#------------------------------------------------------------------------------ #$Date: 2016-07-13 04:27:27 +0300 (Wed, 13 Jul 2016) $ #$Revision: 184416 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241759.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_2241759 _cell_angle_alpha 90.000 _cell_angle_beta 111.953 _cell_angle_gamma 90.000 _cell_length_a 12.5318 _cell_length_b 13.8181 _cell_length_c 7.1159 _exptl_crystal_F_000 1180.00 _reflns_d_resolution_high 0.7842 _cod_data_source_file pj2032Isup2.hkl _cod_data_source_block I _shelx_title ' zid40 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.96 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 36661.28 42389.21 683.52 o 4 0 0 159896.30 172065.47 1120.76 o 6 0 0 5060.44 5258.56 116.46 o 8 0 0 19861.79 20742.27 261.89 o 10 0 0 6160.40 5993.51 83.40 o 12 0 0 1214.96 1211.02 46.64 o 14 0 0 5326.84 4923.20 176.90 o 1 1 0 267.04 332.08 34.84 o 3 1 0 42649.45 44745.28 609.96 o 5 1 0 49567.44 52174.25 457.72 o 7 1 0 33615.68 33981.45 355.93 o 9 1 0 10030.50 10173.83 72.20 o 11 1 0 9753.56 9687.04 117.67 o 13 1 0 6130.59 6010.81 73.29 o 0 2 0 20006.53 18337.64 80.06 o 2 2 0 11480.69 11540.46 835.01 o 4 2 0 16531.37 17670.38 631.73 o 6 2 0 5121.27 4775.10 121.43 o 8 2 0 1995.01 2005.68 121.29 o 10 2 0 2392.80 2393.54 55.02 o 12 2 0 576.65 583.46 30.20 o 14 2 0 229.08 298.32 20.07 o 1 3 0 1335.60 1427.58 59.94 o 3 3 0 48122.24 47038.47 1196.53 o 5 3 0 34385.67 35245.87 1901.32 o 7 3 0 56836.56 57077.56 1792.40 o 9 3 0 5197.28 5317.63 178.05 o 11 3 0 5253.22 5087.41 84.90 o 13 3 0 103.61 54.00 36.38 o 0 4 0 32777.89 30299.04 147.40 o 2 4 0 233129.56 230040.69 1997.21 o 4 4 0 1282.74 1088.13 33.46 o 6 4 0 59735.71 61891.98 2199.90 o 8 4 0 733.70 720.93 71.94 o 10 4 0 399.11 524.31 38.09 o 12 4 0 3548.79 3283.28 75.71 o 14 4 0 1138.30 973.25 49.48 o 1 5 0 1076.49 736.65 77.05 o 3 5 0 20629.13 21406.16 858.28 o 5 5 0 29831.78 28824.86 2193.00 o 7 5 0 3331.02 3290.30 152.41 o 9 5 0 25258.05 25225.83 479.10 o 11 5 0 5051.66 5252.10 240.21 o 13 5 0 10347.09 10482.60 141.55 o 0 6 0 3736.54 4415.69 69.74 o 2 6 0 1276.77 1463.60 30.15 o 4 6 0 2847.04 2597.30 191.61 o 6 6 0 12902.47 12520.80 616.22 o 8 6 0 9540.91 9619.92 515.88 o 10 6 0 3430.10 3578.84 71.92 o 12 6 0 176.10 225.68 13.56 o 1 7 0 15365.08 14072.39 329.88 o 3 7 0 448.62 560.99 37.58 o 5 7 0 21157.10 21087.12 1217.27 o 7 7 0 998.30 978.44 35.22 o 9 7 0 4912.31 4722.27 79.39 o 11 7 0 35.42 61.27 12.25 o 13 7 0 67.26 70.30 21.20 o 0 8 0 16727.07 15836.35 155.50 o 2 8 0 3577.57 3337.56 54.37 o 4 8 0 6531.13 6274.00 363.79 o 6 8 0 3373.76 3549.31 61.23 o 8 8 0 5797.10 5526.73 295.44 o 10 8 0 573.51 577.46 28.51 o 12 8 0 562.43 546.14 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1417.41 1373.04 54.58 o 6 14 0 11704.92 11319.22 236.02 o 8 14 0 65.70 129.64 14.09 o 1 15 0 1368.84 1483.13 53.35 o 3 15 0 1787.93 1688.26 78.91 o 5 15 0 6342.43 6805.66 115.79 o 7 15 0 4396.09 4707.15 135.52 o 0 16 0 4913.35 4973.95 138.17 o 2 16 0 135.71 159.32 13.51 o 4 16 0 2876.28 3070.53 80.96 o 6 16 0 517.71 522.30 31.96 o 1 17 0 845.32 912.01 49.27 o 3 17 0 465.58 614.38 34.49 o -15 1 1 3599.67 4099.24 123.45 o -13 1 1 938.55 941.46 36.44 o -11 1 1 3.51 34.13 10.77 o -9 1 1 886.27 945.16 41.72 o -7 1 1 6757.02 6636.77 47.49 o -5 1 1 6128.21 6965.00 120.86 o -3 1 1 35774.63 35891.95 419.02 o -1 1 1 5356.30 5468.20 172.23 o 1 1 1 28851.99 30165.07 528.73 o 3 1 1 1202.18 1384.69 17.30 o 5 1 1 5697.28 5334.22 52.37 o 7 1 1 7637.27 7566.33 82.20 o 9 1 1 11740.22 11953.65 86.09 o 11 1 1 8837.65 9072.07 82.49 o 13 1 1 3405.31 3228.62 93.23 o -14 2 1 5252.06 5484.15 238.20 o -12 2 1 6749.43 7001.42 164.88 o -10 2 1 12609.86 12996.08 120.47 o -8 2 1 19443.52 19012.80 258.29 o -6 2 1 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2992.41 107.18 o 0 4 1 69790.82 66218.38 1240.54 o 2 4 1 542.23 476.09 23.16 o 4 4 1 1019.10 1369.67 190.31 o 6 4 1 23734.08 23016.00 951.13 o 8 4 1 844.46 913.02 34.27 o 10 4 1 6538.09 6264.78 325.07 o 12 4 1 1803.19 1873.67 60.14 o -13 5 1 0.16 49.72 26.31 o -11 5 1 177.55 235.04 42.05 o -9 5 1 1311.05 1230.87 38.55 o -7 5 1 196.51 219.19 25.89 o -5 5 1 10484.77 10306.03 381.92 o -3 5 1 2316.42 2500.96 97.89 o -1 5 1 25.21 172.62 48.75 o 1 5 1 2183.08 2169.02 117.01 o 3 5 1 10.56 42.12 7.98 o 5 5 1 3247.40 3346.54 164.64 o 7 5 1 232.11 210.81 19.67 o 9 5 1 2928.72 2834.51 62.11 o 11 5 1 3962.15 3851.47 137.98 o 13 5 1 2577.92 2521.02 74.06 o -14 6 1 2719.34 2562.26 74.96 o -12 6 1 4292.72 4392.14 131.68 o -10 6 1 7772.51 7451.23 373.36 o -8 6 1 15665.03 16052.27 867.34 o -6 6 1 9648.36 9300.98 642.89 o -4 6 1 35702.50 34238.25 1297.53 o -2 6 1 5589.60 5436.46 153.84 o 0 6 1 19074.12 17910.65 442.90 o 2 6 1 31.23 64.37 12.03 o 4 6 1 15012.09 15230.19 1057.32 o 6 6 1 3902.12 3848.01 111.93 o 8 6 1 21.80 41.92 17.57 o 10 6 1 3477.61 3553.76 77.49 o 12 6 1 3473.89 3417.35 142.72 o -13 7 1 7721.84 7864.34 150.09 o -11 7 1 10360.91 10233.16 216.34 o -9 7 1 3061.06 3127.95 252.62 o -7 7 1 4526.59 4331.13 406.13 o -5 7 1 1362.29 1381.23 119.27 o -3 7 1 3398.08 3588.85 57.20 o -1 7 1 37460.62 35585.69 155.82 o 1 7 1 38061.94 34870.09 1598.29 o 3 7 1 68947.71 65651.91 2898.25 o 5 7 1 35274.56 34853.95 2109.97 o 7 7 1 31095.01 31007.70 1794.99 o 9 7 1 4515.92 4410.72 80.15 o 11 7 1 2020.29 2110.49 81.08 o -12 8 1 159.64 186.68 14.34 o -10 8 1 6010.52 5839.96 271.12 o -8 8 1 10635.47 10716.15 448.18 o -6 8 1 39162.39 39042.23 2042.72 o -4 8 1 11092.76 10395.66 571.22 o -2 8 1 59956.49 56281.31 1639.39 o 0 8 1 11229.07 10925.49 92.76 o 2 8 1 30007.49 29497.84 1157.98 o 4 8 1 11664.60 11238.55 764.63 o 6 8 1 262.38 323.76 17.27 o 8 8 1 13284.33 13384.06 603.91 o 10 8 1 3128.26 3320.60 311.79 o 12 8 1 4779.00 4681.38 159.30 o -13 9 1 301.49 328.29 38.46 o -11 9 1 43.24 105.72 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