#------------------------------------------------------------------------------ #$Date: 2018-12-04 05:51:57 +0200 (Tue, 04 Dec 2018) $ #$Revision: 212314 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242766.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_2242766 _cell_angle_alpha 90.000 _cell_angle_beta 123.621 _cell_angle_gamma 90.000 _cell_length_a 21.6649 _cell_length_b 14.9748 _cell_length_c 14.9744 _exptl_crystal_F_000 2200.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file su5462Isup2.hkl _cod_data_source_block I _shelx_title ' DESINEW in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 873.44 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 82939.02 84792.09 1037.24 o 4 0 0 21219.91 21576.83 390.53 o 6 0 0 46155.21 46472.54 694.05 o 8 0 0 1225.49 1404.05 156.96 o 10 0 0 33627.80 33197.03 796.59 o 12 0 0 262.67 65.16 229.72 o 14 0 0 980.82 955.78 321.53 o 16 0 0 20175.66 21966.28 1145.77 o 18 0 0 44285.63 47750.90 1701.84 o 20 0 0 9933.36 10553.32 1474.65 o 22 0 0 128.78 350.03 761.36 o 3 1 0 62486.33 65711.60 678.74 o 5 1 0 16898.85 16946.62 242.19 o 7 1 0 1580.77 1762.01 124.61 o 9 1 0 2511.36 2378.07 147.06 o 11 1 0 1083.27 848.57 142.24 o 13 1 0 4.90 11.91 164.58 o 15 1 0 4741.00 4425.34 420.83 o 17 1 0 19655.52 20959.37 840.58 o 19 1 0 15861.57 18089.04 863.92 o 21 1 0 2191.30 1939.98 570.13 o 23 1 0 286.38 169.05 526.39 o 0 2 0 42645.97 43578.72 421.75 o 2 2 0 84051.58 83722.57 619.91 o 4 2 0 10197.07 10242.39 187.04 o 6 2 0 14345.45 14505.54 260.37 o 8 2 0 0.94 -14.88 84.64 o 10 2 0 1731.09 1260.95 154.96 o 12 2 0 2727.10 2403.30 218.21 o 14 2 0 7859.02 7978.56 414.91 o 16 2 0 8086.52 8402.60 587.78 o 18 2 0 5485.26 5448.47 540.30 o 20 2 0 1539.99 1339.85 436.12 o 22 2 0 453.44 193.82 505.25 o 1 3 0 133.23 164.10 50.44 o 3 3 0 56123.84 55687.40 404.53 o 5 3 0 148321.91 143535.50 1034.92 o 7 3 0 14761.89 13611.74 262.70 o 9 3 0 4381.27 4989.45 267.94 o 11 3 0 7642.84 7222.58 334.69 o 13 3 0 34349.61 34873.86 760.35 o 15 3 0 12191.19 12860.93 594.36 o 17 3 0 35.30 -228.15 300.81 o 19 3 0 670.71 511.06 360.76 o 21 3 0 263.16 42.19 457.36 o 23 3 0 2716.30 2631.70 838.66 o 0 4 0 762891.44 743674.44 6078.61 o 2 4 0 2779.79 2590.06 132.12 o 4 4 0 216656.63 214996.97 1197.42 o 6 4 0 135558.25 133814.23 884.50 o 8 4 0 45163.16 46337.13 518.20 o 10 4 0 71.60 -54.02 123.40 o 12 4 0 20958.04 20582.24 544.14 o 14 4 0 28630.28 28807.60 796.56 o 16 4 0 1.01 -144.03 277.27 o 18 4 0 8020.09 7517.64 599.22 o 20 4 0 455.94 480.84 435.56 o 22 4 0 3162.17 3644.90 708.33 o 1 5 0 73289.41 72891.17 545.83 o 3 5 0 2926.12 2765.70 132.61 o 5 5 0 106095.76 104250.14 736.78 o 7 5 0 63686.82 62279.54 591.24 o 9 5 0 17616.30 16750.46 426.82 o 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32524.41 518.48 o 4 8 0 15991.68 15732.85 346.33 o 6 8 0 2014.82 1472.22 145.19 o 8 8 0 12901.97 12362.41 417.31 o 10 8 0 21352.05 22236.42 623.62 o 12 8 0 44.65 -8.68 142.63 o 14 8 0 3122.25 2624.64 385.80 o 16 8 0 794.16 342.39 383.87 o 18 8 0 10190.57 11702.40 980.41 o 20 8 0 2903.83 3819.56 1027.88 o 1 9 0 94869.14 93282.81 997.93 o 3 9 0 8655.37 8919.64 278.31 o 5 9 0 3265.53 2909.76 218.53 o 7 9 0 147.66 -29.41 160.55 o 9 9 0 4129.43 3176.20 302.09 o 11 9 0 252.55 173.87 133.13 o 13 9 0 264.47 24.95 281.71 o 15 9 0 1089.81 525.99 329.30 o 17 9 0 8009.91 9743.14 736.11 o 19 9 0 5241.01 6087.96 726.28 o 21 9 0 658.65 953.45 453.40 o 0 10 0 34959.84 36481.88 911.94 o 2 10 0 22129.19 21833.22 567.38 o 4 10 0 11702.56 9825.02 469.35 o 6 10 0 2.47 -165.59 190.97 o 8 10 0 6050.82 5379.00 462.78 o 10 10 0 6142.28 5369.00 507.50 o 12 10 0 47.19 -140.38 280.11 o 14 10 0 4948.21 4940.30 511.09 o 16 10 0 5454.99 5933.02 596.32 o 18 10 0 3937.08 4222.10 783.60 o 20 10 0 436.50 984.70 488.86 o 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