#------------------------------------------------------------------------------ #$Date: 2016-04-16 04:56:07 +0300 (Sat, 16 Apr 2016) $ #$Revision: 182159 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/31/1543126.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_1543126 _audit_creation_date 16-03-08 _audit_creation_method CRYSTALS _cell_angle_alpha 91.324(5) _cell_angle_beta 90.517(5) _cell_angle_gamma 103.216(5) _cell_length_a 8.755(5) _cell_length_b 9.533(5) _cell_length_c 10.897(5) _cod_data_source_file su4025Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 2031.06 1960.59 36.73 o 0.5832E-04 3 0 0 5473.70 5391.19 95.01 o 0.2308E-04 4 0 0 229.15 240.55 10.55 o 0.7083E-03 5 0 0 4736.65 4938.84 99.99 o 0.2400E-04 6 0 0 270.93 296.96 20.97 o 0.4023E-03 7 0 0 4933.49 5120.54 133.22 o 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870.13 40.51 o 0.1426E-03 4 5 2 19.17 8.75 18.04 < 0.0000E+00 5 5 2 1302.65 1291.39 58.49 o 0.9081E-04 6 5 2 395.02 443.29 38.40 o 0.2884E-03 7 5 2 881.68 950.32 58.66 o 0.1187E-03 8 5 2 258.15 248.10 40.96 o 0.5819E-03 -10 6 2 22.12 49.00 21.56 < 0.0000E+00 -9 6 2 272.58 254.49 27.03 o 0.5712E-03 -8 6 2 -4.22 1.25 18.86 < 0.0000E+00 -7 6 2 3061.89 2998.28 77.17 o 0.3969E-04 -6 6 2 1798.35 1799.59 43.22 o 0.6561E-04 -5 6 2 337.96 338.09 18.13 o 0.3801E-03 -4 6 2 3266.00 3326.84 66.05 o 0.3550E-04 -3 6 2 422.34 368.73 19.52 o 0.3361E-03 -2 6 2 8.05 7.45 9.17 < 0.0000E+00 -1 6 2 37.33 29.04 9.09 o 0.1073E-02 0 6 2 4624.50 4737.72 125.42 o 0.2750E-04 1 6 2 520.79 464.68 31.55 o 0.2564E-03 2 6 2 60.47 41.53 17.28 o 0.1254E-02 3 6 2 5474.06 5623.85 152.04 o 0.2414E-04 4 6 2 398.38 394.88 34.78 o 0.3342E-03 5 6 2 385.04 435.65 37.35 o 0.2835E-03 6 6 2 43.44 25.47 27.87 < 0.0000E+00 7 6 2 -0.78 17.98 8.13 < 0.0000E+00 8 6 2 1273.05 1318.49 76.88 o 0.8660E-04 -10 7 2 3.44 11.00 22.88 < 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1087.99 73.68 o 0.1046E-03 -6 -8 4 561.03 493.06 59.50 o 0.2423E-03 -5 -8 4 43.66 68.90 36.51 < 0.0000E+00 -4 -8 4 101.11 101.54 36.06 < 0.0000E+00 -3 -8 4 1937.44 2090.88 88.22 o 0.5066E-04 -2 -8 4 38.73 13.96 29.29 < 0.0000E+00 -1 -8 4 1714.82 1687.94 79.90 o 0.6875E-04 0 -8 4 6377.60 6811.28 187.81 o 0.1777E-04 1 -8 4 223.29 190.95 34.24 o 0.7086E-03 2 -8 4 57.39 50.18 25.37 < 0.0000E+00 3 -8 4 3481.20 3585.92 91.49 o 0.3360E-04 4 -8 4 750.02 692.84 39.35 o 0.1672E-03 5 -8 4 2673.84 2785.09 96.80 o 0.4089E-04 6 -8 4 498.93 505.97 71.07 o 0.2652E-03 7 -8 4 1503.52 1464.06 74.37 o 0.7833E-04 8 -8 4 13.68 19.36 31.40 < 0.0000E+00 9 -8 4 22.64 37.78 32.24 < 0.0000E+00 -7 -7 4 370.30 440.14 50.45 o 0.2678E-03 -6 -7 4 1425.39 1554.87 78.64 o 0.6945E-04 -5 -7 4 42.37 1.74 33.15 < 0.0000E+00 -4 -7 4 84.35 80.92 33.06 < 0.0000E+00 -3 -7 4 817.78 780.21 57.70 o 0.1508E-03 -2 -7 4 424.28 459.74 41.74 o 0.2607E-03 -1 -7 4 1401.79 1433.04 67.48 o 0.8414E-04 0 -7 4 1972.75 1981.05 79.88 o 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274.36 14.95 o 0.5047E-03 2 4 4 182.32 230.56 19.52 o 0.6596E-03 3 4 4 400.40 389.93 28.98 o 0.3606E-03 4 4 4 3729.15 3594.11 109.79 o 0.3271E-04 5 4 4 520.23 482.61 38.09 o 0.2565E-03 6 4 4 82.00 72.96 26.40 o 0.1484E-02 7 4 4 357.02 347.21 40.47 o 0.3959E-03 8 4 4 231.75 223.49 36.87 o 0.6631E-03 9 4 4 405.22 371.35 46.65 o 0.3544E-03 -10 5 4 2147.16 2192.94 98.64 o 0.5330E-04 -9 5 4 137.26 111.98 23.98 o 0.1192E-02 -8 5 4 952.07 1064.58 46.37 o 0.1003E-03 -7 5 4 51.90 25.41 11.87 o 0.8919E-03 -6 5 4 1542.12 1643.64 39.32 o 0.6588E-04 -5 5 4 11329.02 11324.68 195.21 o 0.1409E-04 -4 5 4 1462.72 1467.12 32.81 o 0.8052E-04 -3 5 4 5741.41 5781.38 103.28 o 0.2367E-04 -2 5 4 106.11 92.33 8.95 o 0.1377E-02 -1 5 4 3171.70 3303.97 54.18 o 0.3553E-04 0 5 4 253.31 207.01 12.32 o 0.7014E-03 1 5 4 155.70 161.00 14.09 o 0.1011E-02 2 5 4 9860.81 10394.64 248.33 o 0.1214E-04 3 5 4 843.17 829.89 42.05 o 0.1445E-03 4 5 4 198.46 225.67 26.71 o 0.6745E-03 5 5 4 911.21 885.44 53.28 o 0.1337E-03 6 5 4 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1150.03 1074.92 65.09 o 0.1035E-03 3 -4 9 1281.85 1115.81 67.16 o 0.9258E-04 4 -4 9 691.45 715.34 52.58 o 0.1704E-03 5 -4 9 244.25 257.20 39.32 o 0.5366E-03 6 -4 9 1406.17 1480.20 76.59 o 0.7558E-04 7 -4 9 120.11 101.68 36.51 o 0.1297E-02 8 -4 9 128.96 91.55 42.05 o 0.1274E-02 -7 -3 9 2731.96 2312.15 153.46 o 0.4028E-04 -6 -3 9 40.47 26.70 43.72 < 0.0000E+00 -5 -3 9 66.81 45.70 42.37 < 0.0000E+00 -4 -3 9 716.28 916.59 75.89 o 0.1030E-03 -3 -3 9 120.95 152.88 26.46 o 0.8816E-03 -2 -3 9 3736.66 3926.29 118.05 o 0.3053E-04 -1 -3 9 1070.28 1154.31 57.32 o 0.9609E-04 0 -3 9 1480.26 1555.67 65.59 o 0.7269E-04 1 -3 9 1336.76 1423.82 44.79 o 0.7546E-04 2 -3 9 47.75 20.52 17.85 < 0.0000E+00 3 -3 9 97.02 66.46 26.88 o 0.1352E-02 4 -3 9 23.20 43.78 25.13 < 0.0000E+00 5 -3 9 2037.93 2062.44 83.82 o 0.5701E-04 6 -3 9 29.26 35.76 31.51 < 0.0000E+00 7 -3 9 80.99 71.23 34.58 < 0.0000E+00 8 -3 9 973.09 1007.32 68.35 o 0.1147E-03 -8 -2 9 721.77 795.27 84.74 o 0.1401E-03 -7 -2 9 239.10 274.73 54.70 o 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711.33 40.47 o 0.1539E-03 2 -1 9 68.49 89.04 22.65 o 0.1389E-02 3 -1 9 1476.22 1602.77 62.59 o 0.6582E-04 4 -1 9 10.37 6.93 42.49 < 0.0000E+00 5 -1 9 367.67 377.88 39.51 o 0.3575E-03 6 -1 9 1932.17 1983.24 81.92 o 0.5838E-04 7 -1 9 27.01 36.02 31.62 < 0.0000E+00 8 -1 9 35.53 48.01 33.22 < 0.0000E+00 -8 0 9 524.15 527.61 63.67 o 0.2442E-03 -7 0 9 226.21 258.77 45.17 o 0.5398E-03 -6 0 9 1872.08 1877.53 105.82 o 0.6185E-04 -5 0 9 80.26 41.86 33.18 < 0.0000E+00 -4 0 9 163.66 106.21 38.34 o 0.1101E-02 -3 0 9 313.08 307.81 45.73 o 0.4653E-03 -2 0 9 316.78 346.03 26.32 o 0.3707E-03 -1 0 9 5323.73 5456.36 116.08 o 0.2360E-04 0 0 9 247.53 259.48 14.73 o 0.5646E-03 1 0 9 142.98 170.07 22.24 o 0.7692E-03 2 0 9 1365.59 1450.92 56.53 o 0.7062E-04 3 0 9 10.59 37.60 38.72 < 0.0000E+00 4 0 9 15.81 0.24 22.39 < 0.0000E+00 5 0 9 85.70 41.22 27.14 o 0.1161E-02 6 0 9 344.30 374.98 41.02 o 0.3624E-03 7 0 9 43.10 44.54 32.16 < 0.0000E+00 8 0 9 31.95 1.37 33.89 < 0.0000E+00 -8 1 9 2965.56 3076.80 142.81 o 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