#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206456.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_2206456_Fobs loop_ _publ_author_name 'Dobrza\'nska, Liliana' _publ_section_title ; cis-(Carbonato-\k^2^O,O')(rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^N)chromium(III) bromide monohydrate ; _journal_coeditor_code HK6026 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1625 _journal_page_last m1627 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.334 _cell_angle_beta 90.305 _cell_angle_gamma 111.828 _cell_length_a 8.6328 _cell_length_b 10.9239 _cell_length_c 13.2965 _exptl_crystal_F_000 518.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file hk6026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.70 _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 29.17 28.49 4.84 o 2 0 0 12924.88 15533.16 157.51 o 3 0 0 988.31 994.58 26.35 o 4 0 0 14547.92 16654.97 182.84 o 5 0 0 2141.06 2207.93 48.90 o 6 0 0 677.43 713.69 32.54 o 7 0 0 970.67 1025.46 50.09 o 8 0 0 3.45 9.00 22.56 o 9 0 0 41.69 72.42 45.21 o 10 0 0 131.23 172.08 60.20 o -10 1 0 209.95 352.74 75.47 o -9 1 0 360.55 387.14 70.80 o -8 1 0 883.11 970.91 52.77 o -7 1 0 804.92 914.56 47.79 o -6 1 0 1538.74 1666.00 44.80 o -5 1 0 37.95 47.99 12.00 o -4 1 0 19238.99 21925.32 228.04 o -3 1 0 765.58 787.80 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77.21 96.15 29.11 o -1 11 0 369.27 409.49 158.01 o 0 11 0 20.51 46.07 34.06 o 1 11 0 170.38 193.84 47.99 o -8 12 0 327.64 265.06 77.05 o -7 12 0 674.62 908.73 84.36 o -6 12 0 13.85 11.94 53.95 o -5 12 0 554.24 588.88 142.03 o -4 12 0 208.40 285.63 51.76 o -3 12 0 9.90 -52.05 62.08 o -2 12 0 5.17 38.64 38.68 o -1 12 0 15.73 17.23 37.26 o 0 12 0 2.09 13.99 34.35 o -7 13 0 88.66 42.34 112.93 o -6 13 0 512.89 552.64 72.43 o -5 13 0 28.37 14.02 49.57 o -4 13 0 14.64 -19.63 53.41 o -3 13 0 29.09 -35.27 76.05 o -2 13 0 124.47 160.83 61.79 o 1 -13 1 242.51 258.06 75.71 o 2 -13 1 724.44 509.63 279.62 o 3 -13 1 170.02 4.88 77.05 o 4 -13 1 411.18 564.08 108.33 o 5 -13 1 204.79 216.83 52.24 o 6 -13 1 519.06 628.84 73.81 o 7 -13 1 5.41 62.14 39.72 o 0 -12 1 916.46 859.20 80.43 o 1 -12 1 68.98 85.19 39.90 o 2 -12 1 911.23 889.60 472.98 o 3 -12 1 198.32 114.10 71.30 o 4 -12 1 691.95 739.48 70.97 o 5 -12 1 266.06 334.21 54.77 o 6 -12 1 396.19 444.75 77.29 o 7 -12 1 151.06 156.20 49.09 o 8 -12 1 79.77 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