#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011701.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_2011701_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 _cod_data_source_file da1150Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'H. Chun and I. Bernal; DA1150; Compound (I)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.73 _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 3419.61 3915.70 18.64 o 2 0 0 38.60 43.53 4.30 o 3 0 0 3398.67 3587.70 32.14 o 4 0 0 806.43 867.84 18.73 o 5 0 0 2749.53 2662.75 38.64 o 6 0 0 1117.57 1118.99 23.96 o 7 0 0 120.77 120.81 9.20 o 8 0 0 1718.69 1671.65 34.84 o 1 1 0 12037.99 12215.34 163.87 o 2 1 0 92.14 92.95 3.48 o 3 1 0 260.78 273.67 5.94 o 4 1 0 746.39 758.95 54.41 o 5 1 0 90.77 80.03 11.39 o 6 1 0 1.58 10.65 18.43 o 7 1 0 14.06 29.17 19.99 o 8 1 0 184.54 190.30 11.47 o 0 2 0 15443.84 13369.66 128.15 o 1 2 0 0.58 1.57 4.86 o 2 2 0 11.66 19.82 3.15 o 3 2 0 3596.63 3999.41 71.92 o 4 2 0 10.15 15.70 13.03 o 5 2 0 809.80 833.12 25.56 o 6 2 0 24.91 5.57 19.38 o 7 2 0 99.71 96.04 27.59 o 8 2 0 543.31 537.10 36.99 o 1 3 0 10662.10 10801.58 71.54 o 2 3 0 6489.44 6737.38 61.80 o 3 3 0 1984.96 2048.75 61.84 o 4 3 0 8486.30 8811.13 59.36 o 5 3 0 236.65 228.03 7.64 o 6 3 0 1367.71 1380.97 48.34 o 7 3 0 729.43 756.77 49.44 o 8 3 0 95.39 86.39 11.02 o 0 4 0 5209.82 5436.85 37.46 o 1 4 0 176.93 207.02 6.16 o 2 4 0 101.66 113.12 3.78 o 3 4 0 24.19 15.91 8.82 o 4 4 0 1089.27 1205.97 24.73 o 5 4 0 428.16 470.73 19.61 o 6 4 0 739.55 733.78 24.21 o 7 4 0 2.71 6.92 22.39 o 8 4 0 303.18 320.90 12.46 o 1 5 0 6298.34 6442.73 36.57 o 2 5 0 4585.90 4885.73 34.93 o 3 5 0 0.72 3.65 9.92 o 4 5 0 326.57 303.88 15.69 o 5 5 0 17.68 8.77 15.11 o 6 5 0 1404.94 1346.06 27.67 o 7 5 0 14.19 19.27 21.31 o 8 5 0 9.28 11.70 13.49 o 0 6 0 26821.42 24408.88 96.43 o 1 6 0 928.45 1011.83 25.69 o 2 6 0 11372.42 11189.32 54.58 o 3 6 0 8592.28 9194.17 56.31 o 4 6 0 73.25 83.67 12.15 o 5 6 0 1508.25 1500.44 30.61 o 6 6 0 164.17 182.88 11.56 o 7 6 0 138.32 149.81 10.63 o 8 6 0 771.59 797.96 16.91 o 1 7 0 752.77 733.90 17.29 o 2 7 0 2297.95 2433.82 28.07 o 3 7 0 119.64 136.63 5.37 o 4 7 0 1292.53 1302.63 26.57 o 5 7 0 12.78 8.90 15.47 o 6 7 0 39.08 44.84 7.75 o 7 7 0 219.95 206.71 10.14 o 8 7 0 80.59 63.48 13.96 o 0 8 0 3948.51 3750.35 45.47 o 1 8 0 454.24 510.20 10.76 o 2 8 0 10577.04 11064.44 184.42 o 3 8 0 2453.71 2361.60 36.91 o 4 8 0 233.28 237.87 7.01 o 5 8 0 508.43 501.53 12.44 o 6 8 0 343.74 331.86 9.66 o 7 8 0 1.12 9.12 20.19 o 8 8 0 215.24 181.00 17.42 o 1 9 0 3662.96 3666.90 38.68 o 2 9 0 3123.94 3106.22 34.63 o 3 9 0 1021.15 1137.28 23.29 o 4 9 0 1162.64 1185.15 25.50 o 5 9 0 1.27 5.48 9.11 o 6 9 0 696.87 698.01 15.63 o 7 9 0 796.98 808.96 17.53 o 8 9 0 99.02 84.99 11.66 o 0 10 0 2364.66 2296.86 40.75 o 1 10 0 566.86 552.63 18.01 o 2 10 0 3.35 3.63 11.45 o 3 10 0 46.02 50.14 5.40 o 4 10 0 278.93 288.76 7.52 o 5 10 0 156.81 151.88 18.39 o 6 10 0 16.57 26.53 13.41 o 7 10 0 87.46 79.78 42.39 o 1 11 0 1970.20 1919.45 34.04 o 2 11 0 1651.50 1646.17 43.83 o 3 11 0 221.58 197.62 9.07 o 4 11 0 220.75 217.73 7.22 o 5 11 0 25.86 14.17 17.65 o 6 11 0 212.31 208.34 9.42 o 7 11 0 291.99 279.41 11.87 o 0 12 0 3682.95 3607.53 55.68 o 1 12 0 44.94 16.15 10.71 o 2 12 0 2582.74 2649.96 36.99 o 3 12 0 1582.79 1505.55 31.32 o 4 12 0 17.37 16.67 8.30 o 5 12 0 6.16 18.35 9.08 o 6 12 0 71.79 71.72 18.18 o 7 12 0 361.74 345.58 12.70 o 1 13 0 1255.80 1224.87 24.49 o 2 13 0 881.10 873.81 18.31 o 3 13 0 1.67 5.15 14.90 o 4 13 0 137.95 130.58 7.66 o 5 13 0 17.56 18.42 9.62 o 6 13 0 135.81 130.70 9.43 o 7 13 0 327.84 307.98 25.94 o 0 14 0 1868.69 1955.78 47.58 o 1 14 0 399.99 380.21 16.87 o 2 14 0 1056.39 960.74 20.92 o 3 14 0 149.60 162.41 7.28 o 4 14 0 24.34 31.50 9.28 o 5 14 0 55.21 62.44 14.34 o 6 14 0 160.09 158.42 9.57 o 7 14 0 146.41 140.31 11.33 o 1 15 0 2139.61 2132.58 64.96 o 2 15 0 732.81 656.85 14.20 o 3 15 0 223.10 237.03 8.20 o 4 15 0 204.85 217.76 8.68 o 5 15 0 4.91 14.01 18.98 o 6 15 0 579.80 611.72 16.20 o 0 16 0 482.19 485.34 14.68 o 1 16 0 1232.14 1173.62 24.85 o 2 16 0 634.21 615.01 11.88 o 3 16 0 671.85 678.37 14.53 o 4 16 0 34.02 34.37 10.12 o 5 16 0 3.76 18.93 19.97 o 6 16 0 1.63 15.50 12.24 o 1 17 0 7.53 5.91 17.05 o 2 17 0 403.44 350.13 9.54 o 3 17 0 351.49 349.15 11.94 o 4 17 0 216.25 226.42 9.27 o 5 17 0 51.92 41.52 12.45 o 6 17 0 70.24 77.01 18.94 o 0 18 0 860.08 878.72 26.74 o 1 18 0 33.07 23.41 9.59 o 2 18 0 172.63 176.19 8.56 o 3 18 0 345.39 338.27 13.75 o 4 18 0 125.43 127.17 16.58 o 5 18 0 337.60 318.79 11.81 o 1 19 0 211.40 217.11 8.71 o 2 19 0 258.96 250.59 9.91 o 3 19 0 14.77 21.05 19.56 o 4 19 0 146.38 149.74 10.05 o 5 19 0 40.90 29.96 25.02 o 0 20 0 310.76 290.80 14.17 o 1 20 0 3.14 9.43 10.19 o 2 20 0 135.62 131.89 9.13 o 3 20 0 19.79 7.93 21.61 o 4 20 0 51.88 26.27 24.08 o 1 21 0 754.21 761.24 15.83 o 2 21 0 311.67 315.28 11.24 o 3 21 0 186.97 183.81 10.71 o 4 21 0 349.00 372.14 12.65 o 0 22 0 414.57 420.97 17.13 o 1 22 0 184.19 171.82 10.91 o 2 22 0 7.00 8.52 22.09 o 3 22 0 44.84 44.08 28.60 o 1 23 0 18.13 39.13 22.06 o 2 23 0 1.64 9.03 23.33 o -8 1 1 15.73 45.39 30.96 o -7 1 1 666.40 639.47 18.05 o -6 1 1 209.61 198.59 12.40 o -5 1 1 296.13 296.37 11.05 o -4 1 1 4953.34 5522.06 66.39 o -3 1 1 114.54 112.37 6.16 o -2 1 1 5302.06 5461.23 46.48 o -1 1 1 24672.22 22755.71 70.78 o 0 1 1 0.28 0.67 5.48 o 1 1 1 19127.65 17110.48 62.34 o 2 1 1 8.90 10.46 11.14 o 3 1 1 221.33 237.73 6.75 o 4 1 1 132.76 121.40 7.68 o 5 1 1 23.46 16.96 8.52 o 6 1 1 984.81 951.70 28.77 o 7 1 1 840.38 903.70 27.08 o 8 1 1 109.57 99.89 15.10 o -8 2 1 629.07 632.97 19.99 o -7 2 1 23.00 43.70 30.54 o -6 2 1 366.17 376.34 13.84 o -5 2 1 5234.64 5073.33 74.32 o -4 2 1 789.66 802.54 24.38 o -3 2 1 1623.48 1606.78 32.82 o -2 2 1 1903.04 1953.76 29.61 o -1 2 1 1846.46 1921.87 22.78 o 0 2 1 31102.54 25829.89 212.85 o 1 2 1 834.90 912.30 16.79 o 2 2 1 1528.47 1594.29 27.42 o 3 2 1 419.91 429.41 12.40 o 4 2 1 1152.11 1207.65 35.52 o 5 2 1 847.31 845.32 25.65 o 6 2 1 592.25 595.35 19.15 o 7 2 1 395.81 374.91 15.35 o 8 2 1 392.81 408.32 18.14 o -8 3 1 78.26 81.07 15.10 o -7 3 1 159.46 140.89 14.00 o -6 3 1 362.58 349.52 14.17 o -5 3 1 681.93 722.65 21.34 o -4 3 1 154.26 178.76 8.44 o -3 3 1 1647.67 1859.78 35.43 o -2 3 1 29.92 30.03 4.81 o -1 3 1 165.37 161.13 5.06 o 0 3 1 82.20 79.89 3.29 o 1 3 1 92.05 94.06 3.80 o 2 3 1 233.55 247.44 7.34 o 3 3 1 1550.68 1701.60 34.00 o 4 3 1 171.25 169.49 7.76 o 5 3 1 9.16 17.04 20.92 o 6 3 1 132.04 122.58 11.39 o 7 3 1 41.21 36.70 30.96 o 8 3 1 1.44 8.27 31.13 o -8 4 1 581.44 601.84 20.08 o -7 4 1 59.23 81.16 12.82 o -6 4 1 1.93 11.81 26.15 o -5 4 1 5226.94 5253.11 74.75 o -4 4 1 419.02 429.15 12.32 o -3 4 1 6051.84 6366.70 63.02 o -2 4 1 3885.15 3959.49 43.28 o -1 4 1 339.62 371.28 10.80 o 0 4 1 443.19 463.57 13.75 o 1 4 1 1159.11 1193.73 21.85 o 2 4 1 5.40 11.05 11.56 o 3 4 1 227.84 223.14 7.26 o 4 4 1 1.56 6.92 18.31 o 5 4 1 1039.96 1013.54 30.20 o 6 4 1 6.86 15.44 25.14 o 7 4 1 1397.41 1400.85 43.03 o 8 4 1 236.25 273.50 16.20 o -8 5 1 24.92 36.28 14.76 o -7 5 1 168.87 172.44 13.75 o -6 5 1 713.37 698.19 21.51 o -5 5 1 903.83 1004.68 30.96 o -4 5 1 3747.23 3704.97 57.70 o -3 5 1 2008.76 2129.57 39.48 o -2 5 1 3128.74 3100.93 40.41 o -1 5 1 19463.33 18753.70 84.28 o 0 5 1 466.22 466.86 14.43 o 1 5 1 311.93 327.33 9.79 o 2 5 1 677.57 742.65 22.02 o 3 5 1 2550.53 2625.71 43.78 o 4 5 1 1416.96 1402.20 38.22 o 5 5 1 842.61 842.70 25.22 o 6 5 1 1126.90 1213.39 36.70 o 7 5 1 1088.55 1088.20 32.14 o 8 5 1 19.15 29.86 14.17 o -8 6 1 28.17 13.92 35.52 o -7 6 1 28.06 25.65 12.23 o -6 6 1 251.68 228.54 13.24 o -5 6 1 0.26 33.32 20.92 o -4 6 1 0.03 4.05 17.80 o -3 6 1 262.24 283.80 8.10 o -2 6 1 2481.55 2590.19 39.14 o -1 6 1 670.74 677.86 20.33 o 0 6 1 1575.01 1635.63 27.42 o 1 6 1 570.45 545.57 16.03 o 2 6 1 95.84 102.59 5.48 o 3 6 1 1009.68 1118.23 31.55 o 4 6 1 301.44 318.64 10.46 o 5 6 1 0.15 22.44 20.92 o 6 6 1 468.11 473.70 14.76 o 7 6 1 29.56 28.09 30.37 o 8 6 1 124.52 102.25 15.19 o -8 7 1 19.81 8.61 14.68 o -7 7 1 278.28 282.70 14.93 o -6 7 1 98.87 110.43 11.73 o -5 7 1 241.62 236.05 11.30 o -4 7 1 2486.58 2478.92 50.36 o -3 7 1 2133.29 2321.41 43.70 o -2 7 1 5864.08 6003.01 60.66 o -1 7 1 6481.32 6546.56 57.70 o 0 7 1 2401.30 2367.81 34.76 o 1 7 1 3148.34 3203.93 41.25 o 2 7 1 1436.70 1395.95 31.21 o 3 7 1 3184.90 3379.91 51.55 o 4 7 1 415.80 419.71 11.22 o 5 7 1 42.86 40.07 9.36 o 6 7 1 889.79 883.53 26.41 o 7 7 1 82.05 79.72 12.82 o 8 7 1 19.82 23.20 33.66 o -8 8 1 464.02 472.69 19.49 o -7 8 1 32.22 27.76 32.23 o -6 8 1 13.51 6.33 11.14 o -5 8 1 1457.81 1451.46 43.70 o -4 8 1 91.46 100.98 8.77 o -3 8 1 4832.11 5027.02 63.61 o -2 8 1 6386.13 6827.66 67.32 o -1 8 1 3607.72 3874.45 47.92 o 0 8 1 5279.51 5121.33 53.06 o 1 8 1 360.57 360.82 10.71 o 2 8 1 7.26 3.12 14.51 o 3 8 1 7698.63 7715.83 79.55 o 4 8 1 865.05 923.52 26.41 o 5 8 1 828.65 799.25 22.02 o 6 8 1 568.02 560.84 15.78 o 7 8 1 321.39 330.96 15.02 o 8 8 1 498.86 520.94 19.99 o -8 9 1 1.47 25.98 36.19 o -7 9 1 173.28 153.37 13.92 o -6 9 1 6.31 6.75 26.74 o -5 9 1 290.58 280.00 12.74 o -4 9 1 173.12 224.57 9.87 o -3 9 1 58.76 48.85 7.51 o -2 9 1 216.87 234.36 8.10 o -1 9 1 344.51 327.24 9.45 o 0 9 1 650.89 686.55 20.50 o 1 9 1 903.39 913.40 25.39 o 2 9 1 2053.85 2321.75 43.19 o 3 9 1 34.65 33.83 7.17 o 4 9 1 49.08 49.94 8.35 o 5 9 1 163.15 152.36 11.30 o 6 9 1 32.59 20.33 28.26 o 7 9 1 17.43 23.96 29.61 o 8 9 1 1.00 9.11 15.10 o -7 10 1 268.32 281.86 16.79 o -6 10 1 129.42 152.28 12.23 o -5 10 1 500.57 521.03 16.45 o -4 10 1 31.21 34.00 8.44 o -3 10 1 4158.16 4010.70 62.51 o -2 10 1 2296.75 2166.95 43.95 o -1 10 1 138.66 165.86 7.17 o 0 10 1 1626.90 1565.69 34.84 o 1 10 1 672.43 748.30 22.69 o 2 10 1 156.87 130.68 7.51 o 3 10 1 428.68 412.53 12.49 o 4 10 1 206.79 209.98 10.04 o 5 10 1 794.65 788.12 23.54 o 6 10 1 198.59 196.73 13.08 o 7 10 1 393.68 399.37 17.55 o -7 11 1 464.20 484.07 18.81 o -6 11 1 505.60 501.62 16.11 o -5 11 1 14.63 23.20 10.46 o -4 11 1 626.89 673.98 20.33 o -3 11 1 620.42 659.38 20.25 o -2 11 1 1002.67 990.84 28.18 o -1 11 1 3975.94 3701.42 55.26 o 0 11 1 169.03 180.37 7.42 o 1 11 1 1892.73 1780.98 40.33 o 2 11 1 2463.50 2467.53 47.67 o 3 11 1 234.26 224.91 9.20 o 4 11 1 140.72 147.30 9.87 o 5 11 1 97.64 89.68 11.14 o 6 11 1 939.42 961.15 26.15 o 7 11 1 922.30 934.91 28.85 o -7 12 1 66.92 41.68 36.36 o -6 12 1 25.06 7.34 29.70 o -5 12 1 119.10 131.94 11.56 o -4 12 1 426.89 417.77 12.91 o -3 12 1 44.71 36.70 8.44 o -2 12 1 21.42 25.65 19.49 o -1 12 1 73.10 28.68 19.32 o 0 12 1 80.70 83.18 7.17 o 1 12 1 184.93 193.36 8.44 o 2 12 1 0.21 24.89 17.21 o 3 12 1 37.24 43.03 8.18 o 4 12 1 3.45 5.57 21.93 o 5 12 1 216.45 209.98 12.15 o 6 12 1 419.11 405.53 15.61 o 7 12 1 0.73 33.32 33.32 o -7 13 1 448.84 449.40 18.90 o -6 13 1 416.84 415.66 16.11 o -5 13 1 13.55 6.66 10.80 o -4 13 1 19.69 5.82 25.31 o -3 13 1 643.22 637.95 19.91 o -2 13 1 2735.31 2704.00 55.51 o -1 13 1 3386.04 3384.05 58.80 o 0 13 1 0.19 4.22 17.13 o 1 13 1 4044.10 3865.25 62.09 o 2 13 1 961.13 934.49 27.67 o 3 13 1 354.19 377.02 11.81 o 4 13 1 116.81 113.30 10.55 o 5 13 1 3.25 6.83 25.82 o 6 13 1 272.66 293.84 15.10 o 7 13 1 381.37 389.67 18.48 o -7 14 1 102.54 94.49 16.11 o -6 14 1 6.13 7.93 13.16 o -5 14 1 84.78 114.99 11.73 o -4 14 1 233.06 236.05 11.73 o -3 14 1 2351.21 2402.66 57.11 o -2 14 1 2650.59 2732.26 56.94 o -1 14 1 153.28 149.32 9.36 o 0 14 1 3032.39 3051.74 58.21 o 1 14 1 1.13 4.72 20.50 o 2 14 1 2109.36 2076.93 51.97 o 3 14 1 1744.51 1778.54 51.38 o 4 14 1 3.18 6.16 24.89 o 5 14 1 394.74 400.64 14.93 o 6 14 1 232.40 250.30 15.52 o 7 14 1 251.58 235.04 17.46 o -6 15 1 0.04 10.21 30.62 o -5 15 1 65.82 37.54 30.62 o -4 15 1 20.60 26.74 27.25 o -3 15 1 35.64 30.71 10.46 o -2 15 1 98.09 81.75 10.38 o -1 15 1 520.09 576.70 17.21 o 0 15 1 118.42 112.37 9.45 o 1 15 1 88.34 80.23 8.77 o 2 15 1 14.49 5.40 22.95 o 3 15 1 0.95 5.91 25.06 o 4 15 1 51.31 25.65 25.14 o 5 15 1 16.80 15.19 28.18 o 6 15 1 13.66 34.34 32.65 o -6 16 1 48.15 15.94 33.49 o -5 16 1 655.05 637.28 18.05 o -4 16 1 164.10 167.38 12.57 o -3 16 1 1053.77 1092.25 31.97 o -2 16 1 592.95 557.13 15.86 o -1 16 1 300.43 317.12 12.15 o 0 16 1 471.96 489.30 13.50 o 1 16 1 135.69 118.19 10.29 o 2 16 1 105.59 95.50 10.21 o 3 16 1 544.51 557.05 18.14 o 4 16 1 11.55 6.92 27.42 o 5 16 1 920.21 1005.77 30.54 o 6 16 1 132.74 164.68 15.10 o -6 17 1 95.83 11.05 35.35 o -5 17 1 1.26 16.54 28.26 o -4 17 1 750.77 720.29 21.51 o -3 17 1 298.57 293.92 14.09 o -2 17 1 336.47 329.69 13.41 o -1 17 1 769.22 768.97 22.86 o 0 17 1 47.83 47.58 9.79 o 1 17 1 452.57 470.49 14.26 o 2 17 1 5.10 6.24 25.56 o 3 17 1 152.67 177.08 12.23 o 4 17 1 704.72 734.29 18.73 o 5 17 1 19.99 30.03 32.73 o 6 17 1 304.86 280.76 17.88 o -5 18 1 1.88 41.59 30.37 o -4 18 1 73.83 65.55 12.74 o -3 18 1 256.08 233.94 13.50 o -2 18 1 178.32 202.47 12.23 o -1 18 1 418.29 426.88 14.09 o 0 18 1 5.20 6.33 22.61 o 1 18 1 30.28 6.41 22.95 o 2 18 1 9.55 6.66 26.41 o 3 18 1 86.43 76.35 11.64 o 4 18 1 34.17 41.34 12.40 o 5 18 1 0.50 8.52 31.21 o -5 19 1 8.47 8.94 35.01 o -4 19 1 481.61 530.31 17.80 o -3 19 1 519.38 515.29 16.96 o -2 19 1 101.66 118.02 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