#------------------------------------------------------------------------------ #$Date: 2021-02-20 08:15:57 +0200 (Sat, 20 Feb 2021) $ #$Revision: 262111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243753.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_2243753 _cell_angle_alpha 95.204 _cell_angle_beta 107.729 _cell_angle_gamma 111.462 _cell_length_a 7.6516 _cell_length_b 9.9272 _cell_length_c 10.0722 _exptl_crystal_F_000 374.00 _reflns_d_resolution_high 0.6989 _cod_data_source_file pk2655Isup2.hkl _cod_data_source_block I _shelx_title ' SGao12 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.73 _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 1 0 0 1164.69 1242.64 12.15 o 2 0 0 284.09 293.94 9.05 o 3 0 0 982.90 1080.57 15.18 o 4 0 0 4.40 13.53 6.82 o 5 0 0 396.75 393.06 11.69 o 6 0 0 402.92 388.68 19.39 o 7 0 0 30.43 19.41 24.44 o 8 0 0 196.40 136.60 39.50 o 9 0 0 6.26 -17.42 39.75 o -9 1 0 8.00 -3.24 38.06 o -8 1 0 42.50 17.56 33.74 o -7 1 0 615.72 541.40 26.54 o -6 1 0 125.98 129.75 13.02 o -5 1 0 188.83 177.79 9.88 o -4 1 0 537.15 517.08 13.38 o -3 1 0 312.76 333.10 8.74 o -2 1 0 1726.30 1687.40 16.21 o -1 1 0 4208.05 4535.46 30.01 o 0 1 0 6063.53 6943.14 49.54 o 1 1 0 403.10 393.53 9.20 o 2 1 0 321.73 326.85 9.96 o 3 1 0 2053.96 2011.98 20.21 o 4 1 0 3.51 8.21 8.13 o 5 1 0 47.60 39.52 11.06 o 6 1 0 23.66 38.39 14.71 o 7 1 0 432.77 413.83 31.62 o 8 1 0 644.54 609.42 50.44 o 9 1 0 82.89 206.53 73.78 o -10 2 0 6.14 -41.08 42.34 o -9 2 0 20.21 -35.30 35.30 o -8 2 0 5.10 12.52 26.19 o -7 2 0 667.31 645.03 27.25 o -6 2 0 5.02 0.75 9.25 o -5 2 0 26.99 44.47 8.09 o -4 2 0 918.38 871.18 14.82 o -3 2 0 206.84 168.32 6.92 o -2 2 0 2398.57 2542.21 20.73 o -1 2 0 3779.23 3800.07 26.43 o 0 2 0 1838.25 1764.33 16.87 o 1 2 0 2659.03 2802.13 27.57 o 2 2 0 409.88 414.48 11.98 o 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11 0 267.41 238.47 27.17 o -4 11 0 210.96 183.21 27.82 o -3 11 0 24.59 33.58 22.16 o -2 11 0 49.93 90.72 24.37 o -1 11 0 26.86 57.89 35.80 o 0 11 0 194.05 144.08 35.95 o 1 11 0 212.84 151.59 40.31 o 2 11 0 89.66 14.37 44.52 o -8 12 0 6.24 4.52 31.15 o -7 12 0 170.01 165.22 33.61 o -6 12 0 339.60 365.20 32.31 o -5 12 0 174.97 168.71 28.55 o -4 12 0 54.41 53.75 24.50 o -3 12 0 60.48 42.08 23.49 o -2 12 0 16.46 10.48 25.68 o -1 12 0 122.92 239.92 42.15 o 0 12 0 9.60 -45.59 124.97 o 1 12 0 17.78 84.95 42.42 o -7 13 0 102.22 106.07 34.97 o -6 13 0 227.23 201.90 37.20 o -5 13 0 270.89 285.73 42.84 o -4 13 0 17.75 2.67 25.83 o -3 13 0 36.56 14.88 30.91 o -2 13 0 142.85 179.05 52.14 o -1 13 0 21.03 35.14 85.16 o -5 14 0 63.80 44.79 31.35 o -4 14 0 72.36 79.86 32.28 o -3 14 0 357.47 280.27 72.04 o 3 -14 1 20.42 24.93 61.96 o 4 -14 1 125.13 132.90 31.03 o 5 -14 1 126.86 123.50 36.75 o 0 -13 1 52.27 138.18 48.47 o 1 -13 1 43.73 3.47 38.87 o 2 -13 1 36.71 64.88 31.56 o 3 -13 1 128.17 158.78 25.77 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o 9 -4 1 176.59 207.11 29.59 o 10 -4 1 83.12 52.98 36.27 o -8 -3 1 1.37 26.56 27.41 o -7 -3 1 31.34 -3.87 23.41 o -6 -3 1 106.35 89.22 22.91 o -5 -3 1 1412.86 1415.47 33.88 o -4 -3 1 1092.77 1185.75 32.41 o -3 -3 1 97.21 109.87 11.13 o -2 -3 1 37.75 52.73 6.56 o -1 -3 1 2136.50 2056.94 26.76 o 0 -3 1 72.87 72.41 6.09 o 1 -3 1 3071.80 3155.32 22.61 o 2 -3 1 335.97 355.86 7.19 o 3 -3 1 549.23 604.33 16.54 o 4 -3 1 4009.39 4059.07 35.30 o 5 -3 1 1003.17 961.59 16.82 o 6 -3 1 10.64 27.84 13.87 o 7 -3 1 42.93 5.03 20.22 o 8 -3 1 101.86 93.03 26.75 o 9 -3 1 156.83 217.21 36.15 o -9 -2 1 11.53 25.66 44.28 o -8 -2 1 29.69 -3.86 35.92 o -7 -2 1 73.69 13.46 33.04 o -6 -2 1 144.88 156.97 20.76 o -5 -2 1 349.22 348.30 16.82 o -4 -2 1 70.94 76.33 9.71 o -3 -2 1 398.95 406.64 12.17 o -2 -2 1 3219.29 3151.26 31.47 o -1 -2 1 276.46 256.05 9.30 o 0 -2 1 1525.82 1327.80 11.98 o 1 -2 1 1032.98 996.21 8.69 o 2 -2 1 907.08 817.51 10.51 o 3 -2 1 4817.03 5099.81 43.12 o 4 -2 1 2461.18 2483.99 23.61 o 5 -2 1 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784.41 13.13 o 3 0 1 384.80 380.89 9.92 o 4 0 1 199.26 217.84 12.18 o 5 0 1 177.75 179.34 10.55 o 6 0 1 907.72 947.54 31.87 o 7 0 1 415.02 346.93 29.05 o 8 0 1 171.81 142.12 54.35 o 9 0 1 0.74 20.67 37.28 o -9 1 1 30.21 47.54 38.63 o -8 1 1 73.02 67.47 28.79 o -7 1 1 63.95 88.84 24.90 o -6 1 1 518.39 514.54 17.21 o -5 1 1 778.86 788.93 18.07 o -4 1 1 918.47 913.07 15.39 o -3 1 1 711.23 651.94 11.67 o -2 1 1 179.23 162.79 5.31 o -1 1 1 5147.29 5635.42 35.72 o 0 1 1 1377.29 1483.05 11.89 o 1 1 1 410.52 451.48 18.01 o 2 1 1 31.02 30.19 7.31 o 3 1 1 293.10 282.64 10.59 o 4 1 1 964.53 941.59 18.81 o 5 1 1 214.55 198.89 17.53 o 6 1 1 154.61 138.87 23.46 o 7 1 1 0.38 30.04 32.06 o 8 1 1 26.35 -28.97 37.66 o -10 2 1 56.66 25.61 59.59 o -9 2 1 4.70 30.24 36.61 o -8 2 1 1.93 -12.84 31.93 o -7 2 1 134.87 111.89 18.87 o -6 2 1 1680.74 1690.58 25.30 o -5 2 1 1223.59 1316.79 19.89 o -4 2 1 187.14 182.78 7.36 o -3 2 1 2364.50 2191.93 22.05 o -2 2 1 85.36 91.81 5.99 o -1 2 1 1724.53 1604.51 12.36 o 0 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