#------------------------------------------------------------------------------ #$Date: 2019-11-30 07:46:31 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/64/1556407.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_1556407 _cell_angle_alpha 90.000 _cell_angle_beta 103.738 _cell_angle_gamma 90.000 _cell_length_a 7.3633 _cell_length_b 12.0641 _cell_length_c 8.9185 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8247 _cod_data_source_file hb4327Isup2.hkl _cod_data_source_block I _shelx_title ' cu_jorge8_0m_a.res in P-1 New: I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -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_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 19886.51 18817.23 753.40 o 4 0 0 86.26 90.80 4.34 o 6 0 0 105.04 103.49 4.97 o 8 0 0 688.82 783.73 45.29 o 1 1 0 362.02 322.42 10.56 o 3 1 0 202.61 170.92 4.44 o 5 1 0 3.78 3.93 0.77 o 7 1 0 142.47 131.13 7.29 o 0 2 0 107.33 100.22 8.23 o 2 2 0 365.50 344.63 8.35 o 4 2 0 411.48 382.55 11.88 o 6 2 0 152.91 136.05 4.61 o 8 2 0 27.63 28.80 3.34 o 1 3 0 1289.23 1249.30 33.34 o 3 3 0 499.50 464.95 18.44 o 5 3 0 107.23 108.29 3.66 o 7 3 0 5.17 2.05 2.33 o 0 4 0 2464.59 2842.60 182.87 o 2 4 0 650.47 669.79 16.22 o 4 4 0 154.08 175.27 6.61 o 6 4 0 127.12 130.17 5.68 o 8 4 0 1.75 1.02 2.18 o 1 5 0 4124.64 4852.40 111.76 o 3 5 0 43.12 42.38 2.16 o 5 5 0 59.95 48.40 4.41 o 7 5 0 2.53 1.90 2.36 o 0 6 0 51.81 86.62 3.19 o 2 6 0 37.77 44.45 1.97 o 4 6 0 128.06 132.02 6.45 o 6 6 0 148.37 145.03 8.00 o 1 7 0 584.80 710.35 16.59 o 3 7 0 111.82 116.06 3.92 o 5 7 0 51.67 53.42 3.07 o 7 7 0 74.88 76.33 4.59 o 0 8 0 105.87 131.82 5.21 o 2 8 0 404.02 431.99 16.55 o 4 8 0 692.71 724.13 23.68 o 6 8 0 147.96 138.68 5.36 o 1 9 0 1.34 1.41 1.09 o 3 9 0 1513.10 1640.80 65.42 o 5 9 0 2009.09 2102.46 72.11 o 0 10 0 0.09 0.53 4.95 o 2 10 0 1.85 2.48 11.47 o 4 10 0 2.06 6.09 4.63 o 6 10 0 29.52 30.33 2.80 o 1 11 0 111.11 110.38 10.99 o 3 11 0 15.56 15.39 3.10 o 5 11 0 0.44 1.56 2.34 o 0 12 0 44.09 54.11 13.18 o 2 12 0 12.15 10.68 2.24 o 4 12 0 0.83 -0.04 1.86 o 1 13 0 11.84 12.98 8.62 o 3 13 0 3.65 -0.04 2.57 o 0 14 0 0.67 3.46 3.72 o 2 14 0 31.24 21.41 7.25 o -8 1 1 17.12 18.29 6.35 o -6 1 1 362.19 321.15 10.95 o -4 1 1 122.90 136.53 3.33 o -2 1 1 2903.06 2370.22 60.04 o 0 1 1 2288.11 2024.76 114.86 o 2 1 1 1630.52 1531.17 43.25 o 4 1 1 1119.42 978.56 31.90 o 6 1 1 23.85 20.44 2.18 o 8 1 1 47.34 51.01 2.63 o -7 2 1 11.67 13.38 4.21 o -5 2 1 577.34 544.69 13.46 o -3 2 1 1158.30 1060.02 25.58 o 1 2 1 1054.50 1008.29 32.88 o 3 2 1 643.24 591.34 15.84 o 5 2 1 0.50 0.24 1.38 o 7 2 1 62.66 69.27 3.33 o -8 3 1 45.27 59.05 7.17 o -6 3 1 335.26 310.77 9.98 o -4 3 1 13.56 18.22 1.18 o -2 3 1 1866.01 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2.08 2.00 8.96 o 1 11 4 11.56 16.54 5.71 o 3 11 4 0.13 2.21 2.32 o -4 12 4 20.50 12.10 7.74 o -2 12 4 1.40 2.05 5.82 o 0 12 4 3.90 7.37 2.86 o 2 12 4 1.34 -2.68 2.68 o -3 13 4 0.51 -27.24 35.83 o -1 13 4 28.35 20.29 6.52 o 1 13 4 19.09 17.52 3.39 o -8 1 5 0.10 -13.81 16.79 o -6 1 5 168.12 155.33 5.72 o -4 1 5 12.79 15.03 1.13 o -2 1 5 1020.12 1037.28 20.85 o 0 1 5 770.29 761.85 19.46 o 2 1 5 37.15 34.90 1.53 o 4 1 5 264.71 235.18 5.74 o 6 1 5 1.00 1.53 1.69 o -7 2 5 26.51 56.55 6.98 o -5 2 5 4.96 3.61 3.17 o -3 2 5 29.65 29.35 1.22 o -1 2 5 142.84 150.05 3.23 o 1 2 5 9.28 14.25 1.24 o 3 2 5 0.32 3.01 2.18 o 5 2 5 94.73 98.99 3.40 o -8 3 5 0.33 -4.13 4.48 o -6 3 5 70.29 94.96 4.65 o -4 3 5 0.26 4.31 1.44 o -2 3 5 936.39 951.57 19.80 o 0 3 5 998.41 977.34 23.70 o 2 3 5 7.17 6.53 2.23 o 4 3 5 180.82 174.71 4.33 o 6 3 5 6.97 6.84 1.45 o -7 4 5 9.58 19.51 4.47 o -5 4 5 2.31 4.02 1.97 o -3 4 5 39.13 36.42 1.70 o -1 4 5 110.31 98.53 2.73 o 1 4 5 34.58 31.63 1.88 o 3 4 5 4.95 3.47 1.83 o 5 4 5 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