#------------------------------------------------------------------------------ #$Date: 2016-12-02 04:09:34 +0200 (Fri, 02 Dec 2016) $ #$Revision: 188820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108019.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_2108019 _audit_creation_date 15-04-24 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 110.938(7) _cell_angle_gamma 90 _cell_length_a 7.3202(7) _cell_length_b 7.765(2) _cell_length_c 7.3247(8) _cod_data_source_file fx5004JB0006sup7.hkl _cod_data_source_block JB0006 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_refinement_weight 1 0 0 665.44 0.00 8.15 l 0.0000E+00 2 0 0 32730.49 24407.56 321.06 o 0.2374E-06 3 0 0 6959.47 6352.69 69.40 o 0.2541E-05 4 0 0 2979.70 2365.75 33.54 o 0.1527E-04 5 0 0 4310.97 4546.61 45.54 o 0.4805E-05 6 0 0 416.86 428.79 19.78 o 0.1329E-02 7 0 0 1393.84 1511.36 36.41 o 0.5244E-04 8 0 0 150.93 85.33 24.46 o 0.5484E-03 1 1 0 291.04 0.00 5.72 l 0.0000E+00 2 1 0 2684.95 2534.85 26.65 o 0.1568E-04 3 1 0 3682.45 3382.09 36.77 o 0.8256E-05 4 1 0 2524.92 2471.60 21.15 o 0.1704E-04 5 1 0 122.08 125.09 5.91 o 0.6535E-03 6 1 0 2209.40 2172.87 29.95 o 0.2319E-04 7 1 0 685.56 647.30 20.12 o 0.5623E-03 8 1 0 407.39 400.41 27.44 o 0.1419E-02 2 2 0 1735.33 1562.34 25.83 o 0.4883E-04 3 2 0 99.77 66.96 3.92 o 0.7425E-03 4 2 0 111.54 82.18 5.37 o 0.6077E-03 5 2 0 40.98 45.24 6.80 o 0.1625E-02 6 2 0 248.40 221.58 11.52 o 0.1088E-02 7 2 0 50.79 48.24 12.23 o 0.1804E-02 8 2 0 -25.91 0.03 41.02 < 0.0000E+00 4 3 0 3003.13 3004.47 41.46 o 0.1156E-04 5 3 0 8.75 4.68 7.80 < 0.0000E+00 6 3 0 776.29 733.79 19.47 o 0.4092E-03 7 3 0 292.58 290.46 22.04 o 0.1463E-02 6 4 0 123.21 144.98 17.77 o 0.7355E-03 7 4 0 919.63 844.35 34.66 o 0.2646E-03 -8 1 1 803.66 751.38 22.93 o 0.3725E-03 -7 1 1 211.63 172.50 12.87 o 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