#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:52:10 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108107.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_2108107 _cell_angle_alpha 64.087 _cell_angle_beta 67.276 _cell_angle_gamma 69.593 _cell_length_a 6.4948 _cell_length_b 7.4032 _cell_length_c 8.0819 _exptl_crystal_F_000 262.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file eb5060PDD_85Ksup7.hkl _cod_data_source_block PDD_85K _shelx_title ' PDD_85K in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.09 _shelx_f_squared_multiplier 1.000 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 1.13 22.18 3.42 o 2 0 0 26989.65 27722.74 214.94 o 3 0 0 2462.83 2407.36 44.88 o 4 0 0 8214.25 7905.73 145.28 o 5 0 0 5794.80 5494.49 229.45 o 6 0 0 3223.58 3066.11 80.32 o 7 0 0 3953.97 3978.83 100.19 o -7 1 0 1606.07 1540.56 85.58 o -6 1 0 37.39 36.29 8.30 o -5 1 0 3409.36 3445.13 76.65 o -4 1 0 1281.29 1298.87 41.76 o -3 1 0 6714.63 6863.66 160.12 o -2 1 0 2366.21 2513.21 76.05 o -1 1 0 4298.85 4525.03 38.68 o 0 1 0 4732.19 3928.39 97.11 o 1 1 0 53.24 89.64 5.70 o 2 1 0 9755.66 10086.20 263.44 o 3 1 0 59.80 61.79 5.54 o 4 1 0 4421.97 4573.13 64.71 o 5 1 0 4.68 5.95 2.41 o 6 1 0 1101.02 1041.04 70.48 o 7 1 0 101.10 105.47 24.04 o -6 2 0 1.32 3.79 3.40 o -5 2 0 989.86 948.59 56.08 o -4 2 0 2.67 2.90 2.13 o -3 2 0 2149.73 2158.85 47.56 o -2 2 0 48.07 52.58 6.75 o -1 2 0 2403.16 2361.74 28.73 o 0 2 0 1655.03 1547.74 26.74 o 1 2 0 2921.02 2932.81 42.49 o 2 2 0 3547.08 3473.30 63.08 o 3 2 0 1730.41 1800.10 39.84 o 4 2 0 2722.49 2715.00 108.88 o 5 2 0 230.35 227.12 31.42 o 6 2 0 1743.99 1792.56 93.79 o 7 2 0 39.65 131.04 27.55 o -6 3 0 2267.96 2162.24 97.72 o -5 3 0 3437.13 3222.66 108.16 o -4 3 0 2227.38 2207.07 80.45 o 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