#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/76/2227698.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227698_Fobs loop_ _publ_author_name 'Boyko, Alexander N.' 'Haukka, Matti' 'Golenya, Irina A.' 'Pavlova, Svetlana V.' 'Usenko, Natalia I.' _publ_section_title ; \m-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate) dimethylformamide disolvate monohydrate ; _journal_coeditor_code JH2192 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1101 _journal_page_last m1102 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.928 _cell_angle_beta 99.565 _cell_angle_gamma 91.924 _cell_length_a 9.6872 _cell_length_b 11.0080 _cell_length_c 12.2449 _exptl_crystal_F_000 618.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file jh2192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ig391t in P-1 (turquoise block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.65 _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' 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 6651.33 6189.16 34.43 o 3 0 0 14363.81 15046.66 161.14 o 4 0 0 1731.24 1947.25 15.25 o 5 0 0 2560.16 2156.85 22.20 o 6 0 0 41.85 25.85 7.68 o 7 0 0 1436.09 1403.86 18.66 o 8 0 0 623.65 650.88 19.14 o 9 0 0 16.93 34.67 8.45 o 10 0 0 476.98 479.34 14.06 o 11 0 0 66.87 82.82 15.69 o -11 1 0 80.37 75.05 15.23 o -10 1 0 75.70 68.57 14.22 o -9 1 0 607.66 528.74 31.67 o -8 1 0 113.36 118.52 16.01 o -7 1 0 162.27 153.01 15.09 o -6 1 0 14.84 -0.91 11.36 o -5 1 0 141.32 204.61 21.88 o -1 1 0 1177.35 1659.99 7.32 o 1 1 0 2816.59 2053.58 13.81 o 2 1 0 3599.01 4735.82 20.80 o 3 1 0 120.63 60.65 3.71 o 4 1 0 9817.78 10081.93 66.98 o 5 1 0 113.57 111.78 5.08 o 6 1 0 158.39 178.11 11.61 o 7 1 0 633.01 623.38 16.22 o 8 1 0 146.49 163.71 11.90 o 9 1 0 418.60 463.43 17.39 o 10 1 0 12.06 10.96 9.94 o 11 1 0 172.07 206.07 13.34 o -11 2 0 115.10 141.00 16.48 o -10 2 0 85.88 75.14 14.43 o -9 2 0 597.33 598.92 22.16 o -8 2 0 3.99 10.27 10.95 o -7 2 0 346.94 320.28 21.20 o -6 2 0 176.30 166.61 21.88 o -5 2 0 394.26 409.99 28.41 o -4 2 0 7056.23 7000.50 43.07 o -3 2 0 10.99 15.37 4.08 o -2 2 0 375.88 745.43 7.21 o -1 2 0 46.27 151.73 4.62 o 0 2 0 4920.56 4792.52 35.97 o 1 2 0 15.07 5.12 5.39 o 2 2 0 372.02 431.70 9.27 o 3 2 0 19.11 21.38 4.49 o 4 2 0 592.73 699.85 10.97 o 5 2 0 8.64 12.37 5.04 o 6 2 0 91.47 108.60 6.16 o 7 2 0 1074.97 1069.50 20.74 o 8 2 0 93.82 93.29 11.85 o 9 2 0 17.69 31.86 13.82 o 10 2 0 145.79 150.42 13.98 o 11 2 0 2.50 6.61 12.43 o -11 3 0 0.94 -1.51 13.79 o -10 3 0 1085.93 1110.86 27.90 o -9 3 0 103.81 111.46 14.01 o -8 3 0 516.93 524.77 27.82 o -7 3 0 429.61 472.18 32.63 o -6 3 0 5.06 12.39 4.59 o -5 3 0 1085.82 893.41 11.00 o -4 3 0 2306.82 2615.14 20.68 o -3 3 0 1367.44 1483.22 11.12 o -2 3 0 129.18 34.48 3.37 o -1 3 0 2272.36 2546.35 16.18 o 0 3 0 37114.48 37813.45 334.17 o 1 3 0 98.75 216.24 8.72 o 2 3 0 6173.27 5671.83 78.89 o 3 3 0 672.59 670.30 11.59 o 4 3 0 1452.43 1396.81 14.77 o 5 3 0 788.99 676.40 12.79 o 6 3 0 167.61 182.38 8.32 o 7 3 0 1615.30 1585.77 27.26 o 8 3 0 120.18 140.89 16.89 o 9 3 0 507.35 530.14 24.57 o 10 3 0 215.55 233.78 18.81 o 11 3 0 63.49 75.47 16.12 o -11 4 0 2.09 25.78 15.37 o -10 4 0 183.01 136.48 15.61 o -9 4 0 390.51 345.42 24.84 o -8 4 0 29.25 48.00 6.80 o -7 4 0 0.81 4.36 5.68 o -6 4 0 17.15 1.57 5.65 o -5 4 0 104.47 141.09 6.55 o -4 4 0 2971.40 3170.82 27.15 o -3 4 0 842.69 716.01 9.08 o -2 4 0 648.09 471.86 7.93 o -1 4 0 2999.42 3541.00 21.70 o 0 4 0 4927.05 4534.68 31.91 o 1 4 0 1920.70 1511.25 20.90 o 2 4 0 124.94 140.29 11.67 o 3 4 0 724.69 703.47 21.88 o 4 4 0 2895.25 2973.86 31.47 o 5 4 0 357.33 463.98 13.67 o 6 4 0 597.71 600.14 16.65 o 7 4 0 6.91 12.47 10.36 o 8 4 0 24.51 25.72 16.12 o 9 4 0 379.61 376.59 24.57 o 10 4 0 13.75 15.74 17.27 o 11 4 0 90.31 96.58 17.08 o -11 5 0 14.91 55.66 24.18 o -10 5 0 467.33 387.72 38.39 o -9 5 0 135.15 158.97 43.57 o -8 5 0 381.44 403.38 13.97 o -7 5 0 162.34 120.12 7.38 o -6 5 0 1025.48 1026.35 14.09 o -5 5 0 510.47 456.17 11.21 o -4 5 0 1.70 3.86 5.12 o -3 5 0 3244.98 3140.90 18.52 o -2 5 0 1738.65 2012.33 16.52 o -1 5 0 129.98 140.40 8.17 o 0 5 0 9041.13 8861.36 69.08 o 1 5 0 472.53 612.56 18.79 o 2 5 0 929.14 890.56 20.27 o 3 5 0 1853.21 1957.40 37.24 o 4 5 0 0.75 -1.54 10.04 o 5 5 0 1063.45 960.68 20.73 o 6 5 0 166.17 201.55 13.56 o 7 5 0 971.94 955.87 31.48 o 8 5 0 668.05 558.93 27.26 o 9 5 0 36.79 39.92 18.43 o 10 5 0 70.24 64.88 19.19 o -10 6 0 506.58 571.60 46.07 o -9 6 0 54.38 67.35 11.54 o -8 6 0 1328.96 1264.42 21.09 o -7 6 0 156.24 152.13 11.01 o -6 6 0 456.25 433.33 12.24 o -5 6 0 310.06 272.60 11.18 o -4 6 0 39.37 18.16 5.72 o -3 6 0 1194.76 1209.86 13.46 o -2 6 0 139.35 226.06 9.29 o -1 6 0 1551.85 1367.02 16.88 o 0 6 0 4000.58 4278.46 39.07 o 1 6 0 8.56 28.76 13.82 o 2 6 0 2405.03 2276.30 30.12 o 3 6 0 50.44 44.67 11.24 o 4 6 0 2038.15 1835.20 28.21 o 5 6 0 398.51 436.90 18.98 o 6 6 0 388.60 420.23 24.95 o 7 6 0 966.87 909.04 33.01 o 8 6 0 105.18 102.11 21.11 o 9 6 0 836.54 816.14 32.63 o 10 6 0 72.92 87.91 21.50 o -10 7 0 26.78 11.07 15.16 o -9 7 0 428.52 428.99 19.64 o -8 7 0 16.92 28.85 12.69 o -7 7 0 111.02 137.55 12.10 o -6 7 0 6.48 -3.47 9.38 o -5 7 0 4.97 2.48 7.42 o -4 7 0 680.08 698.89 14.08 o -3 7 0 89.45 83.81 7.63 o -2 7 0 147.32 121.65 7.81 o -1 7 0 700.87 822.62 20.39 o 0 7 0 459.77 467.45 15.88 o 1 7 0 30.25 11.08 11.42 o 2 7 0 20.25 32.58 12.33 o 3 7 0 389.39 348.58 18.47 o 4 7 0 920.00 976.74 24.43 o 5 7 0 3.36 2.11 13.03 o 6 7 0 72.23 70.11 15.74 o 7 7 0 0.07 -5.76 18.43 o 8 7 0 30.24 42.23 19.96 o 9 7 0 137.86 177.74 23.80 o -9 8 0 139.94 144.13 15.95 o -8 8 0 447.69 505.86 22.52 o -7 8 0 398.49 421.91 21.86 o -6 8 0 199.39 201.80 35.89 o -5 8 0 1167.87 1258.37 35.70 o -4 8 0 34.98 25.74 7.41 o -3 8 0 604.18 629.48 22.51 o -2 8 0 205.74 210.79 12.25 o -1 8 0 632.77 695.80 17.08 o 0 8 0 2026.24 1910.55 25.55 o 1 8 0 345.67 300.43 16.96 o 2 8 0 1374.95 1450.09 27.28 o 3 8 0 64.41 42.97 14.51 o 4 8 0 649.43 694.46 36.85 o 5 8 0 108.33 99.91 27.45 o 6 8 0 278.05 249.91 26.10 o 7 8 0 543.15 579.28 33.40 o 8 8 0 1.12 -4.99 20.73 o 9 8 0 79.16 62.96 23.03 o -9 9 0 44.34 81.77 18.43 o -8 9 0 515.40 529.76 28.02 o -7 9 0 76.17 46.83 19.19 o -6 9 0 128.02 113.25 20.73 o -5 9 0 280.87 244.92 23.03 o -4 9 0 81.26 77.54 20.73 o -3 9 0 2.79 -12.68 12.68 o -2 9 0 3.93 18.98 13.16 o -1 9 0 736.24 664.88 22.76 o 0 9 0 437.41 486.31 18.84 o 1 9 0 19.13 9.36 11.30 o 2 9 0 307.05 290.34 18.18 o 3 9 0 257.57 254.55 18.25 o 4 9 0 918.01 963.25 26.96 o 5 9 0 3.70 -11.84 14.70 o 6 9 0 731.31 664.50 36.47 o 7 9 0 291.03 357.01 30.33 o 8 9 0 37.84 32.63 23.03 o -8 10 0 30.85 35.70 19.96 o -7 10 0 362.47 365.07 28.79 o -6 10 0 15.70 30.71 20.35 o -5 10 0 65.86 37.24 20.35 o -4 10 0 38.48 4.99 20.35 o -3 10 0 152.69 153.20 16.07 o -2 10 0 78.88 118.98 29.94 o -1 10 0 28.92 29.22 15.41 o 0 10 0 4.81 8.87 15.68 o 1 10 0 194.84 185.28 19.96 o 2 10 0 209.47 189.18 18.46 o 3 10 0 121.79 110.33 17.09 o 4 10 0 58.79 76.91 17.24 o 5 10 0 360.67 327.06 21.85 o 6 10 0 311.30 353.56 31.48 o 7 10 0 11.15 -3.84 23.80 o -7 11 0 0.53 -9.60 20.73 o -6 11 0 619.40 621.89 35.32 o -5 11 0 836.71 861.05 38.77 o -4 11 0 70.77 53.36 23.03 o -3 11 0 827.83 827.27 38.39 o -2 11 0 83.41 78.71 16.92 o -1 11 0 515.11 533.82 28.02 o 0 11 0 752.77 726.66 26.84 o 1 11 0 227.29 200.41 19.40 o 2 11 0 778.24 788.69 44.53 o 3 11 0 3.00 10.19 17.77 o 4 11 0 565.11 602.51 26.33 o 5 11 0 52.15 99.81 27.64 o 6 11 0 415.01 413.44 35.32 o -5 12 0 51.63 45.68 23.80 o -4 12 0 188.15 199.62 27.64 o -3 12 0 38.68 41.08 24.95 o -2 12 0 40.77 42.23 25.72 o -1 12 0 260.32 274.24 20.70 o 0 12 0 10.01 -3.13 36.66 o 1 12 0 451.45 451.69 26.29 o 2 12 0 70.15 54.48 25.91 o 3 12 0 179.28 169.31 20.76 o 4 12 0 147.46 155.33 21.82 o -3 13 0 58.21 29.56 26.49 o -2 13 0 34.30 19.96 26.87 o -1 13 0 14.87 21.50 25.34 o 0 13 0 34.39 29.18 18.46 o 1 13 0 8.44 -0.18 18.07 o 2 13 0 86.96 97.57 21.28 o -2 -13 1 63.24 85.78 19.95 o -1 -13 1 48.66 26.30 18.46 o 0 -13 1 348.32 407.71 25.35 o 1 -13 1 2.50 7.29 26.49 o 2 -13 1 316.80 355.48 32.25 o 3 -13 1 90.78 132.82 26.49 o -4 -12 1 319.20 363.31 23.34 o -3 -12 1 96.80 53.77 18.47 o -2 -12 1 204.01 160.89 20.11 o -1 -12 1 259.89 266.68 21.36 o 0 -12 1 15.42 2.50 16.83 o 1 -12 1 92.61 98.99 17.76 o 2 -12 1 160.75 135.13 28.02 o 3 -12 1 1.50 -11.90 23.42 o 4 -12 1 54.95 32.63 23.42 o 5 -12 1 3.10 4.99 23.03 o -6 -11 1 203.47 146.64 26.10 o -5 -11 1 850.64 857.21 39.92 o -4 -11 1 96.71 72.03 17.70 o -3 -11 1 541.66 509.16 25.52 o -2 -11 1 625.53 613.36 25.23 o -1 -11 1 9.03 -2.83 16.51 o 0 -11 1 976.80 940.70 29.58 o 1 -11 1 54.37 38.72 15.29 o 2 -11 1 827.04 770.30 26.59 o 3 -11 1 226.45 243.00 27.64 o 4 -11 1 109.80 102.50 23.80 o 5 -11 1 144.13 174.67 25.72 o 6 -11 1 71.89 59.12 22.27 o 7 -11 1 98.86 57.97 22.27 o -7 -10 1 44.29 -4.61 23.03 o -6 -10 1 595.04 594.25 34.55 o -5 -10 1 289.20 323.47 20.85 o -4 -10 1 1275.47 1260.74 30.13 o -3 -10 1 2452.32 2457.65 38.81 o -2 -10 1 361.81 360.41 39.92 o -1 -10 1 638.27 609.28 44.34 o 0 -10 1 325.57 354.22 20.75 o 1 -10 1 209.02 207.08 17.08 o 2 -10 1 1059.88 1107.97 27.65 o 3 -10 1 3.44 7.29 13.77 o 4 -10 1 781.05 775.83 34.55 o 5 -10 1 2.26 -6.91 20.73 o 6 -10 1 355.71 351.25 26.87 o 7 -10 1 166.77 203.46 23.42 o 8 -10 1 69.59 82.53 21.11 o -8 -9 1 0.29 -20.35 20.35 o -7 -9 1 10.42 39.16 22.65 o -6 -9 1 22.19 46.45 22.65 o -5 -9 1 39.77 38.29 15.88 o -4 -9 1 244.59 269.71 18.71 o -3 -9 1 30.75 29.15 14.78 o -2 -9 1 412.42 396.83 21.91 o -1 -9 1 400.59 417.29 20.35 o 0 -9 1 334.43 367.64 42.04 o 1 -9 1 16.49 -3.07 13.30 o 2 -9 1 347.68 294.38 17.20 o 3 -9 1 3.27 21.02 12.89 o 4 -9 1 2.08 -18.04 18.04 o 5 -9 1 11.59 24.95 19.58 o 6 -9 1 45.00 72.94 19.96 o 7 -9 1 7.42 -16.12 17.27 o 8 -9 1 91.93 73.71 18.81 o 9 -9 1 0.32 5.37 17.66 o -9 -8 1 1.07 -1.92 20.35 o -8 -8 1 526.36 537.05 33.01 o -7 -8 1 785.03 740.51 32.63 o -6 -8 1 72.04 53.70 15.06 o -5 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38.49 29.18 13.44 o -10 -6 1 78.35 77.93 20.73 o -9 -6 1 14.17 16.89 19.19 o -8 -6 1 214.70 189.25 22.65 o -7 -6 1 395.45 451.83 29.18 o -6 -6 1 14.77 24.57 12.22 o -5 -6 1 1031.69 1001.26 22.51 o -4 -6 1 1791.86 1919.61 46.83 o -3 -6 1 97.19 76.75 11.51 o -2 -6 1 1595.36 1497.72 24.16 o -1 -6 1 607.83 608.63 22.65 o 0 -6 1 12675.53 13034.96 97.04 o 1 -6 1 489.01 478.85 12.33 o 2 -6 1 518.34 483.62 11.55 o 3 -6 1 1269.25 1230.66 15.52 o 4 -6 1 141.23 146.23 8.56 o 5 -6 1 120.71 95.86 10.20 o 6 -6 1 82.83 102.16 7.95 o 7 -6 1 3.88 9.10 8.89 o 8 -6 1 16.87 23.27 9.75 o 9 -6 1 4.28 12.30 10.95 o 10 -6 1 186.52 191.17 34.17 o -10 -5 1 66.11 59.12 19.19 o -9 -5 1 673.66 600.78 28.79 o -8 -5 1 553.28 638.01 29.18 o -7 -5 1 1.90 6.53 15.74 o -6 -5 1 1615.58 1595.81 25.23 o -5 -5 1 1885.59 1902.74 33.21 o -4 -5 1 705.96 725.39 18.59 o -3 -5 1 1628.81 1486.86 23.47 o -2 -5 1 628.87 665.59 26.87 o -1 -5 1 4602.94 4406.93 41.39 o 0 -5 1 7211.71 7865.80 79.27 o 1 -5 1 1584.79 1581.05 16.94 o 2 -5 1 9377.38 9468.93 63.27 o 3 -5 1 384.66 473.45 11.39 o 4 -5 1 7043.41 7281.37 41.20 o 5 -5 1 448.74 488.01 10.86 o 6 -5 1 73.29 61.98 7.31 o 7 -5 1 569.77 552.54 16.23 o 8 -5 1 0.78 -5.18 8.70 o 9 -5 1 787.74 838.17 17.30 o 10 -5 1 13.24 34.17 28.79 o 11 -5 1 158.15 150.10 26.49 o -11 -4 1 296.02 282.54 23.80 o -10 -4 1 154.73 140.50 18.43 o -9 -4 1 381.77 354.32 23.80 o -8 -4 1 498.38 500.97 25.34 o -7 -4 1 38.86 38.39 9.84 o -6 -4 1 221.99 229.04 12.91 o -5 -4 1 126.05 123.17 11.21 o -4 -4 1 3710.23 3713.79 31.51 o -3 -4 1 550.28 604.65 14.23 o -2 -4 1 77.85 78.91 8.56 o -1 -4 1 2769.31 2937.85 29.45 o 0 -4 1 77.74 160.74 8.20 o 1 -4 1 54.76 41.00 5.56 o 2 -4 1 157.54 123.86 9.86 o 3 -4 1 624.21 708.78 10.79 o 4 -4 1 1953.09 2094.00 18.03 o 5 -4 1 317.31 393.33 10.53 o 6 -4 1 2566.26 2672.36 22.57 o 7 -4 1 303.93 313.71 9.78 o 8 -4 1 4.01 1.47 5.83 o 9 -4 1 604.61 570.04 38.77 o 10 -4 1 2.93 -1.64 12.86 o 11 -4 1 133.97 141.01 19.99 o -11 -3 1 2.73 6.14 14.97 o -10 -3 1 520.42 508.65 23.80 o -9 -3 1 4.45 10.75 14.59 o -8 -3 1 85.40 119.39 16.12 o -7 -3 1 55.46 78.25 7.68 o -6 -3 1 34.93 41.04 6.96 o -5 -3 1 628.57 519.53 11.62 o -4 -3 1 1767.81 1951.97 19.56 o -3 -3 1 621.08 613.87 11.19 o -2 -3 1 23.28 82.20 6.94 o -1 -3 1 8136.80 8748.51 63.52 o 0 -3 1 24376.28 25567.41 145.14 o 1 -3 1 1900.40 2178.40 15.90 o 2 -3 1 236.17 217.15 5.59 o 3 -3 1 97.62 83.20 5.54 o 4 -3 1 1445.61 1568.02 23.56 o 5 -3 1 418.32 415.82 9.55 o 6 -3 1 11.34 3.95 5.54 o 7 -3 1 125.37 124.96 7.59 o 8 -3 1 46.75 49.15 6.82 o 9 -3 1 118.63 139.70 14.17 o 10 -3 1 71.24 51.77 13.76 o 11 -3 1 32.55 47.23 14.57 o -11 -2 1 271.71 286.56 17.28 o -10 -2 1 616.71 582.92 19.21 o -9 -2 1 732.67 685.43 19.23 o -8 -2 1 532.93 544.52 14.03 o -7 -2 1 0.85 1.45 7.23 o -6 -2 1 478.29 394.46 9.06 o -5 -2 1 1611.29 1766.80 15.10 o -4 -2 1 2016.12 2124.06 15.18 o -3 -2 1 334.08 175.19 6.14 o -2 -2 1 49.53 7.99 4.93 o -1 -2 1 8702.49 8626.38 49.42 o 0 -2 1 0.90 16.37 5.31 o 1 -2 1 14571.65 15288.89 77.16 o 2 -2 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