#------------------------------------------------------------------------------ #$Date: 2019-06-18 14:15:56 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216067 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108432.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_2108432 _cell_angle_alpha 90 _cell_angle_beta 123.80(2) _cell_angle_gamma 90 _cell_length_a 13.30(2) _cell_length_b 12.660(18) _cell_length_c 7.89(2) _exptl_crystal_F_000 680 _reflns_d_resolution_high 0.7232 _cod_data_source_file dk5062IVsup5.hkl _cod_data_source_block IV _shelx_title '4-APCA at 245 K modulated structure' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_ssg_id 'x1, x2, x3, x4' 'x1, -x2, x3+1/2, -x4' 'x1+1/2, x2+1/2, x3, x4' 'x1+1/2, -x2+1/2, x3+1/2, -x4' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 0 39681.10 39454.10 238.08 o -2 0 0 0 39503.50 40233.40 236.78 o -4 0 0 0 397.49 459.05 12.25 o 4 0 0 1 259.22 412.57 30.20 o 6 0 0 0 23967.60 23860.10 328.85 o -6 0 0 0 24104.30 24387.60 168.91 o 6 0 0 1 4597.10 3830.12 114.03 o -6 0 0 1 4604.50 3956.53 36.29 o 8 0 0 0 8627.84 9044.69 237.65 o -8 0 0 0 8655.12 9721.07 239.43 o 8 0 0 1 5346.73 5292.54 65.10 o -8 0 0 1 5322.32 5445.81 115.32 o 10 0 0 0 381.07 434.45 60.06 o -10 0 0 0 413.45 458.90 60.95 o 10 0 0 1 336.16 277.04 16.80 o -10 0 0 1 308.12 285.69 16.90 o 12 0 0 0 1219.81 1082.13 106.10 o -12 0 0 0 1257.48 1255.59 109.06 o 12 0 0 1 495.85 574.48 27.58 o -12 0 0 1 518.60 655.45 35.44 o 3 1 0 0 2329.66 1940.36 18.33 o -3 1 0 0 2227.61 1976.09 65.09 o 3 1 0 1 192.20 171.10 6.85 o -3 1 0 1 190.81 168.01 6.75 o 5 1 0 0 12901.40 13948.40 222.73 o -5 1 0 0 12906.50 13964.90 154.03 o 7 1 0 -1 2532.62 2798.91 95.91 o -7 1 0 -1 2538.22 3019.93 81.43 o 7 1 0 0 14593.80 14971.70 76.08 o -7 1 0 0 14636.00 15488.30 180.59 o 7 1 0 1 3323.34 3469.91 41.52 o -7 1 0 1 3342.15 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295.46 26.98 o 0 6 0 0 22646.80 21778.90 304.38 o 2 6 0 0 9145.60 8671.86 153.71 o -2 6 0 0 9155.08 8764.62 60.05 o 2 6 0 1 213.40 149.20 11.46 o 4 6 0 -1 725.35 647.01 23.88 o -4 6 0 -1 728.86 581.26 35.31 o 4 6 0 0 5603.85 5807.75 98.11 o -4 6 0 0 5524.43 5668.00 52.14 o 4 6 0 1 614.89 660.18 19.74 o -4 6 0 1 641.57 635.03 15.15 o 6 6 0 -1 2928.04 3018.36 37.78 o -6 6 0 -1 2905.86 2880.48 51.71 o 6 6 0 0 8631.97 9466.31 198.76 o -6 6 0 0 8698.42 9107.24 263.29 o 6 6 0 1 1943.90 2095.89 68.35 o -6 6 0 1 1975.49 1850.92 266.37 o 8 6 0 -1 1417.31 1524.54 42.33 o -8 6 0 -1 1409.02 1494.07 112.70 o 8 6 0 0 2284.35 2184.66 181.73 o -8 6 0 0 2308.10 2257.43 142.26 o 10 6 0 -1 385.20 455.89 21.01 o -10 6 0 -1 383.79 426.76 73.79 o 10 6 0 0 519.74 465.41 37.11 o -10 6 0 0 481.61 476.42 42.75 o 10 6 0 1 258.77 384.83 41.89 o -10 6 0 1 246.38 351.73 51.87 o 12 6 0 -1 1146.76 1218.13 60.07 o -12 6 0 -1 1159.49 1322.68 142.60 o 12 6 0 0 606.87 625.10 27.83 o -12 6 0 0 597.79 666.78 73.01 o 1 7 0 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