#------------------------------------------------------------------------------ #$Date: 2019-07-20 07:28:51 +0300 (Sat, 20 Jul 2019) $ #$Revision: 217193 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/21/1552118.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_1552118 _cell_angle_alpha 96.702 _cell_angle_beta 92.728 _cell_angle_gamma 98.599 _cell_length_a 5.4399 _cell_length_b 6.3599 _cell_length_c 11.0232 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.7761 _cod_data_source_file zl4031Isup2.hkl _cod_data_source_block I _shelx_title ' eb829_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.57 _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 1405.65 1467.57 16.85 o 2 0 0 62.66 66.71 3.46 o 3 0 0 5939.53 5911.14 64.83 o 4 0 0 1685.26 1650.15 23.59 o 5 0 0 102.52 90.29 4.30 o 6 0 0 234.17 228.71 7.73 o -6 1 0 238.03 228.59 6.43 o -5 1 0 3761.51 3759.46 63.36 o -4 1 0 108.15 100.76 3.24 o -3 1 0 941.11 975.24 12.00 o -2 1 0 15326.13 15005.22 201.15 o -1 1 0 2018.19 2062.35 22.72 o 0 1 0 60.24 58.26 3.46 o 1 1 0 15414.06 14835.33 494.20 o 2 1 0 2819.75 2762.02 30.76 o 3 1 0 583.52 572.52 7.79 o 4 1 0 16.52 16.81 2.12 o 5 1 0 824.47 836.79 14.30 o 6 1 0 360.80 376.23 10.12 o -6 2 0 92.33 91.42 3.96 o -5 2 0 26.10 27.64 2.57 o -4 2 0 5759.49 5730.50 63.52 o -3 2 0 3355.28 3421.60 38.41 o -2 2 0 12.62 10.42 1.02 o -1 2 0 5119.84 5105.79 56.71 o 0 2 0 9433.65 9324.06 192.38 o 1 2 0 2416.29 2532.68 32.98 o 2 2 0 9.85 8.97 0.76 o 3 2 0 1807.07 1747.54 20.72 o 4 2 0 815.98 815.81 17.11 o 5 2 0 1435.38 1449.87 28.36 o 6 2 0 69.23 61.60 5.69 o -6 3 0 2040.07 2080.33 39.65 o -5 3 0 1989.47 2014.55 29.44 o -4 3 0 639.11 640.96 9.21 o -3 3 0 1869.44 1866.77 22.17 o -2 3 0 7385.56 7239.75 79.59 o -1 3 0 306.10 283.00 4.38 o 0 3 0 151.15 146.31 3.52 o 1 3 0 3790.15 3746.49 48.83 o 2 3 0 1515.41 1574.36 22.30 o 3 3 0 1591.47 1589.47 22.97 o 4 3 0 3.04 2.69 1.51 o 5 3 0 147.81 142.75 8.83 o 6 3 0 1009.34 1017.14 23.19 o -6 4 0 235.70 218.41 14.64 o -5 4 0 218.67 212.70 8.14 o -4 4 0 3288.53 3318.21 45.46 o -3 4 0 1519.42 1533.72 18.90 o -2 4 0 337.57 327.03 5.36 o -1 4 0 2800.45 2686.54 69.40 o 0 4 0 811.53 756.98 10.03 o 1 4 0 2584.96 2438.77 53.30 o 2 4 0 20.98 19.12 1.74 o 3 4 0 433.75 419.14 8.44 o 4 4 0 1388.51 1378.85 27.40 o 5 4 0 834.38 853.19 26.03 o -6 5 0 2509.27 2553.15 48.51 o -5 5 0 1027.61 1011.96 26.27 o -4 5 0 329.12 321.85 7.37 o -3 5 0 1164.15 1133.87 18.14 o -2 5 0 1414.87 1404.97 17.96 o -1 5 0 1223.70 1216.43 15.80 o 0 5 0 11.86 10.46 3.95 o 1 5 0 229.29 211.20 7.66 o 2 5 0 1281.37 1276.57 20.05 o 3 5 0 1364.33 1446.22 29.94 o 4 5 0 3.51 5.30 2.00 o -5 6 0 796.76 775.69 19.85 o -4 6 0 715.47 689.89 13.27 o -3 6 0 591.18 594.79 16.04 o -2 6 0 303.70 294.28 7.39 o -1 6 0 100.33 99.93 6.08 o 0 6 0 414.74 408.24 8.49 o 1 6 0 1782.28 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135.73 o 3 0 1 5810.58 5660.90 72.27 o 4 0 1 0.33 1.01 0.67 o 5 0 1 693.17 666.88 12.08 o 6 0 1 2465.55 2504.52 36.44 o -7 1 1 593.11 576.89 15.88 o -6 1 1 80.44 78.54 3.59 o -5 1 1 257.12 240.76 5.93 o -4 1 1 1086.47 1068.48 15.66 o -3 1 1 2630.33 2651.66 30.02 o -2 1 1 2416.78 2487.45 31.97 o -1 1 1 84.11 86.57 3.97 o 0 1 1 1067.15 1028.15 34.80 o 1 1 1 24202.00 22381.22 927.24 o 2 1 1 75.98 80.98 2.09 o 3 1 1 1151.88 1121.97 13.79 o 4 1 1 6016.34 6093.86 78.70 o 5 1 1 782.20 767.73 13.54 o 6 1 1 3.34 3.14 1.26 o -6 2 1 989.73 1002.67 22.23 o -5 2 1 613.97 609.82 11.16 o -4 2 1 2828.37 2830.36 32.68 o -3 2 1 162.95 148.74 2.93 o -2 2 1 2412.29 2522.48 28.40 o -1 2 1 14771.83 13765.98 355.11 o 0 2 1 223.93 222.44 3.40 o 1 2 1 556.89 534.00 7.04 o 2 2 1 13022.13 12639.21 220.59 o 3 2 1 826.31 812.84 10.70 o 4 2 1 17.15 18.83 2.49 o 5 2 1 704.27 691.93 16.18 o 6 2 1 705.43 720.52 17.75 o -6 3 1 870.96 902.63 20.99 o -5 3 1 221.05 212.98 8.48 o -4 3 1 251.77 256.47 4.76 o -3 3 1 8999.24 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