#------------------------------------------------------------------------------ #$Date: 2021-08-11 05:15:44 +0300 (Wed, 11 Aug 2021) $ #$Revision: 268023 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243895.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_2243895 _cell_angle_alpha 113.083 _cell_angle_beta 99.148 _cell_angle_gamma 99.380 _cell_length_a 9.1719 _cell_length_b 11.7493 _cell_length_c 12.6049 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file jq20081sup2.hkl _cod_data_source_block 1 _shelx_title ' CC2107_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.50 _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 10.82 5.19 0.48 o 2 0 0 13780.63 13885.07 367.84 o 3 0 0 151.81 109.10 1.64 o 4 0 0 6565.19 7046.44 52.63 o 5 0 0 516.48 486.87 4.83 o 6 0 0 420.76 438.02 4.70 o 7 0 0 1168.65 1134.89 10.57 o 8 0 0 28.62 37.70 1.85 o 9 0 0 1539.40 1560.95 17.82 o 10 0 0 14.58 17.25 2.03 o 11 0 0 500.84 494.52 8.16 o -11 1 0 359.90 353.17 6.68 o -10 1 0 323.06 303.01 5.89 o -9 1 0 863.48 860.90 11.15 o -8 1 0 21.82 21.21 1.75 o -7 1 0 151.15 161.57 2.97 o -6 1 0 1096.62 1160.39 10.51 o -5 1 0 549.10 575.52 5.50 o -4 1 0 12466.55 13044.55 96.51 o -3 1 0 1689.23 1745.79 13.59 o -2 1 0 870.15 775.87 6.00 o -1 1 0 348.06 299.68 11.42 o 1 1 0 105.06 120.68 1.45 o 2 1 0 316.75 371.06 3.28 o 3 1 0 299.55 251.78 2.65 o 4 1 0 559.52 650.00 5.83 o 5 1 0 3286.47 3246.31 25.14 o 6 1 0 0.13 -0.66 0.66 o 7 1 0 1730.12 1719.54 21.15 o 8 1 0 241.15 245.99 5.25 o 9 1 0 1006.25 1022.17 11.34 o 10 1 0 6.75 5.24 1.58 o 11 1 0 94.03 96.07 3.71 o -11 2 0 132.48 134.84 4.51 o -10 2 0 10.50 13.99 1.79 o -9 2 0 466.92 464.29 7.27 o -8 2 0 317.58 364.31 5.55 o -7 2 0 147.29 157.99 2.83 o -6 2 0 1628.00 1560.82 13.08 o -5 2 0 1145.45 1158.29 10.25 o -4 2 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8.73 5.72 1.44 o 6 8 0 390.50 363.82 6.35 o 7 8 0 195.02 199.52 5.18 o 8 8 0 15.76 19.62 2.29 o -11 9 0 21.76 32.25 3.03 o -10 9 0 547.36 540.61 9.98 o -9 9 0 42.19 42.26 3.64 o -8 9 0 210.30 207.76 5.56 o -7 9 0 0.44 1.32 1.46 o -6 9 0 243.77 246.89 6.18 o -5 9 0 130.98 158.82 4.43 o -4 9 0 2.60 0.61 1.39 o -3 9 0 800.15 820.73 11.42 o -2 9 0 503.19 485.70 6.59 o -1 9 0 431.47 431.27 6.34 o 0 9 0 332.25 317.56 4.93 o 1 9 0 402.26 393.24 5.31 o 2 9 0 624.26 636.18 8.90 o 3 9 0 97.89 101.45 3.34 o 4 9 0 205.52 213.57 4.71 o 5 9 0 28.48 28.81 2.16 o 6 9 0 330.45 326.12 6.81 o 7 9 0 332.16 345.22 7.19 o -10 10 0 278.28 283.46 7.16 o -9 10 0 23.62 26.45 2.71 o -8 10 0 38.45 48.38 3.16 o -7 10 0 408.94 390.43 7.82 o -6 10 0 0.38 -0.23 1.60 o -5 10 0 1518.58 1488.74 18.95 o -4 10 0 50.53 50.87 2.91 o -3 10 0 4115.04 4076.19 44.60 o -2 10 0 278.70 272.90 4.75 o -1 10 0 1569.16 1540.57 16.39 o 0 10 0 50.90 54.24 2.22 o 1 10 0 266.23 255.14 4.38 o 2 10 0 48.69 62.30 3.14 o 3 10 0 8.67 7.07 1.78 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85.03 2.96 o 4 -8 1 1600.81 1609.26 21.98 o 5 -8 1 898.82 906.66 11.37 o 6 -8 1 371.47 382.88 7.96 o 7 -8 1 390.45 391.94 7.25 o 8 -8 1 134.23 127.92 4.28 o 9 -8 1 319.07 330.81 7.03 o 10 -8 1 58.26 62.03 3.01 o 11 -8 1 59.21 66.16 3.25 o -9 -7 1 36.01 41.73 3.13 o -8 -7 1 0.24 -1.51 1.51 o -7 -7 1 244.37 241.05 5.44 o -6 -7 1 11.59 14.25 1.59 o -5 -7 1 748.66 733.11 8.98 o -4 -7 1 602.18 591.84 7.89 o -3 -7 1 1209.78 1249.51 13.27 o -2 -7 1 168.66 162.92 3.18 o -1 -7 1 229.79 222.05 2.92 o 0 -7 1 1529.86 1594.45 13.25 o 1 -7 1 1.89 1.27 0.64 o 2 -7 1 481.01 437.84 4.68 o 3 -7 1 624.40 589.57 6.31 o 4 -7 1 241.69 221.39 3.41 o 5 -7 1 2851.32 2853.94 31.58 o 6 -7 1 665.47 661.18 10.59 o 7 -7 1 585.60 615.51 9.30 o 8 -7 1 95.84 95.66 3.00 o 9 -7 1 1050.68 1036.91 13.14 o 10 -7 1 14.18 13.94 1.90 o 11 -7 1 18.42 21.40 2.94 o -9 -6 1 133.09 142.87 4.48 o -8 -6 1 30.47 27.50 2.10 o -7 -6 1 853.59 860.57 11.12 o -6 -6 1 268.64 266.81 4.59 o -5 -6 1 672.67 661.69 8.12 o -4 -6 1 86.05 90.52 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