#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:37:42 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199153 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242183.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_2242183 _cell_angle_alpha 90.000 _cell_angle_beta 96.395 _cell_angle_gamma 90.000 _cell_length_a 7.1975 _cell_length_b 11.4480 _cell_length_c 9.6449 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7835 _cod_data_source_file pk2598Isup2.hkl _cod_data_source_block I _shelx_title ' gues31 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.25 _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 1 0 0 12824.78 8807.92 253.66 o 2 0 0 251.60 291.82 3.55 o 3 0 0 96.59 85.67 0.69 o 4 0 0 80.98 77.89 0.79 o 5 0 0 349.82 370.47 2.70 o 6 0 0 546.38 549.99 3.71 o 7 0 0 87.46 83.23 1.72 o 8 0 0 2.25 1.84 0.32 o 9 0 0 2.28 2.40 0.90 o 1 1 0 37.91 32.70 0.26 o 2 1 0 22.16 14.15 0.19 o 3 1 0 246.44 207.25 1.13 o 4 1 0 396.70 386.69 1.21 o 5 1 0 89.87 82.58 1.09 o 6 1 0 13.00 10.78 0.51 o 7 1 0 16.43 14.72 0.66 o 8 1 0 0.57 0.80 0.50 o 9 1 0 0.44 0.55 0.58 o 0 2 0 8455.94 8439.85 23.40 o 1 2 0 5262.79 5388.29 142.78 o 2 2 0 373.51 424.48 11.03 o 3 2 0 21.51 27.82 0.44 o 4 2 0 382.43 359.96 1.69 o 5 2 0 973.48 955.98 4.40 o 6 2 0 396.36 386.66 3.17 o 7 2 0 65.25 64.91 1.61 o 8 2 0 12.15 11.96 0.86 o 9 2 0 2.48 2.58 0.37 o 1 3 0 8707.94 9086.25 154.76 o 2 3 0 459.64 443.79 10.10 o 3 3 0 291.44 299.42 3.51 o 4 3 0 342.67 360.08 1.77 o 5 3 0 255.86 248.53 2.37 o 6 3 0 4.42 3.61 0.30 o 7 3 0 34.55 36.70 1.29 o 8 3 0 7.08 6.72 0.50 o 0 4 0 2093.24 2449.35 18.14 o 1 4 0 1702.40 1924.74 37.80 o 2 4 0 633.64 573.02 14.33 o 3 4 0 327.53 315.30 3.30 o 4 4 0 447.49 441.22 9.94 o 5 4 0 213.48 213.71 2.25 o 6 4 0 106.31 116.86 1.87 o 7 4 0 114.41 116.77 2.10 o 8 4 0 36.35 38.66 1.49 o 1 5 0 518.80 551.67 3.76 o 2 5 0 742.27 710.73 13.41 o 3 5 0 42.83 38.66 0.64 o 4 5 0 608.59 612.17 11.98 o 5 5 0 61.26 59.99 1.34 o 6 5 0 17.30 18.99 1.01 o 7 5 0 19.71 18.18 1.13 o 8 5 0 9.64 9.46 0.71 o 0 6 0 297.78 371.33 2.34 o 1 6 0 55.89 40.66 0.62 o 2 6 0 963.55 969.32 18.05 o 3 6 0 735.71 696.21 8.20 o 4 6 0 342.82 318.55 7.88 o 5 6 0 144.55 144.55 2.01 o 6 6 0 54.84 55.06 1.46 o 7 6 0 48.89 51.51 1.61 o 8 6 0 37.35 41.19 1.62 o 1 7 0 205.02 198.23 3.65 o 2 7 0 211.50 204.69 4.08 o 3 7 0 1.30 0.09 0.77 o 4 7 0 0.85 0.55 0.51 o 5 7 0 9.10 9.16 0.68 o 6 7 0 2.29 1.76 0.76 o 7 7 0 4.65 5.33 0.40 o 8 7 0 5.35 6.91 0.49 o 0 8 0 5.40 2.98 0.28 o 1 8 0 37.70 42.51 2.46 o 2 8 0 463.75 471.25 2.35 o 3 8 0 945.32 892.96 13.04 o 4 8 0 255.31 251.21 1.94 o 5 8 0 17.33 14.69 0.95 o 6 8 0 18.59 16.77 1.10 o 7 8 0 18.44 22.03 1.30 o 1 9 0 0.03 0.07 0.42 o 2 9 0 17.84 16.27 0.68 o 3 9 0 47.91 47.04 0.98 o 4 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7 5 1 31.49 34.29 1.33 o 8 5 1 4.24 4.43 0.43 o -8 6 1 0.03 -1.00 1.00 o -7 6 1 7.01 6.25 0.57 o -6 6 1 70.13 70.64 1.61 o -5 6 1 5.14 5.16 0.44 o -4 6 1 135.50 122.50 3.63 o -3 6 1 64.93 61.88 0.84 o -2 6 1 65.33 66.89 0.82 o -1 6 1 97.88 102.91 1.03 o 0 6 1 198.26 196.84 2.17 o 1 6 1 208.59 240.28 2.07 o 2 6 1 34.95 23.41 0.53 o 3 6 1 28.18 28.67 1.24 o 4 6 1 44.19 40.55 1.71 o 5 6 1 25.25 21.41 1.01 o 6 6 1 4.80 4.15 0.32 o 7 6 1 0.17 0.35 0.77 o 8 6 1 5.84 8.92 0.88 o -8 7 1 30.06 29.75 1.63 o -7 7 1 55.94 60.95 1.77 o -6 7 1 47.42 49.00 1.47 o -5 7 1 51.95 48.56 1.33 o -4 7 1 159.87 147.18 2.21 o -3 7 1 284.38 265.57 2.91 o -2 7 1 256.87 257.68 2.95 o -1 7 1 73.23 63.50 2.28 o 0 7 1 0.31 0.10 0.39 o 1 7 1 1.84 0.65 0.40 o 2 7 1 1.74 2.53 0.33 o 3 7 1 55.94 54.92 0.88 o 4 7 1 202.00 204.56 1.69 o 5 7 1 174.83 184.41 2.41 o 6 7 1 43.67 39.42 1.36 o 7 7 1 4.08 3.76 0.37 o -7 8 1 0.00 -0.77 0.91 o -6 8 1 1.57 1.91 0.78 o -5 8 1 13.32 12.82 0.90 o -4 8 1 13.27 11.27 0.61 o -3 8 1 8.91 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4 2 0.21 1.74 0.62 o 1 4 2 38.08 46.58 0.57 o 2 4 2 189.31 221.19 5.05 o 3 4 2 1.22 1.43 0.12 o 4 4 2 23.89 22.14 0.59 o 5 4 2 93.80 90.23 1.57 o 6 4 2 4.80 4.75 0.46 o 7 4 2 1.63 0.94 0.79 o 8 4 2 8.53 8.75 0.63 o -8 5 2 5.59 6.18 0.44 o -7 5 2 17.66 21.11 1.16 o -6 5 2 2.72 4.39 0.39 o -5 5 2 12.07 9.66 0.73 o -4 5 2 154.28 143.47 4.48 o -3 5 2 11.41 9.76 0.40 o -2 5 2 1486.67 1598.95 85.76 o -1 5 2 1859.36 2121.75 46.35 o 0 5 2 82.76 82.46 1.52 o 1 5 2 987.65 1086.89 2.74 o 2 5 2 286.52 335.18 15.58 o 3 5 2 47.10 36.60 0.87 o 4 5 2 61.20 57.77 1.55 o 5 5 2 122.35 119.05 1.86 o 6 5 2 1.67 1.46 0.71 o 7 5 2 11.74 12.76 1.00 o 8 5 2 2.09 2.72 0.38 o -8 6 2 2.64 1.72 1.00 o -7 6 2 11.51 8.94 0.80 o -6 6 2 71.35 67.62 1.59 o -5 6 2 91.98 95.47 1.68 o -4 6 2 7.71 7.58 0.38 o -3 6 2 181.69 195.93 2.86 o -2 6 2 100.84 132.56 1.80 o -1 6 2 55.58 64.24 2.23 o 0 6 2 3.11 1.96 0.17 o 1 6 2 0.02 1.79 1.12 o 2 6 2 325.29 341.02 7.75 o 3 6 2 346.38 361.53 5.34 o 4 6 2 29.96 29.27 0.75 o 5 6 2 4.95 5.25 0.47 o 6 6 2 7.05 5.99 0.48 o 7 6 2 0.02 1.23 0.73 o 8 6 2 2.51 2.20 0.92 o -8 7 2 1.05 1.49 1.01 o -7 7 2 6.65 8.33 0.50 o -6 7 2 0.06 0.20 0.75 o -5 7 2 19.18 17.03 1.01 o -4 7 2 40.54 41.53 1.05 o -3 7 2 6.11 6.09 0.76 o -2 7 2 86.20 83.76 0.99 o -1 7 2 101.07 112.91 2.14 o 0 7 2 2.39 1.35 0.18 o 1 7 2 0.01 0.43 0.54 o 2 7 2 6.96 8.72 0.45 o 3 7 2 9.09 4.83 0.30 o 4 7 2 142.58 138.08 4.41 o 5 7 2 36.96 38.63 1.30 o 6 7 2 0.33 -0.78 0.78 o 7 7 2 0.74 2.07 0.74 o -7 8 2 8.37 7.69 0.47 o -6 8 2 26.48 24.98 1.19 o -5 8 2 36.47 35.96 1.25 o -4 8 2 7.91 8.52 0.42 o -3 8 2 120.11 121.58 1.31 o -2 8 2 151.21 150.79 1.39 o -1 8 2 61.39 59.96 0.99 o 0 8 2 171.72 168.38 3.56 o 1 8 2 2.36 2.61 0.16 o 2 8 2 62.44 74.52 1.02 o 3 8 2 83.53 74.39 1.08 o 4 8 2 47.74 43.67 0.96 o 5 8 2 0.65 0.26 0.81 o 6 8 2 5.98 6.90 0.59 o 7 8 2 0.46 -0.67 0.82 o -7 9 2 0.06 -0.57 0.90 o -6 9 2 0.12 1.20 0.76 o -5 9 2 0.24 1.81 0.67 o -4 9 2 0.08 -0.12 0.45 o -3 9 2 8.16 5.40 0.31 o -2 9 2 13.59 12.93 0.65 o 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