#------------------------------------------------------------------------------ #$Date: 2017-01-07 04:23:26 +0200 (Sat, 07 Jan 2017) $ #$Revision: 189992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241996.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_2241996 _cell_angle_alpha 105.874 _cell_angle_beta 95.080 _cell_angle_gamma 115.249 _cell_length_a 8.7644 _cell_length_b 9.2002 _cell_length_c 13.1212 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file is5468Isup2.hkl _cod_data_source_block I _shelx_title ' heptazethrene' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2647.95 2419.92 31.38 o 2 0 0 1322.67 1180.04 4.33 o 3 0 0 1369.42 1390.19 7.13 o 4 0 0 33.03 48.54 0.45 o 5 0 0 79.02 73.04 0.69 o 6 0 0 104.61 101.55 1.17 o 7 0 0 308.28 295.77 2.47 o 8 0 0 0.54 0.56 0.20 o 9 0 0 14.30 18.51 0.50 o -9 1 0 14.34 13.69 0.29 o -8 1 0 8.70 8.36 0.20 o -7 1 0 1.05 1.08 0.20 o -6 1 0 75.37 90.64 0.88 o -5 1 0 390.65 359.02 2.45 o -4 1 0 353.30 325.35 2.33 o -3 1 0 60.98 49.86 0.51 o -2 1 0 40.88 26.19 0.25 o -1 1 0 951.44 831.56 3.15 o 0 1 0 3387.56 2998.11 16.94 o 1 1 0 21497.87 12691.19 234.70 o 2 1 0 4531.51 4341.78 49.00 o 3 1 0 1115.79 1083.87 10.89 o 4 1 0 567.95 598.13 4.82 o 5 1 0 3.94 3.84 0.17 o 6 1 0 5.36 5.60 0.20 o 7 1 0 7.60 8.10 0.22 o 8 1 0 162.34 155.46 2.73 o -10 2 0 112.27 105.67 0.77 o -9 2 0 0.41 0.91 0.19 o -8 2 0 43.63 44.24 0.59 o -7 2 0 2.70 3.02 0.20 o -6 2 0 35.54 34.49 0.34 o -5 2 0 56.93 68.10 0.88 o -4 2 0 7.78 6.58 0.26 o -3 2 0 14.29 10.76 0.19 o -2 2 0 4.50 5.73 0.10 o -1 2 0 31.88 14.05 0.17 o 0 2 0 1964.98 1840.81 8.35 o 1 2 0 757.92 686.75 7.64 o 2 2 0 479.12 544.91 3.54 o 3 2 0 1101.51 1141.75 4.42 o 4 2 0 127.71 139.05 0.85 o 5 2 0 34.57 38.94 0.31 o 6 2 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