data_2019796 _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 8.4895(2) _cell_length_b 6.8759(2) _cell_length_c 16.6225(14) _cod_data_source_file ps50394sup5.hkl _cod_data_source_block 4 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 6 0 -5 29.55 37.67 8.60 o 0.8186E-02 8 0 -5 136.89 171.63 8.55 o 0.3321E-02 6 1 -5 20.09 14.57 7.96 o 0.1162E-01 7 1 -5 110.53 109.76 4.62 o 0.5633E-02 8 1 -5 61.44 41.71 5.57 o 0.1013E-01 6 2 -5 90.81 88.17 5.18 o 0.6513E-02 7 2 -5 157.15 151.06 6.06 o 0.3916E-02 8 2 -5 22.26 11.60 4.03 o 0.2684E-01 4 3 -5 0.34 82.64 3.00 o 0.1159E-02 5 3 -5 248.84 309.97 8.02 o 0.2048E-02 6 3 -5 5.90 2.31 4.64 o 0.3779E-01 7 3 -5 88.58 85.78 7.06 o 0.5772E-02 8 3 -5 68.64 93.71 7.29 o 0.5770E-02 4 4 -5 305.53 380.81 7.78 o 0.1707E-02 5 4 -5 225.28 226.89 7.04 o 0.2651E-02 6 4 -5 27.06 15.83 4.69 o 0.2025E-01 7 4 -5 26.34 17.09 6.28 o 0.1481E-01 1 5 -5 31.05 41.61 2.70 o 0.1646E-01 2 5 -5 813.71 870.83 19.77 o 0.5739E-03 3 5 -5 558.30 574.91 12.65 o 0.9747E-03 4 5 -5 10.17 12.84 3.78 o 0.3235E-01 5 5 -5 45.44 42.69 4.94 o 0.1170E-01 6 5 -5 59.68 63.18 6.67 o 0.7590E-02 1 6 -5 166.68 171.24 5.76 o 0.3622E-02 2 6 -5 148.73 120.20 5.50 o 0.4675E-02 3 6 -5 355.15 371.75 10.72 o 0.1525E-02 4 6 -5 516.27 551.41 19.23 o 0.8421E-03 1 7 -5 62.78 91.80 5.92 o 0.6614E-02 2 7 -5 104.02 106.65 10.81 o 0.3753E-02 4 0 -4 1692.42 1767.16 34.81 o 0.2314E-03 6 0 -4 706.70 729.67 12.88 o 0.7754E-03 8 0 -4 211.06 209.76 9.70 o 0.2520E-02 4 1 -4 668.21 695.19 11.92 o 0.8290E-03 5 1 -4 3.71 0.53 1.65 o 0.1976E+00 6 1 -4 46.26 40.71 2.61 o 0.1505E-01 7 1 -4 139.23 129.09 4.30 o 0.4803E-02 8 1 -4 10.59 17.21 3.55 o 0.3008E-01 9 1 -4 29.52 30.21 4.35 o 0.1633E-01 3 2 -4 246.36 239.37 8.30 o 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3003.98 2984.63 47.07 o 0.1189E-03 1 2 2 3426.93 3286.50 41.49 o 0.1126E-03 2 2 2 836.57 907.97 8.80 o 0.6723E-03 3 2 2 51.27 49.61 1.24 o 0.1382E-01 4 2 2 65.24 82.34 1.57 o 0.9012E-02 5 2 2 408.12 424.80 5.38 o 0.1528E-02 6 2 2 368.02 369.91 5.69 o 0.1730E-02 7 2 2 381.81 399.81 5.61 o 0.1623E-02 8 2 2 74.65 74.82 3.10 o 0.8667E-02 9 2 2 42.31 45.76 3.70 o 0.1306E-01 0 3 2 3169.07 3223.76 41.16 o 0.1180E-03 1 3 2 95.44 82.32 1.72 o 0.7964E-02 2 3 2 54.65 48.42 1.19 o 0.1381E-01 3 3 2 907.17 873.73 8.88 o 0.6704E-03 4 3 2 170.35 198.85 2.88 o 0.3562E-02 5 3 2 262.46 245.77 3.82 o 0.2633E-02 6 3 2 648.64 639.71 10.54 o 0.9078E-03 7 3 2 199.96 202.88 5.42 o 0.3120E-02 8 3 2 51.41 47.17 3.73 o 0.1221E-01 0 4 2 572.45 536.07 8.43 o 0.1106E-02 1 4 2 675.23 694.13 7.54 o 0.8894E-03 2 4 2 279.08 263.68 4.03 o 0.2453E-02 3 4 2 136.26 128.33 2.60 o 0.5164E-02 4 4 2 37.61 35.07 2.07 o 0.1833E-01 5 4 2 61.51 65.49 2.31 o 0.1045E-01 6 4 2 -0.48 3.82 2.59 o 0.9046E-02 7 4 2 161.31 147.74 5.09 o 0.4110E-02 0 5 2 1017.61 1018.90 15.64 o 0.5265E-03 1 5 2 307.17 314.81 4.85 o 0.2075E-02 2 5 2 381.09 372.00 5.70 o 0.1701E-02 3 5 2 32.30 33.39 2.18 o 0.1955E-01 4 5 2 235.61 202.90 5.17 o 0.2976E-02 5 5 2 189.00 198.96 5.00 o 0.3263E-02 6 5 2 240.09 238.67 8.73 o 0.2364E-02 7 5 2 89.68 89.38 6.33 o 0.5993E-02 0 6 2 625.78 655.33 13.48 o 0.8486E-03 1 6 2 203.52 209.50 3.96 o 0.3157E-02 2 6 2 254.18 252.17 4.40 o 0.2585E-02 3 6 2 52.41 50.75 2.48 o 0.1278E-01 4 6 2 283.91 261.22 6.43 o 0.2310E-02 5 6 2 11.42 11.26 3.03 o 0.4002E-01 0 7 2 34.92 36.70 4.31 o 0.1445E-01 1 7 2 456.48 429.86 8.08 o 0.1388E-02 2 7 2 -0.45 0.91 2.22 o 0.1253E-01 3 7 2 56.00 62.18 2.87 o 0.1071E-01 4 0 3 2378.77 2231.06 41.04 o 0.1656E-03 6 0 3 133.68 133.20 4.75 o 0.4693E-02 8 0 3 247.12 247.95 10.05 o 0.2171E-02 3 1 3 1512.33 1509.63 21.00 o 0.3265E-03 4 1 3 13.39 14.31 1.07 o 0.4819E-01 5 1 3 1542.93 1460.83 16.61 o 0.3509E-03 6 1 3 43.86 47.56 2.30 o 0.1421E-01 7 1 3 130.74 135.28 3.90 o 0.4849E-02 8 1 3 82.77 88.83 4.45 o 0.7010E-02 9 1 3 220.20 216.37 6.30 o 0.2825E-02 1 2 3 483.79 488.79 10.50 o 0.1186E-02 2 2 3 325.91 297.31 7.58 o 0.1972E-02 3 2 3 2042.63 1914.62 24.12 o 0.2389E-03 4 2 3 7.91 11.29 1.25 o 0.6375E-01 5 2 3 147.41 148.35 3.09 o 0.4525E-02 6 2 3 105.63 122.12 3.15 o 0.5689E-02 7 2 3 182.25 168.57 4.71 o 0.3698E-02 8 2 3 15.14 9.77 2.68 o 0.4280E-01 1 3 3 168.58 183.81 2.78 o 0.3763E-02 2 3 3 1959.89 1960.73 21.78 o 0.2459E-03 3 3 3 453.76 431.78 5.52 o 0.1453E-02 4 3 3 933.58 915.88 10.22 o 0.6317E-03 5 3 3 89.92 96.49 2.95 o 0.6996E-02 6 3 3 37.68 50.07 3.01 o 0.1352E-01 7 3 3 72.47 72.85 3.86 o 0.8505E-02 8 3 3 239.63 216.33 6.68 o 0.2712E-02 1 4 3 75.64 74.87 2.02 o 0.9098E-02 2 4 3 298.71 271.83 4.24 o 0.2329E-02 3 4 3 1203.45 1235.62 14.37 o 0.4436E-03 4 4 3 217.02 228.75 4.34 o 0.2902E-02 5 4 3 643.53 709.17 8.64 o 0.8767E-03 6 4 3 301.26 286.61 6.74 o 0.2116E-02 7 4 3 90.51 97.22 3.98 o 0.6638E-02 1 5 3 246.45 255.15 4.50 o 0.2583E-02 2 5 3 244.64 246.36 4.48 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209.07 6.34 o 0.2917E-02 0 3 4 2571.77 2535.06 93.93 o 0.7227E-04 1 3 4 998.31 996.78 21.20 o 0.4841E-03 2 3 4 792.87 836.06 15.33 o 0.6512E-03 3 3 4 66.61 67.60 2.62 o 0.9800E-02 4 3 4 479.90 429.99 7.66 o 0.1378E-02 5 3 4 406.65 391.17 6.80 o 0.1575E-02 6 3 4 330.70 292.90 7.35 o 0.1996E-02 7 3 4 72.23 74.60 4.15 o 0.8208E-02 8 3 4 8.52 5.91 4.23 o 0.3639E-01 0 4 4 587.16 544.19 11.55 o 0.1018E-02 1 4 4 29.75 34.77 1.71 o 0.2021E-01 2 4 4 413.86 432.59 6.40 o 0.1478E-02 3 4 4 41.73 58.79 2.19 o 0.1256E-01 4 4 4 19.86 27.14 2.97 o 0.2277E-01 5 4 4 475.40 458.46 9.93 o 0.1258E-02 6 4 4 39.83 48.79 4.37 o 0.1196E-01 7 4 4 241.09 240.48 7.15 o 0.2501E-02 0 5 4 791.98 842.82 13.86 o 0.6675E-03 1 5 4 444.21 426.61 7.05 o 0.1439E-02 2 5 4 347.60 341.29 6.14 o 0.1845E-02 3 5 4 322.73 323.73 6.38 o 0.1933E-02 4 5 4 140.97 147.02 5.03 o 0.4296E-02 5 5 4 335.79 331.13 9.65 o 0.1715E-02 6 5 4 320.39 319.64 11.41 o 0.1672E-02 0 6 4 936.02 962.57 22.40 o 0.4915E-03 1 6 4 223.40 209.37 5.27 o 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