#------------------------------------------------------------------------------ #$Date: 2017-08-23 09:25:03 +0300 (Wed, 23 Aug 2017) $ #$Revision: 199900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242291.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_2242291 _cell_angle_alpha 75.858 _cell_angle_beta 78.460 _cell_angle_gamma 77.488 _cell_length_a 8.0872 _cell_length_b 9.4146 _cell_length_c 13.0721 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7478 _cod_data_source_file zl2710Isup2.hkl _cod_data_source_block I _shelx_title ' ca169_ma in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.49 _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 3 0 0 6548.29 6631.99 45.82 o 4 0 0 1103.01 1071.90 7.23 o 5 0 0 19.48 22.68 0.79 o 6 0 0 904.66 933.12 6.83 o 7 0 0 493.59 490.51 5.40 o 8 0 0 368.46 352.86 5.08 o 9 0 0 825.05 843.87 9.92 o 10 0 0 322.37 341.68 6.96 o -10 1 0 128.39 130.09 5.53 o -9 1 0 861.50 880.01 12.11 o -8 1 0 293.10 301.81 4.70 o -7 1 0 163.77 154.37 3.05 o -6 1 0 920.82 944.60 6.96 o -5 1 0 921.22 960.86 6.44 o -4 1 0 347.32 308.08 2.50 o -3 1 0 1754.68 1795.52 10.19 o -2 1 0 1479.07 1547.98 8.58 o -1 1 0 3734.58 3873.29 34.55 o 2 1 0 18.23 9.93 0.53 o 3 1 0 4430.13 4394.48 24.29 o 4 1 0 6754.59 6893.08 40.23 o 5 1 0 576.00 553.54 3.92 o 6 1 0 1.02 0.21 0.56 o 7 1 0 0.05 -0.52 0.52 o 8 1 0 112.84 116.33 2.58 o 9 1 0 214.36 209.44 4.95 o 10 1 0 241.60 243.87 7.78 o -9 2 0 311.04 302.56 8.64 o -8 2 0 814.58 807.87 18.14 o -7 2 0 188.69 185.42 3.38 o -6 2 0 1116.04 1119.33 9.46 o -5 2 0 4205.21 4256.27 28.59 o -4 2 0 1741.12 1731.06 11.38 o -3 2 0 1351.17 1474.42 8.55 o -2 2 0 395.17 374.69 2.57 o 0 2 0 2612.91 2602.93 22.84 o 1 2 0 5740.49 5696.07 97.18 o 2 2 0 2975.88 2966.37 18.06 o 3 2 0 997.85 1031.87 6.08 o 4 2 0 9102.97 8839.76 107.79 o 5 2 0 4383.84 4396.98 24.79 o 6 2 0 12.19 11.57 0.56 o 7 2 0 349.86 348.22 3.36 o 8 2 0 321.36 316.76 4.69 o 9 2 0 148.39 142.20 5.70 o 10 2 0 142.46 142.54 6.05 o -9 3 0 120.25 113.85 5.53 o -8 3 0 202.06 202.61 5.09 o -7 3 0 17.49 19.65 1.87 o -6 3 0 153.65 147.53 7.26 o -5 3 0 1772.07 1765.43 15.83 o -4 3 0 3963.55 3974.42 33.86 o -3 3 0 268.45 290.88 2.77 o -2 3 0 2528.88 2720.08 19.92 o -1 3 0 5515.69 5686.41 55.60 o 0 3 0 1458.65 1405.14 12.67 o 1 3 0 2844.49 2804.30 22.28 o 2 3 0 871.20 966.31 8.15 o 3 3 0 5618.94 5589.06 39.25 o 4 3 0 4035.95 4009.58 26.76 o 5 3 0 675.21 681.08 5.35 o 6 3 0 69.10 77.23 3.18 o 7 3 0 75.47 65.84 1.43 o 8 3 0 75.30 69.96 3.80 o 9 3 0 231.60 227.29 7.26 o 10 3 0 495.55 506.90 12.63 o -9 4 0 335.10 334.55 9.68 o -8 4 0 252.57 237.15 7.61 o -7 4 0 57.92 60.75 2.85 o -6 4 0 432.81 430.29 6.25 o -5 4 0 731.17 727.40 7.63 o -4 4 0 991.18 985.83 8.39 o -3 4 0 685.96 723.12 6.27 o -2 4 0 208.70 207.36 3.06 o -1 4 0 2951.12 2985.75 26.93 o 0 4 0 13064.55 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880.32 22.44 o 0 11 0 213.42 209.05 6.83 o 1 11 0 179.55 172.38 4.50 o 2 11 0 187.98 193.77 3.44 o 3 11 0 1.30 1.36 0.61 o 4 11 0 20.85 18.95 1.50 o 5 11 0 201.19 200.20 3.89 o 6 11 0 60.31 59.88 2.50 o 1 12 0 0.56 0.25 0.82 o 2 12 0 77.63 79.13 2.25 o 3 12 0 182.62 176.64 4.39 o -5 -11 1 312.23 307.08 5.23 o -4 -11 1 65.57 56.90 2.13 o -3 -11 1 1.69 0.95 1.36 o -2 -11 1 41.07 42.78 1.72 o -1 -11 1 133.71 131.09 3.06 o 0 -11 1 82.61 84.42 2.80 o 1 -11 1 91.41 81.76 3.17 o 2 -11 1 621.54 638.15 10.46 o -7 -10 1 831.88 827.95 11.13 o -6 -10 1 1.12 0.24 0.94 o -5 -10 1 634.40 618.61 12.10 o -4 -10 1 140.25 133.42 2.96 o -3 -10 1 61.23 57.86 1.77 o -2 -10 1 1.27 0.17 0.66 o -1 -10 1 442.26 466.12 5.70 o 0 -10 1 289.46 286.15 5.13 o 1 -10 1 99.52 92.77 4.36 o 2 -10 1 768.60 795.30 10.00 o 3 -10 1 205.16 223.70 7.26 o 4 -10 1 4.39 -2.07 2.07 o -8 -9 1 511.19 537.02 12.12 o -7 -9 1 196.40 200.46 3.54 o -6 -9 1 2.00 -0.55 0.87 o -5 -9 1 32.09 26.05 1.77 o -4 -9 1 105.16 107.78 2.38 o -3 -9 1 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