#------------------------------------------------------------------------------ #$Date: 2019-06-18 14:15:45 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216066 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108431.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_2108431 _cell_angle_alpha 90 _cell_angle_beta 123.8(2) _cell_angle_gamma 90 _cell_length_a 13.33(2) _cell_length_b 12.690(9) _cell_length_c 7.87(2) _exptl_crystal_F_000 680 _reflns_d_resolution_high 0.7194 _cod_data_source_file dk5062IIIsup4.hkl _cod_data_source_block III _shelx_title '4-APCA at 260 K modulated structure' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.15 _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 41991.60 41170.50 153.79 o -2 0 0 0 41966.00 41847.80 153.83 o 2 0 0 1 433.14 545.52 6.39 o -2 0 0 1 440.24 525.37 8.13 o 4 0 0 0 372.22 619.08 6.72 o -4 0 0 0 510.14 613.67 19.15 o 4 0 0 1 347.74 332.86 4.09 o -4 0 0 1 320.63 331.95 3.18 o 6 0 0 0 23572.10 23687.40 98.51 o -6 0 0 0 23579.30 23919.80 144.21 o 6 0 0 1 3776.92 3644.35 25.63 o -6 0 0 1 3770.20 3613.65 34.05 o 8 0 0 0 10453.90 10797.00 152.18 o -8 0 0 0 10345.80 10887.40 149.15 o 8 0 0 1 4667.44 4801.03 24.10 o -8 0 0 1 4726.69 4700.66 47.98 o 10 0 0 0 548.81 583.86 28.47 o -10 0 0 0 575.01 564.27 26.37 o 10 0 0 1 324.32 307.55 7.49 o -10 0 0 1 356.98 307.14 18.71 o 12 0 0 0 1279.40 1208.70 45.79 o -12 0 0 0 1330.06 1238.18 43.49 o 12 0 0 1 454.98 454.37 15.10 o -12 0 0 1 455.85 489.94 9.74 o 1 1 0 1 136.77 120.90 2.17 o -1 1 0 1 136.56 120.10 6.18 o 3 1 0 -1 88.50 70.91 2.28 o -3 1 0 -1 86.83 69.91 2.96 o 3 1 0 0 1978.07 1987.13 8.69 o -3 1 0 0 1940.93 1976.18 15.02 o 3 1 0 1 233.49 203.03 3.16 o -3 1 0 1 224.41 210.36 7.47 o 5 1 0 -1 588.76 654.96 8.70 o 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2480.27 21.16 o -3 9 0 0 2279.48 2479.91 27.91 o 3 9 0 1 342.76 376.96 13.83 o -3 9 0 1 343.36 387.34 6.10 o 5 9 0 -1 173.74 164.82 22.57 o -5 9 0 -1 166.56 159.59 4.93 o 5 9 0 0 2532.71 2323.85 21.98 o -5 9 0 0 2518.08 2415.90 19.22 o 5 9 0 1 845.27 874.43 21.64 o -5 9 0 1 821.90 862.13 14.38 o 7 9 0 -1 102.43 83.34 17.55 o -7 9 0 -1 85.90 94.84 15.22 o 7 9 0 0 1196.01 1017.47 15.08 o -7 9 0 0 1191.54 970.05 41.24 o 7 9 0 1 265.68 235.47 10.69 o -7 9 0 1 270.49 280.32 23.70 o -9 9 0 -1 54.10 48.45 12.72 o 9 9 0 0 111.67 112.07 10.98 o -9 9 0 0 106.80 99.68 15.85 o 9 9 0 1 117.81 103.68 12.90 o -9 9 0 1 139.66 94.29 16.41 o 11 9 0 -1 93.99 84.04 5.30 o -11 9 0 -1 96.77 92.30 10.97 o 0 10 0 0 889.29 1151.23 33.46 o 2 10 0 -1 135.27 96.26 14.04 o -2 10 0 -1 134.03 91.58 4.62 o 2 10 0 0 113.57 66.82 10.27 o -2 10 0 0 112.83 84.71 3.13 o 2 10 0 1 36.56 64.32 4.77 o -2 10 0 1 38.32 55.82 5.14 o 4 10 0 -1 202.21 222.93 6.73 o -4 10 0 -1 210.03 194.81 8.66 o 4 10 0 0 1458.98 1543.74 22.51 o 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