#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:50:41 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199401 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108133.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_2108133 _cell_angle_alpha 114.992 _cell_angle_beta 94.904 _cell_angle_gamma 108.680 _cell_length_a 7.4460 _cell_length_b 8.8942 _cell_length_c 9.2799 _exptl_crystal_F_000 254.00 _reflns_d_resolution_high 0.4639 _cod_data_source_file lc5076CCDC_1525429sup2.hkl _cod_data_source_block CCDC_1525429 _shelx_title ' ic13344m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.95 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 1366.38 1350.67 5.20 o 2 0 0 579.69 652.08 2.53 o 3 0 0 3757.97 3867.54 12.12 o 4 0 0 843.07 843.24 2.76 o 5 0 0 451.68 437.36 1.28 o 6 0 0 842.96 924.24 2.68 o 7 0 0 680.95 688.54 2.72 o 8 0 0 259.45 256.55 1.58 o 9 0 0 314.14 314.87 2.04 o 10 0 0 238.53 238.38 1.85 o 11 0 0 0.57 0.58 0.28 o 12 0 0 114.56 110.49 1.50 o 13 0 0 110.55 111.07 1.74 o 14 0 0 0.42 0.21 0.49 o -14 1 0 15.71 15.42 0.67 o -13 1 0 152.00 148.87 1.87 o -12 1 0 99.03 95.88 1.13 o -11 1 0 100.78 98.87 0.90 o -10 1 0 500.48 492.04 3.28 o -9 1 0 232.63 231.42 1.41 o -8 1 0 13.29 13.63 0.22 o -7 1 0 1213.96 1206.92 4.30 o -6 1 0 1371.15 1395.89 5.52 o -5 1 0 100.65 95.79 0.43 o -4 1 0 3414.36 3455.68 8.71 o -3 1 0 5145.31 5087.05 19.20 o -2 1 0 211.50 227.57 0.88 o -1 1 0 1442.68 1536.94 6.27 o 0 1 0 778.14 811.98 3.58 o 1 1 0 565.29 582.50 2.12 o 2 1 0 6275.56 6319.02 73.61 o 3 1 0 2860.01 2832.44 9.01 o 4 1 0 99.98 96.41 0.42 o 5 1 0 572.34 631.16 0.97 o 6 1 0 943.90 924.84 2.57 o 7 1 0 67.16 64.07 0.45 o 8 1 0 37.98 37.67 0.42 o 9 1 0 247.61 250.73 1.64 o 10 1 0 85.03 83.58 0.83 o 11 1 0 27.00 23.65 0.58 o 12 1 0 117.34 106.09 1.52 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461.47 448.76 2.43 o -6 7 0 53.40 59.15 0.45 o -5 7 0 202.65 185.57 0.94 o -4 7 0 157.51 179.21 0.94 o -3 7 0 1.67 1.97 0.15 o -2 7 0 382.57 384.96 1.29 o -1 7 0 3.24 2.94 0.13 o 0 7 0 63.21 62.51 0.49 o 1 7 0 38.61 37.90 0.33 o 2 7 0 15.24 15.98 0.25 o 3 7 0 113.28 110.21 0.68 o 4 7 0 148.51 150.32 1.25 o 5 7 0 23.38 23.16 0.41 o 6 7 0 3.25 3.92 0.32 o 7 7 0 96.02 94.26 1.00 o 8 7 0 0.44 0.11 0.35 o 9 7 0 10.38 10.46 0.59 o 10 7 0 41.44 42.24 1.04 o -15 8 0 1.24 0.70 0.96 o -14 8 0 3.43 3.09 0.57 o -13 8 0 0.31 0.91 0.34 o -12 8 0 72.33 71.96 0.86 o -11 8 0 44.54 44.77 0.67 o -10 8 0 44.98 44.33 0.60 o -9 8 0 131.74 133.93 1.19 o -8 8 0 26.08 28.29 0.41 o -7 8 0 12.78 11.30 0.30 o -6 8 0 141.40 141.49 1.05 o -5 8 0 93.21 88.28 0.68 o -4 8 0 4.70 2.97 0.16 o -3 8 0 56.60 50.52 0.44 o -2 8 0 34.23 33.01 0.33 o -1 8 0 11.44 12.12 0.21 o 0 8 0 108.16 103.06 0.65 o 1 8 0 317.05 309.59 0.17 o 2 8 0 80.36 77.97 0.57 o 3 8 0 11.60 12.38 0.24 o 4 8 0 96.68 94.96 0.96 o 5 8 0 7.65 7.69 0.33 o 6 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13 0 23.55 24.34 0.60 o 2 13 0 33.71 34.89 0.84 o 3 13 0 11.70 11.73 0.45 o 4 13 0 22.77 22.06 0.65 o -13 14 0 4.05 3.73 0.62 o -12 14 0 28.96 27.49 0.66 o -11 14 0 80.16 81.31 1.24 o -10 14 0 55.66 56.22 0.89 o -9 14 0 8.17 9.16 0.52 o -8 14 0 40.43 41.94 0.80 o -7 14 0 127.04 132.04 1.30 o -6 14 0 51.12 51.27 0.65 o -5 14 0 121.77 122.52 1.27 o -4 14 0 30.24 30.92 0.66 o -3 14 0 4.82 5.76 0.40 o -2 14 0 132.16 133.30 1.23 o -1 14 0 19.43 21.73 0.58 o 0 14 0 4.31 4.68 0.46 o 1 14 0 82.72 81.81 1.42 o 2 14 0 68.91 70.40 0.94 o 3 14 0 5.64 5.67 0.63 o -12 15 0 11.19 10.33 0.73 o -11 15 0 42.07 42.37 1.09 o -10 15 0 21.99 21.93 0.64 o -9 15 0 35.97 34.65 0.79 o -8 15 0 76.55 76.54 1.38 o -7 15 0 6.69 6.59 0.59 o -6 15 0 9.20 9.06 0.50 o -5 15 0 62.86 63.04 0.86 o -4 15 0 40.88 42.63 0.65 o -3 15 0 27.33 26.99 0.54 o -2 15 0 26.39 26.65 0.61 o -1 15 0 10.28 10.24 0.51 o 0 15 0 9.34 9.36 0.66 o 1 15 0 25.26 26.32 0.78 o -11 16 0 30.35 28.79 0.81 o -10 16 0 3.23 2.08 0.51 o -9 16 0 14.87 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