#------------------------------------------------------------------------------ #$Date: 2022-03-16 04:56:31 +0200 (Wed, 16 Mar 2022) $ #$Revision: 273718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108934.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_2108934 _cell_angle_alpha 107.907 _cell_angle_beta 95.159 _cell_angle_gamma 118.010 _cell_length_a 10.0639 _cell_length_b 10.2306 _cell_length_c 10.5227 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file aw50643Brsup6.hkl _cod_data_source_block 3Br _shelx_title ' TRYF in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.17 _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 0 170.84 184.90 4.18 o 2 0 0 56.51 64.02 4.60 o 3 0 0 297.69 255.04 7.24 o 4 0 0 3928.76 4085.75 41.72 o 5 0 0 545.96 544.69 9.78 o 6 0 0 229.72 215.56 9.20 o 7 0 0 1175.98 1141.66 26.49 o 8 0 0 2187.72 2254.73 55.13 o 9 0 0 18.16 11.05 8.88 o 10 0 0 155.86 189.91 13.86 o 11 0 0 139.37 189.23 15.07 o -12 1 0 42.29 60.04 12.42 o -11 1 0 174.31 165.78 16.62 o -10 1 0 918.71 921.01 29.63 o -9 1 0 1087.72 1069.35 39.36 o -8 1 0 229.56 234.45 18.84 o -7 1 0 1.66 -0.30 2.92 o -6 1 0 801.43 763.05 16.00 o -5 1 0 1797.48 1721.56 27.92 o -4 1 0 215.40 216.27 14.24 o -3 1 0 110.49 94.27 4.53 o -2 1 0 1529.16 1537.43 19.12 o -1 1 0 6320.13 6369.78 48.38 o 0 1 0 824.83 816.83 8.81 o 1 1 0 10551.63 10806.04 112.41 o 2 1 0 8317.78 8156.32 55.71 o 3 1 0 781.46 789.58 17.66 o 4 1 0 256.72 317.20 13.02 o 5 1 0 1326.85 1291.32 37.52 o 6 1 0 341.83 353.17 9.81 o 7 1 0 1530.56 1514.99 21.96 o 8 1 0 2.05 2.08 5.04 o 9 1 0 285.45 301.60 18.26 o 10 1 0 294.86 263.93 18.28 o -12 2 0 11.70 13.80 8.66 o -11 2 0 462.19 481.22 28.94 o -10 2 0 53.86 27.70 8.02 o -9 2 0 358.15 327.87 17.61 o -8 2 0 521.38 512.80 39.36 o -7 2 0 2006.12 1978.52 30.35 o 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0 186.92 210.15 44.87 o -6 11 0 249.33 235.25 26.56 o -5 11 0 206.22 224.40 19.57 o -4 11 0 209.60 224.68 19.85 o -3 11 0 560.55 550.70 30.02 o -2 11 0 5.75 -6.15 6.15 o -1 11 0 5.25 5.79 7.13 o 0 11 0 489.39 521.55 25.09 o -11 12 0 126.69 132.00 18.19 o -10 12 0 293.76 297.43 23.75 o -9 12 0 91.05 106.89 18.99 o -8 12 0 242.32 235.52 17.81 o -7 12 0 53.25 38.38 12.71 o -6 12 0 309.32 317.22 24.87 o -5 12 0 109.55 119.13 16.36 o -4 12 0 137.55 131.27 31.39 o -3 12 0 1.37 10.17 8.17 o -2 12 0 188.45 155.97 17.51 o -8 13 0 207.63 266.77 33.69 o -7 13 0 172.04 177.34 26.95 o -6 13 0 46.06 50.98 13.02 o 4 -13 1 5.49 -12.40 12.40 o 5 -13 1 481.14 504.69 29.50 o 6 -13 1 106.46 81.13 15.45 o 7 -13 1 223.07 238.90 30.32 o 8 -13 1 132.13 106.89 20.52 o 9 -13 1 476.52 435.54 26.65 o 2 -12 1 90.28 92.53 20.06 o 3 -12 1 14.06 21.43 9.17 o 4 -12 1 1860.55 1938.22 97.40 o 5 -12 1 12.10 15.44 9.16 o 6 -12 1 9.68 1.03 8.09 o 7 -12 1 401.22 437.99 33.08 o 8 -12 1 177.58 157.69 14.61 o 9 -12 1 134.89 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5.40 4.53 o 11 -6 1 5.51 1.48 6.44 o 12 -6 1 447.92 500.10 35.84 o 13 -6 1 238.75 227.51 24.04 o -8 -5 1 324.91 298.02 30.32 o -7 -5 1 404.92 413.18 28.79 o -6 -5 1 775.80 741.46 23.46 o -5 -5 1 38.12 32.38 7.96 o -4 -5 1 2744.25 2663.03 35.70 o -3 -5 1 744.84 759.81 16.82 o -2 -5 1 64.37 71.18 12.25 o -1 -5 1 1755.36 1725.68 26.95 o 0 -5 1 1582.82 1504.15 23.55 o 1 -5 1 195.14 217.00 6.35 o 2 -5 1 1679.20 1700.99 15.14 o 3 -5 1 628.41 536.74 12.91 o 4 -5 1 2119.07 2326.94 24.45 o 5 -5 1 960.19 979.03 15.70 o 6 -5 1 1747.14 1735.17 23.23 o 7 -5 1 177.86 171.18 9.27 o 8 -5 1 1697.09 1663.22 25.45 o 9 -5 1 635.01 656.52 23.79 o 10 -5 1 341.77 347.02 15.16 o 11 -5 1 1044.15 1153.13 54.52 o 12 -5 1 4.75 3.37 8.11 o 13 -5 1 139.17 130.49 18.10 o -9 -4 1 244.31 249.62 29.40 o -8 -4 1 10.94 8.27 10.41 o -7 -4 1 401.98 417.16 19.00 o -6 -4 1 189.96 193.14 21.90 o -5 -4 1 1346.97 1322.87 24.45 o -4 -4 1 3639.81 3533.93 39.34 o -3 -4 1 30.60 30.39 4.10 o -2 -4 1 2417.23 2397.32 30.00 o -1 -4 1 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