#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:52:10 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108102.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_2108102 _cell_angle_alpha 90.000 _cell_angle_beta 92.216 _cell_angle_gamma 90.000 _cell_length_a 16.2050 _cell_length_b 8.7361 _cell_length_c 16.4295 _exptl_crystal_F_000 1876.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file eb5060TPBHP_295Ksup2.hkl _cod_data_source_block TPBHP_295K _shelx_title ' TPBHP_295K in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 986.97 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 3 0 0 4202.13 4813.24 146.88 o 4 0 0 296511.47 317963.97 4294.37 o 5 0 0 84083.84 80319.99 534.96 o 6 0 0 30480.20 32899.11 400.15 o 7 0 0 2.80 32.14 167.06 o 8 0 0 111265.95 114418.23 797.06 o 9 0 0 150906.42 149609.09 826.44 o 10 0 0 266.00 206.15 187.89 o 11 0 0 2110.85 2131.91 222.96 o 12 0 0 74446.84 76272.91 1294.76 o 13 0 0 18308.14 17702.39 540.16 o 14 0 0 25392.76 27875.74 676.56 o 15 0 0 1464.97 1935.05 556.25 o 16 0 0 1165.92 2029.49 811.46 o 17 0 0 14636.37 15184.01 1014.33 o 18 0 0 309.68 471.05 898.25 o 19 0 0 20.62 72.26 705.70 o 20 0 0 2.97 0.00 889.55 o 2 1 0 44316.45 45061.99 666.48 o 3 1 0 12799.34 13738.97 291.33 o 4 1 0 6010.72 6229.29 111.72 o 5 1 0 648.03 818.21 96.75 o 6 1 0 1066.44 1049.50 108.89 o 7 1 0 3923.06 3793.56 139.32 o 8 1 0 10629.87 10317.20 198.68 o 9 1 0 502.10 502.87 128.72 o 10 1 0 2.28 0.00 129.23 o 11 1 0 8423.43 8225.14 304.87 o 12 1 0 30221.12 29817.73 403.99 o 13 1 0 6377.98 6308.39 277.53 o 14 1 0 13422.06 13249.54 469.27 o 15 1 0 412.03 1073.01 365.94 o 16 1 0 1065.38 1368.20 375.70 o 17 1 0 387.09 526.00 329.77 o 18 1 0 538.16 858.36 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2160.62 133.32 o 3 5 0 9079.31 8953.97 175.64 o 4 5 0 12.27 29.89 68.88 o 5 5 0 7244.55 7266.85 221.58 o 6 5 0 323.09 349.86 169.17 o 7 5 0 535.31 504.66 160.96 o 8 5 0 2068.68 2047.55 254.84 o 9 5 0 2770.17 2919.36 294.68 o 10 5 0 24.16 50.40 256.04 o 11 5 0 1278.18 1374.71 293.53 o 12 5 0 490.85 516.16 282.84 o 13 5 0 1026.27 1288.91 319.36 o 14 5 0 2.24 0.00 315.49 o 15 5 0 251.11 53.46 354.98 o 16 5 0 1705.54 1659.23 408.73 o 17 5 0 667.15 573.15 418.35 o 18 5 0 414.04 129.66 415.50 o 0 6 0 4270.29 4615.29 250.52 o 1 6 0 735.36 811.12 144.08 o 2 6 0 13897.65 13388.84 240.39 o 3 6 0 5930.31 6328.76 260.13 o 4 6 0 95931.45 98314.55 715.21 o 5 6 0 6376.25 5993.52 280.51 o 6 6 0 2258.67 2594.56 260.00 o 7 6 0 17707.40 17756.14 412.46 o 8 6 0 23318.42 23374.48 610.42 o 9 6 0 12965.00 13103.81 436.62 o 10 6 0 8256.08 8327.21 398.16 o 11 6 0 15711.80 15803.90 503.79 o 12 6 0 528.05 607.72 302.62 o 13 6 0 27186.58 26637.02 649.60 o 14 6 0 4071.21 4607.98 401.40 o 15 6 0 140.85 439.49 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