#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529218.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529218 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.87295(14) _cell_length_b 16.66399(21) _cell_length_c 11.85043(17) _cod_data_source_file BaHTBA2H2O2.fcf _cod_data_source_block b #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc 0 1 1 41.41 41.15 0.00000 0 2 0 10.31 9.07 180.00000 1 0 1 41.47 42.45 0.00000 0 0 2 0.83 0.86 0.00000 1 1 1 38.36 39.21 0.00000 0 3 1 47.12 46.14 180.00000 1 2 1 66.01 65.46 180.00000 0 2 2 48.33 46.95 180.00000 1 0 2 0.84 0.85 180.00000 1 1 2 51.93 54.50 0.00000 0 4 0 27.66 24.47 0.00000 1 3 1 43.97 43.04 180.00000 1 2 2 89.94 87.40 0.00000 0 1 3 41.32 42.98 0.00000 1 3 2 79.61 81.06 180.00000 2 0 0 134.34 146.83 180.00000 1 0 3 1.45 1.56 0.00000 1 4 1 65.53 66.47 0.00000 0 4 2 41.67 41.49 0.00000 2 1 0 158.57 168.36 0.00000 1 1 3 67.89 70.28 0.00000 2 0 1 26.30 26.17 180.00000 2 1 1 3.27 3.30 180.00000 0 3 3 86.76 84.58 180.00000 0 5 1 2.37 2.33 0.00000 2 2 0 87.61 93.33 180.00000 1 2 3 4.24 4.59 0.00000 2 2 1 101.43 101.01 0.00000 1 4 2 89.31 89.48 180.00000 2 0 2 22.62 22.47 0.00000 0 0 4 28.13 26.69 180.00000 2 1 2 3.99 3.78 0.00000 2 3 0 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0.00000 2 7 1 44.30 44.18 180.00000 3 2 3 0.14 0.14 180.00000 0 2 6 28.65 29.28 0.00000 3 4 2 44.36 44.31 180.00000 2 2 5 11.57 11.63 0.00000 1 0 6 4.99 5.05 0.00000 2 6 3 117.54 120.55 0.00000 1 8 2 54.06 55.86 180.00000 1 1 6 0.24 0.25 180.00000 3 3 3 11.57 11.63 180.00000 3 5 1 25.50 25.27 0.00000 2 5 4 15.57 15.27 180.00000 1 5 5 17.81 17.42 180.00000 2 7 2 28.41 28.02 180.00000 1 2 6 13.10 13.65 180.00000 2 3 5 0.38 0.38 180.00000 0 9 1 73.50 65.78 0.00000 3 0 4 11.75 12.23 180.00000 3 1 4 42.00 44.98 180.00000 3 5 2 35.82 38.04 180.00000 1 3 6 0.39 0.42 180.00000 1 7 4 42.87 44.92 180.00000 3 4 3 17.07 17.78 0.00000 0 4 6 176.80 176.64 180.00000 2 8 0 0.78 0.79 0.00000 1 8 3 3.03 3.09 180.00000 3 2 4 3.13 3.18 0.00000 1 9 1 7.68 7.78 0.00000 2 4 5 16.69 16.92 180.00000 2 8 1 26.22 26.32 180.00000 2 7 3 1.00 1.05 180.00000 3 6 1 47.83 51.58 0.00000 2 6 4 0.28 0.31 0.00000 1 6 5 35.26 37.94 0.00000 1 4 6 2.64 2.71 180.00000 3 3 4 0.71 0.72 0.00000 4 0 0 0.74 0.76 0.00000 2 0 6 4.66 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