#------------------------------------------------------------------------------ #$Date: 2018-09-22 05:12:27 +0300 (Sat, 22 Sep 2018) $ #$Revision: 211110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242639.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_2242639 _cell_angle_alpha 90.000 _cell_angle_beta 106.374 _cell_angle_gamma 90.000 _cell_length_a 15.1582 _cell_length_b 12.3530 _cell_length_c 24.2353 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.6959 _cod_data_source_file lh58801sup2.hkl _cod_data_source_block 1 _shelx_title ' 18043zz in P2(1)/c Following PLATON/SQUEEZE minus solvent' _shelx_refln_list_code 4 _shelx_f_calc_maximum 501.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-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 2 0 0 163507.83 161898.17 3426.83 o 3 0 0 1957.31 2185.34 40.53 o 4 0 0 56495.76 56267.77 1040.09 o 5 0 0 39037.79 39597.04 738.81 o 6 0 0 64020.41 64488.40 1246.03 o 7 0 0 84661.53 81050.89 1490.08 o 8 0 0 42167.86 41746.68 962.63 o 9 0 0 26764.84 24873.82 544.39 o 10 0 0 13348.34 12084.01 280.19 o 11 0 0 785.86 746.40 42.10 o 12 0 0 5766.60 5412.65 160.31 o 13 0 0 406.78 583.11 72.52 o 14 0 0 2610.35 2301.07 125.20 o 15 0 0 5935.80 5788.62 186.32 o 16 0 0 5320.53 5611.83 194.67 o 17 0 0 4531.15 4616.81 182.60 o 18 0 0 2453.86 2711.34 158.43 o 19 0 0 2159.06 1906.07 139.59 o 20 0 0 87.20 82.39 97.55 o 2 1 0 66271.76 63772.68 2031.37 o 3 1 0 117691.04 113395.06 1811.93 o 4 1 0 164548.89 164243.70 2778.21 o 5 1 0 61731.48 60833.60 739.23 o 6 1 0 14975.59 15013.08 185.57 o 7 1 0 7776.28 9113.12 125.96 o 8 1 0 2230.89 2336.35 46.63 o 9 1 0 3954.79 4009.87 66.76 o 10 1 0 11543.17 10897.08 206.22 o 11 1 0 15282.23 14333.27 296.14 o 12 1 0 11924.46 12118.07 202.18 o 13 1 0 10818.31 11141.23 190.63 o 14 1 0 9610.25 9738.77 177.78 o 15 1 0 3386.71 3321.00 104.09 o 16 1 0 587.95 475.05 59.95 o 17 1 0 3.06 -13.93 53.85 o 18 1 0 406.36 501.31 69.70 o 19 1 0 885.29 951.01 82.00 o 20 1 0 1583.00 1581.11 112.40 o 0 2 0 168516.19 170726.58 3632.73 o 1 2 0 52480.46 53732.04 1220.26 o 2 2 0 25770.34 26020.92 345.11 o 3 2 0 1250.11 1945.98 39.29 o 4 2 0 2805.54 3509.43 55.30 o 5 2 0 4494.00 4147.70 59.03 o 6 2 0 31412.38 31452.39 394.36 o 7 2 0 53607.46 52153.49 644.28 o 8 2 0 42256.02 40933.64 509.88 o 9 2 0 28202.12 26861.02 322.63 o 10 2 0 21014.89 20143.22 365.93 o 11 2 0 3964.14 3776.95 92.27 o 12 2 0 190.33 117.83 37.55 o 13 2 0 444.10 657.32 64.83 o 14 2 0 4797.07 4558.86 115.45 o 15 2 0 8727.30 8829.61 173.35 o 16 2 0 7132.00 7222.52 159.61 o 17 2 0 6105.20 6209.30 153.44 o 18 2 0 3823.57 3926.58 134.74 o 19 2 0 2213.71 2035.26 105.62 o 20 2 0 167.22 38.13 69.84 o 1 3 0 22696.42 24098.88 325.48 o 2 3 0 4924.39 5922.37 252.28 o 3 3 0 61610.65 62746.15 823.44 o 4 3 0 30637.33 31469.85 464.17 o 5 3 0 43313.02 42980.83 531.95 o 6 3 0 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6737.26 152.50 o 2 8 0 7795.45 7821.64 151.40 o 3 8 0 1029.03 1042.63 53.50 o 4 8 0 251.09 363.16 60.62 o 5 8 0 2071.41 2062.98 122.72 o 6 8 0 3252.90 3166.83 101.71 o 7 8 0 7037.52 6904.43 166.46 o 8 8 0 10710.26 10507.53 238.88 o 9 8 0 5550.16 5794.20 178.29 o 10 8 0 3207.51 3458.61 111.19 o 11 8 0 804.96 823.05 89.59 o 12 8 0 24.11 30.07 56.04 o 13 8 0 998.91 1241.25 89.66 o 14 8 0 849.38 837.37 96.93 o 15 8 0 1751.32 1883.73 188.89 o 16 8 0 1696.87 1616.25 110.80 o 17 8 0 2425.01 2263.48 173.83 o 18 8 0 900.70 787.45 115.98 o 1 9 0 2614.86 2849.29 97.29 o 2 9 0 3023.13 3165.57 90.12 o 3 9 0 2489.47 2433.96 85.27 o 4 9 0 3962.98 3939.27 102.50 o 5 9 0 8573.64 8626.15 172.31 o 6 9 0 16402.62 15527.43 306.05 o 7 9 0 3140.91 3214.53 112.24 o 8 9 0 191.61 321.48 55.88 o 9 9 0 3354.31 3253.21 110.06 o 10 9 0 1836.12 1810.52 92.61 o 11 9 0 1132.58 1260.56 100.84 o 12 9 0 864.69 951.36 94.10 o 13 9 0 1576.32 1799.25 148.21 o 14 9 0 779.24 991.54 93.78 o 15 9 0 400.39 419.82 97.19 o 16 9 0 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