#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:35:28 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180791 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012269.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_2012269_Fobs loop_ _publ_author_name 'Lewis, Gareth R.' 'Wilson, Claire' _publ_section_title ; \m-Peroxo-bis[trans-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1159 _journal_page_last 1161 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.610 _cell_angle_gamma 90.000 _cell_length_a 15.2926 _cell_length_b 12.5644 _cell_length_c 18.2253 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.7413 _cod_data_source_file gg1072Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nicypo in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 47484.54 55827.96 770.39 o 4 0 0 850.45 546.95 21.21 o 6 0 0 96.86 27.35 10.64 o 8 0 0 987.03 903.59 31.72 o 10 0 0 5.18 4.57 13.23 o 12 0 0 898.25 1010.06 53.27 o 14 0 0 2961.64 2820.26 117.31 o 16 0 0 665.43 690.52 71.00 o 18 0 0 919.35 1043.28 86.89 o 1 1 0 7065.09 9431.00 98.90 o 2 1 0 3920.18 4035.89 52.04 o 3 1 0 20474.19 20832.20 247.11 o 4 1 0 58.58 87.24 8.94 o 5 1 0 21913.07 22126.35 219.83 o 6 1 0 2429.91 2557.39 34.38 o 7 1 0 12716.47 13634.55 141.53 o 8 1 0 490.17 485.08 16.78 o 9 1 0 245.06 275.96 13.23 o 10 1 0 1552.30 1565.26 37.72 o 11 1 0 62.15 49.59 15.21 o 12 1 0 974.05 978.76 41.61 o 13 1 0 263.39 296.01 29.60 o 14 1 0 66.77 77.21 25.10 o 15 1 0 519.32 535.76 43.24 o 16 1 0 141.87 123.45 32.88 o 17 1 0 650.94 723.12 51.36 o 18 1 0 163.31 204.35 39.76 o 19 1 0 495.93 603.49 53.47 o 0 2 0 27636.31 33370.68 540.12 o 1 2 0 249.65 266.07 9.75 o 2 2 0 2294.68 2585.76 33.49 o 3 2 0 4866.26 5169.48 68.00 o 4 2 0 16303.41 16798.56 203.12 o 5 2 0 3774.36 3998.45 58.18 o 6 2 0 23.56 68.89 12.35 o 7 2 0 2119.10 2064.26 40.92 o 8 2 0 25.66 30.08 13.30 o 9 2 0 4413.68 4447.04 69.91 o 10 2 0 986.24 940.09 31.10 o 11 2 0 1476.18 1594.93 40.58 o 12 2 0 1712.70 1729.91 43.65 o 13 2 0 848.66 906.32 42.49 o 14 2 0 3.53 12.07 23.05 o 15 2 0 280.96 248.68 30.97 o 16 2 0 4.52 29.53 25.58 o 17 2 0 312.91 347.03 42.01 o 18 2 0 569.78 627.77 52.45 o 19 2 0 0.32 -20.39 35.19 o 1 3 0 763.00 982.17 18.62 o 2 3 0 1060.44 978.21 16.92 o 3 3 0 1743.11 1812.03 32.19 o 4 3 0 5084.14 5216.00 71.68 o 5 3 0 3302.82 3182.29 52.72 o 6 3 0 15472.16 16725.71 206.73 o 7 3 0 6137.15 6842.85 95.22 o 8 3 0 10025.88 10386.98 137.44 o 9 3 0 0.22 -3.89 12.75 o 10 3 0 7328.91 7406.10 106.81 o 11 3 0 1029.10 1033.66 34.58 o 12 3 0 678.25 701.36 30.76 o 13 3 0 670.93 657.98 30.76 o 14 3 0 825.78 844.80 45.22 o 15 3 0 128.52 87.92 26.33 o 16 3 0 128.08 163.29 30.35 o 17 3 0 496.06 539.85 40.45 o 18 3 0 50.44 50.47 33.97 o 19 3 0 257.33 265.46 43.86 o 0 4 0 13298.61 13540.49 228.15 o 1 4 0 779.92 767.39 17.80 o 2 4 0 1348.06 1393.72 24.14 o 3 4 0 4786.60 4604.46 51.29 o 4 4 0 4353.06 4408.37 64.52 o 5 4 0 7697.22 8307.03 110.56 o 6 4 0 928.94 1104.33 31.58 o 7 4 0 5489.96 5446.67 80.28 o 8 4 0 848.36 902.09 31.78 o 9 4 0 4208.50 3988.08 66.57 o 10 4 0 324.82 327.59 22.17 o 11 4 0 4765.75 4745.65 78.98 o 12 4 0 1400.27 1378.72 41.06 o 13 4 0 2543.42 2461.22 55.25 o 14 4 0 113.85 86.14 20.67 o 15 4 0 869.44 946.09 45.15 o 16 4 0 90.53 54.70 26.53 o 17 4 0 699.76 867.99 47.81 o 18 4 0 67.84 64.59 29.74 o 19 4 0 169.20 323.02 61.86 o 1 5 0 2645.27 2980.34 45.70 o 2 5 0 46.21 16.85 9.00 o 3 5 0 162.95 102.10 11.12 o 4 5 0 3662.91 3625.43 45.08 o 5 5 0 269.93 163.97 16.92 o 6 5 0 6123.92 6318.28 90.37 o 7 5 0 1101.91 1138.84 32.26 o 8 5 0 3761.28 3414.67 59.61 o 9 5 0 1.05 -12.96 12.96 o 10 5 0 5855.37 5758.03 90.30 o 11 5 0 108.78 74.41 18.48 o 12 5 0 3774.36 3686.95 69.50 o 13 5 0 0.21 -6.14 17.73 o 14 5 0 1135.65 1231.60 41.67 o 15 5 0 58.26 51.56 26.26 o 16 5 0 457.47 510.32 39.08 o 17 5 0 106.17 66.71 28.03 o 18 5 0 51.25 36.97 29.53 o 0 6 0 4260.78 4871.15 96.99 o 1 6 0 503.80 533.85 17.73 o 2 6 0 1756.75 1876.83 32.81 o 3 6 0 2591.11 2675.80 37.17 o 4 6 0 3977.72 3873.22 50.00 o 5 6 0 1044.18 1003.11 24.49 o 6 6 0 707.53 644.48 26.46 o 7 6 0 3314.54 3007.48 54.56 o 8 6 0 828.40 883.06 31.37 o 9 6 0 2036.95 1843.34 44.13 o 10 6 0 784.57 758.38 31.85 o 11 6 0 367.67 446.55 26.94 o 12 6 0 737.83 860.01 35.81 o 13 6 0 2028.81 2144.81 53.47 o 14 6 0 186.59 119.57 22.78 o 15 6 0 1005.24 1014.43 41.33 o 16 6 0 38.65 -1.30 24.96 o 17 6 0 65.27 39.70 29.19 o 18 6 0 2.54 16.03 36.49 o 1 7 0 6262.12 6592.46 82.12 o 2 7 0 4003.97 4038.96 56.95 o 3 7 0 1627.35 1604.96 28.65 o 4 7 0 1391.36 1468.75 27.56 o 5 7 0 1400.20 1285.28 26.26 o 6 7 0 1813.79 1844.29 41.47 o 7 7 0 934.94 862.33 31.31 o 8 7 0 728.91 658.53 28.10 o 9 7 0 554.61 561.68 27.49 o 10 7 0 214.53 171.74 20.87 o 11 7 0 131.02 107.42 20.46 o 12 7 0 759.62 832.11 35.26 o 13 7 0 468.17 410.60 28.71 o 14 7 0 354.57 286.19 27.56 o 15 7 0 134.58 46.72 21.96 o 16 7 0 1.64 -3.27 22.03 o 17 7 0 15.13 -9.82 27.69 o 0 8 0 43.40 54.77 18.07 o 1 8 0 1985.18 2105.59 37.31 o 2 8 0 5081.56 4784.32 65.75 o 3 8 0 6.40 18.89 9.75 o 4 8 0 103.00 91.60 11.53 o 5 8 0 320.92 325.34 19.10 o 6 8 0 1637.04 1565.88 40.24 o 7 8 0 1699.78 1732.71 43.17 o 8 8 0 1557.94 1482.32 41.40 o 9 8 0 367.40 412.24 25.85 o 10 8 0 32.70 14.53 18.07 o 11 8 0 358.84 337.42 26.53 o 12 8 0 6.82 -16.51 18.07 o 13 8 0 296.28 241.86 26.40 o 14 8 0 3.82 -19.51 19.51 o 15 8 0 33.71 29.06 21.89 o 16 8 0 3.56 45.77 23.87 o 17 8 0 4.07 18.82 35.40 o 1 9 0 2728.86 2605.34 44.40 o 2 9 0 59.70 49.59 13.23 o 3 9 0 1463.19 1390.38 29.53 o 4 9 0 186.47 131.23 15.21 o 5 9 0 1181.21 1184.26 33.08 o 6 9 0 1765.07 1803.78 44.68 o 7 9 0 400.54 368.79 24.83 o 8 9 0 245.68 229.99 22.58 o 9 9 0 350.76 308.50 24.90 o 10 9 0 17.14 -13.50 17.80 o 11 9 0 71.22 47.20 20.53 o 12 9 0 41.65 42.97 20.87 o 13 9 0 116.44 96.10 23.12 o 14 9 0 23.91 -15.28 20.80 o 15 9 0 346.39 356.65 31.44 o 16 9 0 11.86 17.53 28.10 o 17 9 0 318.06 331.28 63.84 o 0 10 0 727.12 734.03 41.54 o 1 10 0 936.41 842.89 31.03 o 2 10 0 3468.80 3537.24 62.27 o 3 10 0 1465.93 1470.39 35.33 o 4 10 0 260.08 280.26 21.21 o 5 10 0 1391.70 1344.68 37.58 o 6 10 0 265.55 289.19 23.39 o 7 10 0 95.85 55.93 18.76 o 8 10 0 78.76 62.14 19.30 o 9 10 0 52.25 2.05 18.82 o 10 10 0 18.79 -0.07 19.17 o 11 10 0 4.87 5.66 19.30 o 12 10 0 0.26 -19.58 19.58 o 13 10 0 9.20 -14.73 21.08 o 14 10 0 5.69 -9.82 22.30 o 15 10 0 68.97 43.72 25.37 o 16 10 0 72.14 62.00 38.88 o 1 11 0 150.35 130.34 19.03 o 2 11 0 344.85 309.79 22.99 o 3 11 0 278.82 350.92 24.42 o 4 11 0 411.32 413.94 25.65 o 5 11 0 138.43 187.84 21.76 o 6 11 0 67.43 28.10 21.08 o 7 11 0 61.01 29.87 21.62 o 8 11 0 449.93 423.90 32.13 o 9 11 0 167.92 106.13 24.83 o 10 11 0 9.59 -10.30 20.94 o 11 11 0 33.25 19.98 25.44 o 12 11 0 83.10 106.06 26.94 o 13 11 0 137.84 182.45 30.35 o 14 11 0 70.27 49.79 34.44 o 0 12 0 155.01 138.32 29.06 o 1 12 0 391.80 427.58 26.05 o 2 12 0 180.05 157.08 23.94 o 3 12 0 1.62 -16.44 16.44 o 4 12 0 28.53 -2.25 18.28 o 5 12 0 1.78 -6.07 18.62 o 6 12 0 32.22 28.85 22.58 o 7 12 0 0.43 -9.69 21.35 o 8 12 0 169.08 132.80 25.65 o 9 12 0 11.34 -22.10 22.10 o 10 12 0 1.73 -22.78 22.78 o 11 12 0 0.70 32.47 24.55 o 12 12 0 1.25 -23.94 24.96 o 13 12 0 0.73 -18.89 33.28 o 1 13 0 71.72 79.05 23.46 o 2 13 0 382.98 278.83 28.99 o 3 13 0 11.67 28.65 19.30 o 4 13 0 4.66 -1.57 19.10 o 5 13 0 88.94 78.23 22.71 o 6 13 0 15.94 -3.07 22.99 o 7 13 0 38.74 41.88 24.42 o 8 13 0 198.87 198.14 29.53 o 9 13 0 20.23 -1.16 24.55 o 10 13 0 290.20 314.70 33.90 o 11 13 0 20.57 -20.05 25.85 o 12 13 0 83.96 43.99 48.56 o 0 14 0 222.90 201.62 49.45 o 1 14 0 19.13 2.80 22.58 o 2 14 0 120.73 117.18 22.99 o 3 14 0 0.85 3.21 20.53 o 4 14 0 58.12 67.25 22.58 o 5 14 0 277.66 269.48 27.96 o 6 14 0 66.46 83.35 27.49 o 7 14 0 55.48 46.24 25.92 o 8 14 0 0.97 9.00 25.99 o 9 14 0 1.33 -10.71 26.05 o 10 14 0 102.15 160.42 52.04 o 1 15 0 137.33 149.24 34.51 o 2 15 0 34.15 2.25 22.24 o 3 15 0 92.83 114.11 25.58 o 4 15 0 1.68 -10.91 21.83 o 5 15 0 8.13 -22.92 22.92 o 6 15 0 1.22 -6.41 27.42 o 7 15 0 7.24 28.65 28.71 o 8 15 0 53.83 34.92 47.34 o 0 16 0 0.46 -43.45 43.45 o 1 16 0 92.86 106.06 29.60 o 2 16 0 0.13 -14.73 26.46 o 3 16 0 19.34 12.41 25.37 o 4 16 0 2.36 -31.37 51.77 o -19 0 1 1.59 -42.63 46.86 o -17 0 1 45.72 -15.62 40.38 o -15 0 1 792.59 833.55 71.41 o -13 0 1 1315.98 1301.03 79.66 o -11 0 1 4497.65 4647.91 146.71 o -9 0 1 7985.99 7817.17 124.89 o -7 0 1 343.38 198.68 16.44 o -5 0 1 43972.27 43666.26 603.90 o -3 0 1 159.28 119.02 9.34 o -1 0 1 25732.12 30285.10 718.82 o 1 0 1 31680.19 30641.27 818.00 o 3 0 1 11672.75 10954.04 155.85 o 5 0 1 155.25 181.70 12.55 o 7 0 1 5645.29 5782.93 94.12 o 9 0 1 1751.54 1649.77 41.95 o 11 0 1 5242.68 5490.66 125.98 o 13 0 1 5615.14 5823.24 138.80 o 15 0 1 3410.92 3397.96 133.68 o 17 0 1 961.65 1344.82 90.85 o 19 0 1 1239.49 1500.19 102.99 o -19 1 1 8.65 -22.24 34.38 o -18 1 1 80.46 49.65 33.15 o -17 1 1 11.29 22.30 30.49 o -16 1 1 17.17 11.32 29.60 o -15 1 1 466.29 416.60 40.79 o -14 1 1 614.59 599.46 43.24 o -13 1 1 773.30 689.50 43.52 o -12 1 1 1212.53 1247.22 45.63 o -11 1 1 185.61 264.84 19.58 o -10 1 1 3090.65 2877.48 52.72 o -9 1 1 912.11 1020.77 24.76 o -8 1 1 2598.35 2312.87 37.17 o -7 1 1 4940.45 5237.28 66.02 o -6 1 1 9283.94 8875.32 110.02 o -5 1 1 95.58 49.38 7.71 o -4 1 1 13428.03 13049.13 141.87 o -3 1 1 3786.07 4874.15 56.47 o -2 1 1 30860.59 37505.67 440.00 o -1 1 1 2583.18 2982.72 34.17 o 0 1 1 38315.41 43374.06 498.31 o 1 1 1 709.86 807.77 10.71 o 2 1 1 3310.06 3309.57 36.22 o 3 1 1 2491.77 2324.40 28.44 o 4 1 1 3174.13 3459.35 40.11 o 5 1 1 1906.18 1847.23 26.40 o 6 1 1 25.68 25.30 7.64 o 7 1 1 1759.87 1582.79 27.76 o 8 1 1 1573.35 1517.45 27.83 o 9 1 1 2.39 -8.73 8.73 o 10 1 1 5183.03 5282.70 73.87 o 11 1 1 1973.75 1903.02 39.90 o 12 1 1 3639.91 3751.68 70.80 o 13 1 1 3101.29 3158.01 73.80 o 14 1 1 2780.70 2861.04 71.48 o 15 1 1 85.89 60.36 25.65 o 16 1 1 2219.19 2311.64 68.27 o 17 1 1 51.84 58.93 32.26 o 18 1 1 999.71 1031.28 61.32 o 19 1 1 204.25 271.12 43.65 o -19 2 1 90.40 98.35 38.20 o -18 2 1 247.39 312.66 43.65 o -17 2 1 0.20 15.55 30.08 o -16 2 1 204.09 299.29 39.01 o -15 2 1 26.27 -9.55 27.01 o -14 2 1 307.56 278.62 30.69 o -13 2 1 1248.31 1233.17 47.13 o -12 2 1 54.60 31.58 16.30 o -11 2 1 115.46 65.89 16.23 o -10 2 1 518.55 514.89 23.12 o -9 2 1 6608.23 6888.89 98.08 o -8 2 1 1095.41 1225.39 32.19 o -7 2 1 1638.73 1320.33 32.94 o -6 2 1 172.07 187.98 14.32 o -5 2 1 2549.38 2263.15 38.95 o -4 2 1 11827.55 11460.75 142.07 o -3 2 1 1418.12 1407.77 27.15 o -2 2 1 13357.44 14961.22 160.42 o -1 2 1 26645.09 29655.55 279.10 o 0 2 1 15.15 50.34 6.27 o 1 2 1 28511.86 30176.44 345.87 o 2 2 1 5.32 17.26 5.12 o 3 2 1 5865.63 5704.08 74.07 o 4 2 1 6121.26 6198.92 81.23 o 5 2 1 7461.37 8443.58 108.93 o 6 2 1 6272.41 6122.93 76.80 o 7 2 1 209.81 275.69 16.78 o 8 2 1 4101.78 4459.59 68.41 o 9 2 1 1882.95 1824.65 39.63 o 10 2 1 1795.14 1777.66 41.26 o 11 2 1 4958.82 4979.05 79.46 o 12 2 1 620.75 583.91 27.21 o 13 2 1 855.68 796.17 39.63 o 14 2 1 117.30 148.89 27.01 o 15 2 1 974.99 1086.32 48.43 o 16 2 1 113.89 118.47 29.19 o 17 2 1 600.32 870.52 46.93 o 18 2 1 2.06 -10.09 31.85 o 19 2 1 847.29 923.99 60.43 o -19 3 1 457.91 495.45 50.68 o -18 3 1 91.61 64.66 36.29 o -17 3 1 488.03 519.66 46.93 o -16 3 1 10.97 23.87 25.17 o -15 3 1 224.72 248.88 30.90 o -14 3 1 179.46 112.74 26.53 o -13 3 1 4.37 6.07 16.85 o -12 3 1 248.61 274.46 22.51 o -11 3 1 29.74 8.66 15.01 o -10 3 1 59.87 45.83 15.35 o -9 3 1 57.00 76.19 14.60 o -8 3 1 495.46 525.66 24.90 o -7 3 1 76.74 27.83 12.96 o -6 3 1 10873.67 11618.92 148.69 o -5 3 1 1759.03 2244.73 40.38 o -4 3 1 17210.40 18301.21 222.42 o -3 3 1 8768.72 9234.09 103.06 o -2 3 1 6383.35 6747.43 68.82 o -1 3 1 791.74 846.17 17.26 o 0 3 1 5509.95 6332.94 78.51 o 1 3 1 18305.22 18309.12 213.28 o 2 3 1 1848.02 1678.28 22.78 o 3 3 1 14023.00 13347.40 130.41 o 4 3 1 3299.24 3180.11 48.49 o 5 3 1 18710.50 18914.11 231.01 o 6 3 1 696.23 561.47 21.48 o 7 3 1 250.03 287.56 17.53 o 8 3 1 1009.33 979.64 30.15 o 9 3 1 4506.10 4406.53 70.12 o 10 3 1 1053.70 1004.06 32.26 o 11 3 1 1770.86 1807.60 43.72 o 12 3 1 1696.84 1645.00 43.45 o 13 3 1 1253.13 1046.83 37.79 o 14 3 1 761.34 756.13 40.04 o 15 3 1 274.07 220.85 30.08 o 16 3 1 169.24 110.15 28.24 o 17 3 1 0.65 -24.96 24.96 o 18 3 1 76.37 44.33 29.33 o 19 3 1 108.91 147.73 41.13 o -19 4 1 24.15 25.30 48.70 o -18 4 1 69.48 120.45 36.69 o -17 4 1 89.14 159.60 36.35 o -16 4 1 359.24 445.93 36.42 o -15 4 1 78.79 63.09 26.19 o -14 4 1 1371.73 1413.16 43.86 o -13 4 1 2449.01 2366.41 54.16 o -12 4 1 609.75 675.79 29.94 o -11 4 1 2.25 12.82 16.03 o -10 4 1 2270.74 2344.04 49.31 o -9 4 1 2259.35 2362.32 48.29 o -8 4 1 472.39 534.74 23.05 o -7 4 1 7.18 34.44 13.23 o -6 4 1 1688.48 1370.06 34.03 o -5 4 1 188.69 211.85 15.76 o -4 4 1 936.53 1155.00 28.58 o -3 4 1 3157.22 3303.77 39.76 o -2 4 1 6582.91 6741.63 70.25 o -1 4 1 2639.88 2687.87 36.69 o 0 4 1 9831.75 9860.97 120.04 o 1 4 1 16744.62 17105.35 201.55 o 2 4 1 6199.67 5559.14 66.23 o 3 4 1 26.61 -6.34 6.62 o 4 4 1 13753.17 13147.76 164.79 o 5 4 1 330.91 457.46 19.23 o 6 4 1 19126.76 20368.74 250.93 o 7 4 1 3264.25 3465.08 57.36 o 8 4 1 13371.87 13605.22 175.84 o 9 4 1 80.44 70.39 14.87 o 10 4 1 5437.29 5319.40 83.62 o 11 4 1 542.15 504.79 25.92 o 12 4 1 1041.04 1066.88 36.83 o 13 4 1 183.32 189.34 21.96 o 14 4 1 1.81 -17.46 17.46 o 15 4 1 1.77 21.28 25.10 o 16 4 1 72.51 50.75 26.67 o 17 4 1 91.29 69.77 28.37 o 18 4 1 70.99 99.38 30.76 o 19 4 1 1.16 -20.46 46.99 o -18 5 1 104.66 119.70 38.20 o -17 5 1 581.22 573.82 41.20 o -16 5 1 212.93 262.12 32.47 o -15 5 1 1382.65 1416.51 53.88 o -14 5 1 48.30 41.06 19.98 o -13 5 1 547.03 550.70 30.01 o -12 5 1 403.31 449.21 27.28 o -11 5 1 1714.82 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