#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:04:08 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216135 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108437.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_2108437 _cell_angle_alpha 90.000 _cell_angle_beta 105.900 _cell_angle_gamma 90.000 _cell_length_a 6.0320 _cell_length_b 7.7960 _cell_length_c 10.5313 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8991 _cod_data_source_file px50127sup5.hkl _cod_data_source_block 7 _shelx_title ' AREF_2syntese_orange_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.53 _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 0.83 4.47 2.51 o 2 0 0 15.07 7.53 4.57 o 3 0 0 2.17 8.00 5.60 o 4 0 0 121.75 149.21 11.85 o 5 0 0 326.01 317.02 21.42 o 6 0 0 203.65 159.98 27.65 o 1 1 0 2150.08 2226.01 53.67 o 2 1 0 168.95 167.48 6.96 o 3 1 0 134.53 135.62 6.02 o 4 1 0 11.23 1.70 5.67 o 5 1 0 22.35 20.87 8.67 o 6 1 0 141.53 132.20 14.21 o 0 2 0 110.64 104.94 13.90 o 1 2 0 722.05 654.60 19.83 o 2 2 0 956.90 1014.95 25.45 o 3 2 0 260.03 241.74 9.86 o 4 2 0 39.60 33.78 6.96 o 5 2 0 150.69 137.97 14.25 o 6 2 0 14.76 28.70 26.77 o 1 3 0 366.25 385.12 13.43 o 2 3 0 144.93 177.85 10.42 o 3 3 0 66.38 81.09 9.82 o 4 3 0 0.59 2.36 5.96 o 5 3 0 1.41 0.00 12.70 o 6 3 0 25.04 25.75 18.27 o 0 4 0 17.25 21.34 7.11 o 1 4 0 240.97 212.03 9.56 o 2 4 0 7.97 10.11 5.55 o 3 4 0 7.29 1.37 5.24 o 4 4 0 32.93 33.42 10.19 o 5 4 0 14.32 2.79 13.53 o 1 5 0 62.34 75.09 6.85 o 2 5 0 116.77 153.97 12.42 o 3 5 0 0.07 0.00 6.95 o 4 5 0 23.28 16.80 12.37 o 5 5 0 33.24 34.68 34.12 o 0 6 0 445.67 479.70 30.20 o 1 6 0 202.75 210.99 12.12 o 2 6 0 0.73 0.00 9.60 o 3 6 0 4.79 0.00 7.71 o 4 6 0 57.74 49.08 11.94 o 1 7 0 301.40 286.92 14.86 o 2 7 0 2.85 0.00 11.23 o 3 7 0 3.86 0.00 9.15 o 0 8 0 429.18 340.17 26.97 o 1 8 0 3.80 0.00 11.25 o 2 8 0 5.50 0.00 11.75 o -6 1 1 154.13 173.66 14.15 o -5 1 1 120.92 126.82 10.37 o -4 1 1 25.28 28.04 6.59 o -2 1 1 987.37 783.49 18.32 o -1 1 1 1314.25 1219.94 25.92 o 0 1 1 0.00 1.89 0.93 o 1 1 1 143.56 144.67 5.50 o 2 1 1 40.51 44.92 3.27 o 3 1 1 696.71 682.76 17.72 o 4 1 1 53.81 56.38 6.63 o 5 1 1 181.16 201.91 15.32 o 6 1 1 73.96 79.83 15.43 o -6 2 1 0.15 0.67 17.35 o -5 2 1 20.89 19.65 8.19 o -4 2 1 238.89 257.50 10.25 o -3 2 1 198.57 199.43 7.69 o -2 2 1 149.10 162.88 7.11 o -1 2 1 183.56 150.38 8.15 o 0 2 1 1082.02 1025.96 25.84 o 1 2 1 403.85 413.45 13.04 o 2 2 1 41.82 50.54 4.20 o 3 2 1 10.26 28.26 6.21 o 4 2 1 153.80 174.14 20.11 o 5 2 1 240.44 230.60 19.28 o 6 2 1 117.96 95.20 19.66 o -6 3 1 3.07 0.00 16.67 o -5 3 1 14.00 9.24 11.86 o -4 3 1 3.47 2.01 8.94 o -3 3 1 84.95 98.86 8.54 o -2 3 1 357.10 319.03 9.74 o -1 3 1 31.56 28.50 3.74 o 0 3 1 43.86 43.81 4.37 o 1 3 1 1410.53 1662.35 48.38 o 2 3 1 129.76 172.04 8.69 o 3 3 1 20.23 15.24 4.06 o 4 3 1 5.92 0.14 7.37 o 5 3 1 0.14 0.00 21.09 o -5 4 1 29.85 45.59 17.98 o -4 4 1 33.09 32.69 13.88 o -3 4 1 74.66 86.48 6.65 o -2 4 1 65.19 66.02 5.34 o -1 4 1 0.02 0.00 3.98 o 0 4 1 20.25 7.97 4.47 o 1 4 1 1178.13 1201.75 42.01 o 2 4 1 157.46 195.94 10.88 o 3 4 1 19.75 16.96 6.08 o 4 4 1 40.24 31.06 10.09 o 5 4 1 23.02 9.72 15.53 o -4 5 1 4.46 6.99 12.44 o -3 5 1 31.28 24.15 6.88 o -2 5 1 143.32 165.00 8.94 o -1 5 1 6.84 8.38 5.03 o 0 5 1 44.74 44.23 5.82 o 1 5 1 2.13 0.00 7.22 o 2 5 1 57.32 72.53 10.40 o 3 5 1 165.49 165.05 12.69 o 4 5 1 54.23 77.14 25.43 o 5 5 1 7.13 0.00 14.82 o -4 6 1 60.02 48.24 11.92 o -3 6 1 68.02 74.88 12.04 o -2 6 1 31.89 35.32 7.73 o -1 6 1 97.21 115.71 7.13 o 0 6 1 104.54 115.75 7.93 o 1 6 1 0.10 0.00 8.04 o 2 6 1 28.39 20.38 11.80 o 3 6 1 0.69 0.00 8.99 o 4 6 1 74.13 80.52 19.81 o -3 7 1 0.01 0.00 9.15 o -2 7 1 16.45 18.12 7.53 o -1 7 1 146.22 134.92 8.74 o 0 7 1 392.86 372.04 15.61 o 1 7 1 36.87 26.70 11.72 o 2 7 1 54.06 49.05 11.98 o 3 7 1 0.01 0.00 11.97 o -2 8 1 16.92 20.09 12.16 o -1 8 1 101.03 95.62 12.23 o 0 8 1 56.69 47.14 10.95 o 1 8 1 51.14 46.13 10.43 o 2 8 1 48.87 24.90 14.05 o -6 0 2 1.16 0.00 14.32 o -4 0 2 0.78 2.57 8.95 o -3 0 2 0.99 0.00 5.23 o -2 0 2 4217.42 4535.65 141.07 o -1 0 2 5310.45 5796.89 143.78 o 0 0 2 1495.95 1357.33 29.32 o 1 0 2 1182.24 1068.60 26.52 o 2 0 2 1715.17 1807.77 49.48 o 3 0 2 74.25 89.97 8.16 o 4 0 2 6.88 11.06 8.01 o 5 0 2 60.08 78.12 14.47 o 6 0 2 12.38 0.00 19.71 o -6 1 2 169.97 184.53 14.44 o -5 1 2 0.94 0.00 8.26 o -4 1 2 52.88 52.60 7.13 o -3 1 2 158.45 151.70 6.82 o -2 1 2 18.23 17.04 3.50 o -1 1 2 6011.52 7103.71 130.91 o 0 1 2 174.55 134.97 4.42 o 2 1 2 32.35 36.43 3.57 o 3 1 2 417.50 389.85 10.99 o 4 1 2 133.12 140.49 8.08 o 5 1 2 93.41 95.24 10.10 o 6 1 2 1.39 0.00 23.03 o -6 2 2 23.09 2.84 11.73 o -5 2 2 80.66 98.47 10.62 o -4 2 2 91.13 93.39 7.35 o -3 2 2 323.61 290.43 10.17 o -2 2 2 81.33 82.02 3.98 o 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2 352.67 379.75 50.91 o -4 6 2 10.86 0.00 10.03 o -3 6 2 32.01 42.48 8.37 o -2 6 2 585.50 603.50 21.87 o -1 6 2 0.70 1.35 7.18 o 0 6 2 3.02 0.00 6.27 o 1 6 2 8.87 6.75 7.84 o 2 6 2 22.98 10.00 9.20 o 3 6 2 116.67 102.79 30.74 o 4 6 2 17.22 13.20 13.40 o -3 7 2 21.31 14.49 9.18 o -2 7 2 1.84 0.00 7.87 o -1 7 2 358.16 343.86 21.25 o 0 7 2 19.79 20.27 7.79 o 1 7 2 3.39 0.00 8.59 o 2 7 2 0.95 0.00 10.60 o 3 7 2 104.34 97.74 17.11 o -2 8 2 30.24 11.32 10.93 o -1 8 2 197.42 234.64 31.09 o 0 8 2 26.71 22.25 9.63 o 1 8 2 0.59 0.00 11.35 o -6 1 3 1.79 0.00 16.17 o -5 1 3 13.91 9.06 7.51 o -4 1 3 389.13 320.97 11.90 o -3 1 3 128.96 137.03 7.06 o -2 1 3 933.95 738.22 14.97 o -1 1 3 2939.71 3090.61 82.95 o 0 1 3 2.68 0.00 5.87 o 1 1 3 189.61 173.95 5.65 o 2 1 3 23.93 33.09 4.38 o 3 1 3 28.35 29.09 4.63 o 4 1 3 0.23 0.00 8.00 o 5 1 3 37.83 26.52 12.20 o -6 2 3 31.87 17.28 11.44 o -5 2 3 14.26 19.32 12.34 o -4 2 3 4.83 0.00 5.81 o -3 2 3 538.96 486.97 13.20 o -2 2 3 1343.55 1241.46 27.75 o -1 2 3 1127.29 993.12 21.38 o 0 2 3 226.64 221.35 7.29 o 1 2 3 11.84 11.73 4.11 o 2 2 3 21.54 20.78 4.07 o 3 2 3 29.34 28.71 7.06 o 4 2 3 402.64 430.43 17.56 o 5 2 3 54.11 58.99 22.44 o -6 3 3 12.97 0.00 13.07 o -5 3 3 27.82 15.48 9.41 o -4 3 3 4.86 0.00 5.62 o -3 3 3 57.33 64.93 5.72 o -2 3 3 51.34 45.87 3.95 o -1 3 3 194.91 214.07 6.48 o 0 3 3 271.69 270.39 8.63 o 1 3 3 243.21 265.82 11.05 o 2 3 3 112.96 147.46 10.21 o 3 3 3 50.05 59.61 9.75 o 4 3 3 165.54 191.88 14.89 o 5 3 3 98.53 43.94 42.49 o -5 4 3 31.61 32.43 19.28 o -4 4 3 9.74 4.22 7.98 o -3 4 3 43.51 43.23 5.97 o -2 4 3 9.83 4.97 4.41 o -1 4 3 112.40 120.32 6.35 o 0 4 3 1325.14 1411.41 36.03 o 1 4 3 67.60 73.30 7.37 o 2 4 3 53.95 73.93 8.74 o 3 4 3 291.73 260.33 13.56 o 4 4 3 107.59 94.30 18.11 o 5 4 3 5.99 0.00 20.45 o -5 5 3 21.50 18.47 12.28 o -4 5 3 57.30 55.51 9.41 o -3 5 3 20.79 17.23 5.99 o -2 5 3 0.07 0.00 4.90 o -1 5 3 54.34 57.73 7.52 o 0 5 3 58.46 61.10 6.96 o 1 5 3 2.04 1.38 5.92 o 2 5 3 1.89 1.56 7.33 o 3 5 3 19.81 12.33 10.72 o 4 5 3 209.12 235.04 36.95 o -4 6 3 13.39 4.21 8.61 o -3 6 3 72.59 85.36 9.66 o -2 6 3 427.98 426.42 14.47 o -1 6 3 0.15 14.39 11.90 o 0 6 3 7.79 4.14 6.75 o 1 6 3 28.85 14.26 9.13 o 2 6 3 7.65 0.00 9.46 o 3 6 3 3.54 0.00 25.75 o -3 7 3 12.64 11.31 9.08 o -2 7 3 0.79 0.00 7.66 o -1 7 3 38.13 38.12 10.16 o 0 7 3 18.06 25.18 8.02 o 1 7 3 50.27 30.82 10.91 o 2 7 3 58.33 57.03 29.03 o -2 8 3 1.54 0.00 10.19 o -1 8 3 184.32 220.01 24.36 o 0 8 3 16.72 0.00 10.39 o 1 8 3 17.55 0.14 16.60 o -6 0 4 40.36 35.99 17.06 o -5 0 4 98.98 80.96 12.98 o -4 0 4 1.64 8.23 9.15 o -3 0 4 0.85 0.18 5.89 o -2 0 4 16.51 13.13 4.03 o -1 0 4 136.15 124.71 5.52 o 0 0 4 126.15 153.30 5.69 o 1 0 4 378.37 358.22 10.56 o 2 0 4 782.97 813.10 25.89 o 3 0 4 1.43 0.00 5.85 o 4 0 4 76.44 84.27 13.80 o 5 0 4 6.87 11.21 42.88 o -6 1 4 0.01 0.00 10.98 o -5 1 4 0.22 0.00 7.32 o -4 1 4 238.67 257.71 10.73 o -3 1 4 306.82 265.00 8.45 o -2 1 4 1140.85 992.41 19.07 o -1 1 4 93.97 98.81 3.92 o 0 1 4 93.04 84.02 3.51 o 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o -5 5 4 3.22 2.83 10.48 o -4 5 4 0.15 0.00 8.31 o -3 5 4 511.74 489.61 17.96 o -2 5 4 52.77 68.36 7.46 o -1 5 4 115.14 106.72 7.98 o 0 5 4 4.91 2.09 5.05 o 1 5 4 11.22 12.68 6.41 o 2 5 4 120.94 135.32 20.61 o 3 5 4 239.96 242.51 21.19 o 4 5 4 28.49 16.59 28.42 o -4 6 4 95.73 120.39 11.35 o -3 6 4 0.61 1.33 7.82 o -2 6 4 170.96 188.62 22.61 o -1 6 4 56.95 74.81 10.85 o 0 6 4 4.67 0.00 7.12 o 1 6 4 0.01 0.00 8.59 o 2 6 4 7.33 0.00 9.70 o 3 6 4 5.00 20.99 18.59 o -3 7 4 95.92 93.67 16.10 o -2 7 4 17.82 24.66 9.89 o -1 7 4 12.60 5.43 9.45 o 0 7 4 12.79 4.41 9.04 o 1 7 4 182.48 169.01 21.09 o 2 7 4 72.64 50.38 16.50 o -1 8 4 12.01 1.85 10.19 o 0 8 4 1.46 3.42 12.59 o -6 1 5 2.89 0.00 10.90 o -5 1 5 10.04 15.37 8.51 o -4 1 5 116.09 140.87 8.83 o -3 1 5 120.72 102.36 5.94 o -2 1 5 307.07 296.73 7.87 o -1 1 5 8.18 9.86 3.15 o 0 1 5 97.76 106.44 4.39 o 1 1 5 282.12 268.41 7.96 o 2 1 5 61.68 74.27 7.38 o 3 1 5 11.27 0.00 6.53 o 4 1 5 173.14 135.25 15.16 o -6 2 5 1.06 0.00 11.11 o -5 2 5 19.31 5.41 9.68 o -4 2 5 0.15 0.00 5.42 o -3 2 5 622.64 601.21 15.13 o -2 2 5 16.78 13.75 3.76 o -1 2 5 0.28 0.00 2.97 o 0 2 5 24.97 18.62 4.75 o 1 2 5 11.79 9.04 4.67 o 2 2 5 35.50 36.75 6.29 o 3 2 5 39.10 29.41 8.17 o 4 2 5 2.17 8.33 11.33 o -6 3 5 44.32 46.09 9.75 o -5 3 5 21.96 21.67 8.35 o -4 3 5 0.87 0.00 5.70 o -3 3 5 141.10 168.65 8.87 o -2 3 5 358.11 364.58 10.19 o -1 3 5 339.68 369.72 11.62 o 0 3 5 64.22 75.22 6.80 o 1 3 5 76.71 99.00 8.65 o 2 3 5 182.22 186.07 10.09 o 3 3 5 1083.46 1051.22 67.56 o 4 3 5 9.04 0.00 12.71 o -5 4 5 0.81 0.00 8.87 o -4 4 5 82.28 86.59 14.37 o -3 4 5 27.08 40.02 6.30 o -2 4 5 17.64 25.59 4.89 o -1 4 5 12.57 6.07 5.10 o 0 4 5 8.08 9.00 5.69 o 1 4 5 27.03 19.32 6.09 o 2 4 5 906.93 936.58 36.86 o 3 4 5 95.73 108.68 14.83 o -5 5 5 0.59 0.00 10.34 o -4 5 5 24.01 25.95 10.46 o -3 5 5 298.68 311.95 13.75 o -2 5 5 1.01 0.00 6.03 o -1 5 5 141.16 152.57 9.27 o 0 5 5 1.93 0.00 6.14 o 1 5 5 2.45 0.00 9.29 o 2 5 5 98.66 96.72 26.17 o 3 5 5 127.31 146.07 24.31 o -4 6 5 12.23 6.72 10.36 o -3 6 5 59.84 71.88 13.35 o -2 6 5 11.24 0.00 13.65 o -1 6 5 5.91 0.00 7.20 o 0 6 5 118.31 113.82 10.96 o 1 6 5 0.54 0.00 9.29 o 2 6 5 7.20 23.02 20.29 o -3 7 5 0.52 0.00 10.99 o -2 7 5 0.47 0.00 12.29 o -1 7 5 0.11 4.57 9.75 o 0 7 5 4.31 0.00 11.80 o 1 7 5 17.71 22.17 11.01 o -6 0 6 52.06 45.34 21.80 o -5 0 6 263.96 298.70 50.00 o -4 0 6 5.99 8.94 10.15 o -3 0 6 27.48 15.52 6.98 o -2 0 6 0.49 6.27 5.66 o -1 0 6 9.75 9.88 4.39 o 0 0 6 321.89 395.02 20.91 o 1 0 6 203.31 222.89 9.37 o 2 0 6 23.24 19.29 6.73 o 3 0 6 147.42 140.21 15.59 o 4 0 6 28.98 41.39 28.25 o -6 1 6 32.22 4.18 11.42 o -5 1 6 59.84 56.98 8.82 o -4 1 6 22.10 28.65 6.32 o -3 1 6 1.30 0.00 4.46 o -2 1 6 17.83 16.44 3.88 o -1 1 6 12.83 11.02 3.86 o 0 1 6 363.52 366.96 10.81 o 1 1 6 12.45 5.13 4.84 o 2 1 6 12.11 6.15 5.57 o 3 1 6 0.91 0.00 9.72 o 4 1 6 124.44 110.56 16.16 o -6 2 6 0.02 0.00 9.76 o -5 2 6 24.51 11.67 8.80 o -4 2 6 19.01 7.32 5.96 o -3 2 6 378.27 351.82 11.47 o -2 2 6 637.64 629.39 16.43 o 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