#------------------------------------------------------------------------------ #$Date: 2020-02-12 08:18:57 +0200 (Wed, 12 Feb 2020) $ #$Revision: 248067 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243274.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_2243274 _cell_angle_alpha 81.305 _cell_angle_beta 77.323 _cell_angle_gamma 78.395 _cell_length_a 7.4990 _cell_length_b 8.0790 _cell_length_c 9.9800 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7085 _cod_data_source_file vm2227Isup2.hkl _cod_data_source_block I _shelx_title ' S183a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.05 _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 0 128.74 141.56 1.53 o 2 0 0 8290.16 7494.69 312.44 o 3 0 0 3.61 1.71 0.06 o 4 0 0 192.28 179.85 1.79 o 5 0 0 11.31 10.02 0.29 o 6 0 0 50.12 46.32 1.46 o 7 0 0 176.14 179.04 1.97 o 8 0 0 1.63 1.88 0.17 o 9 0 0 3.67 3.71 0.22 o 10 0 0 5.42 5.06 0.31 o -9 1 0 51.17 55.08 2.34 o -8 1 0 0.02 0.03 0.19 o -7 1 0 507.15 556.26 11.09 o -6 1 0 0.10 0.54 0.11 o -5 1 0 2739.66 2811.54 65.72 o -4 1 0 45.06 45.29 0.96 o -3 1 0 1623.32 1573.35 14.78 o -2 1 0 14.66 19.00 0.40 o -1 1 0 1323.44 1569.81 32.28 o 0 1 0 52.73 25.50 0.34 o 1 1 0 16.25 4.41 0.07 o 2 1 0 1329.11 1313.53 18.77 o 3 1 0 173.48 185.01 1.85 o 4 1 0 35.81 38.16 0.46 o 5 1 0 345.68 338.88 3.62 o 6 1 0 195.70 177.87 4.83 o 7 1 0 344.47 345.13 5.23 o 8 1 0 8.46 9.11 0.37 o 9 1 0 3.84 3.54 0.33 o 10 1 0 49.21 56.36 3.14 o -9 2 0 2.03 2.44 0.24 o -8 2 0 67.71 73.03 1.95 o -7 2 0 129.52 147.22 2.48 o -6 2 0 362.09 380.84 4.40 o -5 2 0 530.76 549.98 5.71 o -4 2 0 591.37 570.39 5.49 o -3 2 0 263.83 291.92 7.76 o -2 2 0 1385.85 1540.50 43.03 o -1 2 0 558.55 520.08 13.70 o 0 2 0 4367.51 3771.29 111.95 o 1 2 0 1513.50 1273.26 29.58 o 2 2 0 1667.29 1677.64 27.30 o 3 2 0 20.40 27.14 0.33 o 4 2 0 1.41 1.51 0.07 o 5 2 0 1.81 3.74 0.11 o 6 2 0 18.90 15.40 0.25 o 7 2 0 9.04 8.78 0.20 o 8 2 0 14.95 19.38 0.35 o 9 2 0 30.23 34.45 0.54 o 10 2 0 1.57 2.46 0.25 o -9 3 0 83.62 76.59 2.49 o -8 3 0 3.33 4.32 0.24 o -7 3 0 363.00 379.98 17.12 o -6 3 0 0.35 0.49 0.12 o -5 3 0 606.47 658.07 7.99 o -4 3 0 257.75 280.84 3.14 o -3 3 0 568.17 597.61 6.39 o -2 3 0 307.67 293.56 4.24 o -1 3 0 50.45 42.60 1.37 o 0 3 0 337.35 301.66 4.97 o 1 3 0 2773.30 2476.23 267.71 o 2 3 0 40.89 28.37 0.39 o 3 3 0 159.30 172.30 3.17 o 4 3 0 2.34 3.60 0.10 o 5 3 0 34.36 25.21 0.33 o 6 3 0 53.30 53.03 0.89 o 7 3 0 187.30 172.88 6.95 o 8 3 0 42.23 47.75 0.73 o 9 3 0 50.20 48.58 2.22 o 10 3 0 110.73 127.11 2.18 o -8 4 0 141.44 134.26 4.49 o -7 4 0 6.89 4.69 0.48 o -6 4 0 111.77 120.84 1.88 o -5 4 0 0.07 0.66 0.12 o -4 4 0 384.70 414.40 15.01 o -3 4 0 19.78 17.81 0.29 o -2 4 0 0.89 4.05 0.11 o -1 4 0 60.78 39.51 1.47 o 0 4 0 118.09 109.05 4.58 o 1 4 0 36.62 38.39 0.73 o 2 4 0 11.67 14.53 0.22 o 3 4 0 0.90 1.58 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73.87 70.91 2.42 o 7 6 0 457.53 379.60 17.45 o 8 6 0 43.66 39.22 0.59 o 9 6 0 113.03 103.56 1.26 o -6 7 0 6.06 5.62 0.41 o -5 7 0 1.72 1.25 0.19 o -4 7 0 12.97 10.94 0.48 o -3 7 0 1.06 1.19 0.16 o -2 7 0 221.25 222.39 10.19 o 0 7 0 565.31 559.93 21.59 o 1 7 0 349.23 314.40 7.28 o 2 7 0 862.52 813.34 29.77 o 3 7 0 111.82 116.12 3.19 o 4 7 0 323.55 298.55 26.84 o 5 7 0 2.20 2.94 0.17 o 6 7 0 178.45 170.74 4.12 o 7 7 0 5.07 5.85 0.24 o 8 7 0 4.38 3.95 0.26 o 9 7 0 4.62 3.99 0.31 o -5 8 0 24.10 17.48 0.42 o -4 8 0 64.14 55.93 3.42 o -3 8 0 81.85 83.61 4.16 o -2 8 0 109.94 103.88 2.16 o -1 8 0 42.74 46.24 0.66 o 0 8 0 42.48 44.65 0.71 o 1 8 0 177.93 185.22 3.93 o 2 8 0 22.52 25.08 0.57 o 3 8 0 100.35 107.54 1.49 o 4 8 0 11.89 10.64 0.26 o 5 8 0 332.22 316.14 19.72 o 6 8 0 62.52 58.88 0.79 o 7 8 0 236.55 208.14 11.24 o 8 8 0 2.77 2.23 0.27 o -4 9 0 60.12 49.11 1.80 o -3 9 0 100.96 93.14 1.51 o -2 9 0 175.59 185.63 5.18 o -1 9 0 117.24 129.39 3.92 o 1 9 0 109.83 136.03 4.12 o 2 9 0 266.49 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8.68 0.35 o 1 -9 1 24.67 26.84 0.49 o 2 -9 1 32.62 30.89 0.58 o 3 -9 1 3.48 3.42 0.24 o 4 -9 1 3.68 2.05 0.33 o -8 -8 1 89.39 77.68 1.09 o -7 -8 1 3.39 3.20 0.23 o -6 -8 1 64.28 59.61 0.79 o -5 -8 1 7.30 6.50 0.23 o -4 -8 1 138.72 144.51 2.02 o -3 -8 1 6.89 8.01 0.22 o -2 -8 1 41.32 43.03 0.83 o -1 -8 1 2.80 2.92 0.17 o 0 -8 1 4.70 4.81 0.33 o 1 -8 1 4.38 5.32 0.24 o 2 -8 1 109.64 105.98 1.60 o 3 -8 1 0.03 0.21 0.17 o 4 -8 1 49.71 46.84 1.86 o 5 -8 1 42.12 34.41 0.64 o -8 -7 1 0.25 0.62 0.23 o -7 -7 1 109.84 97.25 1.52 o -6 -7 1 6.38 6.00 0.22 o -5 -7 1 39.84 36.31 0.75 o -4 -7 1 92.16 89.13 1.28 o -3 -7 1 52.94 50.78 1.19 o -2 -7 1 22.27 20.62 0.34 o -1 -7 1 278.41 272.91 6.23 o 0 -7 1 18.17 19.45 0.33 o 1 -7 1 384.38 374.43 15.14 o 2 -7 1 74.72 74.07 3.42 o 3 -7 1 2.55 2.51 0.18 o 4 -7 1 219.30 201.35 6.39 o 5 -7 1 4.21 4.78 0.35 o 6 -7 1 115.42 96.40 2.42 o -9 -6 1 88.16 85.73 2.05 o -8 -6 1 4.27 4.21 0.26 o -7 -6 1 27.82 26.63 1.11 o -6 -6 1 9.78 8.27 0.24 o -5 -6 1 7.19 6.11 0.17 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1 376.75 337.17 4.19 o 4 3 1 1077.86 992.84 35.64 o 5 3 1 609.57 565.04 7.41 o 6 3 1 775.93 710.42 11.75 o 7 3 1 289.77 278.56 7.51 o 8 3 1 301.29 284.71 4.93 o 9 3 1 66.56 71.45 1.24 o 10 3 1 2.09 1.23 0.24 o -8 4 1 0.61 0.62 0.21 o -7 4 1 8.37 7.21 0.27 o -6 4 1 12.59 13.16 0.70 o -5 4 1 38.48 42.72 0.66 o -4 4 1 13.79 15.00 0.26 o -3 4 1 601.43 590.58 13.25 o -2 4 1 269.94 313.98 14.29 o -1 4 1 1263.86 1199.87 15.26 o 0 4 1 784.23 753.49 11.27 o 1 4 1 1709.92 1505.16 24.13 o 2 4 1 494.29 470.20 12.76 o 3 4 1 1404.79 1358.49 21.44 o 4 4 1 762.71 653.71 35.76 o 5 4 1 217.32 215.02 4.03 o 6 4 1 309.00 273.28 5.36 o 7 4 1 44.02 39.53 0.84 o 8 4 1 42.19 40.44 0.65 o 9 4 1 1.52 1.19 0.20 o 10 4 1 31.20 29.53 0.52 o -8 5 1 38.95 33.90 0.84 o -7 5 1 46.30 37.93 0.73 o -6 5 1 129.81 124.30 3.21 o -5 5 1 236.59 180.33 15.71 o -4 5 1 334.46 302.65 5.47 o -3 5 1 136.13 156.14 12.95 o -2 5 1 1138.41 1141.89 58.66 o -1 5 1 151.61 130.58 3.13 o 0 5 1 844.29 736.74 13.46 o 1 5 1 43.40 49.48 1.11 o 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