#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223867.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_2223867_Fobs loop_ _publ_author_name 'El-Ghamry, Hoda' 'Issa, Raafat' 'El-Baradie, Kamal' 'Masaoka, Shigeyuki' 'Sakai, Ken' _publ_section_title ; Dibromido(2,3,9,10-tetramethyl-1,4,8,11-tetraazacyclotetradeca-1,3,8,10-tetraene)cobalt(III) bromide ; _journal_coeditor_code IS2468 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1378 _journal_page_last m1379 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.647 _cell_angle_beta 84.760 _cell_angle_gamma 84.094 _cell_length_a 7.3888 _cell_length_b 7.5157 _cell_length_c 8.1929 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file is2468Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test3 in P-1 8/20/2009 3:02:08 P 009 KENX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.91 _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 2188.76 2182.70 23.85 o 2 0 0 55.88 60.44 2.71 o 3 0 0 1842.26 1898.96 21.67 o 4 0 0 963.95 997.52 10.71 o 5 0 0 1247.16 1253.88 14.34 o 6 0 0 4480.38 4416.25 50.41 o 7 0 0 25.36 25.47 1.40 o 8 0 0 59.20 54.72 1.87 o 9 0 0 394.86 385.21 6.22 o -8 1 0 16.51 17.96 1.44 o -7 1 0 2959.40 2970.31 38.06 o -6 1 0 379.68 399.68 4.88 o -5 1 0 395.83 421.10 5.55 o -4 1 0 2803.99 2822.64 27.79 o -3 1 0 351.38 375.79 3.74 o -2 1 0 648.95 668.74 7.46 o -1 1 0 7968.38 7129.50 314.60 o 0 1 0 2168.55 2050.37 60.90 o 1 1 0 1780.03 1828.04 20.41 o 2 1 0 7729.62 7328.03 108.11 o 3 1 0 1342.62 1361.07 14.24 o 4 1 0 940.87 949.69 9.44 o 5 1 0 4729.52 4660.35 47.93 o 6 1 0 13.38 15.63 2.49 o 7 1 0 117.93 119.73 2.54 o 8 1 0 1344.29 1351.43 18.66 o 9 1 0 227.27 229.75 4.35 o -8 2 0 1374.54 1368.11 18.76 o -7 2 0 120.66 119.91 4.04 o -6 2 0 171.07 160.77 2.37 o -5 2 0 1325.25 1344.59 22.28 o -4 2 0 556.39 545.79 7.53 o -3 2 0 6.11 7.36 0.63 o -2 2 0 5602.79 5417.19 78.38 o -1 2 0 5.89 6.94 0.25 o 0 2 0 245.35 255.93 3.31 o 1 2 0 3917.69 3899.04 58.51 o 2 2 0 1083.81 1120.23 13.03 o 3 2 0 1080.87 1072.83 12.47 o 4 2 0 5496.74 5543.69 63.18 o 5 2 0 149.32 148.44 2.05 o 6 2 0 2.05 3.66 1.17 o 7 2 0 242.79 228.11 3.94 o 8 2 0 502.31 497.99 7.67 o 9 2 0 344.68 348.22 5.96 o -8 3 0 10.66 9.62 2.42 o -7 3 0 18.07 18.03 1.91 o -6 3 0 649.26 675.45 7.89 o -5 3 0 907.12 919.34 10.48 o -4 3 0 1774.08 1810.36 42.33 o -3 3 0 4983.01 4702.70 140.84 o -2 3 0 1334.74 1514.78 23.12 o 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938.87 950.49 12.80 o 3 5 0 38.51 38.30 1.29 o 4 5 0 114.51 123.25 1.94 o 5 5 0 1773.24 1738.39 19.10 o 6 5 0 1026.97 1005.07 11.40 o 7 5 0 283.86 282.03 4.84 o 8 5 0 537.12 528.81 11.51 o -6 6 0 779.52 785.53 11.70 o -5 6 0 288.97 269.29 4.71 o -4 6 0 12.59 12.43 1.08 o -3 6 0 101.96 109.72 2.42 o -2 6 0 3330.76 3226.74 37.28 o -1 6 0 1547.51 1524.08 17.32 o 0 6 0 1766.78 1750.52 19.94 o 1 6 0 574.50 576.02 6.74 o 2 6 0 1.24 3.67 1.17 o 3 6 0 63.18 75.16 1.81 o 4 6 0 3933.85 3841.68 53.18 o 5 6 0 325.33 323.98 4.15 o 6 6 0 104.88 109.94 2.05 o 7 6 0 525.33 528.66 6.52 o -5 7 0 44.31 44.65 2.07 o -4 7 0 8.59 9.35 1.24 o -3 7 0 2208.68 2171.90 30.03 o -2 7 0 332.73 323.23 4.59 o -1 7 0 448.01 444.11 5.47 o 0 7 0 1487.72 1470.54 16.55 o 1 7 0 13.00 13.38 1.32 o 2 7 0 119.82 117.66 2.49 o 3 7 0 2472.09 2431.18 32.95 o 4 7 0 307.87 304.65 4.98 o 5 7 0 68.45 76.33 9.97 o 6 7 0 838.30 824.93 18.69 o -3 8 0 236.91 233.30 4.29 o -2 8 0 123.51 123.46 2.79 o -1 8 0 986.25 971.24 11.25 o 0 8 0 52.68 49.70 1.76 o 1 8 0 27.80 25.12 1.66 o 2 8 0 2562.77 2544.41 34.10 o 3 8 0 379.25 372.43 5.91 o 4 8 0 4.47 4.18 1.29 o 5 8 0 536.23 546.83 9.53 o -1 9 0 75.14 78.11 2.43 o 0 9 0 160.68 160.95 3.37 o 1 9 0 1146.37 1193.64 16.69 o 2 9 0 49.44 52.64 2.13 o -2 -9 1 128.74 119.51 3.00 o -1 -9 1 1.73 -0.07 1.29 o 0 -9 1 1435.65 1472.40 20.32 o -4 -8 1 688.27 664.33 18.76 o -3 -8 1 52.44 50.26 1.92 o -2 -8 1 213.02 206.16 3.78 o -1 -8 1 1772.08 1798.33 24.36 o 0 -8 1 67.86 73.27 2.12 o 1 -8 1 1.54 2.69 0.90 o 2 -8 1 613.84 608.90 9.16 o 3 -8 1 367.82 359.39 7.99 o -6 -7 1 3.00 3.08 1.23 o -5 -7 1 392.95 401.00 6.32 o -4 -7 1 352.78 351.71 5.60 o -3 -7 1 401.68 409.67 9.97 o -2 -7 1 3733.56 3624.20 50.22 o -1 -7 1 158.71 157.24 3.01 o 0 -7 1 32.14 37.06 1.26 o 1 -7 1 422.51 417.80 5.56 o 2 -7 1 623.83 613.19 10.67 o 3 -7 1 576.10 584.72 8.85 o 4 -7 1 1813.79 1835.71 25.68 o 5 -7 1 55.74 56.70 2.42 o -7 -6 1 8.39 6.38 1.07 o -6 -6 1 874.49 887.99 13.97 o -5 -6 1 118.84 114.96 2.06 o -4 -6 1 1075.27 1068.68 11.99 o -3 -6 1 3099.79 2932.20 40.46 o -2 -6 1 1.97 2.77 0.77 o -1 -6 1 34.94 34.61 1.09 o 0 -6 1 1097.00 1089.25 12.32 o 1 -6 1 1503.48 1482.20 16.68 o 2 -6 1 1296.41 1279.91 14.40 o 3 -6 1 1654.50 1660.84 23.03 o 4 -6 1 234.55 204.51 3.81 o 5 -6 1 9.11 7.61 1.19 o 6 -6 1 329.66 338.34 5.79 o -7 -5 1 319.16 317.56 4.26 o -6 -5 1 573.00 559.50 6.69 o -5 -5 1 440.73 441.94 7.84 o -4 -5 1 2309.39 2312.27 26.12 o -3 -5 1 146.25 144.97 2.09 o -2 -5 1 124.96 133.91 1.89 o -1 -5 1 533.78 516.51 5.15 o 0 -5 1 1952.18 1923.86 19.04 o 1 -5 1 547.02 520.39 6.06 o 2 -5 1 4171.16 3863.05 61.67 o 3 -5 1 189.61 184.78 3.21 o 4 -5 1 73.03 68.58 2.20 o 5 -5 1 93.38 88.42 2.27 o 6 -5 1 1381.26 1387.31 19.62 o 7 -5 1 243.09 246.25 4.56 o -8 -4 1 186.09 180.39 3.73 o -7 -4 1 941.80 894.05 10.27 o -6 -4 1 1180.64 1162.14 13.03 o -5 -4 1 2943.69 2910.36 47.42 o -4 -4 1 550.65 577.68 6.63 o -3 -4 1 243.17 234.81 2.93 o -2 -4 1 915.74 963.23 13.20 o -1 -4 1 3969.29 3829.70 39.29 o 0 -4 1 2016.65 1984.34 19.67 o 1 -4 1 1204.85 1109.10 18.98 o 2 -4 1 1575.09 1674.87 17.49 o 3 -4 1 107.29 122.03 1.50 o 4 -4 1 90.87 97.10 2.12 o 5 -4 1 3061.63 2894.03 41.20 o 6 -4 1 633.90 612.83 9.38 o 7 -4 1 326.81 316.56 5.38 o -8 -3 1 822.13 789.51 11.51 o -7 -3 1 1114.21 1078.96 15.08 o -6 -3 1 1687.62 1627.80 17.91 o -5 -3 1 477.25 438.73 10.26 o -4 -3 1 159.28 185.35 2.48 o -3 -3 1 1055.77 1116.20 12.66 o -2 -3 1 6493.66 5935.14 152.56 o -1 -3 1 1467.21 1417.73 22.68 o 0 -3 1 1863.49 1888.50 18.69 o 1 -3 1 3365.87 3460.70 34.85 o 2 -3 1 695.85 776.66 7.67 o 3 -3 1 154.43 166.41 2.88 o 4 -3 1 5231.22 5392.65 68.04 o 5 -3 1 682.83 679.26 7.86 o 6 -3 1 602.38 591.33 7.04 o 7 -3 1 949.79 945.24 12.17 o 8 -3 1 11.74 13.12 1.40 o -8 -2 1 335.99 328.94 5.44 o -7 -2 1 1319.69 1258.98 24.48 o -6 -2 1 497.21 512.15 6.04 o -5 -2 1 64.44 68.19 1.60 o -4 -2 1 255.73 280.89 3.36 o -3 -2 1 5036.14 4797.26 56.46 o -2 -2 1 4512.44 4537.60 103.27 o -1 -2 1 8266.73 7330.52 250.85 o 0 -2 1 6629.54 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3213.14 31.55 o 3 4 1 2743.12 2689.69 29.64 o 4 4 1 1442.45 1477.02 16.42 o 5 4 1 7.14 8.17 0.62 o 6 4 1 96.89 99.96 2.42 o 7 4 1 1188.03 1196.80 16.64 o 8 4 1 669.87 678.54 10.11 o -7 5 1 250.65 257.91 4.72 o -6 5 1 806.56 830.39 12.16 o -5 5 1 860.32 868.45 12.53 o -4 5 1 2390.49 2265.62 32.07 o -3 5 1 285.56 298.61 3.74 o -2 5 1 29.37 26.78 1.08 o -1 5 1 177.54 183.18 2.45 o 0 5 1 4625.85 4494.76 50.93 o 1 5 1 2245.86 2217.47 25.46 o 2 5 1 2694.24 2756.85 27.31 o 3 5 1 491.06 487.21 5.64 o 4 5 1 75.56 80.21 1.46 o 5 5 1 85.86 100.81 7.69 o 6 5 1 2125.72 2137.20 23.39 o 7 5 1 364.52 368.96 5.96 o 8 5 1 162.90 173.49 3.68 o -6 6 1 234.11 241.28 8.36 o -5 6 1 951.93 949.66 13.72 o -4 6 1 322.94 328.27 5.33 o -3 6 1 42.64 44.90 1.23 o -2 6 1 327.43 317.75 4.03 o -1 6 1 1896.27 1859.41 21.21 o 0 6 1 583.21 571.11 6.71 o 1 6 1 1428.27 1407.84 15.76 o 2 6 1 1035.84 1042.23 14.25 o 3 6 1 97.62 94.78 2.07 o 4 6 1 9.64 10.12 0.93 o 5 6 1 2015.26 2041.17 22.31 o 6 6 1 315.14 326.11 4.26 o 7 6 1 111.53 116.03 2.90 o -5 7 1 408.43 417.91 6.78 o -4 7 1 21.32 20.01 1.65 o -3 7 1 21.64 22.31 1.45 o -2 7 1 1867.12 1831.15 20.46 o -1 7 1 81.69 84.72 1.69 o 0 7 1 68.92 71.50 1.87 o 1 7 1 800.64 795.50 9.22 o 2 7 1 62.57 63.20 2.42 o 3 7 1 2.05 7.05 0.98 o 4 7 1 2201.67 2239.92 30.06 o 5 7 1 450.34 456.11 7.00 o 6 7 1 70.74 73.04 2.23 o -3 8 1 1873.76 1861.06 25.99 o -2 8 1 504.15 487.21 6.09 o -1 8 1 144.83 143.95 2.42 o 0 8 1 1069.15 1034.21 11.90 o 1 8 1 32.73 36.02 1.66 o 2 8 1 410.05 421.62 6.53 o 3 8 1 2368.30 2363.82 31.77 o 4 8 1 94.91 98.15 2.54 o 5 8 1 14.55 17.67 1.55 o -1 9 1 563.47 552.46 6.88 o 0 9 1 48.99 63.27 8.87 o 1 9 1 338.18 337.75 5.55 o 2 9 1 1765.24 1786.47 24.41 o 3 9 1 49.58 50.04 2.17 o -4 -8 2 47.54 45.40 2.35 o -3 -8 2 430.73 433.25 6.79 o -2 -8 2 237.78 229.66 4.98 o -1 -8 2 334.75 338.83 5.44 o 0 -8 2 2987.61 2977.22 42.81 o 1 -8 2 105.98 104.02 2.54 o 2 -8 2 1.28 2.25 1.13 o 3 -8 2 340.93 337.56 5.79 o -5 -7 2 17.79 17.36 1.34 o -4 -7 2 714.23 705.12 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