#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215067.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_2215067_Fobs loop_ _publ_author_name 'Vr\'abel, Viktor' '\c]pyridine-\kN)dichloridocobalt(II) ; _journal_coeditor_code CI2450 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2427 _journal_page_last m2428 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.217 _cell_angle_gamma 90.000 _cell_length_a 7.7063 _cell_length_b 12.1886 _cell_length_c 20.4444 _exptl_crystal_F_000 948.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file ci2450Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EXP_186 IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.18 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 87721.79 84754.88 436.57 o 4 0 0 17678.62 17451.13 199.24 o 6 0 0 1.04 -7.64 24.98 o 8 0 0 1852.16 1946.14 114.15 o 3 1 0 1060.52 915.91 11.02 o 5 1 0 2043.56 2066.77 35.24 o 7 1 0 575.37 608.74 29.12 o 9 1 0 130.07 110.26 26.34 o 2 2 0 87010.00 86819.67 261.48 o 4 2 0 1446.89 1683.19 17.28 o 6 2 0 2323.43 2358.70 29.35 o 8 2 0 10.92 39.44 24.42 o 1 3 0 2902.25 2640.10 14.12 o 3 3 0 5833.64 5775.73 42.79 o 5 3 0 2595.29 2494.22 27.72 o 7 3 0 1206.52 1317.08 36.08 o 9 3 0 70.47 61.16 26.10 o 0 4 0 10615.00 11185.52 67.28 o 2 4 0 5570.72 5509.96 56.48 o 4 4 0 3103.50 3611.70 28.64 o 6 4 0 0.24 26.70 20.20 o 8 4 0 16.59 10.87 12.40 o 1 5 0 189.22 223.29 4.72 o 3 5 0 20.39 15.95 4.30 o 5 5 0 0.25 44.38 15.41 o 7 5 0 291.07 310.32 20.51 o 9 5 0 23.09 38.48 31.37 o 0 6 0 1269.51 1701.50 17.03 o 2 6 0 2218.45 2094.35 16.19 o 4 6 0 137.80 108.39 6.53 o 6 6 0 3.71 -5.62 12.99 o 8 6 0 64.39 51.53 21.30 o 1 7 0 0.31 6.75 3.19 o 3 7 0 612.17 525.35 10.37 o 5 7 0 1505.11 1542.48 21.54 o 7 7 0 349.64 352.26 18.96 o 0 8 0 324.05 397.96 11.35 o 2 8 0 2532.48 2241.74 15.57 o 4 8 0 226.48 194.38 10.88 o 6 8 0 506.45 473.38 23.42 o 8 8 0 74.21 49.67 21.64 o 1 9 0 737.68 801.25 12.34 o 3 9 0 32.59 24.44 6.42 o 5 9 0 0.06 6.41 10.17 o 7 9 0 7.06 3.19 31.25 o 0 10 0 701.50 707.88 14.70 o 2 10 0 316.53 248.88 10.68 o 4 10 0 1382.71 1366.09 17.01 o 6 10 0 21.55 20.82 22.44 o 1 11 0 1260.81 1170.12 25.86 o 3 11 0 954.45 1014.92 29.53 o 5 11 0 426.29 369.29 26.36 o 0 12 0 2479.01 2642.82 48.68 o 2 12 0 8.04 86.19 15.17 o 4 12 0 540.91 600.15 26.22 o 1 13 0 130.62 94.02 14.16 o 3 13 0 198.85 142.39 18.20 o 0 14 0 5.55 -2.74 10.63 o 2 14 0 516.72 497.43 24.00 o 1 15 0 26.47 25.88 25.33 o -9 1 1 12.48 13.36 21.59 o -7 1 1 258.78 302.30 25.11 o -5 1 1 2227.35 2157.85 17.30 o -3 1 1 8317.51 8131.23 30.20 o 3 1 1 3120.95 2727.61 15.80 o 5 1 1 1051.61 1104.05 16.82 o 7 1 1 644.44 659.70 29.26 o 9 1 1 301.61 243.96 29.28 o -8 2 1 880.16 848.58 34.39 o -6 2 1 1360.29 1310.21 26.61 o -4 2 1 4959.95 4585.71 26.70 o -2 2 1 15870.29 16817.71 336.01 o 2 2 1 55141.02 54435.17 263.13 o 4 2 1 44674.05 45234.79 275.75 o 6 2 1 1379.43 1320.22 22.36 o 8 2 1 433.36 456.72 29.79 o -9 3 1 1.09 6.67 25.77 o -7 3 1 112.20 96.76 16.64 o -5 3 1 1040.91 993.78 17.10 o -3 3 1 2559.65 2350.68 14.51 o -1 3 1 1118.76 1023.47 6.71 o 1 3 1 1182.03 1060.80 6.96 o 3 3 1 35.74 23.03 3.78 o 5 3 1 36.11 253.36 17.16 o 7 3 1 0.05 56.83 20.02 o 9 3 1 32.48 55.40 25.99 o -8 4 1 7.34 10.46 9.42 o -6 4 1 1240.87 1143.92 21.75 o -4 4 1 1614.77 1577.68 15.13 o -2 4 1 8399.43 8071.80 40.54 o 0 4 1 802.10 781.91 6.27 o 2 4 1 21478.04 22348.24 123.53 o 4 4 1 2239.71 2644.26 25.96 o 6 4 1 6371.74 6671.75 105.63 o 8 4 1 66.52 45.72 20.51 o -9 5 1 2.65 -2.48 14.53 o -7 5 1 158.48 162.86 20.54 o -5 5 1 1140.40 1081.62 22.23 o -3 5 1 5671.12 5518.96 28.33 o -1 5 1 9504.65 9057.39 30.86 o 1 5 1 2248.34 1972.83 11.87 o 3 5 1 315.15 244.99 6.27 o 5 5 1 121.98 99.03 16.34 o 7 5 1 254.90 253.75 24.16 o -8 6 1 0.14 2.70 8.26 o -6 6 1 2537.14 2586.74 39.61 o -4 6 1 373.91 338.10 11.82 o -2 6 1 2011.41 1696.87 19.57 o 0 6 1 2570.76 3122.70 16.10 o 2 6 1 13269.45 12278.89 61.92 o 4 6 1 32.64 42.92 6.66 o 6 6 1 139.57 91.13 21.24 o 8 6 1 393.75 329.25 25.69 o -7 7 1 281.21 225.77 20.38 o -5 7 1 319.21 356.94 10.91 o -3 7 1 401.37 367.55 8.86 o -1 7 1 5.44 -0.49 1.96 o 1 7 1 54.92 44.82 5.52 o 3 7 1 420.86 402.17 10.36 o 5 7 1 0.16 79.60 9.38 o 7 7 1 20.52 33.25 15.16 o -8 8 1 159.51 167.42 24.14 o -6 8 1 171.56 154.95 16.96 o -4 8 1 572.84 533.67 14.75 o -2 8 1 332.23 555.99 16.11 o 0 8 1 2245.97 2190.96 14.28 o 2 8 1 686.81 1143.50 35.43 o 4 8 1 1028.41 1105.02 25.68 o 6 8 1 0.24 1.40 10.44 o 8 8 1 98.85 97.41 20.61 o -7 9 1 210.95 166.62 24.93 o -5 9 1 1599.08 1649.27 26.57 o -3 9 1 2180.01 2163.88 19.64 o -1 9 1 3539.95 3508.38 22.61 o 1 9 1 1561.52 1487.96 14.71 o 3 9 1 237.90 162.82 7.61 o 5 9 1 598.24 557.21 20.51 o 7 9 1 39.90 72.38 25.75 o -6 10 1 285.46 235.60 17.72 o -4 10 1 1061.77 1049.87 16.84 o -2 10 1 200.26 181.33 7.68 o 0 10 1 1825.37 2203.42 15.03 o 2 10 1 1011.87 845.00 16.16 o 4 10 1 708.06 672.04 13.07 o 6 10 1 5.49 -4.53 13.39 o -5 11 1 0.25 42.88 20.57 o -3 11 1 445.36 365.31 18.42 o -1 11 1 357.80 314.43 13.51 o 1 11 1 105.83 59.67 7.68 o 3 11 1 27.68 -4.82 11.55 o 5 11 1 60.58 86.38 20.88 o -4 12 1 533.81 493.51 25.40 o -2 12 1 1094.22 1116.66 25.76 o 0 12 1 1346.56 1351.97 27.01 o 2 12 1 26.78 7.08 7.78 o 4 12 1 53.66 60.67 17.11 o -5 13 1 39.53 52.50 30.51 o -3 13 1 137.46 148.65 17.55 o -1 13 1 42.89 67.83 13.73 o 1 13 1 46.48 45.66 14.95 o 3 13 1 245.73 251.01 19.70 o -2 14 1 122.70 70.29 17.85 o 0 14 1 122.02 136.65 17.00 o 2 14 1 2.18 1.16 10.58 o -1 15 1 6.77 9.98 21.16 o 1 15 1 19.84 15.53 18.06 o -8 0 2 458.42 451.62 42.98 o -6 0 2 97.91 134.93 21.29 o -4 0 2 22712.16 21624.97 99.98 o -2 0 2 935.34 665.40 11.51 o 2 0 2 68134.24 66785.98 369.54 o 4 0 2 6009.97 5487.01 134.99 o 6 0 2 517.58 459.97 14.56 o 8 0 2 1380.22 1359.61 58.08 o -9 1 2 56.07 68.74 25.55 o -7 1 2 34.51 38.90 18.10 o -5 1 2 514.79 681.97 12.50 o -3 1 2 3319.26 2963.38 20.67 o 3 1 2 3141.91 2623.92 15.81 o 5 1 2 1351.40 1473.34 19.83 o 7 1 2 18.12 19.91 13.46 o 9 1 2 21.20 42.31 26.00 o -8 2 2 191.84 222.30 26.72 o -6 2 2 837.68 718.70 19.85 o -4 2 2 1757.05 1830.15 13.69 o -2 2 2 4752.25 7012.67 207.07 o 2 2 2 212.83 107.68 4.67 o 4 2 2 8990.36 9215.47 54.91 o 6 2 2 119.53 84.43 14.86 o 8 2 2 62.74 60.40 17.90 o -9 3 2 35.08 42.26 25.16 o -7 3 2 279.55 269.95 24.20 o -5 3 2 493.04 499.24 12.53 o -3 3 2 3778.42 3611.57 24.95 o -1 3 2 9376.89 8481.63 27.76 o 1 3 2 10014.93 9086.11 25.97 o 3 3 2 6029.33 5555.69 36.70 o 5 3 2 672.49 794.15 20.88 o 7 3 2 260.41 275.58 18.44 o 9 3 2 7.73 19.61 28.47 o -8 4 2 27.30 39.47 22.81 o -6 4 2 1386.54 1379.38 21.03 o -4 4 2 2695.22 2768.52 30.39 o -2 4 2 16682.58 18516.83 212.56 o 0 4 2 474.21 659.66 6.17 o 2 4 2 2219.63 2081.43 13.68 o 4 4 2 3947.01 3952.07 33.98 o 6 4 2 6602.08 6842.19 75.50 o 8 4 2 536.52 487.13 25.98 o -9 5 2 1.71 0.15 5.47 o -7 5 2 23.82 29.54 15.72 o -5 5 2 0.01 94.50 11.47 o -3 5 2 1335.46 1310.50 12.69 o -1 5 2 1525.65 1451.99 9.65 o 1 5 2 531.40 499.04 6.59 o 3 5 2 1111.45 1060.47 10.51 o 5 5 2 158.31 412.13 19.06 o 7 5 2 93.46 100.69 21.78 o -8 6 2 5.97 -10.10 10.16 o -6 6 2 188.65 185.70 16.39 o -4 6 2 54.68 47.41 6.75 o -2 6 2 415.07 1701.39 44.72 o 0 6 2 454.66 482.40 6.73 o 2 6 2 734.83 2832.06 103.06 o 4 6 2 16.44 2.54 2.28 o 6 6 2 523.76 496.05 20.05 o 8 6 2 475.11 385.32 25.44 o -7 7 2 10.74 10.55 11.99 o -5 7 2 462.21 500.03 12.31 o -3 7 2 677.92 570.16 10.48 o -1 7 2 4045.41 3791.51 19.24 o 1 7 2 6437.41 6339.72 39.18 o 3 7 2 2852.95 2840.60 21.12 o 5 7 2 1243.42 1297.48 17.75 o 7 7 2 169.53 122.40 23.53 o -8 8 2 30.59 15.26 20.20 o -6 8 2 1204.47 1273.54 25.44 o -4 8 2 621.26 697.87 13.97 o -2 8 2 5056.07 4850.79 42.01 o 0 8 2 8.20 -0.30 2.42 o 2 8 2 2644.30 2502.32 18.06 o 4 8 2 487.74 474.96 14.22 o 6 8 2 1253.61 1235.67 27.12 o 8 8 2 41.97 51.53 21.30 o -7 9 2 2.56 -10.34 11.71 o -5 9 2 239.82 374.67 14.44 o -3 9 2 423.69 346.73 9.25 o -1 9 2 363.71 344.09 9.79 o 1 9 2 53.92 24.42 4.04 o 3 9 2 292.93 251.95 12.41 o 5 9 2 88.12 192.29 15.59 o 7 9 2 34.25 59.39 27.43 o -6 10 2 61.01 45.67 14.37 o -4 10 2 1575.55 1627.15 19.33 o -2 10 2 9.10 52.06 9.98 o 0 10 2 4746.09 5115.80 31.86 o 2 10 2 212.58 198.75 10.87 o 4 10 2 1367.54 1341.56 26.33 o 6 10 2 36.28 24.86 35.41 o -5 11 2 482.09 369.08 26.92 o -3 11 2 1164.80 1150.14 15.09 o -1 11 2 1599.39 1589.41 32.85 o 1 11 2 1059.53 1112.28 15.45 o 3 11 2 69.00 109.23 15.37 o 5 11 2 14.63 6.79 10.34 o -4 12 2 466.20 473.73 25.03 o -2 12 2 129.50 81.55 14.80 o 0 12 2 307.73 359.16 16.33 o 2 12 2 271.88 177.09 13.12 o 4 12 2 524.88 535.36 22.56 o -5 13 2 2.48 -0.33 17.58 o -3 13 2 21.98 7.01 12.37 o -1 13 2 27.29 33.66 13.43 o 1 13 2 22.12 46.94 17.70 o 3 13 2 56.82 54.66 17.24 o -2 14 2 143.65 137.91 26.37 o 0 14 2 47.82 49.93 15.86 o 2 14 2 676.60 674.68 28.07 o -1 15 2 232.28 230.78 26.71 o 1 15 2 78.85 85.77 23.60 o -9 1 3 244.63 232.96 30.60 o -7 1 3 620.07 663.06 30.82 o -5 1 3 758.23 920.07 17.99 o -3 1 3 1832.56 1749.57 16.03 o -1 1 3 6365.95 5973.21 19.85 o 1 1 3 8143.35 7738.17 59.60 o 3 1 3 3011.81 2930.07 17.79 o 5 1 3 1214.64 1184.98 12.41 o 7 1 3 282.30 345.95 22.55 o 9 1 3 13.93 2.27 10.42 o -8 2 3 813.31 894.71 37.19 o -6 2 3 91.86 75.22 7.25 o -4 2 3 2250.77 2075.55 30.48 o -2 2 3 24.14 27.84 4.93 o 0 2 3 41954.66 45167.79 183.89 o 2 2 3 116.46 948.74 113.67 o 4 2 3 0.09 6.20 8.71 o 6 2 3 280.65 238.19 14.51 o 8 2 3 339.03 376.59 29.22 o -9 3 3 18.39 11.51 15.88 o -7 3 3 61.27 58.34 18.83 o -5 3 3 0.15 251.96 18.87 o -3 3 3 128.97 85.84 6.28 o -1 3 3 1547.56 1529.09 10.83 o 1 3 3 3246.53 3230.17 14.27 o 3 3 3 835.21 770.21 9.29 o 5 3 3 990.77 901.94 25.74 o 7 3 3 438.47 405.55 21.51 o 9 3 3 105.82 53.33 26.90 o -8 4 3 125.54 110.09 20.71 o -6 4 3 711.19 707.15 16.97 o -4 4 3 2277.31 2221.12 19.06 o -2 4 3 1631.64 1568.09 17.39 o 0 4 3 15043.41 16858.97 45.27 o 2 4 3 3649.79 3486.57 63.82 o 4 4 3 2465.91 2599.60 26.12 o 6 4 3 21.43 36.56 18.22 o 8 4 3 839.56 845.87 28.27 o -9 5 3 87.38 72.10 25.06 o -7 5 3 233.01 197.88 17.83 o -5 5 3 468.28 417.47 9.03 o -3 5 3 881.17 822.05 9.80 o -1 5 3 2968.05 2703.91 13.50 o 1 5 3 3311.13 3008.01 17.64 o 3 5 3 4125.31 3928.88 25.04 o 5 5 3 1392.83 1405.61 27.54 o 7 5 3 825.60 810.04 31.53 o -8 6 3 10.99 -4.78 20.23 o -6 6 3 2494.78 2505.11 33.32 o -4 6 3 98.88 85.95 8.28 o -2 6 3 23272.32 22676.74 97.74 o 0 6 3 2880.09 3669.94 20.78 o 2 6 3 14322.64 13973.76 61.06 o 4 6 3 4.53 -0.33 2.55 o 6 6 3 3434.05 3646.69 62.51 o 8 6 3 637.11 603.97 33.31 o -7 7 3 36.56 57.99 16.76 o -5 7 3 14.42 135.51 9.83 o -3 7 3 2.76 0.48 2.35 o -1 7 3 446.71 460.48 9.99 o 1 7 3 523.78 535.53 6.80 o 3 7 3 285.81 241.15 7.97 o 5 7 3 33.45 173.66 15.47 o 7 7 3 3.42 6.92 11.14 o -8 8 3 80.98 68.60 23.06 o -6 8 3 0.30 -10.86 14.54 o -4 8 3 2982.22 2942.95 24.29 o -2 8 3 27.13 198.98 16.02 o 0 8 3 5081.18 5689.71 28.38 o 2 8 3 394.69 630.04 29.74 o 4 8 3 4214.10 4095.71 30.12 o 6 8 3 122.42 82.84 18.63 o -7 9 3 29.13 41.46 20.75 o -5 9 3 353.22 322.86 14.16 o -3 9 3 228.55 243.84 9.60 o -1 9 3 876.54 833.56 11.46 o 1 9 3 1712.49 1577.38 13.07 o 3 9 3 835.69 821.85 24.85 o 5 9 3 563.44 600.57 21.04 o 7 9 3 2.29 0.42 31.04 o -6 10 3 83.91 92.70 16.76 o -4 10 3 617.64 704.14 14.99 o -2 10 3 301.58 316.38 9.31 o 0 10 3 1023.07 1345.81 18.22 o 2 10 3 60.95 33.78 7.22 o 4 10 3 4.80 11.03 14.58 o 6 10 3 0.05 -17.71 29.36 o -5 11 3 51.36 92.43 17.18 o -3 11 3 0.88 -2.17 7.76 o -1 11 3 244.32 211.29 14.76 o 1 11 3 296.43 264.36 13.36 o 3 11 3 15.62 0.17 9.74 o 5 11 3 28.37 8.11 14.05 o -4 12 3 645.55 600.15 31.08 o -2 12 3 198.93 231.60 16.65 o 0 12 3 130.21 108.09 12.48 o 2 12 3 45.70 49.49 15.92 o 4 12 3 379.37 378.89 27.25 o -3 13 3 531.74 556.05 26.73 o -1 13 3 682.52 688.12 19.16 o 1 13 3 1189.69 1178.60 31.05 o 3 13 3 913.87 980.99 30.65 o -2 14 3 1.28 80.24 25.94 o 0 14 3 313.46 258.33 21.29 o 2 14 3 15.95 93.83 19.79 o -1 15 3 76.74 46.29 22.82 o 1 15 3 70.63 38.28 20.54 o -8 0 4 863.29 880.92 60.67 o -6 0 4 114.28 82.94 10.88 o -4 0 4 19511.46 19425.30 185.90 o -2 0 4 3240.74 3221.39 24.95 o 2 0 4 945.04 911.77 18.73 o 4 0 4 7115.65 6896.58 51.19 o 6 0 4 691.37 663.62 13.39 o 8 0 4 90.75 105.34 36.05 o -9 1 4 149.78 131.79 26.18 o -7 1 4 646.43 674.80 17.76 o -5 1 4 1472.66 1559.67 16.11 o -3 1 4 858.14 719.82 10.96 o -1 1 4 185.33 171.73 4.88 o 1 1 4 4113.53 4009.73 17.48 o 3 1 4 1414.33 1369.23 17.34 o 5 1 4 912.34 1013.38 14.38 o 7 1 4 68.68 105.88 14.48 o 9 1 4 120.99 101.56 27.14 o -8 2 4 68.57 86.15 23.38 o -6 2 4 1193.22 1107.03 37.09 o -4 2 4 1087.18 1064.72 43.49 o -2 2 4 7903.19 7726.46 32.78 o 0 2 4 15492.30 17237.66 68.04 o 2 2 4 177.28 190.30 11.85 o 4 2 4 3404.16 3304.22 21.90 o 6 2 4 384.38 341.72 15.10 o 8 2 4 201.47 166.92 26.01 o -9 3 4 149.79 128.75 24.93 o -7 3 4 1221.42 1411.98 34.15 o -5 3 4 2166.45 2133.06 16.97 o -3 3 4 2635.76 2709.59 18.35 o -1 3 4 1538.26 1402.80 10.91 o 1 3 4 1917.63 1761.28 9.52 o 3 3 4 3661.92 3652.15 18.69 o 5 3 4 500.63 535.95 15.47 o 7 3 4 377.68 413.85 21.85 o 9 3 4 47.09 61.85 26.72 o -8 4 4 0.37 6.63 10.70 o -6 4 4 1266.59 1246.74 20.54 o -4 4 4 700.72 683.45 15.73 o -2 4 4 7328.25 6964.12 49.65 o 0 4 4 1996.14 1945.22 10.27 o 2 4 4 19441.42 19162.76 85.04 o 4 4 4 2208.38 2168.63 25.17 o 6 4 4 657.37 562.07 22.44 o 8 4 4 7.66 0.57 6.58 o -9 5 4 3.54 4.98 10.69 o -7 5 4 150.66 161.40 18.56 o -5 5 4 2.39 10.40 5.03 o -3 5 4 13.17 8.35 5.18 o -1 5 4 65.81 77.67 3.91 o 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