#------------------------------------------------------------------------------ #$Date: 2019-05-16 07:29:43 +0300 (Thu, 16 May 2019) $ #$Revision: 215191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021623.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_2021623 _cell_angle_alpha 96.130 _cell_angle_beta 106.880 _cell_angle_gamma 113.570 _cell_length_a 8.9624 _cell_length_b 10.2560 _cell_length_c 13.0700 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7605 _cod_data_source_file lg3237IIsup3.hkl _cod_data_source_block II _shelx_title ' p in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.44 _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 4415.41 4382.79 32.45 o 2 0 0 26266.25 26138.17 281.97 o 3 0 0 12650.60 12735.93 118.76 o 4 0 0 24.74 41.85 3.16 o 5 0 0 6103.17 6195.91 299.54 o 6 0 0 1267.90 1240.67 43.94 o 7 0 0 560.73 528.24 37.77 o 8 0 0 336.89 308.16 15.69 o 9 0 0 62.52 66.63 17.24 o 10 0 0 473.86 442.79 25.45 o -10 1 0 31.36 14.18 10.79 o -9 1 0 303.18 292.95 20.06 o -8 1 0 655.25 617.71 30.03 o -7 1 0 462.76 426.15 23.09 o -6 1 0 2313.24 2412.62 32.28 o -5 1 0 187.86 137.14 11.23 o -4 1 0 3850.31 4058.60 35.39 o -3 1 0 7415.30 7333.74 67.56 o -2 1 0 1654.62 1623.24 12.45 o -1 1 0 6913.97 6631.93 37.69 o 0 1 0 5743.08 4594.33 63.63 o 1 1 0 349.30 306.31 4.25 o 2 1 0 2367.01 2323.56 18.79 o 3 1 0 2259.61 2381.90 23.83 o 4 1 0 712.33 671.14 12.65 o 5 1 0 1806.07 1902.24 39.74 o 6 1 0 0.15 10.20 5.18 o 7 1 0 672.53 737.41 36.27 o 8 1 0 90.23 101.12 22.53 o 9 1 0 130.41 124.71 35.27 o -10 2 0 153.27 168.32 23.37 o -9 2 0 484.22 521.34 42.72 o -8 2 0 212.96 234.08 18.03 o -7 2 0 563.44 554.64 18.66 o -6 2 0 585.45 576.36 26.48 o -5 2 0 2133.60 2239.56 24.61 o -4 2 0 4965.90 4900.10 71.16 o -3 2 0 239.02 264.10 8.96 o -2 2 0 702.98 721.53 7.54 o -1 2 0 8998.17 8870.78 73.77 o 0 2 0 6553.52 6686.38 42.41 o 1 2 0 15828.17 15750.69 134.29 o 2 2 0 521.65 482.53 6.30 o 3 2 0 626.47 646.78 16.17 o 4 2 0 665.21 636.89 17.93 o 5 2 0 160.18 138.52 19.58 o 6 2 0 1030.74 996.70 39.71 o 7 2 0 478.87 458.58 63.12 o 8 2 0 0.03 13.63 6.27 o 9 2 0 126.95 111.76 21.87 o -10 3 0 440.05 374.55 33.65 o -9 3 0 191.64 235.64 42.12 o -8 3 0 385.85 448.85 24.03 o -7 3 0 266.92 260.92 15.15 o -6 3 0 343.65 343.29 10.01 o -5 3 0 2176.53 2126.50 109.27 o -4 3 0 549.04 457.78 12.38 o -3 3 0 138.71 141.80 4.13 o -2 3 0 4339.97 4278.33 26.19 o -1 3 0 984.62 956.88 8.67 o 0 3 0 11672.27 11941.97 69.21 o 1 3 0 3061.90 2969.19 22.13 o 2 3 0 61.88 71.77 5.61 o 3 3 0 1273.20 1301.28 33.45 o 4 3 0 532.57 536.38 24.49 o 5 3 0 265.45 261.88 11.59 o 6 3 0 867.26 902.91 38.38 o 7 3 0 96.02 96.08 22.81 o 8 3 0 115.96 137.38 25.44 o -11 4 0 273.26 268.16 46.52 o -10 4 0 471.76 531.03 27.23 o -9 4 0 17.00 24.70 9.62 o -8 4 0 2643.19 2717.61 102.25 o -7 4 0 608.13 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328.40 24.18 o -4 10 0 1228.34 1280.19 46.35 o -3 10 0 9.75 14.46 7.71 o -2 10 0 645.62 649.15 29.46 o -1 10 0 1075.29 957.25 52.05 o 0 10 0 64.67 53.23 13.03 o 1 10 0 328.14 367.31 34.83 o 2 10 0 12.45 23.83 7.07 o -9 11 0 45.53 32.06 12.87 o -8 11 0 453.07 448.66 19.06 o -7 11 0 702.50 676.16 46.71 o -6 11 0 8.25 3.16 4.77 o -5 11 0 574.69 586.99 26.74 o -4 11 0 544.99 552.91 25.42 o -3 11 0 183.53 165.64 9.86 o -2 11 0 427.16 376.52 30.56 o -1 11 0 85.77 77.53 28.61 o 1 11 0 157.42 126.38 43.04 o -9 12 0 0.99 3.81 4.68 o -8 12 0 404.17 375.01 24.73 o -7 12 0 298.86 287.17 33.80 o -6 12 0 279.08 271.06 38.23 o -5 12 0 800.83 757.43 63.54 o -4 12 0 18.02 18.03 14.48 o -3 12 0 151.60 155.07 46.56 o -2 12 0 183.57 159.19 22.65 o -1 12 0 0.28 9.85 5.16 o -7 13 0 39.30 12.49 14.32 o -6 13 0 323.79 347.03 25.06 o -5 13 0 186.62 154.19 22.84 o -4 13 0 64.86 61.23 16.65 o -3 13 0 297.99 284.78 43.89 o 3 -13 1 154.24 80.67 62.45 o 4 -13 1 250.61 265.83 51.98 o 5 -13 1 321.51 313.88 53.62 o 6 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