data_2019797 _audit_creation_date 14-09-03 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.4043(2) _cell_length_b 6.8578(2) _cell_length_c 16.5271(12) _[local]_cod_data_source_file ps50395sup6.hkl _[local]_cod_data_source_block 5 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y,z+1/2 x+1/2,-y,z -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 _refln_observed_status _refln_refinement_weight 8 0 -5 132.38 137.67 14.88 o 0.2908E-02 7 1 -5 68.56 76.16 4.21 o 0.1219E-01 6 2 -5 43.72 56.53 6.18 o 0.1162E-01 7 2 -5 113.01 124.03 5.43 o 0.7077E-02 8 2 -5 8.66 4.32 7.78 o 0.4542E-02 5 3 -5 318.89 346.58 11.85 o 0.2168E-02 6 3 -5 16.63 20.20 3.93 o 0.3121E-01 7 3 -5 62.28 77.37 6.58 o 0.9280E-02 4 4 -5 386.78 393.82 12.54 o 0.1871E-02 5 4 -5 255.23 282.05 8.14 o 0.3074E-02 6 4 -5 32.62 31.83 5.50 o 0.1702E-01 7 4 -5 12.94 2.80 6.23 o 0.2283E-01 2 5 -5 574.07 897.17 26.46 o 0.6766E-03 3 5 -5 474.18 531.55 15.69 o 0.1338E-02 4 5 -5 2.53 8.85 6.61 o 0.1419E-02 5 5 -5 19.84 26.78 5.30 o 0.2006E-01 6 5 -5 26.26 35.99 6.84 o 0.1304E-01 1 6 -5 180.14 204.72 13.13 o 0.2805E-02 2 6 -5 103.88 122.00 10.02 o 0.4859E-02 3 6 -5 343.45 412.28 19.65 o 0.1318E-02 4 6 -5 555.40 554.56 23.93 o 0.8935E-03 5 6 -5 17.12 14.13 7.68 o 0.1371E-01 4 0 -4 1478.27 1528.13 36.91 o 0.3204E-03 6 0 -4 677.12 678.20 10.55 o 0.1244E-02 8 0 -4 333.24 312.78 8.19 o 0.2689E-02 4 1 -4 580.87 595.72 9.08 o 0.1475E-02 5 1 -4 11.50 16.00 1.67 o 0.5645E-01 6 1 -4 38.39 34.91 2.14 o 0.2734E-01 7 1 -4 172.44 174.12 3.97 o 0.5639E-02 8 1 -4 5.36 9.80 2.83 o 0.3977E-01 9 1 -4 7.70 11.32 3.35 o 0.2244E-01 3 2 -4 315.44 291.99 9.29 o 0.2711E-02 4 2 -4 209.89 221.07 3.61 o 0.4639E-02 5 2 -4 1500.13 1536.82 15.40 o 0.4962E-03 6 2 -4 278.16 275.51 4.59 o 0.3551E-02 7 2 -4 254.73 231.05 5.06 o 0.4061E-02 8 2 -4 264.05 264.16 5.56 o 0.3587E-02 2 3 -4 944.20 939.93 17.77 o 0.7563E-03 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9.43 2.61 4.36 o 0.1286E-01 2 7 4 71.01 69.26 6.36 o 0.9519E-02 3 7 4 3.40 0.48 5.17 o 0.2581E-01 6 0 5 92.11 93.27 4.28 o 0.9976E-02 8 0 5 158.47 144.26 7.63 o 0.5184E-02 5 1 5 681.75 728.44 15.52 o 0.1029E-02 6 1 5 11.83 16.87 2.38 o 0.5285E-01 7 1 5 84.93 78.90 3.53 o 0.1199E-01 8 1 5 48.14 38.28 3.95 o 0.1878E-01 5 2 5 1416.67 1497.38 21.01 o 0.4645E-03 6 2 5 51.96 56.22 2.84 o 0.1718E-01 7 2 5 118.92 120.13 4.25 o 0.7735E-02 8 2 5 8.43 4.56 3.38 o 0.2255E-01 4 3 5 120.30 123.30 4.50 o 0.7689E-02 5 3 5 330.48 343.88 7.66 o 0.2620E-02 6 3 5 25.22 19.91 3.18 o 0.3434E-01 7 3 5 79.00 77.36 4.52 o 0.1111E-01 8 3 5 60.87 59.77 4.90 o 0.1275E-01 2 4 5 148.72 148.84 9.53 o 0.4451E-02 3 4 5 1150.90 1143.99 21.86 o 0.5772E-03 4 4 5 342.99 386.01 7.95 o 0.2379E-02 5 4 5 265.00 273.99 7.38 o 0.3207E-02 6 4 5 36.69 31.75 4.09 o 0.2156E-01 7 4 5 2.85 2.83 4.85 o 0.3386E-01 1 5 5 63.61 60.88 6.71 o 0.9843E-02 3 5 5 536.67 533.81 16.09 o 0.1275E-02 4 5 5 12.26 9.66 4.40 o 0.3563E-01 5 5 5 22.57 29.26 4.89 o 0.2090E-01 6 5 5 32.49 35.38 4.32 o 0.1996E-01 1 6 5 206.21 206.97 13.13 o 0.2729E-02 2 6 5 145.42 126.35 11.87 o 0.3817E-02 3 6 5 402.98 409.85 19.75 o 0.1279E-02 4 6 5 542.41 555.43 17.88 o 0.1160E-02 5 6 5 18.82 13.09 5.38 o 0.2342E-01 2 7 5 96.10 95.08 10.31 o 0.5142E-02