#------------------------------------------------------------------------------ #$Date: 2016-07-20 04:24:48 +0300 (Wed, 20 Jul 2016) $ #$Revision: 184534 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/36/1543683.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_1543683 _cell_angle_alpha 90.000 _cell_angle_beta 95.701 _cell_angle_gamma 90.000 _cell_length_a 12.4679 _cell_length_b 11.9467 _cell_length_c 9.5278 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file su4061Isup2.hkl _cod_data_source_block I _shelx_title ' 2015-11Aug-JP-Madhu-ITD4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.84 _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 22.19 40.48 2.37 o 3 0 0 1974.78 2198.29 66.00 o 4 0 0 1101.42 1083.60 82.43 o 5 0 0 5341.19 5214.79 168.65 o 6 0 0 29.21 6.52 9.02 o 7 0 0 406.11 424.13 33.61 o 8 0 0 181.80 216.74 25.65 o 9 0 0 12.04 11.53 6.94 o 10 0 0 757.00 695.95 36.39 o 11 0 0 2215.86 2105.62 192.65 o 12 0 0 68.99 36.15 16.33 o 13 0 0 64.80 93.38 19.11 o 14 0 0 2.83 14.54 17.53 o 15 0 0 1.54 0.17 19.14 o 16 0 0 49.22 20.31 20.63 o 2 1 0 554.74 706.14 13.48 o 3 1 0 2840.16 2712.39 51.36 o 4 1 0 8715.46 9387.02 187.47 o 5 1 0 3675.95 3295.87 76.87 o 6 1 0 7285.74 6933.08 379.01 o 7 1 0 6673.85 6412.03 179.40 o 8 1 0 16.56 9.51 12.69 o 9 1 0 2.47 4.37 6.55 o 10 1 0 88.26 74.52 10.82 o 11 1 0 155.78 182.74 13.42 o 12 1 0 173.96 221.22 16.08 o 13 1 0 0.03 -2.45 8.10 o 14 1 0 3.20 14.36 13.13 o 15 1 0 2.59 -2.23 11.87 o 16 1 0 28.53 28.29 14.53 o 0 2 0 1545.24 1829.91 62.84 o 1 2 0 2428.73 2770.55 47.09 o 2 2 0 11085.91 11653.10 241.34 o 3 2 0 5816.01 6098.34 95.61 o 4 2 0 538.31 545.65 12.40 o 5 2 0 3932.79 3696.35 77.09 o 6 2 0 18.79 10.58 6.00 o 7 2 0 88.52 85.46 16.75 o 8 2 0 476.82 466.94 26.65 o 9 2 0 68.28 120.87 30.88 o 10 2 0 40.52 49.28 11.01 o 11 2 0 139.85 139.47 14.73 o 12 2 0 0.47 -6.99 8.81 o 13 2 0 401.18 404.21 40.66 o 14 2 0 6.65 17.69 11.21 o 15 2 0 27.38 21.48 19.14 o 1 3 0 4.97 3.88 1.25 o 2 3 0 40.60 49.40 2.07 o 3 3 0 715.98 837.80 14.41 o 4 3 0 2925.83 2932.93 49.10 o 5 3 0 0.46 -0.18 2.15 o 6 3 0 256.43 237.19 7.97 o 7 3 0 330.24 307.01 15.49 o 8 3 0 39.22 36.80 6.35 o 9 3 0 1103.68 1013.41 78.82 o 10 3 0 577.01 540.28 43.27 o 11 3 0 73.62 122.26 15.07 o 12 3 0 417.95 386.56 43.86 o 13 3 0 62.95 66.30 18.23 o 14 3 0 30.79 18.85 12.55 o 15 3 0 223.42 224.80 60.68 o 0 4 0 7577.24 7904.69 234.18 o 1 4 0 8860.29 10097.61 304.45 o 2 4 0 297.69 281.90 10.95 o 3 4 0 1315.19 1222.79 20.70 o 4 4 0 1356.53 1267.65 42.04 o 5 4 0 10.65 31.01 9.18 o 6 4 0 66.33 83.88 16.04 o 7 4 0 366.96 321.66 14.63 o 8 4 0 133.75 108.70 13.95 o 9 4 0 59.91 134.53 75.84 o 10 4 0 242.93 270.64 38.68 o 11 4 0 17.48 14.88 14.11 o 12 4 0 81.90 156.81 58.90 o 13 4 0 68.78 122.71 25.75 o 14 4 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5418.87 5816.35 101.11 o 2 1 1 969.86 851.96 18.65 o 3 1 1 2251.46 2232.22 96.76 o 4 1 1 1188.26 1311.16 31.99 o 5 1 1 111.73 83.83 6.75 o 6 1 1 286.28 248.70 45.31 o 7 1 1 762.57 653.29 33.01 o 8 1 1 224.84 220.37 18.21 o 9 1 1 157.68 180.30 14.05 o 10 1 1 15.00 14.11 9.76 o 11 1 1 305.55 232.85 18.35 o 12 1 1 71.10 117.65 16.12 o 13 1 1 515.42 478.99 32.68 o 14 1 1 334.43 341.77 25.95 o 15 1 1 17.31 25.33 16.33 o -16 2 1 6.55 -13.74 14.98 o -15 2 1 123.38 139.63 19.52 o -14 2 1 71.25 106.95 19.81 o -13 2 1 78.42 121.98 14.89 o -12 2 1 25.45 33.83 14.65 o -11 2 1 206.26 183.32 12.57 o -10 2 1 71.18 93.62 14.65 o -9 2 1 682.34 598.40 30.29 o -8 2 1 480.24 447.02 21.80 o -7 2 1 815.93 834.36 29.21 o -6 2 1 283.32 260.07 20.46 o -5 2 1 62.97 58.30 3.76 o -4 2 1 5579.52 5354.12 126.75 o -3 2 1 74.00 98.60 4.65 o -2 2 1 62.44 71.43 3.25 o -1 2 1 15.42 27.97 2.56 o 0 2 1 664.68 842.32 18.63 o 1 2 1 4554.44 4668.02 94.83 o 2 2 1 6177.44 6090.64 102.78 o 3 2 1 15.77 19.25 2.60 o 4 2 1 8854.06 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