#------------------------------------------------------------------------------ #$Date: 2022-01-08 04:46:06 +0200 (Sat, 08 Jan 2022) $ #$Revision: 271957 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243996.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_2243996 _cell_angle_alpha 85.843 _cell_angle_beta 81.208 _cell_angle_gamma 83.107 _cell_length_a 7.7687 _cell_length_b 12.0992 _cell_length_c 12.5722 _exptl_crystal_F_000 585.53 _reflns_d_resolution_high 0.8378 _cod_data_source_file mw2183Isup2.hkl _cod_data_source_block I _shelx_title ' PhCF3Mo2.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.78 _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 5035.43 4860.61 26.76 o 2 0 0 103.53 118.96 3.51 o 3 0 0 226.20 210.31 6.47 o 4 0 0 133.06 151.27 6.87 o 5 0 0 3741.90 3857.11 31.47 o 6 0 0 2586.51 2583.46 23.82 o 7 0 0 14.15 20.81 6.67 o 8 0 0 146.29 118.80 12.22 o 9 0 0 9.90 -2.70 11.74 o -8 1 0 181.78 148.45 13.11 o -7 1 0 94.03 105.05 9.17 o -6 1 0 2761.56 2828.16 27.46 o -5 1 0 1817.53 1885.92 18.91 o -4 1 0 92.77 114.35 4.03 o -3 1 0 2.18 9.93 1.69 o -2 1 0 1023.53 1091.06 7.31 o -1 1 0 4305.94 4209.16 23.31 o 1 1 0 7391.12 6914.67 53.92 o 2 1 0 286.59 313.38 4.13 o 3 1 0 63.01 104.53 9.33 o 4 1 0 3604.32 3697.45 26.79 o 5 1 0 4399.97 4326.74 34.55 o 6 1 0 2108.82 2144.68 22.40 o 7 1 0 831.88 826.91 18.11 o 8 1 0 0.06 6.40 9.11 o 9 1 0 211.58 182.84 14.96 o -8 2 0 443.53 456.94 22.09 o -7 2 0 691.58 713.52 19.90 o -6 2 0 25.79 34.63 4.69 o -5 2 0 1336.74 1421.74 13.31 o -4 2 0 4.26 4.93 2.23 o -3 2 0 3779.51 3864.15 26.71 o -2 2 0 1278.76 1174.57 8.57 o -1 2 0 2716.77 2871.93 16.97 o 0 2 0 5638.61 5518.49 31.74 o 1 2 0 26342.24 22347.96 216.97 o 2 2 0 69.89 66.18 2.35 o 3 2 0 4402.57 4543.50 24.99 o 4 2 0 197.94 142.92 4.75 o 5 2 0 734.89 669.50 9.35 o 6 2 0 1126.03 1162.30 15.57 o 7 2 0 418.43 385.92 15.94 o 8 2 0 138.60 93.04 12.36 o 9 2 0 269.40 265.53 35.60 o -8 3 0 509.92 555.64 25.41 o -7 3 0 438.45 421.10 18.63 o -6 3 0 143.59 140.07 7.01 o -5 3 0 11.25 15.33 3.01 o -4 3 0 495.37 507.06 7.16 o -3 3 0 10283.83 10872.26 54.61 o -2 3 0 185.53 148.80 3.12 o -1 3 0 124.80 89.79 3.00 o 0 3 0 1559.65 1491.65 9.78 o 1 3 0 124.70 143.60 2.91 o 2 3 0 12564.12 12130.19 66.13 o 3 3 0 6392.42 6161.88 32.11 o 4 3 0 1001.20 988.49 9.85 o 5 3 0 860.43 809.57 10.36 o 6 3 0 300.22 310.48 9.03 o 7 3 0 2.58 -2.82 4.23 o 8 3 0 553.50 610.90 33.57 o 9 3 0 75.12 99.70 15.48 o -8 4 0 556.38 573.76 15.29 o -7 4 0 443.47 463.95 13.00 o -6 4 0 86.22 62.53 4.92 o -5 4 0 86.41 61.47 4.49 o -4 4 0 129.67 135.65 4.99 o -3 4 0 1446.42 1319.80 10.87 o -2 4 0 9831.06 10048.66 56.72 o -1 4 0 2955.71 2960.94 25.09 o 0 4 0 697.00 732.15 6.98 o 1 4 0 1272.56 1299.46 9.93 o 2 4 0 9840.75 9650.22 48.82 o 3 4 0 5144.67 5055.89 27.71 o 4 4 0 1316.31 1256.02 11.94 o 5 4 0 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995.57 963.57 22.91 o -7 7 0 157.29 142.66 12.17 o -6 7 0 1276.97 1200.29 22.06 o -5 7 0 718.07 789.92 26.53 o -4 7 0 1464.98 1514.62 18.00 o -3 7 0 6.95 7.37 3.38 o -2 7 0 369.26 452.95 8.21 o -1 7 0 704.37 647.99 7.54 o 0 7 0 2948.10 2856.24 22.55 o 1 7 0 2517.69 2348.86 16.73 o 2 7 0 1547.91 1519.83 13.46 o 3 7 0 182.29 184.14 6.21 o 4 7 0 2715.22 2707.29 25.67 o 5 7 0 1557.31 1550.23 18.22 o 6 7 0 844.43 896.96 19.02 o 7 7 0 243.74 276.69 14.89 o 8 7 0 343.12 348.83 22.52 o -7 8 0 56.28 51.75 22.62 o -6 8 0 378.25 396.00 16.82 o -5 8 0 1357.16 1361.33 22.34 o -4 8 0 178.76 165.00 8.85 o -3 8 0 13.74 31.85 4.99 o -2 8 0 402.97 369.28 8.64 o -1 8 0 1650.19 1713.35 13.99 o 0 8 0 6297.42 6300.54 35.99 o 1 8 0 1424.58 1433.88 13.06 o 2 8 0 179.20 142.56 5.72 o 3 8 0 0.01 -0.50 3.16 o 4 8 0 1326.13 1363.15 18.40 o 5 8 0 4266.77 4312.33 36.36 o 6 8 0 1219.65 1307.63 20.54 o 7 8 0 215.75 196.34 13.05 o 8 8 0 189.39 183.06 18.16 o -6 9 0 572.41 532.49 24.68 o -5 9 0 958.20 937.50 22.38 o -4 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497.97 21.40 o 6 11 0 102.95 102.39 16.52 o -4 12 0 125.33 158.04 15.25 o -3 12 0 932.59 903.31 25.75 o -2 12 0 647.67 628.89 22.27 o -1 12 0 258.36 243.24 16.75 o 0 12 0 0.03 14.93 6.22 o 1 12 0 118.28 88.16 8.82 o 2 12 0 847.38 810.21 20.47 o 3 12 0 737.86 786.17 18.58 o 4 12 0 388.55 497.86 19.12 o 5 12 0 59.34 44.28 12.29 o -3 13 0 505.99 526.99 68.49 o -2 13 0 349.19 373.33 27.62 o -1 13 0 24.83 33.50 11.41 o 0 13 0 7.72 10.78 9.31 o 1 13 0 133.90 129.18 10.30 o 2 13 0 354.95 433.89 18.43 o 3 13 0 846.46 847.59 26.29 o 4 13 0 259.63 299.37 23.73 o -1 14 0 0.08 30.97 21.80 o 0 14 0 185.87 164.24 21.83 o 1 14 0 173.92 207.94 15.09 o 2 14 0 212.44 193.20 14.30 o 3 14 0 107.32 133.00 46.44 o -2 -14 1 330.50 477.74 29.25 o -1 -14 1 415.66 467.95 27.33 o 0 -14 1 177.80 151.55 16.17 o -4 -13 1 98.54 47.24 16.97 o -3 -13 1 355.07 368.87 25.51 o -2 -13 1 331.21 386.18 20.61 o -1 -13 1 207.35 195.21 18.25 o 0 -13 1 2.12 11.54 8.97 o 1 -13 1 2.00 -1.56 10.53 o 2 -13 1 334.72 340.57 22.78 o 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