#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236679.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_2236679_Fobs loop_ _publ_author_name 'Krawczyk, Monika K.' 'Krawczyk, Marta S.' 'Siczek, Mi\/losz' 'Lis, Tadeusz' _publ_section_title ; 2,2'-[(1E,2E)-1,2-Bis(hydroxyimino)ethane-1,2-diyl]dipyridinium hexachloridorhenate(IV) ; _journal_coeditor_code VN2047 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1174 _journal_page_last m1175 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.440 _cell_angle_beta 73.850 _cell_angle_gamma 65.120 _cell_length_a 7.8360 _cell_length_b 8.0510 _cell_length_c 8.7330 _exptl_crystal_F_000 305.00 _reflns_d_resolution_high 0.5704 _cod_data_source_file vn2047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' moni100 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.41 _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 1 0 0 4817.93 5212.72 57.17 o 2 0 0 856.46 835.63 11.46 o 3 0 0 1925.89 1892.71 24.49 o 4 0 0 3383.83 3274.27 25.87 o 5 0 0 2573.70 2542.27 34.84 o 6 0 0 50.73 45.20 7.95 o 7 0 0 251.46 263.73 15.00 o 8 0 0 1576.43 1529.83 30.91 o 9 0 0 605.58 627.14 24.25 o 10 0 0 576.98 563.11 44.30 o 11 0 0 231.97 262.86 38.12 o -11 1 0 344.52 379.36 47.04 o -10 1 0 777.10 846.37 54.73 o -9 1 0 287.37 318.57 26.66 o -8 1 0 125.46 145.47 15.25 o -7 1 0 541.29 527.34 19.07 o -6 1 0 1651.43 1598.42 49.28 o -5 1 0 1174.20 1136.06 21.15 o -4 1 0 1005.52 1003.87 15.32 o -3 1 0 2435.53 2501.81 39.17 o -2 1 0 7590.37 7870.34 140.39 o -1 1 0 4072.46 4353.26 41.49 o 0 1 0 10236.08 10772.89 125.64 o 1 1 0 4913.07 5303.22 58.61 o 2 1 0 9584.42 9799.54 198.06 o 3 1 0 2551.63 2529.77 19.23 o 4 1 0 2959.90 2968.36 66.02 o 5 1 0 3049.19 2927.59 30.11 o 6 1 0 249.42 274.56 13.03 o 7 1 0 141.91 158.71 14.17 o 8 1 0 1036.77 1076.80 39.60 o 9 1 0 883.57 908.62 28.53 o 10 1 0 903.13 877.80 42.98 o 11 1 0 135.32 131.18 22.90 o -11 2 0 191.40 235.49 42.77 o -10 2 0 569.52 619.70 52.94 o -9 2 0 428.30 396.28 34.93 o -8 2 0 115.83 91.92 21.78 o -7 2 0 393.03 418.00 30.53 o -6 2 0 1108.07 1092.49 24.86 o -5 2 0 993.56 965.33 28.11 o -4 2 0 517.50 527.13 12.43 o -3 2 0 468.20 459.31 10.46 o -2 2 0 13552.54 14216.78 166.85 o -1 2 0 11895.65 12279.78 181.19 o 0 2 0 6161.47 6586.68 60.96 o 1 2 0 3493.77 3645.72 17.50 o 2 2 0 3179.71 3154.73 15.95 o 3 2 0 7122.60 7311.59 48.92 o 4 2 0 1002.83 1065.33 14.48 o 5 2 0 332.05 308.24 9.90 o 6 2 0 1214.62 1183.96 20.29 o 7 2 0 812.91 795.88 31.87 o 8 2 0 1201.38 1212.25 32.24 o 9 2 0 691.61 707.98 28.85 o 10 2 0 767.16 798.79 27.44 o 11 2 0 305.82 360.44 34.99 o 12 2 0 322.98 261.62 38.69 o -10 3 0 171.21 180.21 45.17 o -9 3 0 198.73 189.08 42.86 o -8 3 0 482.50 477.51 30.10 o -7 3 0 352.26 385.79 25.65 o -6 3 0 320.54 303.32 22.48 o -5 3 0 1137.56 1131.32 48.26 o -4 3 0 1232.12 1218.36 32.44 o -3 3 0 911.47 894.66 22.90 o -2 3 0 3767.14 3678.14 38.77 o -1 3 0 5936.83 5726.67 76.17 o 0 3 0 8329.55 8589.27 137.13 o 1 3 0 2829.05 2869.52 19.97 o 2 3 0 3220.70 3355.21 23.04 o 3 3 0 8760.59 8955.76 32.77 o 4 3 0 2428.08 2404.10 20.02 o 5 3 0 68.06 68.93 6.30 o 6 3 0 276.23 285.83 10.79 o 7 3 0 1359.63 1350.23 39.27 o 8 3 0 2069.68 2082.90 51.68 o 9 3 0 359.29 367.47 20.74 o 10 3 0 384.81 385.91 23.46 o 11 3 0 742.41 845.22 39.79 o 12 3 0 567.96 590.62 47.76 o -9 4 0 73.23 59.93 39.09 o -8 4 0 325.96 330.86 46.21 o -7 4 0 555.30 573.51 43.88 o -6 4 0 293.61 319.43 23.83 o -5 4 0 70.03 71.56 16.58 o -4 4 0 621.51 616.62 23.94 o -3 4 0 4504.12 4435.86 51.18 o -2 4 0 3114.40 3102.98 39.70 o -1 4 0 2610.30 2660.81 36.33 o 0 4 0 2835.37 2839.09 45.12 o 1 4 0 4447.27 4191.27 27.88 o 2 4 0 5488.44 5543.96 75.83 o 3 4 0 1836.57 1949.91 18.54 o 4 4 0 923.04 923.80 13.00 o 5 4 0 590.53 615.78 20.61 o 6 4 0 939.78 939.02 19.79 o 7 4 0 1292.77 1252.02 61.80 o 8 4 0 1127.67 1113.49 39.78 o 9 4 0 485.42 497.81 32.50 o 10 4 0 477.68 516.61 24.85 o 11 4 0 751.73 797.54 34.71 o 12 4 0 543.90 587.10 49.87 o 13 4 0 216.47 193.95 40.15 o -9 5 0 113.90 104.59 40.27 o -8 5 0 129.03 115.21 43.06 o -7 5 0 322.56 305.31 32.53 o -6 5 0 324.20 306.38 25.87 o -5 5 0 257.78 251.37 23.59 o -4 5 0 260.66 266.95 19.63 o -3 5 0 2542.99 2469.24 42.14 o -2 5 0 2736.74 2738.10 41.14 o -1 5 0 1455.69 1465.48 28.22 o 0 5 0 1420.10 1404.42 30.51 o 1 5 0 5762.11 5653.31 66.17 o 2 5 0 6380.04 6286.46 37.44 o 3 5 0 514.14 495.27 10.58 o 4 5 0 47.85 47.47 6.03 o 5 5 0 1674.18 1697.94 19.51 o 6 5 0 1713.37 1708.32 23.84 o 7 5 0 916.89 895.96 32.58 o 8 5 0 196.97 197.47 22.44 o 9 5 0 731.47 718.58 37.09 o 10 5 0 1274.03 1325.11 50.09 o 11 5 0 646.45 578.18 49.41 o 12 5 0 272.08 272.13 42.48 o 13 5 0 184.51 121.26 38.87 o -8 6 0 154.68 127.05 41.45 o -7 6 0 51.74 49.27 32.86 o -6 6 0 27.33 26.71 22.43 o -5 6 0 844.56 853.03 34.41 o -4 6 0 667.44 702.96 29.24 o -3 6 0 648.61 664.59 26.35 o -2 6 0 793.97 817.91 43.18 o -1 6 0 2488.11 2376.03 67.25 o 0 6 0 3369.11 3251.12 42.24 o 1 6 0 1381.47 1345.91 26.32 o 2 6 0 1882.72 1798.88 46.74 o 3 6 0 1573.75 1599.08 22.34 o 4 6 0 301.93 298.42 10.12 o 5 6 0 774.63 774.90 15.07 o 6 6 0 632.14 617.29 18.79 o 7 6 0 1472.63 1454.30 40.62 o 8 6 0 244.68 262.14 24.02 o 9 6 0 497.22 469.52 35.35 o 10 6 0 1091.60 1094.99 60.32 o 11 6 0 823.54 786.51 56.41 o 12 6 0 285.13 291.82 45.20 o 13 6 0 91.35 82.17 40.08 o -7 7 0 197.91 241.88 42.57 o -6 7 0 14.87 0.67 33.06 o -5 7 0 326.62 336.57 26.96 o -4 7 0 579.14 573.53 31.21 o -3 7 0 890.31 912.24 31.95 o -2 7 0 460.64 447.27 23.28 o -1 7 0 635.81 679.42 25.27 o 0 7 0 2943.53 2969.09 44.39 o 1 7 0 2371.94 2315.18 37.34 o 2 7 0 310.04 308.62 18.69 o 3 7 0 590.43 616.96 15.54 o 4 7 0 818.28 842.97 16.28 o 5 7 0 1784.78 1746.40 22.77 o 6 7 0 209.91 211.27 10.76 o 7 7 0 211.28 217.81 11.09 o 8 7 0 590.33 609.56 31.39 o 9 7 0 1020.17 980.23 40.95 o 10 7 0 738.80 737.42 48.02 o 11 7 0 433.74 494.98 47.81 o 12 7 0 189.15 203.28 42.86 o 13 7 0 214.79 202.30 44.05 o -6 8 0 89.71 120.41 36.42 o -5 8 0 178.68 174.49 43.18 o -4 8 0 115.13 126.62 23.36 o -3 8 0 593.52 601.65 40.02 o -2 8 0 815.92 808.62 30.77 o -1 8 0 698.60 713.20 27.65 o 0 8 0 1506.60 1407.48 34.66 o 1 8 0 1254.47 1207.73 37.19 o 2 8 0 330.62 343.38 21.81 o 3 8 0 520.05 529.70 23.63 o 4 8 0 144.29 156.97 9.96 o 5 8 0 1639.01 1643.97 26.99 o 6 8 0 234.84 239.30 11.90 o 7 8 0 87.71 81.26 9.76 o 8 8 0 754.90 684.34 23.75 o 9 8 0 966.56 985.62 41.31 o 10 8 0 757.16 766.71 54.61 o 11 8 0 209.54 200.32 38.28 o 12 8 0 95.52 124.74 39.49 o -5 9 0 236.61 259.36 44.99 o -4 9 0 103.97 102.30 41.00 o -3 9 0 76.60 59.87 35.30 o -2 9 0 453.73 442.46 34.46 o -1 9 0 1117.23 1103.72 35.93 o 0 9 0 498.34 523.82 25.88 o 1 9 0 318.12 301.22 20.96 o 2 9 0 523.21 504.05 27.81 o 3 9 0 1060.91 1094.70 34.78 o 4 9 0 364.98 325.41 17.40 o 5 9 0 197.59 177.57 11.46 o 6 9 0 48.77 55.64 10.16 o 7 9 0 509.25 490.93 16.09 o 8 9 0 608.59 628.59 23.56 o 9 9 0 483.59 458.96 31.36 o 10 9 0 405.83 390.69 41.16 o 11 9 0 236.84 233.67 39.16 o 12 9 0 216.56 197.03 41.55 o -4 10 0 159.98 155.69 38.62 o -3 10 0 154.38 213.36 38.70 o -2 10 0 331.80 358.80 44.66 o -1 10 0 541.09 594.61 38.56 o 0 10 0 334.30 303.52 28.72 o 1 10 0 248.24 245.39 23.32 o 2 10 0 106.01 105.33 22.68 o 3 10 0 596.86 592.42 24.52 o 4 10 0 380.49 350.78 21.43 o 5 10 0 44.51 30.05 13.12 o 6 10 0 198.97 212.69 20.90 o 7 10 0 419.76 427.88 16.54 o 8 10 0 543.77 563.70 31.82 o 9 10 0 373.44 407.73 30.24 o 10 10 0 114.25 120.29 30.85 o 11 10 0 299.27 238.99 41.83 o 12 10 0 216.03 176.28 38.21 o -3 11 0 178.24 184.02 42.95 o -2 11 0 179.84 189.51 43.53 o -1 11 0 92.09 111.25 39.24 o 0 11 0 343.49 365.51 43.52 o 1 11 0 403.05 390.84 40.94 o 2 11 0 208.25 191.13 20.79 o 3 11 0 171.95 174.56 19.44 o 4 11 0 83.20 72.09 16.79 o 5 11 0 129.19 128.48 17.39 o 6 11 0 108.56 125.54 16.31 o 7 11 0 172.15 119.17 40.64 o 9 11 0 216.38 170.46 29.39 o 10 11 0 131.33 82.14 27.92 o 11 11 0 253.27 180.31 36.16 o -1 12 0 105.44 83.34 27.16 o 0 12 0 62.32 47.28 23.68 o 1 12 0 55.35 78.43 24.85 o 2 12 0 421.59 437.17 33.72 o 3 12 0 121.07 100.62 21.63 o 4 12 0 15.39 10.46 19.26 o 5 12 0 98.73 82.14 20.88 o 6 12 0 202.00 211.30 27.08 o 1 13 0 66.40 73.59 26.32 o 2 13 0 76.05 78.79 29.35 o 3 13 0 40.85 46.76 24.51 o 4 13 0 58.29 80.07 21.86 o 5 13 0 41.81 35.73 28.15 o 6 13 0 109.19 95.80 28.02 o 5 14 0 85.61 79.06 34.96 o -6 -13 1 207.85 217.79 35.71 o -5 -13 1 154.03 93.43 30.55 o -4 -13 1 57.20 48.12 27.39 o -3 -13 1 113.92 92.17 36.54 o -2 -13 1 40.71 37.44 25.97 o -1 -13 1 54.29 33.84 26.17 o -6 -12 1 469.96 549.25 41.41 o -5 -12 1 123.83 109.93 30.38 o -4 -12 1 46.79 31.54 18.61 o -3 -12 1 153.83 128.65 23.15 o -2 -12 1 150.47 164.61 26.63 o -1 -12 1 133.60 101.65 25.40 o 0 -12 1 22.22 20.68 23.01 o 1 -12 1 55.76 46.65 27.85 o -11 -11 1 75.09 28.90 34.55 o -10 -11 1 69.75 101.05 29.74 o -9 -11 1 210.49 195.64 33.99 o -7 -11 1 535.21 561.71 32.23 o -6 -11 1 400.95 431.45 58.31 o -5 -11 1 219.67 220.70 18.55 o -4 -11 1 310.58 289.11 20.57 o -3 -11 1 91.21 84.31 17.97 o -2 -11 1 218.85 224.58 21.72 o -1 -11 1 117.80 125.16 21.29 o 0 -11 1 36.71 17.89 22.98 o 1 -11 1 110.63 119.70 25.00 o 2 -11 1 193.29 193.10 30.30 o 3 -11 1 205.83 218.16 32.86 o -11 -10 1 92.05 65.09 32.47 o -10 -10 1 77.40 59.62 27.76 o -9 -10 1 244.33 275.04 35.04 o -8 -10 1 890.99 893.61 39.74 o -7 -10 1 684.44 712.49 24.84 o -6 -10 1 174.66 158.02 20.47 o -5 -10 1 206.84 185.15 15.96 o -4 -10 1 868.09 836.24 26.06 o -3 -10 1 426.98 422.52 23.06 o -2 -10 1 157.55 151.27 18.59 o -1 -10 1 43.40 42.20 15.45 o 0 -10 1 383.30 374.07 25.01 o 1 -10 1 270.64 260.63 25.11 o 2 -10 1 70.59 75.66 30.87 o 3 -10 1 151.56 142.45 38.39 o 4 -10 1 257.09 276.84 47.83 o -12 -9 1 45.30 52.79 36.85 o -11 -9 1 125.24 92.45 36.70 o -10 -9 1 218.91 238.13 38.22 o -9 -9 1 573.90 608.48 42.82 o -8 -9 1 859.22 880.57 38.55 o -7 -9 1 455.66 479.36 20.48 o -6 -9 1 1247.46 1233.08 22.99 o -5 -9 1 237.71 243.60 12.59 o -4 -9 1 507.28 535.65 19.76 o -3 -9 1 594.01 602.69 21.85 o -2 -9 1 232.19 239.63 17.12 o -1 -9 1 79.08 57.68 15.27 o 0 -9 1 189.20 185.22 20.78 o 1 -9 1 758.15 803.77 31.94 o 2 -9 1 797.67 887.69 34.73 o 3 -9 1 102.54 138.82 47.46 o 4 -9 1 163.18 174.68 39.61 o 5 -9 1 240.11 191.86 45.75 o -12 -8 1 93.29 104.36 39.70 o -11 -8 1 71.69 34.33 30.10 o -10 -8 1 301.38 328.28 42.37 o -9 -8 1 1124.51 1142.30 45.70 o -8 -8 1 848.78 808.92 37.33 o -7 -8 1 266.23 262.33 12.87 o -6 -8 1 1239.14 1221.24 22.72 o -5 -8 1 906.83 932.09 18.77 o -4 -8 1 1911.80 1886.41 25.02 o -3 -8 1 162.78 155.84 13.30 o -2 -8 1 159.71 163.41 14.07 o -1 -8 1 826.91 814.69 26.47 o 0 -8 1 256.26 261.89 22.51 o 1 -8 1 370.17 349.33 22.07 o 2 -8 1 653.41 658.51 29.38 o 3 -8 1 380.66 384.42 25.57 o 4 -8 1 685.20 646.76 32.07 o 5 -8 1 208.27 189.42 42.10 o 6 -8 1 346.51 372.26 48.91 o -12 -7 1 67.73 92.45 38.53 o -11 -7 1 169.00 161.32 40.26 o -10 -7 1 691.16 670.92 40.73 o -9 -7 1 825.61 807.96 39.79 o -8 -7 1 1204.85 1178.45 42.03 o -7 -7 1 503.71 521.31 17.57 o -6 -7 1 1157.35 1147.50 19.78 o -5 -7 1 1880.86 1915.40 24.03 o -4 -7 1 1368.77 1370.05 20.24 o -3 -7 1 131.23 137.70 10.71 o -2 -7 1 111.62 120.63 8.25 o -1 -7 1 1239.37 1228.69 28.20 o 0 -7 1 2062.94 2027.32 37.36 o 1 -7 1 555.38 562.71 24.20 o 2 -7 1 255.00 247.75 20.30 o 3 -7 1 661.67 679.60 29.42 o 4 -7 1 1609.61 1730.22 44.84 o 5 -7 1 237.78 233.01 25.86 o 6 -7 1 170.16 182.99 41.29 o 7 -7 1 159.70 221.18 46.38 o -12 -6 1 51.27 97.52 35.56 o -11 -6 1 491.83 582.79 51.76 o -10 -6 1 853.56 849.87 44.67 o -9 -6 1 382.55 369.07 30.88 o -8 -6 1 912.66 868.89 36.90 o -7 -6 1 1315.82 1329.82 25.92 o -6 -6 1 3131.26 3161.03 29.83 o -5 -6 1 1422.24 1418.90 19.74 o -4 -6 1 436.56 449.19 12.01 o -3 -6 1 1297.15 1295.05 17.94 o -2 -6 1 552.86 558.52 24.49 o -1 -6 1 758.64 733.99 17.86 o 0 -6 1 1130.53 1163.29 28.33 o 1 -6 1 856.14 908.84 30.17 o 2 -6 1 1625.92 1551.60 47.20 o 3 -6 1 782.52 726.44 27.52 o 4 -6 1 1542.18 1560.67 40.31 o 5 -6 1 963.38 983.67 36.23 o 6 -6 1 291.88 279.83 26.37 o 7 -6 1 109.76 47.45 36.54 o 8 -6 1 166.03 194.96 42.79 o -12 -5 1 145.78 93.04 37.30 o -11 -5 1 495.13 489.75 48.85 o -10 -5 1 668.66 714.54 40.52 o -9 -5 1 679.20 700.14 37.43 o -8 -5 1 683.15 649.17 33.37 o -7 -5 1 1908.84 1933.68 42.22 o -6 -5 1 3841.79 3875.57 90.45 o -5 -5 1 1322.10 1268.08 29.70 o -4 -5 1 174.61 189.19 8.18 o -3 -5 1 853.40 866.21 20.06 o -2 -5 1 3142.75 3080.85 37.94 o -1 -5 1 1848.46 1773.64 31.55 o 0 -5 1 410.59 372.41 23.04 o 1 -5 1 763.30 835.04 28.02 o 2 -5 1 3485.65 3468.59 46.11 o 3 -5 1 2066.54 2040.83 39.20 o 4 -5 1 1049.20 1025.93 31.61 o 5 -5 1 747.61 801.62 37.57 o 6 -5 1 677.08 659.75 32.08 o 7 -5 1 430.00 419.60 29.53 o 8 -5 1 119.86 107.61 38.97 o 9 -5 1 126.94 88.86 40.32 o -12 -4 1 284.14 315.67 41.76 o -11 -4 1 339.91 326.00 42.03 o -10 -4 1 321.18 287.85 29.98 o -9 -4 1 1046.46 1090.73 40.50 o -8 -4 1 1503.81 1552.87 46.87 o -7 -4 1 2238.06 2196.47 53.19 o -6 -4 1 1671.78 1639.78 35.39 o -5 -4 1 2064.14 2082.78 26.69 o -4 -4 1 1472.99 1484.85 16.62 o -3 -4 1 348.66 345.02 8.50 o -2 -4 1 1757.93 1718.14 16.30 o -1 -4 1 3540.46 3655.45 52.64 o 0 -4 1 1256.63 1242.77 21.40 o 1 -4 1 501.51 479.16 16.13 o 2 -4 1 2902.50 2956.86 60.34 o 3 -4 1 5202.79 5106.19 110.93 o 4 -4 1 2121.42 2103.26 39.53 o 5 -4 1 377.59 349.36 21.67 o 6 -4 1 568.57 561.70 28.38 o 7 -4 1 1169.84 1216.01 40.38 o 8 -4 1 288.41 296.82 34.02 o 9 -4 1 26.44 15.84 38.60 o 10 -4 1 57.22 26.57 40.71 o -12 -3 1 227.75 262.94 38.19 o -11 -3 1 551.05 591.77 47.72 o -10 -3 1 185.55 204.09 20.10 o -9 -3 1 617.42 649.92 35.84 o -8 -3 1 2172.00 2215.07 50.12 o -7 -3 1 4140.88 3844.99 40.71 o -6 -3 1 1317.53 1290.07 30.57 o -5 -3 1 136.37 147.82 9.08 o -4 -3 1 2481.52 2483.02 25.33 o -3 -3 1 5681.87 5708.94 27.23 o -2 -3 1 1107.26 1099.75 20.89 o -1 -3 1 95.72 103.52 5.40 o 0 -3 1 766.18 768.18 14.89 o 1 -3 1 11693.72 12164.60 164.82 o 2 -3 1 3717.25 3797.71 39.48 o 3 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