o 5 24 1 835.14 1054.72 319.86 o 6 24 1 1566.36 1260.29 338.12 o 1 25 1 3360.96 3843.07 259.65 o 2 25 1 3677.52 3550.12 274.66 o 3 25 1 59.19 25.83 279.54 o 4 25 1 2342.06 2146.82 291.68 o 5 25 1 1658.85 1488.35 320.82 o 0 26 1 199.73 374.69 348.68 o 1 26 1 58.71 179.56 253.01 o 2 26 1 94.28 287.24 263.51 o 3 26 1 262.88 333.56 274.94 o 4 26 1 57.13 -24.23 297.30 o 5 26 1 2.12 337.60 317.96 o 1 27 1 1380.91 1612.23 259.78 o 2 27 1 1600.75 1971.05 264.85 o 3 27 1 7.11 192.09 272.48 o 4 27 1 1470.94 1017.88 296.73 o 0 28 1 1383.13 1690.82 385.34 o 1 28 1 444.62 151.40 262.25 o 2 28 1 729.17 721.35 256.03 o 3 28 1 2017.59 1620.05 283.02 o 1 29 1 3.87 -122.73 269.02 o 0 0 2 4.67 2403.34 648.26 o 1 0 2 100621.34 104705.17 1302.59 o 2 0 2 11474.30 11387.17 341.55 o 3 0 2 204442.00 188360.66 2563.53 o 4 0 2 76.41 56.62 215.81 o 5 0 2 61722.12 61319.53 911.11 o 6 0 2 378.49 327.00 231.88 o 7 0 2 7142.46 7310.71 269.59 o 8 0 2 53.39 322.38 251.76 o 9 0 2 20527.42 19875.71 717.92 o 10 0 2 36.38 95.27 288.42 o 11 0 2 4379.99 3630.21 383.87 o 1 1 2 153988.23 161042.55 1353.89 o 2 1 2 6633.65 6806.57 217.24 o 3 1 2 3104.85 3563.85 175.64 o 4 1 2 1957.00 1902.04 164.54 o 5 1 2 25611.81 25359.62 225.55 o 6 1 2 497.10 813.28 161.07 o 7 1 2 14292.34 14509.61 224.62 o 8 1 2 53.97 211.16 174.66 o 9 1 2 188.27 228.26 183.09 o 10 1 2 4.36 -47.87 201.30 o 11 1 2 1120.87 823.01 228.90 o 0 2 2 12055.03 14986.61 534.37 o 1 2 2 114240.96 122185.44 1561.55 o 2 2 2 271.27 127.79 196.59 o 3 2 2 35154.16 32155.13 263.20 o 4 2 2 4073.45 4275.45 171.19 o 5 2 2 22465.27 22524.08 282.11 o 6 2 2 305.61 537.33 164.51 o 7 2 2 5432.97 5695.11 179.36 o 8 2 2 89.91 242.65 181.64 o 9 2 2 6408.48 6389.89 217.05 o 10 2 2 0.32 -142.31 217.30 o 11 2 2 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