#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011702.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_2011702_Fobs loop_ _publ_author_name 'Chun, Hyungphil' 'Bernal, Ivan' _publ_section_title ; Conformational isomers of neutral trans-dinitrocobalt(III) complexes ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 33 _journal_page_last 35 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 728.00 _[local]_cod_data_source_file da1150IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'H. Chun and I. Bernal; DA1150; Compound (II)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 42252.18 38403.79 175.47 o 2 0 0 3294.86 3434.54 24.38 o 3 0 0 36.78 50.77 2.82 o 4 0 0 18.72 11.18 8.71 o 5 0 0 768.79 811.43 17.42 o 6 0 0 728.65 766.72 16.90 o 7 0 0 1826.81 1810.90 36.78 o 8 0 0 1450.40 1726.42 36.52 o 9 0 0 626.12 699.49 17.60 o 1 1 0 2308.94 2252.94 39.33 o 2 1 0 7.14 2.95 5.23 o 3 1 0 1244.23 1299.42 19.63 o 4 1 0 151.46 199.99 4.91 o 5 1 0 981.18 866.01 32.08 o 6 1 0 4808.16 4728.36 54.22 o 7 1 0 1424.00 1422.21 46.77 o 8 1 0 640.52 813.93 526.71 o 9 1 0 88.69 196.27 91.65 o 0 2 0 38412.66 27038.21 228.71 o 1 2 0 9142.18 9063.82 85.31 o 2 2 0 1057.57 1096.79 15.61 o 3 2 0 630.40 646.09 13.52 o 4 2 0 17.83 8.83 4.60 o 5 2 0 50.80 59.10 6.34 o 6 2 0 832.30 816.17 17.62 o 7 2 0 906.04 875.71 19.16 o 8 2 0 686.92 964.05 624.12 o 9 2 0 660.46 947.41 604.19 o 1 3 0 1545.03 1551.09 16.99 o 2 3 0 3320.83 3513.61 28.84 o 3 3 0 6187.69 6368.99 44.66 o 4 3 0 5792.31 5508.22 47.47 o 5 3 0 551.47 521.40 10.10 o 6 3 0 431.28 430.62 16.32 o 7 3 0 942.81 835.07 40.70 o 8 3 0 107.36 91.23 15.84 o 9 3 0 61.75 141.26 59.44 o 0 4 0 694.04 739.53 18.66 o 1 4 0 1004.48 1032.90 15.99 o 2 4 0 1342.28 1302.78 20.42 o 3 4 0 1055.35 1051.27 20.35 o 4 4 0 145.61 133.92 8.23 o 5 4 0 20.18 13.52 12.78 o 6 4 0 296.44 292.28 11.97 o 7 4 0 36.50 42.49 16.68 o 8 4 0 362.66 304.18 10.36 o 9 4 0 348.03 711.88 359.51 o 1 5 0 2797.55 2835.72 28.53 o 2 5 0 7089.46 7278.32 48.47 o 3 5 0 2658.54 2790.74 33.56 o 4 5 0 3772.09 3726.70 53.81 o 5 5 0 1775.13 1693.41 54.87 o 6 5 0 559.51 492.85 10.87 o 7 5 0 121.34 102.69 7.59 o 8 5 0 32.48 36.85 20.19 o 0 6 0 367.01 357.18 11.44 o 1 6 0 229.75 218.86 4.57 o 2 6 0 7.47 14.24 8.18 o 3 6 0 227.96 209.49 5.47 o 4 6 0 304.10 317.30 7.17 o 5 6 0 686.56 766.02 30.23 o 6 6 0 597.76 551.56 23.80 o 7 6 0 78.36 90.68 8.15 o 8 6 0 71.00 41.30 21.71 o 1 7 0 4676.81 4978.52 44.79 o 2 7 0 491.77 548.63 11.41 o 3 7 0 245.75 237.32 5.97 o 4 7 0 571.29 570.04 12.89 o 5 7 0 116.61 113.14 6.72 o 6 7 0 170.16 162.66 10.30 o 7 7 0 12.19 7.83 18.88 o 8 7 0 0.28 19.33 19.57 o 0 8 0 728.42 771.83 23.14 o 1 8 0 289.91 307.02 13.07 o 2 8 0 156.93 136.49 5.26 o 3 8 0 184.66 192.70 6.19 o 4 8 0 21.49 9.28 7.64 o 5 8 0 8.58 7.13 15.34 o 6 8 0 255.56 269.17 9.12 o 7 8 0 74.54 67.02 19.10 o 8 8 0 51.12 49.19 25.43 o 1 9 0 302.92 300.69 8.40 o 2 9 0 859.18 899.25 19.34 o 3 9 0 20.81 19.47 13.81 o 4 9 0 0.51 6.07 15.14 o 5 9 0 149.93 141.43 7.75 o 6 9 0 54.88 63.59 14.56 o 7 9 0 7.63 24.28 20.51 o 0 10 0 59.56 73.65 7.83 o 1 10 0 93.65 102.49 5.94 o 2 10 0 91.00 101.78 6.32 o 3 10 0 8.39 16.80 7.65 o 4 10 0 435.78 452.47 11.48 o 5 10 0 179.47 166.58 8.86 o 6 10 0 6.94 25.43 18.79 o 7 10 0 54.17 56.93 13.07 o 1 11 0 704.20 705.09 15.52 o 2 11 0 425.83 434.48 9.83 o 3 11 0 106.25 98.26 12.85 o 4 11 0 250.02 238.32 9.18 o 5 11 0 301.89 302.39 10.05 o 6 11 0 219.91 212.36 10.55 o 0 12 0 411.90 428.81 13.64 o 1 12 0 155.07 165.66 8.02 o 2 12 0 35.17 21.25 17.48 o 3 12 0 81.58 97.83 9.81 o 4 12 0 48.29 29.10 19.35 o 5 12 0 3.42 8.71 20.63 o 6 12 0 39.43 40.13 13.99 o 1 13 0 49.64 22.13 20.01 o 2 13 0 175.22 165.92 8.64 o 3 13 0 803.63 786.69 40.83 o 4 13 0 593.49 602.75 13.66 o 5 13 0 398.98 404.17 13.02 o 0 14 0 658.63 721.93 22.18 o 1 14 0 531.57 525.93 19.58 o 2 14 0 284.94 296.98 11.10 o 3 14 0 177.24 166.72 10.76 o 4 14 0 118.98 103.00 10.33 o 1 15 0 1.72 10.28 21.84 o 2 15 0 198.65 185.07 11.14 o -9 1 1 85.84 66.35 13.55 o -8 1 1 25.16 7.66 28.86 o -7 1 1 12.62 40.65 9.33 o -6 1 1 1.54 5.28 17.42 o -5 1 1 201.19 226.77 8.45 o -4 1 1 419.46 466.74 13.73 o -3 1 1 55.18 52.36 4.05 o -2 1 1 1874.53 1901.36 27.28 o -1 1 1 2863.89 2913.86 25.26 o 0 1 1 3087.87 3041.90 20.59 o 1 1 1 501.67 540.83 11.88 o 2 1 1 2133.27 2215.78 29.22 o 3 1 1 1046.65 1118.36 25.96 o 4 1 1 516.65 487.15 15.05 o 5 1 1 119.74 137.54 7.22 o 6 1 1 159.69 147.13 9.06 o 7 1 1 29.99 28.16 9.50 o 8 1 1 10.76 7.66 38.01 o 9 1 1 89.79 158.84 20.06 o -9 2 1 61.21 51.83 13.64 o -8 2 1 291.53 270.15 14.26 o -7 2 1 17.32 51.74 9.50 o -6 2 1 253.87 257.92 10.38 o -5 2 1 183.22 157.52 7.92 o -4 2 1 59.65 44.61 5.72 o -3 2 1 390.16 403.56 11.88 o -2 2 1 11682.57 12042.73 70.57 o -1 2 1 9.20 11.18 2.02 o 0 2 1 1602.49 1462.69 18.74 o 1 2 1 3276.12 3272.36 30.80 o 2 2 1 261.41 236.36 7.22 o 3 2 1 1537.81 1659.55 32.21 o 4 2 1 339.58 350.76 9.06 o 5 2 1 1141.01 1134.20 34.23 o 6 2 1 664.99 635.25 18.83 o 7 2 1 12.65 19.27 23.41 o 8 2 1 11.60 57.11 38.54 o 9 2 1 103.61 257.22 20.86 o -9 3 1 40.55 9.24 31.77 o -8 3 1 102.14 106.83 12.14 o -7 3 1 312.52 350.23 13.20 o -6 3 1 328.71 360.26 11.97 o -5 3 1 54.59 54.21 7.13 o -4 3 1 402.35 462.43 13.82 o -3 3 1 6624.03 6891.97 66.70 o -2 3 1 5679.47 5899.09 53.41 o -1 3 1 223.45 204.33 6.07 o 0 3 1 1574.32 1605.25 23.41 o 1 3 1 2502.04 2619.77 31.59 o 2 3 1 5257.12 5607.47 52.01 o 3 3 1 16.17 22.35 4.05 o 4 3 1 948.66 924.33 27.19 o 5 3 1 113.27 121.52 7.57 o 6 3 1 342.25 346.45 11.79 o 7 3 1 52.27 61.51 10.03 o 8 3 1 292.32 248.33 13.64 o 9 3 1 396.23 945.27 28.78 o -9 4 1 162.59 167.90 15.22 o -8 4 1 672.01 605.60 18.04 o -7 4 1 246.21 247.10 12.32 o -6 4 1 757.87 725.19 22.53 o -5 4 1 3230.67 3241.92 61.42 o -4 4 1 1187.15 1243.76 35.29 o -3 4 1 3.96 3.17 12.32 o -2 4 1 52.84 56.93 4.22 o -1 4 1 105.15 117.39 4.22 o 0 4 1 758.32 770.95 19.27 o 1 4 1 112.16 153.12 5.02 o 2 4 1 6555.65 6912.91 62.48 o 3 4 1 4838.42 4929.62 58.96 o 4 4 1 611.82 654.17 19.62 o 5 4 1 478.00 452.75 13.29 o 6 4 1 63.48 51.65 8.62 o 7 4 1 103.67 79.99 10.38 o 8 4 1 13.13 22.88 10.91 o 9 4 1 26.20 13.64 47.08 o -8 5 1 12.79 27.72 26.31 o -7 5 1 97.97 93.63 10.38 o -6 5 1 283.47 283.26 12.06 o -5 5 1 188.37 178.19 9.15 o -4 5 1 4995.80 5182.17 71.54 o -3 5 1 4099.35 4060.56 57.46 o -2 5 1 1951.34 2054.65 37.75 o -1 5 1 249.88 284.85 8.62 o 0 5 1 78.38 92.31 4.22 o 1 5 1 3547.61 3664.39 45.76 o 2 5 1 3138.00 3532.84 48.57 o 3 5 1 156.38 147.66 6.51 o 4 5 1 234.84 244.63 8.62 o 5 5 1 539.18 486.71 15.05 o 6 5 1 35.04 16.37 23.58 o 7 5 1 210.27 185.41 11.44 o 8 5 1 616.50 564.68 18.39 o -8 6 1 226.10 237.24 14.61 o -7 6 1 903.77 774.29 22.44 o -6 6 1 279.33 250.70 11.79 o -5 6 1 1776.29 1824.28 51.13 o -4 6 1 4811.46 4790.41 72.16 o -3 6 1 1398.76 1412.01 37.40 o -2 6 1 82.13 82.19 5.46 o -1 6 1 2336.79 2408.93 41.36 o 0 6 1 670.37 711.46 21.47 o 1 6 1 2627.33 2807.39 44.44 o 2 6 1 6464.68 6413.26 69.52 o 3 6 1 2775.80 2744.82 50.51 o 4 6 1 5801.23 5567.78 76.91 o 5 6 1 2765.86 2638.96 60.01 o 6 6 1 93.06 80.78 9.77 o 7 6 1 0.69 12.14 9.50 o 8 6 1 64.37 39.51 32.30 o -8 7 1 0.85 9.06 30.27 o -7 7 1 0.65 7.83 27.46 o -6 7 1 0.53 6.78 24.46 o -5 7 1 654.18 638.25 20.06 o -4 7 1 5207.51 5134.48 78.23 o -3 7 1 1751.29 1839.85 44.79 o -2 7 1 922.35 923.53 28.25 o -1 7 1 3175.41 3183.66 51.83 o 0 7 1 632.34 611.93 18.66 o 1 7 1 3037.64 3225.55 51.65 o 2 7 1 577.46 583.07 17.95 o 3 7 1 219.16 241.99 8.71 o 4 7 1 146.16 123.90 8.71 o 5 7 1 162.94 137.45 10.30 o 6 7 1 206.55 190.16 11.35 o 7 7 1 1172.47 1059.31 31.50 o 8 7 1 827.81 740.59 22.79 o -8 8 1 335.62 320.05 17.42 o -7 8 1 1035.41 1018.84 29.74 o -6 8 1 601.44 578.06 16.90 o -5 8 1 471.55 453.54 14.96 o -4 8 1 2008.12 2015.76 53.94 o -3 8 1 1296.79 1299.28 38.45 o -2 8 1 77.22 66.09 6.86 o -1 8 1 1187.04 1225.10 35.73 o 0 8 1 1017.29 1010.48 30.54 o 1 8 1 1096.12 1097.33 31.42 o 2 8 1 4245.86 4045.51 64.50 o 3 8 1 2267.49 2225.46 51.48 o 4 8 1 1960.06 1827.97 52.09 o 5 8 1 1842.68 1684.80 48.84 o 6 8 1 498.52 491.29 17.51 o 7 8 1 7.66 15.58 26.58 o 8 8 1 0.26 17.78 30.01 o -7 9 1 86.75 73.92 14.08 o -6 9 1 10.77 19.36 24.29 o -5 9 1 91.82 101.99 10.56 o -4 9 1 1453.58 1458.65 44.97 o -3 9 1 3691.00 3662.28 69.25 o -2 9 1 2161.02 2140.19 51.30 o -1 9 1 1951.41 1874.26 47.78 o 0 9 1 1876.61 1865.02 46.37 o 1 9 1 1332.46 1221.05 36.17 o 2 9 1 534.56 501.94 16.37 o 3 9 1 14.83 29.57 8.18 o 4 9 1 283.99 243.23 11.35 o 5 9 1 642.83 561.86 15.58 o 6 9 1 956.01 884.64 25.70 o 7 9 1 1133.55 1051.92 33.53 o -7 10 1 646.97 634.81 20.24 o -6 10 1 977.23 952.66 29.04 o -5 10 1 704.78 718.94 23.23 o -4 10 1 517.26 544.35 16.72 o -3 10 1 264.11 235.57 11.18 o -2 10 1 8.94 10.65 18.48 o -1 10 1 87.37 71.37 8.18 o 0 10 1 300.26 317.85 10.30 o 1 10 1 292.65 270.15 9.94 o 2 10 1 573.99 549.37 17.86 o 3 10 1 400.36 423.00 12.67 o 4 10 1 145.54 149.95 11.09 o 5 10 1 771.68 738.56 22.18 o 6 10 1 505.52 492.35 17.78 o 7 10 1 47.82 36.96 13.82 o -6 11 1 1.49 8.89 30.45 o -5 11 1 42.76 40.21 28.16 o -4 11 1 131.78 112.11 11.26 o -3 11 1 578.05 568.20 17.60 o -2 11 1 2239.75 2235.31 60.63 o -1 11 1 2847.16 2888.34 64.68 o 0 11 1 1611.90 1605.16 45.76 o 1 11 1 643.00 676.26 19.80 o 2 11 1 285.49 288.10 11.62 o 3 11 1 54.89 58.08 9.50 o 4 11 1 225.57 219.47 12.76 o 5 11 1 344.22 293.12 15.05 o 6 11 1 911.42 891.59 27.02 o -5 12 1 420.30 465.68 17.78 o -4 12 1 143.87 117.04 12.58 o -3 12 1 48.88 53.06 10.38 o -2 12 1 4.89 11.79 23.41 o -1 12 1 220.45 235.48 11.35 o 0 12 1 640.42 628.65 17.25 o 1 12 1 483.97 504.05 14.26 o 2 12 1 70.55 73.48 10.12 o 3 12 1 150.15 170.80 11.97 o 4 12 1 609.31 580.17 16.98 o 5 12 1 737.33 712.34 23.76 o -5 13 1 13.93 9.42 33.18 o -4 13 1 62.42 62.13 13.11 o -3 13 1 226.92 228.97 13.46 o -2 13 1 963.77 975.36 30.27 o -1 13 1 637.53 671.86 20.15 o 0 13 1 165.63 161.74 11.97 o 1 13 1 44.31 30.01 10.82 o 2 13 1 2.44 16.28 25.43 o 3 13 1 15.25 8.18 30.10 o 4 13 1 23.62 11.00 30.45 o 5 13 1 96.43 27.72 34.06 o -4 14 1 14.49 29.74 32.38 o -3 14 1 8.68 29.92 29.57 o -2 14 1 98.87 104.54 12.85 o -1 14 1 32.02 29.57 28.25 o 0 14 1 149.19 161.74 13.20 o 1 14 1 89.30 85.01 12.94 o 2 14 1 299.38 302.36 15.75 o 3 14 1 438.45 442.28 17.95 o 4 14 1 187.56 186.38 15.93 o -2 15 1 80.44 93.72 13.73 o -1 15 1 0.49 9.15 28.60 o 0 15 1 5.36 15.22 28.07 o 1 15 1 0.82 9.15 30.18 o 2 15 1 1.05 9.42 33.88 o -9 0 2 50.38 50.77 13.11 o -8 0 2 91.19 74.18 11.35 o -7 0 2 244.96 238.56 11.79 o -6 0 2 1552.97 1573.84 46.37 o -5 0 2 981.81 886.22 25.78 o -4 0 2 3621.30 4318.57 56.41 o -3 0 2 1196.56 1165.35 26.14 o -2 0 2 17995.10 17888.75 81.49 o -1 0 2 4460.98 4832.91 34.32 o 0 0 2 6357.79 5928.92 32.91 o 1 0 2 792.75 706.53 14.61 o 2 0 2 176.83 192.01 5.98 o 3 0 2 1571.96 1579.29 30.71 o 4 0 2 8697.46 8646.11 80.87 o 5 0 2 4890.65 4739.55 69.43 o 6 0 2 3544.46 3503.45 67.41 o 7 0 2 1255.37 1198.35 36.34 o 8 0 2 561.17 1338.79 39.33 o 9 0 2 123.29 251.23 20.77 o -9 1 2 462.87 509.33 18.66 o -8 1 2 2203.47 2103.40 59.22 o -7 1 2 2842.83 2667.82 65.21 o -6 1 2 2612.09 2719.04 59.93 o -5 1 2 5.94 4.40 15.49 o -4 1 2 79.30 118.18 5.90 o -3 1 2 357.11 392.91 11.18 o -2 1 2 4309.15 4463.15 42.06 o -1 1 2 5143.22 5572.09 38.28 o 0 1 2 32585.37 26039.17 228.97 o 1 1 2 19341.16 17843.26 68.81 o 2 1 2 493.23 575.94 17.07 o 3 1 2 2335.01 2268.05 36.52 o 4 1 2 3531.34 3676.80 52.71 o 5 1 2 1089.65 985.84 28.95 o 6 1 2 4.88 5.46 19.80 o 7 1 2 178.99 154.17 10.47 o 8 1 2 51.95 185.94 17.16 o 9 1 2 314.31 871.97 28.07 o -9 2 2 12.71 9.42 13.11 o -8 2 2 110.41 127.77 12.23 o -7 2 2 386.21 381.73 13.29 o -6 2 2 686.84 731.26 20.59 o -5 2 2 1477.02 1464.63 40.21 o -4 2 2 1423.94 1151.01 32.38 o -3 2 2 6361.55 6566.20 63.36 o -2 2 2 11946.43 12060.50 72.60 o -1 2 2 2304.16 2357.10 28.07 o 0 2 2 960.22 901.80 16.63 o 1 2 2 2122.93 2164.92 27.10 o 2 2 2 1839.46 2069.00 30.89 o 3 2 2 763.40 797.26 23.50 o 4 2 2 4658.94 4885.89 62.04 o 5 2 2 1331.40 1304.83 38.54 o 6 2 2 815.32 766.99 23.67 o 7 2 2 1243.16 1100.41 32.65 o 8 2 2 426.33 1113.26 31.77 o 9 2 2 135.40 368.01 21.21 o -9 3 2 400.06 380.33 17.78 o -8 3 2 468.13 477.47 15.58 o -7 3 2 1014.91 920.01 26.40 o -6 3 2 1386.69 1456.62 43.29 o -5 3 2 943.98 976.77 28.51 o -4 3 2 60.20 57.64 5.90 o -3 3 2 323.73 347.33 11.09 o -2 3 2 1193.97 1343.37 27.02 o -1 3 2 61.47 63.62 3.43 o 0 3 2 210.19 210.84 6.25 o 1 3 2 20213.10 20460.74 90.55 o 2 3 2 19700.39 19845.03 100.05 o 3 3 2 5792.04 5981.19 63.01 o 4 3 2 1161.54 1207.59 33.88 o 5 3 2 454.00 463.22 14.34 o 6 3 2 4.16 21.38 19.54 o 7 3 2 191.19 184.35 11.53 o 8 3 2 177.40 168.43 13.29 o 9 3 2 424.21 1093.02 34.58 o -9 4 2 25.04 9.42 33.09 o -8 4 2 6.75 8.10 25.78 o -7 4 2 244.52 249.30 12.76 o -6 4 2 1565.94 1561.34 45.85 o -5 4 2 1463.91 1651.19 45.67 o -4 4 2 3326.72 3491.83 57.20 o -3 4 2 4960.53 5264.10 62.21 o -2 4 2 1625.35 1769.37 33.35 o -1 4 2 563.44 569.43 16.81 o 0 4 2 28.09 22.88 3.34 o 1 4 2 3603.14 3531.34 42.41 o 2 4 2 405.51 444.92 13.64 o 3 4 2 455.86 535.82 16.02 o 4 4 2 1415.79 1408.84 38.19 o 5 4 2 1428.64 1368.19 38.63 o 6 4 2 21.45 23.32 8.10 o 7 4 2 312.94 309.05 12.94 o 8 4 2 243.88 237.15 14.34 o -8 5 2 34.56 26.14 28.51 o -7 5 2 5.95 8.98 23.76 o -6 5 2 32.92 29.30 9.15 o -5 5 2 398.29 362.81 11.62 o -4 5 2 305.41 309.84 9.24 o -3 5 2 11.40 6.07 13.20 o -2 5 2 157.49 148.63 5.63 o -1 5 2 1065.87 1054.91 26.66 o 0 5 2 1606.42 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