#------------------------------------------------------------------------------ #$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $ #$Revision: 259105 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108686.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_2108686 _cell_angle_alpha 112.261 _cell_angle_beta 106.134 _cell_angle_gamma 97.765 _cell_length_a 9.2229 _cell_length_b 12.2226 _cell_length_c 13.0730 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8652 _cod_data_source_file rm50375sup6.hkl _cod_data_source_block 5 _shelx_title ' cu_20141008LZY18_0m in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.90 _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 18531.11 21251.37 963.63 o 2 0 0 9157.35 10423.04 381.97 o 3 0 0 905.99 876.44 47.39 o 4 0 0 885.33 893.50 39.05 o 5 0 0 193.61 131.16 10.99 o 6 0 0 41.03 20.47 8.72 o 7 0 0 0.23 4.96 4.46 o 8 0 0 10.82 10.50 7.77 o 9 0 0 63.56 60.27 7.58 o -10 1 0 13.06 20.47 4.93 o -9 1 0 196.34 242.61 13.27 o -8 1 0 23.94 24.18 7.22 o -7 1 0 1024.54 953.77 37.53 o -6 1 0 1398.07 1259.24 81.31 o -5 1 0 94.61 96.03 7.74 o -4 1 0 0.77 2.65 5.31 o -3 1 0 7.28 3.22 2.95 o -2 1 0 5.13 46.19 7.90 o -1 1 0 517.18 843.84 69.75 o 0 1 0 17028.51 18197.10 759.68 o 1 1 0 2675.50 2700.39 91.67 o 2 1 0 90.37 78.86 5.36 o 3 1 0 1714.04 2157.36 114.86 o 4 1 0 430.92 298.72 19.71 o 5 1 0 1439.33 1186.91 72.78 o 7 1 0 354.70 350.13 12.79 o 8 1 0 47.04 42.92 5.22 o 9 1 0 0.64 0.00 5.69 o -10 2 0 45.68 43.97 6.07 o -9 2 0 465.74 505.23 16.85 o -8 2 0 40.51 43.09 4.55 o -7 2 0 1435.69 1399.63 43.83 o -6 2 0 6076.99 5620.02 239.39 o -5 2 0 2640.69 2760.86 139.50 o -4 2 0 4608.39 5345.06 263.84 o -3 2 0 358.15 474.40 29.89 o -2 2 0 49.36 15.67 3.22 o -1 2 0 417.93 558.63 22.18 o 0 2 0 5507.71 6268.81 197.02 o 1 2 0 116.74 195.57 19.90 o 2 2 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299.28 26.73 o 2 11 0 223.35 216.06 9.82 o -6 12 0 238.48 257.03 10.14 o -5 12 0 280.35 299.23 13.46 o -4 12 0 265.90 297.16 9.71 o -3 12 0 283.64 286.40 9.99 o -2 12 0 803.28 738.78 18.53 o -1 12 0 579.51 559.80 14.88 o 0 12 0 951.96 963.77 76.76 o 1 12 0 0.74 1.19 3.82 o -3 13 0 199.11 208.82 7.33 o -2 13 0 591.39 582.70 14.62 o 1 -13 1 2.59 0.87 3.45 o 2 -13 1 387.71 373.49 12.95 o 3 -13 1 277.30 268.56 10.90 o 4 -13 1 1.79 5.00 3.61 o -2 -12 1 51.34 56.66 13.27 o -1 -12 1 76.52 76.04 4.65 o 0 -12 1 174.82 180.65 6.85 o 1 -12 1 17.71 11.56 3.34 o 2 -12 1 110.95 138.68 6.96 o 3 -12 1 162.12 144.11 11.24 o 4 -12 1 41.12 44.62 3.56 o 5 -12 1 77.75 73.13 4.29 o 6 -12 1 156.66 161.99 5.89 o -3 -11 1 158.72 154.21 10.05 o -2 -11 1 426.86 427.89 12.01 o -1 -11 1 333.97 270.14 9.83 o 0 -11 1 194.03 197.27 8.23 o 1 -11 1 68.58 62.41 3.90 o 2 -11 1 43.25 29.06 3.43 o 3 -11 1 0.05 2.96 2.90 o 4 -11 1 346.47 365.93 9.71 o 5 -11 1 0.94 0.73 2.86 o 6 -11 1 148.45 143.02 9.05 o 7 -11 1 146.69 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