#------------------------------------------------------------------------------ #$Date: 2019-06-17 12:16:17 +0300 (Mon, 17 Jun 2019) $ #$Revision: 216017 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/14/1551449.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_1551449 _audit_creation_date 17-07-20 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 98.092(7) _cell_angle_gamma 90 _cell_length_a 10.6051(7) _cell_length_b 4.9313(3) _cell_length_c 23.4977(16) _cod_data_source_file 41557_2018_67_MOESM79_ESM.fcf _cod_data_source_block 8Br4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-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 _refln_observed_status _refln_refinement_weight 2 0 0 16448.31 10912.72 257.21 o 0.5903E-06 4 0 0 26027.77 22642.76 418.41 o 0.1717E-06 6 0 0 5281.92 5385.38 215.76 o 0.3004E-05 8 0 0 2997.33 3082.76 94.10 o 0.9789E-05 10 0 0 832.68 728.93 38.72 o 0.1364E-03 12 0 0 81.82 78.60 10.20 o 0.5969E-02 1 1 0 5533.80 4392.85 132.74 o 0.4074E-05 2 1 0 43944.00 34500.68 483.91 o 0.6941E-07 3 1 0 779.12 578.95 45.03 o 0.1614E-03 4 1 0 3794.50 3559.06 170.85 o 0.6192E-05 5 1 0 1161.59 1026.03 103.45 o 0.4508E-04 6 1 0 3511.32 3896.31 179.46 o 0.5741E-05 7 1 0 111.07 150.96 44.27 o 0.4653E-03 8 1 0 1965.89 1997.93 54.37 o 0.2356E-04 9 1 0 221.12 206.69 15.79 o 0.1435E-02 10 1 0 230.67 238.59 15.19 o 0.1270E-02 11 1 0 9.83 8.00 5.90 o 0.2809E-01 12 1 0 148.48 158.30 6.75 o 0.3499E-02 13 1 0 38.37 35.24 4.73 o 0.2810E-01 0 2 0 9985.20 8546.33 227.59 o 0.1154E-05 1 2 0 5415.04 5675.55 120.84 o 0.3059E-05 2 2 0 1382.39 1257.24 97.55 o 0.3789E-04 3 2 0 6063.42 6168.17 150.90 o 0.2507E-05 4 2 0 5053.36 5070.94 142.03 o 0.3614E-05 5 2 0 589.50 575.23 54.13 o 0.1589E-03 6 2 0 971.98 1080.06 68.86 o 0.6393E-04 7 2 0 1648.52 1698.29 47.95 o 0.3269E-04 8 2 0 368.18 369.48 24.52 o 0.5094E-03 9 2 0 -2.90 0.33 5.50 o 0.3309E-01 10 2 0 363.03 391.58 16.95 o 0.5724E-03 11 2 0 184.43 196.74 10.27 o 0.2099E-02 12 2 0 3.64 2.39 2.71 o 0.1350E+00 1 3 0 3334.81 3789.10 104.54 o 0.6982E-05 2 3 0 2216.38 2236.11 98.12 o 0.1685E-04 3 3 0 1851.17 2148.48 91.31 o 0.1987E-04 4 3 0 515.86 632.72 52.26 o 0.1598E-03 5 3 0 2608.43 2754.02 51.46 o 0.1318E-04 6 3 0 205.17 225.27 15.24 o 0.1409E-02 7 3 0 23.19 22.39 6.96 o 0.1864E-01 8 3 0 138.40 140.07 12.51 o 0.2849E-02 9 3 0 438.23 473.21 26.45 o 0.3535E-03 10 3 0 0.56 0.34 4.44 o 0.5064E-01 11 3 0 -2.89 0.01 2.58 o 0.1501E+00 0 4 0 53.64 23.75 11.09 o 0.7448E-02 1 4 0 1092.02 1136.24 34.08 o 0.7279E-04 2 4 0 13.02 25.19 13.27 o 0.5541E-02 3 4 0 1173.83 1286.76 40.99 o 0.5786E-04 4 4 0 5.33 4.35 12.83 o 0.6071E-02 5 4 0 -4.14 2.54 7.39 o 0.1826E-01 6 4 0 95.44 104.68 10.99 o 0.4466E-02 7 4 0 472.94 468.86 14.55 o 0.4128E-03 8 4 0 45.52 31.79 6.81 o 0.1677E-01 9 4 0 9.71 5.09 3.77 o 0.6830E-01 10 4 0 -2.83 1.89 2.85 o 0.1226E+00 1 5 0 138.63 115.46 11.18 o 0.3614E-02 2 5 0 7.07 1.60 5.51 o 0.3287E-01 3 5 0 98.39 76.21 7.91 o 0.7546E-02 4 5 0 3.48 6.53 3.59 o 0.7580E-01 5 5 0 208.48 194.42 7.07 o 0.2240E-02 6 5 0 13.22 9.67 2.55 o 0.1300E+00 7 5 0 2.07 2.56 3.55 o 0.7902E-01 0 6 0 13.51 20.24 4.32 o 0.4572E-01 1 6 0 6.26 6.28 2.83 o 0.1190E+00 2 6 0 7.34 1.29 4.34 o 0.5272E-01 3 6 0 24.70 23.48 4.13 o 0.4390E-01 -13 0 1 118.96 114.54 5.31 o 0.6142E-02 -11 0 1 88.90 109.64 14.36 o 0.3208E-02 -9 0 1 529.87 549.74 41.93 o 0.2124E-03 -7 0 1 -28.51 3.04 33.03 o 0.9155E-03 -5 0 1 8287.00 7401.84 261.71 o 0.1513E-05 -3 0 1 1573.83 1708.05 101.60 o 0.2632E-04 -1 0 1 7.78 12.63 10.25 o 0.9411E-02 1 0 1 1845.88 1285.39 63.25 o 0.3895E-04 3 0 1 5265.97 3664.52 172.69 o 0.4854E-05 5 0 1 187.18 221.63 54.04 o 0.2974E-03 7 0 1 -36.83 1.46 33.35 o 0.8976E-03 9 0 1 363.25 409.65 33.55 o 0.3732E-03 11 0 1 141.47 145.61 15.93 o 0.2165E-02 13 0 1 17.60 15.63 4.01 o 0.5344E-01 -13 1 1 33.70 39.97 4.76 o 0.2701E-01 -12 1 1 -5.44 0.06 3.57 o 0.7804E-01 -11 1 1 347.06 329.56 15.14 o 0.7385E-03 -10 1 1 94.98 106.75 11.36 o 0.4258E-02 -9 1 1 12.52 14.94 7.51 o 0.1712E-01 -8 1 1 78.59 73.88 16.34 o 0.3087E-02 -7 1 1 1227.71 1217.04 109.55 o 0.3717E-04 -6 1 1 371.47 576.69 64.40 o 0.1486E-03 -5 1 1 147.95 243.40 39.96 o 0.4891E-03 -4 1 1 205.92 137.09 28.14 o 0.9539E-03 -3 1 1 3669.27 3165.45 95.54 o 0.8316E-05 -2 1 1 2161.85 1565.24 114.81 o 0.2257E-04 -1 1 1 1692.49 953.14 48.72 o 0.5965E-04 0 1 1 748.95 715.32 36.92 o 0.1506E-03 1 1 1 17.79 6.59 19.82 o 0.2538E-02 2 1 1 1334.01 1056.97 88.96 o 0.4735E-04 3 1 1 71.36 1.67 44.37 o 0.5064E-03 4 1 1 323.61 301.62 61.40 o 0.2117E-03 5 1 1 87.84 130.57 41.06 o 0.5491E-03 6 1 1 751.45 800.79 87.35 o 0.7253E-04 7 1 1 947.88 1083.85 97.27 o 0.4938E-04 8 1 1 57.19 63.49 10.32 o 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127.46 9.34 o 0.4301E-02 10 2 1 -10.81 1.42 7.57 o 0.1739E-01 11 2 1 -0.28 0.35 4.85 o 0.4253E-01 12 2 1 70.85 68.20 4.76 o 0.1420E-01 -11 3 1 0.67 7.37 2.61 o 0.1413E+00 -10 3 1 186.20 173.66 9.62 o 0.2446E-02 -9 3 1 46.82 49.92 7.65 o 0.1213E-01 -8 3 1 87.83 88.33 15.81 o 0.3051E-02 -7 3 1 -5.31 6.07 6.50 o 0.2345E-01 -6 3 1 96.10 98.87 11.91 o 0.4204E-02 -5 3 1 443.00 442.01 21.24 o 0.4154E-03 -4 3 1 232.66 262.01 38.33 o 0.4750E-03 -3 3 1 178.66 239.02 33.95 o 0.6127E-03 -2 3 1 402.56 540.27 44.78 o 0.2248E-03 -1 3 1 1694.04 2117.57 76.50 o 0.2226E-04 0 3 1 90.19 48.14 22.68 o 0.1808E-02 1 3 1 1257.04 1304.34 64.41 o 0.4819E-04 2 3 1 -18.08 6.20 24.00 o 0.1733E-02 3 3 1 144.38 126.82 31.57 o 0.8525E-03 4 3 1 25.40 6.97 22.34 o 0.1996E-02 5 3 1 752.11 842.15 27.90 o 0.1356E-03 6 3 1 185.87 261.97 14.40 o 0.1303E-02 7 3 1 -0.28 3.32 8.16 o 0.1501E-01 8 3 1 -0.74 0.94 7.62 o 0.1723E-01 9 3 1 45.79 50.07 11.96 o 0.5999E-02 10 3 1 76.19 86.53 6.94 o 0.8535E-02 11 3 1 0.38 2.84 2.35 o 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8.90 o 0.6477E-02 -1 5 1 282.13 238.99 14.58 o 0.1170E-02 0 5 1 13.62 11.68 6.43 o 0.2334E-01 1 5 1 194.26 166.85 12.67 o 0.2126E-02 2 5 1 6.04 8.94 5.31 o 0.3466E-01 3 5 1 201.16 187.41 10.13 o 0.2122E-02 4 5 1 21.73 20.71 4.86 o 0.3560E-01 5 5 1 174.73 139.80 6.51 o 0.3680E-02 6 5 1 5.82 2.64 3.58 o 0.7722E-01 7 5 1 10.51 9.40 2.80 o 0.1138E+00 -3 6 1 1.09 1.87 3.42 o 0.8547E-01 -2 6 1 -6.90 0.43 3.98 o 0.6283E-01 -1 6 1 13.35 10.54 2.82 o 0.1080E+00 0 6 1 22.74 27.86 3.30 o 0.5641E-01 1 6 1 16.16 11.07 4.60 o 0.4379E-01 2 6 1 4.32 4.93 3.88 o 0.6559E-01 3 6 1 45.81 37.83 4.92 o 0.2463E-01 -12 0 2 154.96 124.66 13.35 o 0.2778E-02 -10 0 2 183.25 186.21 21.93 o 0.1214E-02 -8 0 2 1603.60 1614.81 71.04 o 0.3226E-04 -6 0 2 1219.39 1254.72 109.44 o 0.3646E-04 -4 0 2 22025.37 20819.23 393.32 o 0.2147E-06 -2 0 2 3550.04 3019.45 80.63 o 0.9203E-05 2 0 2 77.46 23.23 33.41 o 0.8825E-03 4 0 2 37119.83 30624.74 482.84 o 0.9103E-07 6 0 2 9382.52 8967.87 277.95 o 0.1103E-05 8 0 2 1808.47 1576.68 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25.17 26.85 8.30 o 0.1320E-01 10 1 2 103.56 97.61 10.98 o 0.4550E-02 11 1 2 10.83 7.30 5.64 o 0.3078E-01 12 1 2 340.41 264.97 12.04 o 0.1014E-02 -12 2 2 15.31 8.23 3.16 o 0.8997E-01 -11 2 2 86.95 61.20 7.51 o 0.9508E-02 -10 2 2 315.91 301.17 12.21 o 0.9209E-03 -9 2 2 51.67 43.08 9.81 o 0.8521E-02 -8 2 2 380.13 427.42 22.63 o 0.4532E-03 -7 2 2 692.62 665.34 31.95 o 0.1796E-03 -6 2 2 977.94 1085.29 104.49 o 0.4560E-04 -5 2 2 1716.43 1686.09 131.13 o 0.2176E-04 -4 2 2 8128.25 7795.22 270.27 o 0.1432E-05 -3 2 2 2817.77 2425.29 156.47 o 0.1113E-04 -2 2 2 7.14 16.69 34.25 o 0.8514E-03 -1 2 2 8460.64 7297.75 109.98 o 0.1659E-05 0 2 2 11048.36 10151.55 130.13 o 0.9017E-06 1 2 2 272.81 226.22 33.25 o 0.5917E-03 2 2 2 914.67 964.49 61.93 o 0.7800E-04 3 2 2 7386.07 6958.18 166.16 o 0.1880E-05 4 2 2 3986.85 4214.69 128.47 o 0.5325E-05 5 2 2 -3.26 24.23 21.36 o 0.2179E-02 6 2 2 1504.35 1669.22 83.76 o 0.3024E-04 7 2 2 2262.12 2391.01 46.27 o 0.1746E-04 8 2 2 253.42 262.82 16.44 o 0.1059E-02 9 2 2 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