#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:23:18 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546652.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_1546652 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.4402 _cell_length_b 20.4402 _cell_length_c 5.7266 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.6577 _cod_data_source_file sj4103Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 526.20 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -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 -1 3 0 36704.41 33928.10 1585.28 o 3 3 0 14303.30 16883.27 1329.12 o -2 4 0 44512.91 44199.18 879.16 o 0 4 0 6880.89 7132.34 344.34 o 2 4 0 7166.45 7989.60 554.16 o 4 4 0 63961.39 63815.80 2070.20 o -3 5 0 93972.44 93918.66 2054.74 o -1 5 0 195238.12 177274.53 2322.98 o 1 5 0 45188.39 45134.85 1191.29 o 3 5 0 20961.96 21708.54 1080.75 o 5 5 0 185.89 244.75 51.15 o -4 6 0 162893.83 153773.64 2200.75 o -2 6 0 590.48 828.64 84.19 o 0 6 0 663.51 1332.38 97.89 o 2 6 0 18124.06 19092.90 862.01 o 4 6 0 84169.24 85971.32 2578.88 o 6 6 0 276889.28 261370.22 6395.21 o -5 7 0 11460.69 11833.02 277.49 o -3 7 0 102271.86 99111.60 1128.61 o -1 7 0 212122.30 193246.42 2634.42 o 1 7 0 198969.83 188659.75 2852.29 o 3 7 0 36861.77 35711.13 1109.21 o 5 7 0 205.56 479.71 76.34 o 7 7 0 4222.64 4832.02 199.13 o -6 8 0 203323.91 190770.20 4700.35 o -4 8 0 101245.53 100990.42 1547.61 o -2 8 0 29292.09 29701.55 569.91 o 0 8 0 4604.16 5736.70 268.36 o 2 8 0 61.99 174.82 55.49 o 4 8 0 57825.48 59668.75 1673.06 o 6 8 0 193937.05 192204.50 2219.58 o 8 8 0 120887.33 121710.02 2716.35 o -7 9 0 28034.98 27646.51 1040.90 o -5 9 0 22027.09 24130.75 489.59 o -3 9 0 20990.61 21070.18 547.98 o -1 9 0 89532.76 90673.45 1343.56 o 1 9 0 56021.04 58164.79 2828.93 o 3 9 0 6280.22 6411.53 554.10 o 5 9 0 18105.64 18096.27 561.07 o 7 9 0 20360.24 20515.82 557.36 o 9 9 0 298.89 411.89 68.10 o -8 10 0 27023.14 27176.37 551.53 o -6 10 0 51821.16 50709.23 1168.75 o -4 10 0 19087.26 19426.27 527.41 o -2 10 0 7401.85 8065.20 412.88 o 0 10 0 51732.34 53876.56 1948.93 o 2 10 0 29809.77 30880.13 1028.40 o 4 10 0 4255.78 4630.08 203.33 o 6 10 0 24692.42 24375.20 958.74 o 8 10 0 14534.11 13694.12 499.98 o 10 10 0 31.24 145.48 57.48 o -9 11 0 45121.19 45150.01 1203.78 o -7 11 0 92460.81 90601.43 2708.34 o -5 11 0 59897.06 58691.68 1714.11 o -3 11 0 6604.81 6956.31 320.02 o -1 11 0 114.17 295.39 132.48 o 1 11 0 236.83 230.93 84.85 o 3 11 0 9052.01 9521.72 570.75 o 5 11 0 81438.16 81420.73 2047.09 o 7 11 0 76938.74 74008.09 1637.61 o 9 11 0 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