#------------------------------------------------------------------------------ #$Date: 2016-12-06 01:40:23 +0200 (Tue, 06 Dec 2016) $ #$Revision: 188929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300628.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_2300628 _audit_creation_date 16-02-22 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 107.448(2) _cell_angle_gamma 90 _cell_length_a 13.2637(2) _cell_length_b 12.7583(2) _cell_length_c 17.5667(4) _cod_data_source_file kc5042TR_SAC2sup6.hkl _cod_data_source_block TR_SAC2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-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 0 307.33 166.68 11.00 o 0.5571E-03 3 0 0 731.13 896.85 20.54 o 0.1354E-03 4 0 0 39.83 5.76 5.97 o 0.9640E-02 5 0 0 816.70 1082.99 20.81 o 0.1062E-03 6 0 0 11705.12 9804.83 117.05 o 0.1596E-05 7 0 0 718.97 847.35 31.33 o 0.1329E-03 8 0 0 33.97 49.26 7.95 o 0.4118E-02 9 0 0 23.33 19.47 5.43 o 0.8943E-02 10 0 0 2.22 1.25 3.15 o 0.5948E-01 11 0 0 143.06 133.97 7.58 o 0.1445E-02 12 0 0 0.82 0.53 0.65 o 0.2361E+00 13 0 0 1018.78 968.20 19.91 o 0.1089E-03 14 0 0 65.03 66.84 4.60 o 0.3307E-02 15 0 0 115.24 141.13 7.07 o 0.1549E-02 1 1 0 193.60 72.01 3.88 o 0.1047E-02 2 1 0 484.65 0.00 8.41 x 0.0000E+00 3 1 0 11244.10 10975.88 50.51 o 0.1450E-05 4 1 0 3754.19 4077.43 34.04 o 0.1005E-04 5 1 0 388.16 412.55 13.66 o 0.3802E-03 6 1 0 1124.78 1332.66 22.24 o 0.7248E-04 7 1 0 21.38 36.02 4.04 o 0.7061E-02 8 1 0 176.93 219.95 11.85 o 0.8590E-03 9 1 0 226.67 212.05 8.50 o 0.8642E-03 10 1 0 2482.66 2580.91 24.52 o 0.2256E-04 11 1 0 333.89 359.74 8.97 o 0.4784E-03 12 1 0 310.27 268.34 6.22 o 0.6444E-03 13 1 0 84.79 81.87 3.19 o 0.2745E-02 14 1 0 21.28 21.54 2.19 o 0.1110E-01 15 1 0 108.65 133.92 4.98 o 0.1700E-02 0 2 0 157.58 310.01 5.03 o 0.1315E-02 1 2 0 9633.52 10405.63 32.93 o 0.1917E-05 2 2 0 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1237.51 1507.75 18.89 o 0.6107E-04 -3 1 3 2579.38 2798.19 23.47 o 0.1997E-04 -2 1 3 2717.03 2894.64 20.49 o 0.1867E-04 -1 1 3 2252.61 2278.33 13.59 o 0.2834E-04 0 1 3 2883.27 2919.06 15.78 o 0.1830E-04 1 1 3 2396.48 2673.92 18.82 o 0.2215E-04 2 1 3 86.41 75.18 4.24 o 0.2788E-02 3 1 3 912.37 969.26 13.95 o 0.1162E-03 4 1 3 16641.60 15925.31 68.73 o 0.6958E-06 5 1 3 2918.45 2502.82 32.62 o 0.2094E-04 6 1 3 2829.11 2621.16 40.64 o 0.2015E-04 7 1 3 331.12 273.12 17.64 o 0.5311E-03 8 1 3 1679.97 1743.23 26.88 o 0.4391E-04 9 1 3 405.12 428.23 10.33 o 0.3785E-03 10 1 3 16.48 21.64 2.49 o 0.1230E-01 11 1 3 6.21 3.23 1.15 o 0.5517E-01 12 1 3 276.86 298.29 7.89 o 0.6146E-03 13 1 3 1.83 2.94 0.72 o 0.9399E-01 14 1 3 213.38 213.10 7.51 o 0.8975E-03 15 1 3 42.97 55.97 2.52 o 0.4534E-02 -16 2 3 22.83 14.91 2.91 o 0.1291E-01 -15 2 3 211.80 180.41 7.09 o 0.1035E-02 -14 2 3 516.72 497.42 7.65 o 0.2995E-03 -13 2 3 458.66 392.51 9.69 o 0.3828E-03 -12 2 3 2.01 2.94 0.78 o 0.8980E-01 -11 2 3 328.69 359.75 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311.90 14.46 o 0.5236E-03 3 8 4 39.85 46.11 3.00 o 0.5262E-02 4 8 4 428.90 410.28 11.42 o 0.3763E-03 5 8 4 104.91 111.22 5.76 o 0.1928E-02 6 8 4 1253.46 1146.85 21.22 o 0.8150E-04 7 8 4 1007.79 909.52 18.25 o 0.1154E-03 8 8 4 19.73 30.95 2.38 o 0.9014E-02 9 8 4 44.23 39.79 3.02 o 0.5555E-02 10 8 4 9.26 5.48 1.21 o 0.3751E-01 11 8 4 90.44 97.45 4.08 o 0.2358E-02 12 8 4 141.39 165.24 5.30 o 0.1330E-02 -13 9 4 23.82 26.61 1.90 o 0.9364E-02 -12 9 4 90.88 89.71 3.77 o 0.2449E-02 -11 9 4 60.65 58.27 3.13 o 0.3973E-02 -10 9 4 231.93 219.38 6.76 o 0.8521E-03 -9 9 4 31.51 21.77 2.99 o 0.9527E-02 -8 9 4 3239.28 2975.86 31.01 o 0.1629E-04 -7 9 4 146.23 165.32 6.03 o 0.1294E-02 -6 9 4 404.86 428.86 10.82 o 0.3738E-03 -5 9 4 682.53 702.56 14.08 o 0.1841E-03 -4 9 4 500.05 559.35 12.53 o 0.2635E-03 -3 9 4 1272.14 1282.03 19.99 o 0.7175E-04 -2 9 4 154.77 143.08 6.68 o 0.1362E-02 -1 9 4 60.77 68.56 4.17 o 0.3383E-02 0 9 4 223.89 197.61 7.41 o 0.9403E-03 1 9 4 289.48 277.56 8.66 o 0.6421E-03 2 9 4 8.83 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3278.61 3152.44 48.07 o 0.1496E-04 3 1 9 483.47 399.33 19.98 o 0.3393E-03 4 1 9 437.14 494.69 20.38 o 0.2988E-03 5 1 9 911.55 989.54 24.83 o 0.1078E-03 6 1 9 587.20 632.76 17.55 o 0.2136E-03 7 1 9 824.36 785.92 21.42 o 0.1466E-03 8 1 9 8.30 9.00 2.05 o 0.2630E-01 9 1 9 67.91 67.11 6.01 o 0.3232E-02 10 1 9 59.27 68.38 5.04 o 0.3309E-02 11 1 9 5.58 8.70 1.37 o 0.3518E-01 12 1 9 13.56 15.89 1.76 o 0.1531E-01 -16 2 9 125.80 117.50 4.03 o 0.1783E-02 -15 2 9 459.28 391.40 8.46 o 0.3838E-03 -14 2 9 100.11 81.73 4.65 o 0.2528E-02 -13 2 9 10.57 13.96 2.18 o 0.1775E-01 -12 2 9 163.88 155.48 7.62 o 0.1276E-02 -11 2 9 25.63 19.69 3.29 o 0.1029E-01 -10 2 9 792.33 869.26 16.62 o 0.1383E-03 -9 2 9 255.18 302.54 10.10 o 0.6037E-03 -8 2 9 207.65 209.30 15.37 o 0.7860E-03 -7 2 9 9.69 8.97 2.83 o 0.2316E-01 -6 2 9 87.25 90.93 8.00 o 0.2229E-02 -5 2 9 2409.46 2056.68 40.79 o 0.2878E-04 -4 2 9 585.36 545.43 18.60 o 0.2425E-03 -3 2 9 312.17 282.59 10.51 o 0.6090E-03 -2 2 9 803.27 821.64 16.03 o 0.1505E-03 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0.8755E-04 -4 3 9 558.76 512.04 18.51 o 0.2561E-03 -3 3 9 69.93 74.32 5.07 o 0.3174E-02 -2 3 9 1568.38 1708.50 26.40 o 0.4642E-04 -1 3 9 14.23 14.61 2.16 o 0.1508E-01 0 3 9 52.54 33.83 5.57 o 0.5251E-02 1 3 9 82.02 72.42 10.89 o 0.2285E-02 2 3 9 651.08 532.35 47.20 o 0.1629E-03 3 3 9 1.23 0.44 2.06 o 0.1494E+00 4 3 9 607.42 693.66 23.41 o 0.1824E-03 5 3 9 88.52 88.23 7.70 o 0.2229E-02 6 3 9 254.32 228.69 13.90 o 0.7069E-03 7 3 9 220.64 235.34 9.07 o 0.8141E-03 8 3 9 779.98 768.22 16.76 o 0.1586E-03 9 3 9 204.87 205.21 9.60 o 0.9238E-03 10 3 9 20.13 18.31 2.24 o 0.1280E-01 11 3 9 404.52 399.32 8.35 o 0.4033E-03 12 3 9 3.05 2.16 0.66 o 0.9935E-01 -16 4 9 12.38 14.83 1.33 o 0.1676E-01 -15 4 9 372.02 384.22 6.85 o 0.4380E-03 -14 4 9 94.43 139.76 5.13 o 0.1702E-02 -13 4 9 36.26 50.82 3.19 o 0.5189E-02 -12 4 9 11.99 6.12 1.79 o 0.2904E-01 -11 4 9 430.84 444.41 10.83 o 0.3499E-03 -10 4 9 408.55 366.97 16.10 o 0.4050E-03 -9 4 9 352.39 333.23 14.05 o 0.4698E-03 -8 4 9 1855.05 1770.16 31.23 o 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46.86 o 0.2918E-04 -8 5 9 195.28 208.12 14.42 o 0.8266E-03 -7 5 9 843.35 845.06 23.63 o 0.1313E-03 -6 5 9 329.61 355.84 12.32 o 0.4719E-03 -5 5 9 653.27 709.27 23.62 o 0.1777E-03 -4 5 9 2044.89 2054.04 39.73 o 0.3203E-04 -3 5 9 623.53 568.58 25.08 o 0.2165E-03 -2 5 9 411.36 335.89 15.07 o 0.4279E-03 -1 5 9 33.83 27.54 4.55 o 0.7057E-02 0 5 9 365.62 419.56 14.78 o 0.3714E-03 1 5 9 31.07 33.87 5.76 o 0.5877E-02 2 5 9 535.96 579.61 25.95 o 0.2217E-03 3 5 9 207.69 189.30 10.14 o 0.8967E-03 4 5 9 903.67 941.54 21.41 o 0.1194E-03 5 5 9 999.00 1147.27 16.04 o 0.9073E-04 6 5 9 10.96 2.66 2.66 o 0.3241E-01 7 5 9 474.07 466.93 16.36 o 0.3129E-03 8 5 9 11.71 7.33 1.95 o 0.2621E-01 9 5 9 285.18 293.39 8.91 o 0.6156E-03 10 5 9 157.24 183.67 5.42 o 0.1195E-02 11 5 9 322.59 363.06 7.68 o 0.5140E-03 -15 6 9 318.60 326.21 7.62 o 0.5371E-03 -14 6 9 116.17 135.58 5.25 o 0.1632E-02 -13 6 9 27.09 25.41 2.02 o 0.9480E-02 -12 6 9 6.57 4.89 1.08 o 0.4410E-01 -11 6 9 9.85 13.99 1.63 o 0.1821E-01 -10 6 9 168.13 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