#------------------------------------------------------------------------------ #$Date: 2018-01-26 09:51:48 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205694 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108191.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_2108191 _cell_angle_alpha 90.000 _cell_angle_beta 108.657 _cell_angle_gamma 90.000 _cell_length_a 19.8210 _cell_length_b 10.0830 _cell_length_c 19.5720 _exptl_crystal_F_000 2216.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file lo50141bsup4.hkl _cod_data_source_block 1b _shelx_title ' nitros2 in C 1 2/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 18883.94 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3926.07 o 7 3 0 12975.53 10821.45 296.92 o 9 3 0 841.31 853.15 66.71 o 11 3 0 5146.40 4809.09 143.98 o 13 3 0 271.31 320.62 91.24 o 15 3 0 2338.86 2382.23 131.32 o 17 3 0 4662.02 5297.33 206.90 o 19 3 0 2409.01 2790.91 171.70 o 21 3 0 2461.14 2481.49 276.53 o 0 4 0 92686.69 96228.73 6189.95 o 2 4 0 6169.64 5911.65 204.91 o 4 4 0 183707.03 169700.11 6869.80 o 6 4 0 157.50 478.26 64.34 o 8 4 0 111716.69 102517.39 3216.56 o 10 4 0 9095.61 9064.25 342.22 o 12 4 0 33064.21 33566.76 668.42 o 14 4 0 1368.83 1481.24 102.86 o 16 4 0 42018.71 41139.04 940.43 o 18 4 0 39.04 44.51 126.46 o 20 4 0 21359.40 20671.75 608.13 o 1 5 0 53646.84 44501.79 1572.64 o 3 5 0 20808.47 15946.86 432.76 o 5 5 0 15929.53 12725.43 439.04 o 7 5 0 6960.35 6037.16 288.86 o 9 5 0 1134.16 1090.27 117.82 o 11 5 0 7326.95 6553.77 524.44 o 13 5 0 9808.82 10290.25 394.80 o 15 5 0 1791.53 2206.21 128.28 o 17 5 0 2134.41 2114.64 146.22 o 19 5 0 1333.48 1622.49 142.80 o 0 6 0 98258.88 100970.00 4369.41 o 2 6 0 783.97 1700.03 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