#------------------------------------------------------------------------------ #$Date: 2017-03-02 07:38:46 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192757 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242044.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_2242044 _cell_angle_alpha 90.000 _cell_angle_beta 96.607 _cell_angle_gamma 90.000 _cell_length_a 13.6319 _cell_length_b 16.2211 _cell_length_c 15.7201 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8143 _cod_data_source_file wm5369IIIsup4.hkl _cod_data_source_block III _shelx_title ' TA2AG IPDS -50DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 577.31 _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 119457.50 110036.86 2308.47 o 4 0 0 183162.11 181667.89 5531.69 o 6 0 0 258013.20 265543.94 5680.62 o 8 0 0 43907.36 41920.66 970.43 o 10 0 0 69778.94 69697.42 1060.16 o 12 0 0 3547.69 3922.57 720.58 o 14 0 0 10261.32 9672.31 1107.71 o 16 0 0 105.91 -433.24 1116.09 o 1 1 0 257192.67 229413.12 5770.17 o 3 1 0 35526.43 35507.88 848.24 o 5 1 0 45631.68 43899.91 702.85 o 7 1 0 62163.38 63239.73 765.06 o 9 1 0 42544.44 42296.01 656.90 o 11 1 0 16218.32 16475.91 573.32 o 13 1 0 2349.87 2292.48 620.88 o 15 1 0 983.24 755.72 743.13 o 0 2 0 18118.97 14811.94 1179.59 o 2 2 0 127.52 342.77 400.84 o 4 2 0 13280.88 14053.25 528.35 o 6 2 0 3829.72 3872.20 363.79 o 8 2 0 1499.86 1342.16 415.36 o 10 2 0 1380.36 1341.59 419.10 o 12 2 0 4882.10 5015.96 512.02 o 14 2 0 1309.77 1361.97 756.46 o 16 2 0 16.42 40.62 959.03 o 1 3 0 539.91 228.37 422.29 o 3 3 0 27007.51 29093.00 689.12 o 5 3 0 6262.78 6379.48 429.33 o 7 3 0 555.41 415.42 371.23 o 9 3 0 864.54 1017.57 377.93 o 11 3 0 9806.55 9084.79 541.52 o 13 3 0 5145.07 5180.41 581.01 o 15 3 0 420.82 157.37 930.20 o 0 4 0 42242.04 43239.70 1864.51 o 2 4 0 30429.91 30573.70 644.64 o 4 4 0 547.90 641.61 317.25 o 6 4 0 3370.02 3412.06 353.73 o 8 4 0 1001.39 697.14 410.35 o 10 4 0 2095.52 1927.60 393.29 o 12 4 0 9826.49 9279.11 647.50 o 14 4 0 4081.94 4230.49 700.22 o 16 4 0 841.97 1084.70 1067.93 o 1 5 0 67328.91 70431.77 1244.62 o 3 5 0 46293.57 49017.76 1028.95 o 5 5 0 454.65 493.82 283.37 o 7 5 0 16256.51 16933.97 526.45 o 9 5 0 5589.11 5799.40 502.29 o 11 5 0 881.41 1063.14 593.01 o 13 5 0 31.19 170.59 743.55 o 15 5 0 965.30 1739.58 770.04 o 0 6 0 74.67 352.24 431.99 o 2 6 0 3949.37 4116.59 334.39 o 4 6 0 255.28 252.89 371.75 o 6 6 0 3925.51 4029.70 375.62 o 8 6 0 409.16 670.99 466.58 o 10 6 0 11.98 75.29 585.93 o 12 6 0 36.29 167.40 539.13 o 14 6 0 185.45 307.33 770.62 o 1 7 0 41351.74 40858.51 672.72 o 3 7 0 26807.68 25929.31 516.36 o 5 7 0 20112.40 20226.46 593.94 o 7 7 0 58446.54 59723.40 679.31 o 9 7 0 1989.38 1830.50 365.77 o 11 7 0 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20663.17 510.80 o -4 2 1 395.30 235.51 351.40 o -2 2 1 42710.20 40083.61 921.52 o 0 2 1 22689.09 20860.16 895.83 o 2 2 1 19800.01 20440.03 837.11 o 4 2 1 4397.33 4292.66 394.44 o 6 2 1 5574.24 5223.32 415.60 o 8 2 1 663.58 528.70 411.85 o 10 2 1 16668.54 16259.66 555.13 o 12 2 1 46631.67 45713.05 715.79 o 14 2 1 14502.21 15789.71 813.60 o 16 2 1 3778.09 3706.52 881.92 o -15 3 1 2623.62 3061.30 765.57 o -13 3 1 3187.88 2768.11 515.53 o -11 3 1 630.06 742.03 585.59 o -9 3 1 4489.15 4605.91 409.39 o -7 3 1 10325.06 9814.48 478.93 o -5 3 1 15976.72 15100.91 457.53 o -3 3 1 70077.69 70370.32 984.12 o -1 3 1 683.28 1092.63 372.58 o 1 3 1 20105.41 20123.15 774.46 o 3 3 1 36874.74 34920.08 1026.75 o 5 3 1 49239.60 47957.14 750.61 o 7 3 1 443.52 620.78 455.99 o 9 3 1 7723.19 7904.51 468.95 o 11 3 1 28863.64 28365.60 640.08 o 13 3 1 27492.62 27930.26 833.45 o 15 3 1 3332.31 3437.99 855.42 o -16 4 1 319.12 689.44 986.32 o -14 4 1 201.65 430.26 676.21 o -12 4 1 1075.53 993.01 596.75 o -10 4 1 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