#------------------------------------------------------------------------------ #$Date: 2019-07-06 06:58:04 +0300 (Sat, 06 Jul 2019) $ #$Revision: 216793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021710.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_2021710 _cell_angle_alpha 87.899 _cell_angle_beta 79.578 _cell_angle_gamma 66.635 _cell_length_a 12.4130 _cell_length_b 13.3940 _cell_length_c 16.3680 _exptl_crystal_F_000 1143.00 _reflns_d_resolution_high 0.7569 _cod_data_source_file qf3029shelxsup2.hkl _cod_data_source_block shelx _shelx_title ' 16Ojt1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 3 0 0 35260.79 35519.78 509.75 o 4 0 0 68.47 42.76 6.37 o 5 0 0 1943.01 1890.92 27.20 o 6 0 0 440.23 396.30 18.74 o 7 0 0 68.37 50.76 8.85 o 8 0 0 2319.54 2213.27 38.54 o 9 0 0 50.71 37.63 11.18 o 10 0 0 509.71 595.18 27.67 o 11 0 0 83.34 34.91 13.35 o 12 0 0 157.91 167.58 22.25 o 13 0 0 30.11 52.99 31.09 o 14 0 0 43.54 46.00 44.64 o -14 1 0 0.55 -21.25 33.49 o -13 1 0 53.20 104.64 56.91 o -12 1 0 111.71 89.06 23.39 o -11 1 0 29.22 32.57 15.38 o -10 1 0 23.47 29.26 13.40 o -9 1 0 608.92 650.94 21.46 o -8 1 0 18.73 33.07 9.13 o -7 1 0 216.15 187.54 13.15 o -6 1 0 101.98 117.00 7.89 o -5 1 0 2943.80 2867.64 30.78 o -4 1 0 2872.06 3232.67 28.91 o -3 1 0 12219.34 12308.72 99.66 o 0 1 0 62.92 -0.76 0.52 o 3 1 0 1298.59 1012.12 43.52 o 4 1 0 31.58 3.35 14.51 o 5 1 0 78.77 89.27 22.32 o 6 1 0 57.63 64.72 25.67 o 7 1 0 423.48 478.78 25.60 o 8 1 0 113.61 155.35 18.88 o 9 1 0 86.63 96.61 19.32 o 10 1 0 254.48 250.92 26.73 o 11 1 0 37.97 24.51 15.43 o 12 1 0 25.72 22.01 14.50 o 13 1 0 111.80 65.84 53.56 o 14 1 0 1118.40 1227.49 119.40 o 15 1 0 4.58 50.22 63.61 o -13 2 0 0.02 -45.22 22.61 o -12 2 0 30.05 33.56 24.54 o -11 2 0 6.49 37.65 20.91 o -10 2 0 28.72 8.30 14.06 o -9 2 0 279.24 352.71 17.69 o -8 2 0 45.20 63.16 10.51 o -7 2 0 86.86 87.34 8.76 o -6 2 0 54.66 69.07 6.56 o -5 2 0 422.86 445.36 16.23 o -4 2 0 11541.39 11602.52 92.20 o -3 2 0 2525.10 2351.86 23.27 o -2 2 0 89653.05 86037.45 1574.23 o -1 2 0 0.98 4.86 2.91 o 3 2 0 3931.65 3077.66 90.39 o 4 2 0 621.40 603.70 33.48 o 5 2 0 1.74 6.70 14.51 o 6 2 0 880.00 816.84 54.68 o 7 2 0 419.85 420.70 44.64 o 8 2 0 175.43 137.44 16.70 o 9 2 0 620.56 706.64 28.27 o 10 2 0 241.89 286.71 21.33 o 11 2 0 39.16 67.51 16.44 o 12 2 0 535.57 629.23 33.82 o 13 2 0 1.15 -29.47 24.26 o 14 2 0 13.80 39.06 52.45 o 15 2 0 269.69 212.02 71.42 o -13 3 0 38.32 23.45 26.25 o -12 3 0 18.62 -17.58 24.33 o -11 3 0 71.81 56.37 23.49 o -10 3 0 293.05 412.65 40.71 o -9 3 0 276.80 239.04 14.42 o -8 3 0 61.51 77.00 9.60 o -7 3 0 202.90 207.33 9.98 o -6 3 0 1508.90 1427.93 21.10 o -5 3 0 237.16 245.75 9.55 o -4 3 0 4181.95 4244.44 41.66 o -3 3 0 1337.34 1132.79 14.26 o -2 3 0 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142.33 137.10 21.10 o -6 7 0 239.86 259.28 18.69 o -5 7 0 423.82 418.99 16.80 o -4 7 0 192.30 185.01 13.27 o -3 7 0 216.29 202.77 11.37 o -2 7 0 4.70 8.62 7.89 o -1 7 0 58.50 66.99 7.65 o 0 7 0 365.23 415.66 17.36 o 1 7 0 893.87 829.21 14.51 o 2 7 0 8.62 36.10 6.82 o 3 7 0 7701.54 8046.29 62.96 o 4 7 0 43.36 52.41 6.45 o 5 7 0 1524.84 1370.33 17.05 o 6 7 0 0.02 0.84 6.78 o 7 7 0 691.16 705.48 21.29 o 8 7 0 177.46 188.96 14.26 o 9 7 0 131.15 160.20 22.73 o 10 7 0 34.14 11.60 14.59 o 11 7 0 651.14 655.53 36.39 o 12 7 0 17.40 36.42 17.56 o 13 7 0 5.14 -13.55 15.14 o 14 7 0 0.33 14.15 18.02 o 15 7 0 76.93 76.80 24.47 o 16 7 0 37.37 40.80 24.53 o -10 8 0 25.40 7.04 30.75 o -9 8 0 92.97 112.63 33.06 o -8 8 0 41.20 18.69 27.88 o -7 8 0 122.99 124.60 22.77 o -6 8 0 5.46 -6.39 13.84 o -5 8 0 344.70 375.58 21.24 o -4 8 0 275.64 255.79 14.61 o -3 8 0 0.28 12.28 9.35 o -2 8 0 18.07 12.40 7.99 o -1 8 0 178.26 193.53 11.36 o 0 8 0 6687.13 6925.72 58.89 o 1 8 0 388.05 416.40 12.86 o 2 8 0 8778.75 9541.06 72.07 o 3 8 0 148.90 207.31 9.26 o 4 8 0 107.98 103.19 8.02 o 5 8 0 493.40 520.13 13.27 o 6 8 0 4199.24 4172.96 41.89 o 7 8 0 262.16 264.42 11.90 o 8 8 0 28.26 30.93 11.03 o 9 8 0 67.13 88.67 13.83 o 10 8 0 27.06 26.51 19.32 o 11 8 0 132.40 148.41 23.40 o 12 8 0 212.62 331.26 30.83 o 13 8 0 25.61 39.79 19.99 o 14 8 0 158.81 170.61 25.47 o 15 8 0 0.59 -2.42 25.54 o 16 8 0 3.35 1.48 22.97 o -9 9 0 41.18 42.19 32.67 o -8 9 0 21.83 8.01 45.19 o -7 9 0 301.26 340.30 38.86 o -6 9 0 104.52 96.96 22.62 o -5 9 0 114.31 116.94 17.07 o -4 9 0 40.05 27.40 13.29 o -3 9 0 40.65 29.76 10.47 o -2 9 0 466.84 458.76 15.35 o -1 9 0 128.77 132.00 15.94 o 0 9 0 46.85 59.39 9.44 o 1 9 0 14870.06 15407.00 127.07 o 2 9 0 167.07 206.06 10.90 o 3 9 0 261.89 213.02 11.30 o 4 9 0 126.38 161.39 10.39 o 5 9 0 668.08 709.64 16.36 o 6 9 0 335.73 366.01 13.31 o 7 9 0 861.54 839.74 19.36 o 8 9 0 8.83 11.00 9.59 o 9 9 0 13.44 27.41 11.19 o 10 9 0 0.64 5.40 13.48 o 11 9 0 30.67 56.19 13.41 o 12 9 0 284.13 224.81 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