#------------------------------------------------------------------------------ #$Date: 2016-12-02 04:09:34 +0200 (Fri, 02 Dec 2016) $ #$Revision: 188820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108021.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_2108021 _audit_creation_date 15-04-24 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 118.94(3) _cell_angle_gamma 90 _cell_length_a 14.334(5) _cell_length_b 4.6197(17) _cell_length_c 14.361(9) _cod_data_source_file fx5004JB0009sup9.hkl _cod_data_source_block jb0009 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 -3.89 0.00 2.20 < 0.0000E+00 4 0 0 42944.00 39583.48 993.33 o 0.2095E-06 6 0 0 -2.22 4.03 1.96 < 0.0000E+00 8 0 0 9991.97 9676.13 346.28 o 0.1260E-05 10 0 0 3.89 0.03 9.35 < 0.0000E+00 12 0 0 19436.08 17089.40 674.48 o 0.5364E-06 14 0 0 -24.32 0.20 35.58 < 0.0000E+00 1 1 0 703.26 932.30 22.05 o 0.4366E-04 2 1 0 72.95 68.41 7.46 o 0.5319E-04 3 1 0 1494.91 1617.70 34.67 o 0.2013E-04 4 1 0 52343.26 53397.14 1003.59 o 0.1737E-06 5 1 0 14249.93 14029.76 274.85 o 0.7851E-06 6 1 0 545.36 547.09 14.78 o 0.8202E-04 7 1 0 3633.33 3651.03 79.16 o 0.5516E-05 8 1 0 26820.38 27862.79 584.34 o 0.3403E-06 9 1 0 1663.16 1867.36 51.03 o 0.1571E-04 10 1 0 121.59 72.79 49.61 o 0.5188E-04 11 1 0 23.51 11.30 18.52 < 0.0000E+00 12 1 0 164.14 146.91 31.97 o 0.6451E-04 13 1 0 269.92 276.43 38.81 o 0.8879E-04 14 1 0 -5.35 8.18 15.69 < 0.0000E+00 0 2 0 4320.70 12053.70 268.46 x 0.0000E+00 1 2 0 7410.29 12050.93 247.73 o 0.6569E-06 2 2 0 4015.08 5297.10 105.91 o 0.2628E-05 3 2 0 7771.67 8061.64 169.91 o 0.1614E-05 4 2 0 445.61 472.90 15.27 o 0.8817E-04 5 2 0 361.48 308.79 14.48 o 0.8736E-04 6 2 0 116.94 3.81 9.86 o 0.4998E-04 7 2 0 78.18 90.38 19.52 o 0.5303E-04 8 2 0 3136.77 3370.60 80.67 o 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11624.96 12684.71 446.42 o 0.8372E-06 1 1 5 9148.65 9330.69 450.40 o 0.1359E-05 2 1 5 172.65 511.36 15.78 o 0.6533E-04 3 1 5 269.44 244.81 22.74 o 0.8372E-04 4 1 5 626.41 575.18 46.69 o 0.7655E-04 -15 2 5 61.04 31.82 64.65 < 0.0000E+00 -14 2 5 175.08 150.22 29.85 o 0.6543E-04 -13 2 5 166.09 119.89 24.39 o 0.5662E-04 -12 2 5 242.44 242.06 23.43 o 0.8424E-04 -11 2 5 179.83 141.74 19.67 o 0.6574E-04 -10 2 5 5013.86 4369.00 117.56 o 0.3714E-05 -9 2 5 3178.06 3122.21 78.43 o 0.6934E-05 -8 2 5 6691.53 5908.76 133.20 o 0.2356E-05 -7 2 5 920.26 908.33 23.84 o 0.5093E-04 -6 2 5 1490.55 1387.92 33.53 o 0.2559E-04 -5 2 5 2319.09 2101.26 48.68 o 0.1262E-04 -4 2 5 7763.48 7330.93 158.12 o 0.1814E-05 -3 2 5 1502.57 1536.12 35.74 o 0.2180E-04 -2 2 5 2250.81 2040.62 51.20 o 0.1326E-04 -1 2 5 230.81 83.39 11.36 o 0.4867E-04 0 2 5 162.16 100.57 10.14 o 0.5325E-04 1 2 5 1705.68 1704.97 43.01 o 0.1895E-04 2 2 5 6875.96 6648.03 268.62 o 0.2126E-05 3 2 5 3153.79 2924.02 129.13 o 0.7431E-05 4 2 5 3681.88 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315.31 32.71 o 0.8665E-04 -10 4 6 55.20 0.79 34.65 < 0.0000E+00 -9 4 6 135.93 62.75 23.23 o 0.5127E-04 -8 4 6 806.92 598.24 33.14 o 0.6709E-04 -7 4 6 941.84 808.56 35.12 o 0.5343E-04 -6 4 6 168.52 3.39 20.97 o 0.4853E-04 -5 4 6 1037.86 990.75 36.63 o 0.4361E-04 -4 4 6 534.15 398.33 26.11 o 0.8287E-04 -3 4 6 291.81 1.80 18.27 o 0.4488E-04 -2 4 6 35.02 0.12 19.83 < 0.0000E+00 -1 4 6 562.95 755.05 44.82 o 0.5301E-04 0 4 6 1395.81 1544.52 73.07 o 0.2140E-04 1 4 6 249.01 284.11 37.30 o 0.8744E-04 2 4 6 68.09 93.82 53.02 < 0.0000E+00 3 4 6 103.11 31.61 33.65 o 0.5125E-04 4 4 6 778.15 877.32 54.02 o 0.4901E-04 5 4 6 38.91 251.21 83.43 < 0.0000E+00 -5 5 6 12.04 0.22 16.12 < 0.0000E+00 -4 5 6 303.48 332.42 28.15 o 0.9066E-04 -3 5 6 77.17 4.54 51.54 < 0.0000E+00 -2 5 6 158.55 28.47 43.46 o 0.4953E-04 -1 5 6 274.79 469.36 77.13 o 0.7445E-04 -14 1 7 -172.17 17.42 83.65 < 0.0000E+00 -13 1 7 -86.89 2196.68 62.47 < 0.0000E+00 -12 1 7 -23.83 1064.83 42.94 < 0.0000E+00 -11 1 7 -23.34 193.74 54.32 < 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1645.06 1495.99 49.79 o 0.2263E-04 -9 3 7 1340.85 1122.83 35.76 o 0.3316E-04 -8 3 7 445.59 382.18 21.73 o 0.8843E-04 -7 3 7 1781.85 1385.40 49.84 o 0.2224E-04 -6 3 7 4367.25 3613.47 114.98 o 0.4780E-05 -5 3 7 22.74 2.88 12.07 < 0.0000E+00 -4 3 7 1552.42 1268.77 43.90 o 0.2691E-04 -3 3 7 656.20 204.28 25.48 o 0.5335E-04 -2 3 7 1577.84 1418.28 48.39 o 0.2397E-04 -1 3 7 1639.15 1580.58 55.97 o 0.2125E-04 0 3 7 5513.95 5096.91 212.00 o 0.3056E-05 1 3 7 4403.37 4530.62 173.19 o 0.3816E-05 2 3 7 1053.67 840.81 57.28 o 0.4799E-04 3 3 7 897.31 973.12 53.51 o 0.4353E-04 4 3 7 372.05 240.38 40.20 o 0.7756E-04 -11 4 7 260.68 187.67 31.63 o 0.7441E-04 -10 4 7 1350.10 1218.23 57.48 o 0.3091E-04 -9 4 7 176.06 81.55 20.70 o 0.5058E-04 -8 4 7 1692.07 1536.40 51.10 o 0.2153E-04 -7 4 7 1500.01 1523.35 47.57 o 0.2351E-04 -6 4 7 841.38 777.29 34.13 o 0.5770E-04 -5 4 7 3717.35 3492.32 93.79 o 0.5581E-05 -4 4 7 59.09 11.39 31.48 < 0.0000E+00 -3 4 7 2716.97 3078.38 73.74 o 0.6715E-05 -2 4 7 621.55 671.67 42.13 o 0.6790E-04 -1 4 7 743.87 828.19 53.64 o 0.5353E-04 0 4 7 895.12 1108.91 60.14 o 0.3433E-04 1 4 7 170.22 49.14 34.71 o 0.5005E-04 2 4 7 1077.26 1390.34 67.05 o 0.2316E-04 3 4 7 483.75 499.01 52.16 o 0.8261E-04 4 4 7 269.92 698.28 78.16 o 0.4902E-04 -15 2 8 46.30 14.21 47.75 < 0.0000E+00 -14 2 8 35.02 4.01 39.18 < 0.0000E+00 -13 2 8 29.04 27.63 23.64 < 0.0000E+00 -12 2 8 910.44 1277.35 46.30 o 0.2597E-04 -11 2 8 712.20 804.01 39.05 o 0.5677E-04 -10 2 8 124.18 77.39 19.62 o 0.5202E-04 -9 2 8 1424.99 1654.87 45.05 o 0.1884E-04 -8 2 8 7440.44 8586.45 176.70 o 0.1347E-05 -7 2 8 3709.85 4387.83 92.88 o 0.3667E-05 -6 2 8 859.30 1089.24 28.69 o 0.3421E-04 -5 2 8 5472.52 6537.54 144.81 o 0.1949E-05 -4 2 8 2004.13 2148.42 63.38 o 0.1309E-04 -3 2 8 48.63 13.07 16.55 o 0.5233E-04 -2 2 8 150.52 0.89 16.41 o 0.4893E-04 -1 2 8 65.17 14.11 19.84 o 0.5189E-04 0 2 8 3051.33 3645.96 126.46 o 0.5022E-05 1 2 8 2987.14 3106.61 159.57 o 0.6871E-05 2 2 8 463.97 511.88 51.55 o 0.8378E-04 3 2 8 1501.84 1457.14 102.13 o 0.2466E-04 -13 3 8 1112.52 1099.04 45.85 o 0.3799E-04 -12 3 8 443.55 402.87 30.02 o 0.8854E-04 -11 3 8 113.93 28.35 21.85 o 0.5075E-04 -10 3 8 919.52 645.10 40.43 o 0.6032E-04 -9 3 8 805.63 770.61 31.82 o 0.5929E-04 -8 3 8 7.05 5.62 7.44 < 0.0000E+00 -7 3 8 1375.25 1229.78 42.44 o 0.3017E-04 -6 3 8 561.10 412.88 24.86 o 0.8134E-04 -5 3 8 957.82 694.60 32.30 o 0.5686E-04 -4 3 8 1616.61 1414.60 45.94 o 0.2384E-04 -3 3 8 4473.41 4330.40 108.15 o 0.4064E-05 -2 3 8 2856.21 2698.51 89.86 o 0.8642E-05 -1 3 8 2857.77 2580.42 123.21 o 0.9018E-05 0 3 8 757.08 677.42 47.59 o 0.6735E-04 1 3 8 1322.86 1184.44 65.69 o 0.3232E-04 2 3 8 1686.65 1470.74 79.02 o 0.2241E-04 3 3 8 1544.63 1499.45 75.63 o 0.2316E-04 4 3 8 0.97 12.39 4.76 < 0.0000E+00 -11 4 8 162.93 122.84 31.14 o 0.6060E-04 -10 4 8 723.93 614.09 44.54 o 0.6950E-04 -9 4 8 138.12 75.19 22.19 o 0.5156E-04 -8 4 8 10.33 1.60 12.24 < 0.0000E+00 -7 4 8 182.14 154.11 21.49 o 0.6422E-04 -6 4 8 2496.66 2669.93 69.23 o 0.8806E-05 -5 4 8 550.79 517.00 28.54 o 0.8288E-04 -4 4 8 138.37 14.38 19.91 o 0.4981E-04 -3 4 8 385.02 160.28 30.92 o 0.6094E-04 -2 4 8 266.03 195.72 36.38 o 0.7185E-04 -1 4 8 441.36 334.59 43.33 o 0.8517E-04 0 4 8 26.51 0.02 32.19 < 0.0000E+00 1 4 8 480.51 454.30 47.94 o 0.8787E-04 2 4 8 581.43 659.02 51.69 o 0.6659E-04 3 4 8 22.13 16.27 31.53 < 0.0000E+00 -12 2 9 9.73 1093.18 38.14 < 0.0000E+00 -11 2 9 -47.66 0.97 51.07 < 0.0000E+00 -10 2 9 -44.74 219.52 45.27 < 0.0000E+00 -9 2 9 -66.14 383.16 62.56 < 0.0000E+00 -8 2 9 -47.66 2800.40 49.02 < 0.0000E+00 -2 2 9 -28.21 4861.43 25.14 < 0.0000E+00 -1 2 9 -15.56 688.80 18.68 < 0.0000E+00 1 2 9 -68.09 1.39 43.95 < 0.0000E+00 2 2 9 -41.83 103.29 35.72 < 0.0000E+00 3 2 9 105.05 450.80 33.07 o 0.6571E-04 -13 3 9 148.34 25.48 24.14 o 0.4978E-04 -12 3 9 1562.73 1697.82 62.65 o 0.1825E-04 -11 3 9 57.19 66.19 36.25 < 0.0000E+00 -10 3 9 2388.54 2630.68 74.22 o 0.8843E-05 -9 3 9 1739.17 1800.90 51.97 o 0.1727E-04 -8 3 9 82.40 7.70 29.84 o 0.5118E-04 -7 3 9 1098.86 1028.23 37.72 o 0.4029E-04 -6 3 9 370.60 344.04 21.60 o 0.9089E-04 -5 3 9 1586.74 1483.33 46.95 o 0.2261E-04 -4 3 9 1440.14 1432.99 43.89 o 0.2500E-04 -3 3 9 135.69 126.98 16.49 o 0.5663E-04 -2 3 9 1039.48 911.25 56.71 o 0.4602E-04 -1 3 9 305.10 65.92 32.11 o 0.4682E-04 0 3 9 1279.09 1246.08 66.77 o 0.3069E-04 1 3 9 333.63 365.72 36.44 o 0.9069E-04 2 3 9 2708.46 2485.56 115.09 o 0.9575E-05 3 3 9 841.62 601.62 53.07 o 0.6475E-04 -10 4 9 60.79 30.34 45.63 < 0.0000E+00 -9 4 9 665.44 548.99 34.19 o 0.7460E-04 -8 4 9 1313.38 1204.64 46.74 o 0.3183E-04 -7 4 9 142.50 119.76 21.88 o 0.5719E-04 -6 4 9 1463.41 1256.66 48.29 o 0.2838E-04 -5 4 9 491.82 338.47 28.25 o 0.8189E-04 -4 4 9 1638.82 1635.06 62.81 o 0.2055E-04 -3 4 9 1138.29 1064.68 65.76 o 0.3873E-04 -2 4 9 546.41 498.57 47.63 o 0.8343E-04 -1 4 9 2256.64 2533.40 105.68 o 0.9273E-05 0 4 9 90.22 37.60 63.89 < 0.0000E+00 1 4 9 843.32 914.83 61.70 o 0.4723E-04 -13 3 10 -7.98 381.14 15.30 < 0.0000E+00 -12 3 10 323.18 589.74 37.31 o 0.6211E-04 -11 3 10 730.01 855.67 46.93 o 0.5071E-04 -10 3 10 485.37 531.97 33.36 o 0.8218E-04 -9 3 10 1074.44 1045.04 45.39 o 0.4059E-04 -8 3 10 1605.91 2215.78 63.69 o 0.1052E-04 -7 3 10 1853.56 2402.61 64.40 o 0.9387E-05 -6 3 10 57.55 67.35 24.89 o 0.5329E-04 -5 3 10 77.23 4.08 31.98 o 0.5117E-04 -4 3 10 142.79 24.03 19.00 o 0.4976E-04 -3 3 10 223.96 170.87 23.75 o 0.7058E-04 -2 3 10 312.56 349.30 32.18 o 0.9068E-04 -1 3 10 1011.27 927.55 58.95 o 0.4629E-04 0 3 10 687.04 681.63 47.88 o 0.6846E-04 1 3 10 112.83 82.38 25.01 o 0.5240E-04 2 3 10 498.02 471.40 64.20 o 0.8672E-04 3 3 10 1225.59 1039.67 158.55 o 0.3765E-04 -9 4 10 275.51 199.45 26.05 o 0.7598E-04 -8 4 10 183.96 72.87 23.21 o 0.5004E-04 -7 4 10 135.08 2.18 21.33 o 0.4941E-04 -6 4 10 40.73 3.06 24.79 < 0.0000E+00 -5 4 10 849.48 783.91 44.58 o 0.5771E-04 -4 4 10 1511.32 1402.94 78.47 o 0.2514E-04 -3 4 10 64.20 63.00 48.11 < 0.0000E+00 -2 4 10 107.24 101.45 32.25 o 0.5689E-04 -1 4 10 177.03 16.37 35.42 o 0.4851E-04 0 4 10 417.53 421.56 45.78 o 0.9154E-04 -9 3 11 -101.16 9.12 44.74 < 0.0000E+00 -8 3 11 -34.04 858.94 49.49 < 0.0000E+00 -7 3 11 60.31 54.94 71.99 < 0.0000E+00 -6 3 11 -57.39 419.40 62.76 < 0.0000E+00 -5 3 11 -17.51 687.11 32.19 < 0.0000E+00 -4 3 11 -56.42 1210.03 57.78 < 0.0000E+00 -8 4 11 42.92 1.99 28.69 < 0.0000E+00 -7 4 11 879.87 846.91 42.08 o 0.5238E-04 -6 4 11 434.31 372.99 33.91 o 0.8868E-04 -5 4 11 595.29 576.75 50.49 o 0.7846E-04 -4 4 11 704.72 645.76 53.06 o 0.6932E-04 -3 4 11 332.66 217.46 40.68 o 0.7807E-04