#------------------------------------------------------------------------------ #$Date: 2019-06-17 12:15:13 +0300 (Mon, 17 Jun 2019) $ #$Revision: 216016 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/14/1551448.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1551448 _audit_creation_date 17-05-13 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 100.208(3) _cell_angle_gamma 90 _cell_length_a 12.0069(4) _cell_length_b 3.9729(2) _cell_length_c 22.0798(7) _cod_data_source_file 41557_2018_67_MOESM77_ESM.fcf _cod_data_source_block 7Br4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,z+1/2 -x,y,-z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma 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32.13 o 0.2512E-04 10 1 0 1474.59 1534.29 21.64 o 0.4278E-04 11 1 0 7.75 5.64 1.87 o 0.2555E+00 12 1 0 321.08 290.91 8.59 o 0.1020E-02 13 1 0 38.66 40.27 2.41 o 0.4661E-01 14 1 0 -0.63 0.01 0.46 o 0.4673E+01 0 2 0 994.78 1028.11 52.63 o 0.7639E-04 1 2 0 1460.07 1222.99 66.50 o 0.4676E-04 2 2 0 1905.40 1749.06 53.62 o 0.2833E-04 3 2 0 4095.92 4066.43 87.93 o 0.5746E-05 4 2 0 2177.96 2358.72 73.08 o 0.1719E-04 5 2 0 165.70 155.02 22.00 o 0.1360E-02 6 2 0 2052.33 2104.76 78.23 o 0.2013E-04 7 2 0 1703.51 2027.10 56.62 o 0.2497E-04 8 2 0 184.50 227.75 12.64 o 0.1621E-02 9 2 0 10.06 7.81 3.56 o 0.7476E-01 10 2 0 92.29 96.76 8.15 o 0.6356E-02 11 2 0 117.34 118.45 4.75 o 0.6175E-02 12 2 0 90.86 81.69 6.64 o 0.8631E-02 13 2 0 159.28 137.68 6.40 o 0.3992E-02 0 3 0 3.69 22.12 7.93 o 0.1537E-01 1 3 0 551.58 574.54 25.06 o 0.2603E-03 2 3 0 153.69 148.15 12.35 o 0.2648E-02 3 3 0 22.32 9.97 7.15 o 0.1882E-01 4 3 0 20.23 8.24 8.37 o 0.1397E-01 5 3 0 10.42 11.92 5.43 o 0.3246E-01 6 3 0 -1.01 5.04 4.43 o 0.5076E-01 7 3 0 9.53 8.50 2.59 o 0.1336E+00 8 3 0 13.28 15.48 2.41 o 0.1251E+00 9 3 0 58.99 58.13 4.26 o 0.1914E-01 10 3 0 42.94 44.34 2.87 o 0.3653E-01 11 3 0 28.92 30.63 2.79 o 0.5953E-01 0 4 0 11.58 12.19 5.75 o 0.2899E-01 1 4 0 25.46 19.37 4.62 o 0.3857E-01 2 4 0 231.74 204.31 12.96 o 0.1601E-02 3 4 0 680.14 609.00 27.54 o 0.2100E-03 4 4 0 298.06 240.88 17.06 o 0.1034E-02 5 4 0 7.85 6.95 3.27 o 0.8919E-01 6 4 0 184.12 159.99 10.19 o 0.2590E-02 7 4 0 332.33 295.41 11.39 o 0.9291E-03 8 4 0 202.81 186.57 7.19 o 0.2379E-02 -14 1 1 208.28 191.39 4.00 o 0.2478E-02 -13 1 1 379.75 350.25 7.62 o 0.7391E-03 -12 1 1 218.36 211.05 7.18 o 0.1971E-02 -11 1 1 13.52 11.12 2.17 o 0.1633E+00 -10 1 1 1208.80 1259.86 19.66 o 0.6318E-04 -9 1 1 2636.54 2802.51 37.28 o 0.1301E-04 -8 1 1 3.60 5.68 7.61 o 0.1724E-01 -7 1 1 275.66 309.58 37.51 o 0.4353E-03 -6 1 1 37.63 32.10 12.10 o 0.6333E-02 -5 1 1 331.54 353.75 40.76 o 0.3493E-03 -4 1 1 7434.91 7225.52 195.91 o 0.1751E-05 -3 1 1 15977.15 15762.42 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2 2885.66 2287.69 122.09 o 0.1301E-04 6 0 2 8275.48 8024.27 205.68 o 0.1429E-05 7 0 2 14421.00 14215.59 276.93 o 0.4721E-06 8 0 2 9405.95 9526.92 224.18 o 0.1053E-05 9 0 2 932.37 838.58 37.73 o 0.1113E-03 10 0 2 2088.00 2134.31 32.56 o 0.2177E-04 11 0 2 48.46 43.47 4.79 o 0.2308E-01 12 0 2 3.02 0.65 3.15 o 0.1007E+00 13 0 2 69.94 63.30 6.29 o 0.1215E-01 14 0 2 4.36 5.90 1.58 o 0.3602E+00 -14 1 2 82.63 82.09 2.58 o 0.1347E-01 -13 1 2 403.64 366.29 7.95 o 0.6686E-03 -12 1 2 274.26 271.53 7.79 o 0.1247E-02 -11 1 2 202.91 204.20 7.64 o 0.2109E-02 -10 1 2 382.20 419.57 11.05 o 0.5632E-03 -9 1 2 625.44 653.49 19.93 o 0.2196E-03 -8 1 2 26.98 30.45 15.19 o 0.4180E-02 -7 1 2 118.72 125.34 25.88 o 0.1217E-02 -6 1 2 930.82 911.59 66.88 o 0.7743E-04 -5 1 2 1724.68 1615.90 88.83 o 0.2842E-04 -4 1 2 4668.95 3941.66 142.06 o 0.5117E-05 -3 1 2 7618.83 6490.83 127.53 o 0.2048E-05 -2 1 2 2596.08 2314.73 54.98 o 0.1638E-04 -1 1 2 44769.14 33660.01 166.83 o 0.7143E-07 0 1 2 352.79 238.73 28.86 o 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