#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/05/2220545.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_2220545_Fobs loop_ _publ_author_name 'Romanowski, Grzegorz' 'Wera, Micha\/l' 'Sikorski, Artur' _publ_section_title ; Di-\m-oxido-bis({2-[(R,R)-({-})-(2-aminocyclohexyl)iminomethyl]-4-nitrophenolato-\k^3^N,N',O}oxidovanadium(V)) dimethyl sulfoxide disolvate ; _journal_coeditor_code HY2164 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m25 _journal_page_last m26 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.690 _cell_angle_beta 88.620 _cell_angle_gamma 76.130 _cell_length_a 7.2490 _cell_length_b 11.7470 _cell_length_c 11.8090 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file hy2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MW19 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 155.88 _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 7057.21 6768.97 33.40 o 3 0 0 3466.67 3393.44 9.78 o 4 0 0 230.65 185.16 1.13 o 5 0 0 363.19 332.82 2.92 o 6 0 0 185.96 195.30 2.64 o 7 0 0 27.10 30.15 1.69 o 8 0 0 6.20 6.62 1.72 o -8 1 0 6.33 4.78 1.99 o -7 1 0 32.46 28.79 1.98 o -6 1 0 351.63 318.36 3.16 o -5 1 0 372.21 365.31 4.81 o -4 1 0 166.42 152.72 0.90 o -3 1 0 1641.59 1732.28 13.26 o -2 1 0 1922.73 1746.78 15.66 o -1 1 0 13971.51 13955.19 57.16 o 1 1 0 3502.99 3289.35 13.28 o 2 1 0 767.16 729.84 9.27 o 3 1 0 902.95 771.46 4.02 o 4 1 0 64.93 67.11 2.09 o 5 1 0 84.75 115.80 0.70 o 6 1 0 8.98 9.31 0.52 o 7 1 0 1.59 4.76 0.97 o 8 1 0 14.58 14.17 1.68 o -7 2 0 47.24 46.77 2.19 o -6 2 0 155.02 154.67 2.69 o -5 2 0 120.10 144.04 4.86 o -4 2 0 316.66 377.15 4.50 o -3 2 0 129.03 263.85 3.93 o -2 2 0 263.62 331.51 8.37 o -1 2 0 213.96 224.74 1.54 o 0 2 0 77.26 61.91 1.14 o 1 2 0 48.89 101.25 0.95 o 2 2 0 573.56 579.18 14.19 o 3 2 0 49.02 116.15 4.41 o 4 2 0 13.42 24.26 0.68 o 5 2 0 0.44 61.01 0.55 o 6 2 0 133.11 149.88 1.17 o 7 2 0 42.45 58.81 1.94 o 8 2 0 19.77 21.40 1.70 o -7 3 0 5.71 12.38 1.96 o -6 3 0 90.60 96.42 1.41 o -5 3 0 208.19 190.58 2.23 o -4 3 0 33.86 52.24 1.24 o -3 3 0 22.91 39.28 1.89 o -2 3 0 7.64 2.06 0.48 o -1 3 0 19.24 8.25 0.59 o 0 3 0 29.19 31.23 0.45 o 1 3 0 326.46 357.60 4.61 o 2 3 0 12.63 73.38 1.10 o 3 3 0 0.02 15.58 0.63 o 4 3 0 38.25 93.19 2.17 o 5 3 0 8.49 22.62 0.69 o 6 3 0 66.28 149.23 3.40 o 7 3 0 6.76 9.85 0.86 o 8 3 0 54.49 47.52 2.29 o -7 4 0 30.34 30.62 2.34 o -6 4 0 75.87 73.16 2.46 o -5 4 0 359.25 359.49 5.66 o -4 4 0 600.56 623.73 4.10 o -3 4 0 174.25 139.15 2.52 o -2 4 0 167.53 154.40 1.10 o -1 4 0 2145.33 2127.43 13.72 o 0 4 0 583.90 494.36 3.48 o 1 4 0 677.88 698.23 8.20 o 2 4 0 172.49 207.82 1.68 o 3 4 0 160.96 166.00 0.81 o 4 4 0 209.68 216.72 4.62 o 5 4 0 315.53 275.92 4.26 o 6 4 0 1048.53 1104.24 17.81 o 7 4 0 347.62 337.08 6.71 o 8 4 0 77.04 72.44 2.53 o -7 5 0 8.97 12.63 2.31 o -6 5 0 161.30 160.83 3.21 o -5 5 0 277.04 286.23 3.57 o -4 5 0 19.28 19.58 3.12 o -3 5 0 1248.95 1175.44 8.26 o -2 5 0 683.47 682.96 9.62 o -1 5 0 746.22 742.60 5.57 o 0 5 0 3317.97 3341.73 14.40 o 1 5 0 739.14 694.10 7.31 o 2 5 0 39.97 50.95 1.27 o 3 5 0 1026.77 1077.05 14.63 o 4 5 0 58.19 65.57 1.51 o 5 5 0 40.19 71.81 2.82 o 6 5 0 8.34 9.95 1.92 o 7 5 0 54.49 81.35 2.02 o 8 5 0 14.82 13.42 0.81 o -6 6 0 114.25 130.86 3.35 o -5 6 0 58.66 68.35 2.53 o -4 6 0 2.51 4.67 1.85 o -3 6 0 1514.85 1450.05 20.15 o -2 6 0 3.37 1.24 0.42 o -1 6 0 174.62 178.65 1.25 o 0 6 0 155.31 165.43 2.94 o 1 6 0 103.59 83.85 0.89 o 2 6 0 15.07 10.09 0.58 o 3 6 0 309.12 323.51 2.50 o 4 6 0 508.36 474.76 7.28 o 5 6 0 471.78 450.82 7.61 o 6 6 0 57.63 59.53 2.03 o 7 6 0 77.70 66.97 2.26 o 8 6 0 1.94 3.70 1.10 o -6 7 0 83.11 88.24 3.12 o -5 7 0 60.90 54.69 2.54 o -4 7 0 173.36 160.26 13.44 o -3 7 0 5.60 13.07 0.72 o -2 7 0 31.15 31.37 0.66 o -1 7 0 199.05 209.38 4.26 o 0 7 0 0.01 6.15 0.47 o 1 7 0 130.86 135.51 3.27 o 2 7 0 360.09 319.77 3.48 o 3 7 0 282.19 285.71 2.40 o 4 7 0 1013.02 967.58 8.99 o 5 7 0 1060.00 988.18 28.95 o 6 7 0 325.25 316.51 11.56 o 7 7 0 98.61 94.37 0.92 o 8 7 0 43.07 41.51 2.02 o -5 8 0 39.51 34.51 2.74 o -4 8 0 6.36 5.56 0.54 o -3 8 0 38.11 31.55 0.76 o -2 8 0 51.13 52.64 3.26 o -1 8 0 175.28 156.86 1.86 o 0 8 0 447.73 435.21 6.28 o 1 8 0 174.65 157.45 1.65 o 2 8 0 25.65 18.94 0.98 o 3 8 0 1230.86 1220.61 9.32 o 4 8 0 955.37 906.86 5.85 o 5 8 0 270.28 244.95 9.60 o 6 8 0 317.47 291.89 27.91 o 7 8 0 119.67 119.07 2.51 o 8 8 0 56.82 64.37 2.28 o -4 9 0 17.13 17.57 2.32 o -3 9 0 0.74 1.59 0.55 o -2 9 0 75.42 80.13 5.28 o -1 9 0 165.23 156.28 3.99 o 0 9 0 131.48 123.14 4.44 o 1 9 0 75.95 72.38 1.68 o 2 9 0 671.33 690.49 5.74 o 3 9 0 49.10 49.38 4.61 o 4 9 0 224.35 216.99 3.87 o 5 9 0 116.86 119.16 2.76 o 6 9 0 69.25 66.52 7.29 o 7 9 0 155.06 148.46 2.83 o -4 10 0 36.40 37.50 2.84 o -3 10 0 2.28 2.62 2.17 o -2 10 0 12.76 22.15 1.65 o -1 10 0 296.28 229.66 6.28 o 0 10 0 0.13 6.06 1.04 o 1 10 0 1.08 1.44 0.64 o 2 10 0 129.57 155.19 5.28 o 3 10 0 154.03 145.31 1.35 o 4 10 0 319.12 318.97 6.00 o 5 10 0 175.93 167.03 7.29 o 6 10 0 82.36 73.60 2.30 o 7 10 0 51.56 58.01 2.43 o -3 11 0 24.50 32.60 2.09 o -2 11 0 14.32 12.62 1.74 o -1 11 0 2.40 2.28 1.58 o 0 11 0 2.83 5.17 2.34 o 1 11 0 64.22 74.63 4.04 o 2 11 0 82.84 78.47 1.36 o 3 11 0 211.80 215.85 6.64 o 4 11 0 241.33 222.34 3.26 o 5 11 0 141.82 127.87 2.82 o 6 11 0 24.65 29.02 2.12 o -2 12 0 2.35 2.87 1.84 o -1 12 0 66.78 79.50 3.20 o 0 12 0 64.80 55.76 3.04 o 1 12 0 97.95 86.67 2.97 o 2 12 0 179.62 198.68 3.54 o 3 12 0 147.14 153.11 3.17 o 4 12 0 127.57 134.92 3.06 o 5 12 0 97.88 94.32 2.68 o 0 13 0 49.89 45.54 3.13 o 1 13 0 75.22 86.77 3.13 o 2 13 0 116.71 124.36 3.43 o 3 13 0 78.50 88.77 3.00 o 4 13 0 122.57 139.15 3.26 o -4 -13 1 3.49 5.41 2.25 o -3 -13 1 13.59 17.50 2.37 o -2 -13 1 20.51 20.69 2.78 o -1 -13 1 32.68 32.49 2.70 o 0 -13 1 7.86 3.33 2.83 o -5 -12 1 6.11 7.44 1.89 o -4 -12 1 8.63 6.43 2.01 o -3 -12 1 27.32 26.77 2.19 o -2 -12 1 8.87 8.25 2.25 o -1 -12 1 58.09 50.14 2.89 o 0 -12 1 87.59 82.35 3.19 o 1 -12 1 70.19 71.63 2.40 o -6 -11 1 5.63 7.59 1.90 o -5 -11 1 42.76 40.63 2.13 o -4 -11 1 86.78 85.30 2.52 o -3 -11 1 9.37 10.41 1.88 o -2 -11 1 359.64 329.73 22.94 o -1 -11 1 186.88 199.13 8.93 o 0 -11 1 146.94 167.78 3.37 o 1 -11 1 72.77 81.14 2.41 o 2 -11 1 34.51 38.03 2.02 o 3 -11 1 22.02 30.10 2.81 o -7 -10 1 33.64 37.55 2.28 o -6 -10 1 47.43 44.22 2.14 o -5 -10 1 216.21 223.45 3.13 o -4 -10 1 261.14 242.95 3.18 o -3 -10 1 172.20 151.84 6.02 o -2 -10 1 0.61 11.36 2.48 o -1 -10 1 325.41 316.00 1.75 o 0 -10 1 25.39 31.89 1.01 o 1 -10 1 306.67 317.38 8.98 o 2 -10 1 107.16 95.36 2.09 o 3 -10 1 35.73 55.19 2.67 o 4 -10 1 7.34 7.65 2.39 o -7 -9 1 28.46 27.37 1.90 o -6 -9 1 451.24 480.85 4.09 o -5 -9 1 1.12 2.25 1.43 o -4 -9 1 335.16 223.24 39.86 o -3 -9 1 36.56 57.77 5.31 o -2 -9 1 4.53 11.01 0.80 o -1 -9 1 258.16 234.74 3.51 o 0 -9 1 163.79 177.71 1.29 o 1 -9 1 247.86 240.21 7.44 o 2 -9 1 60.70 71.17 4.51 o 3 -9 1 16.63 14.55 1.38 o 4 -9 1 8.47 9.79 2.23 o -7 -8 1 13.40 13.64 1.22 o -6 -8 1 57.11 79.58 2.06 o -5 -8 1 9.35 8.31 1.38 o -4 -8 1 347.65 322.83 3.07 o -3 -8 1 134.54 129.65 4.12 o -2 -8 1 14.64 12.45 0.81 o -1 -8 1 492.49 460.88 6.12 o 0 -8 1 18.95 20.89 1.01 o 1 -8 1 35.65 52.99 2.34 o 2 -8 1 66.58 78.44 1.19 o 3 -8 1 49.38 48.13 1.43 o 4 -8 1 11.97 12.16 0.99 o 5 -8 1 2.80 1.55 2.34 o -8 -7 1 17.01 20.73 1.12 o -7 -7 1 24.43 26.46 0.99 o -6 -7 1 39.53 40.67 3.50 o -5 -7 1 534.10 505.45 3.54 o -4 -7 1 451.69 441.90 12.51 o -3 -7 1 450.10 417.47 10.23 o -2 -7 1 486.45 473.66 7.63 o -1 -7 1 18.90 42.21 3.87 o 0 -7 1 129.47 118.41 2.13 o 1 -7 1 66.42 53.92 1.38 o 2 -7 1 171.89 172.75 8.07 o 3 -7 1 1.38 1.19 0.97 o 4 -7 1 1.95 7.65 1.16 o 5 -7 1 46.54 47.47 2.63 o 6 -7 1 60.84 59.83 2.96 o -8 -6 1 12.95 14.16 1.63 o -7 -6 1 61.68 67.90 1.09 o -6 -6 1 252.80 236.02 2.69 o -5 -6 1 714.95 705.39 21.98 o -4 -6 1 1494.54 1487.69 10.21 o -3 -6 1 894.60 981.03 12.42 o -2 -6 1 1539.33 1455.28 18.58 o -1 -6 1 928.77 927.08 8.12 o 0 -6 1 39.05 72.65 4.85 o 1 -6 1 671.73 723.55 4.53 o 2 -6 1 79.73 90.85 2.51 o 3 -6 1 153.44 147.27 1.57 o 4 -6 1 204.77 207.10 3.06 o 5 -6 1 35.47 34.69 2.32 o 6 -6 1 132.05 142.14 3.40 o -8 -5 1 41.57 49.29 1.66 o -7 -5 1 413.01 415.47 6.69 o -6 -5 1 295.52 276.46 4.16 o -5 -5 1 1089.67 1095.34 3.13 o -4 -5 1 2378.66 2380.75 16.57 o -3 -5 1 1959.32 1799.14 13.64 o -2 -5 1 372.31 345.50 5.23 o -1 -5 1 323.03 289.67 3.41 o 0 -5 1 2098.49 2176.86 14.82 o 1 -5 1 460.74 538.48 2.59 o 2 -5 1 236.71 254.92 4.18 o 3 -5 1 151.23 139.68 1.58 o 4 -5 1 72.19 73.09 2.57 o 5 -5 1 0.16 9.91 1.85 o 6 -5 1 43.64 35.71 2.45 o -8 -4 1 87.42 85.41 3.29 o -7 -4 1 543.40 499.82 15.33 o -6 -4 1 219.13 214.75 4.39 o -5 -4 1 320.71 314.85 6.29 o -4 -4 1 1432.65 1335.45 6.91 o -3 -4 1 75.47 160.51 7.26 o -2 -4 1 4059.47 4022.33 17.88 o -1 -4 1 32.98 31.42 0.53 o 0 -4 1 531.15 492.82 6.18 o 1 -4 1 299.72 321.82 8.76 o 2 -4 1 1335.06 1396.49 13.19 o 3 -4 1 101.58 97.46 2.04 o 4 -4 1 117.67 124.55 1.41 o 5 -4 1 35.30 30.25 1.10 o 6 -4 1 96.97 91.69 2.67 o 7 -4 1 43.40 40.33 2.52 o -8 -3 1 3.21 5.29 1.19 o -7 -3 1 158.95 138.45 3.58 o -6 -3 1 1.83 62.92 3.65 o -5 -3 1 26.23 28.93 0.82 o -4 -3 1 385.08 338.53 4.37 o -3 -3 1 1614.39 1575.95 10.49 o -2 -3 1 804.87 680.84 6.72 o -1 -3 1 418.85 467.97 2.78 o 0 -3 1 60.38 72.60 0.86 o 1 -3 1 1139.19 1248.20 13.88 o 2 -3 1 480.05 513.41 7.43 o 3 -3 1 59.93 51.30 0.96 o 4 -3 1 263.91 225.32 1.39 o 5 -3 1 308.85 306.10 15.19 o 6 -3 1 287.99 291.26 3.55 o 7 -3 1 91.58 86.13 2.71 o -8 -2 1 3.68 5.31 2.02 o -7 -2 1 0.94 31.30 5.45 o -6 -2 1 196.46 206.32 5.17 o -5 -2 1 34.69 83.09 2.56 o -4 -2 1 202.96 203.55 3.76 o -3 -2 1 39.89 71.37 3.06 o -2 -2 1 572.69 578.95 12.43 o -1 -2 1 7640.14 7359.90 29.81 o 0 -2 1 531.49 583.15 34.69 o 1 -2 1 609.52 631.16 21.87 o 2 -2 1 257.52 250.08 5.47 o 3 -2 1 286.90 223.02 3.91 o 4 -2 1 613.04 573.07 2.45 o 5 -2 1 405.97 359.73 7.22 o 6 -2 1 677.57 617.58 4.62 o 7 -2 1 105.79 119.08 2.78 o -8 -1 1 65.50 66.66 1.70 o -7 -1 1 80.03 65.48 3.43 o -6 -1 1 4.70 10.50 0.92 o -5 -1 1 389.81 348.85 4.81 o -4 -1 1 753.04 756.38 7.80 o -3 -1 1 18.23 32.49 1.08 o -2 -1 1 1752.80 1651.25 27.34 o -1 -1 1 52.26 67.90 1.69 o 1 -1 1 163.39 169.80 1.16 o 2 -1 1 8.93 2.61 0.60 o 3 -1 1 1350.25 1442.32 11.93 o 4 -1 1 552.15 496.60 4.50 o 5 -1 1 244.64 209.50 2.57 o 6 -1 1 158.41 134.74 1.55 o 7 -1 1 300.84 264.55 3.40 o 8 -1 1 14.88 13.20 2.11 o -8 0 1 32.94 26.34 1.89 o -7 0 1 76.81 69.52 1.87 o -6 0 1 130.71 147.96 1.42 o -5 0 1 279.01 278.74 3.67 o -4 0 1 1004.62 988.05 17.20 o -3 0 1 1490.04 1330.90 9.66 o -2 0 1 666.00 548.75 6.02 o -1 0 1 3137.87 2796.00 14.15 o 1 0 1 1390.01 1494.88 45.19 o 2 0 1 16.45 45.06 1.13 o 3 0 1 2182.94 2349.83 13.69 o 4 0 1 513.75 712.29 5.85 o 5 0 1 103.02 99.47 1.84 o 6 0 1 73.51 78.95 1.17 o 7 0 1 45.98 38.09 1.09 o 8 0 1 9.60 17.21 1.96 o -8 1 1 49.79 47.17 2.46 o -7 1 1 123.03 108.21 3.63 o -6 1 1 27.41 20.67 0.82 o -5 1 1 69.85 77.65 1.23 o -4 1 1 174.35 229.90 2.70 o -3 1 1 681.11 746.89 7.34 o -2 1 1 1633.54 1559.01 18.94 o -1 1 1 3.40 40.46 0.56 o 2 1 1 600.03 604.74 4.29 o 4 1 1 225.06 272.38 4.33 o 5 1 1 25.85 150.94 5.34 o 6 1 1 30.18 33.16 0.87 o 7 1 1 9.84 10.54 0.82 o 8 1 1 7.39 8.92 1.61 o -8 2 1 16.15 9.33 2.20 o -7 2 1 9.35 16.59 1.99 o -6 2 1 109.93 110.71 2.48 o -5 2 1 270.20 284.24 5.52 o -4 2 1 578.18 567.07 7.45 o -3 2 1 1078.34 1065.57 10.60 o -2 2 1 4171.83 4121.19 24.55 o -1 2 1 2196.26 2082.22 10.72 o 0 2 1 65.58 118.20 2.28 o 1 2 1 8265.55 8066.44 26.68 o 2 2 1 3098.09 2727.09 14.76 o 3 2 1 514.84 434.06 4.51 o 4 2 1 356.19 300.97 9.33 o 5 2 1 984.36 1004.92 7.59 o 6 2 1 37.26 41.39 0.61 o 7 2 1 28.28 24.54 0.79 o 8 2 1 1.53 2.93 1.49 o -7 3 1 35.66 42.23 2.25 o -6 3 1 22.53 34.13 1.92 o -5 3 1 470.55 443.39 6.59 o -4 3 1 821.54 823.34 14.26 o -3 3 1 1941.63 1887.68 21.49 o -2 3 1 1056.69 922.23 9.56 o -1 3 1 3066.90 2980.86 41.29 o 0 3 1 7574.26 7370.33 95.56 o 1 3 1 3435.60 3353.37 19.68 o 2 3 1 1501.20 1301.44 6.96 o 3 3 1 2199.35 2114.94 14.70 o 4 3 1 1202.85 1081.67 11.64 o 5 3 1 196.26 204.56 3.41 o 6 3 1 523.08 527.91 3.69 o 7 3 1 215.72 220.73 3.83 o 8 3 1 0.01 5.79 1.09 o -7 4 1 1.14 1.01 1.98 o -6 4 1 3.93 4.95 1.30 o -5 4 1 174.54 163.20 3.42 o -4 4 1 145.70 147.20 2.34 o -3 4 1 268.93 204.47 1.42 o -2 4 1 1184.79 1102.77 15.18 o -1 4 1 421.50 352.93 6.50 o 0 4 1 1073.22 981.79 12.00 o 1 4 1 5148.49 5028.06 28.01 o 2 4 1 1037.83 992.76 12.76 o 3 4 1 111.60 66.90 3.08 o 4 4 1 660.29 651.83 11.42 o 5 4 1 33.65 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