data_2239680 _audit_creation_date 14-06-03 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 111.712(3) _cell_angle_gamma 90 _cell_length_a 29.5408(7) _cell_length_b 4.07950(10) _cell_length_c 14.3164(3) _cod_data_source_file vn2084Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z x,-y,z+1/2 -x,y,-z+1/2 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 4 0 0 146184.58 150198.80 3776.09 o 0.6747E-07 6 0 0 116697.23 117400.46 2156.78 o 0.1901E-06 8 0 0 12136.55 12532.52 303.03 o 0.6012E-05 10 0 0 1483.39 1398.49 95.22 o 0.5657E-04 12 0 0 8441.29 8405.73 276.07 o 0.7909E-05 16 0 0 68305.07 72789.46 1946.00 o 0.2419E-06 18 0 0 119678.75 126144.39 3281.96 o 0.8875E-07 20 0 0 61515.44 62430.78 1827.04 o 0.2748E-06 22 0 0 45871.21 45990.49 1457.97 o 0.4243E-06 24 0 0 17803.73 18813.47 768.64 o 0.1448E-05 26 0 0 6246.71 5683.59 475.82 o 0.3890E-05 28 0 0 100.65 6.70 259.32 o 0.1258E-05 30 0 0 301.96 350.74 509.86 o 0.3914E-05 32 0 0 8644.13 8131.42 610.03 o 0.2414E-05 34 0 0 7573.52 6922.60 628.33 h 0.0000E+00 36 0 0 4132.95 4566.27 506.32 h 0.0000E+00 1 1 0 14618.61 14587.29 223.93 o 0.7178E-05 3 1 0 27896.68 27813.23 349.99 o 0.3426E-05 5 1 0 7493.46 7377.75 157.37 o 0.1427E-04 7 1 0 27654.18 27222.65 422.11 o 0.2914E-05 9 1 0 34891.29 34565.59 461.15 o 0.2369E-05 11 1 0 22309.82 22001.96 422.88 o 0.3213E-05 13 1 0 24765.70 24616.77 561.70 o 0.2172E-05 15 1 0 6222.31 6823.17 250.42 o 0.9789E-05 17 1 0 378.22 643.87 108.89 o 0.6667E-04 19 1 0 271.46 513.61 214.43 o 0.2105E-04 21 1 0 2269.31 2284.02 201.94 o 0.1856E-04 23 1 0 4183.28 4459.83 267.51 o 0.1033E-04 25 1 0 1912.44 1636.42 214.40 o 0.1801E-04 27 1 0 3167.58 3132.86 265.67 o 0.1133E-04 29 1 0 2760.39 2542.44 265.58 o 0.1177E-04 31 1 0 1817.89 1906.78 242.03 o 0.1455E-04 33 1 0 1271.91 971.86 381.27 o 0.6741E-05 35 1 0 811.34 170.45 344.67 h 0.0000E+00 37 1 0 -143.36 206.32 439.13 h 0.0000E+00 0 2 0 130392.42 132463.48 2435.01 o 0.1516E-06 2 2 0 88351.29 88657.06 1057.77 o 0.6100E-06 4 2 0 84936.77 85435.32 1148.19 o 0.5515E-06 6 2 0 12042.00 12184.52 257.49 o 0.7152E-05 8 2 0 13910.72 14152.31 302.57 o 0.5668E-05 10 2 0 434.65 352.50 118.38 o 0.6245E-04 12 2 0 6658.48 6160.13 290.67 o 0.8227E-05 14 2 0 17940.99 18197.70 512.65 o 0.2715E-05 16 2 0 45387.77 45566.93 1035.44 o 0.7536E-06 18 2 0 47930.07 47333.31 856.68 o 0.9902E-06 20 2 0 10111.25 10272.41 359.12 o 0.5290E-05 22 2 0 26781.85 26593.70 681.10 o 0.1620E-05 24 2 0 8711.23 7957.35 610.03 o 0.2418E-05 26 2 0 3410.07 3771.18 460.57 o 0.4359E-05 28 2 0 -134.21 56.38 339.90 o 0.9765E-06 30 2 0 2116.80 1329.42 417.87 o 0.5553E-05 32 2 0 1381.72 1250.50 399.57 h 0.0000E+00 34 2 0 1467.12 1642.08 436.17 h 0.0000E+00 1 3 0 1527.36 1248.96 90.01 o 0.6169E-04 3 3 0 31329.62 32003.49 477.72 o 0.2385E-05 5 3 0 59065.15 60233.09 968.64 o 0.7780E-06 7 3 0 66653.41 66783.93 1368.74 o 0.4465E-06 9 3 0 92231.95 89638.45 1853.89 o 0.2557E-06 11 3 0 61039.61 60835.44 1308.32 o 0.4888E-06 13 3 0 45306.95 46877.93 1041.91 o 0.7433E-06 15 3 0 36955.62 38285.57 703.83 o 0.1394E-05 17 3 0 2554.50 2223.69 246.05 o 0.1361E-04 19 3 0 634.43 854.62 183.53 o 0.2654E-04 21 3 0 2629.23 2668.52 408.72 o 0.5577E-05 23 3 0 9174.85 9085.07 671.03 o 0.2019E-05 25 3 0 12063.34 12614.52 768.64 o 0.1532E-05 27 3 0 14174.05 13512.76 869.29 o 0.1217E-05 29 3 0 10135.65 10059.29 765.59 h 0.0000E+00 31 3 0 3504.62 4265.92 536.83 h 0.0000E+00 0 4 0 1130.08 721.87 130.31 o 0.4573E-04 2 4 0 523.61 153.83 99.05 o 0.8865E-04 4 4 0 439.22 76.77 125.39 o 0.6042E-04 6 4 0 263.84 11.59 243.40 o 0.1714E-04 8 4 0 523.10 727.82 152.22 o 0.3749E-04 10 4 0 233.34 78.45 250.03 o 0.1620E-04 12 4 0 237.91 189.09 274.32 o 0.1340E-04 14 4 0 184.53 200.24 254.03 o 0.1560E-04 16 4 0 536.83 347.17 180.25 o 0.2923E-04 18 4 0 410.25 16.15 188.97 o 0.2799E-04 20 4 0 465.15 70.92 205.30 o 0.2362E-04 22 4 0 902.84 941.76 335.52 h 0.0000E+00 24 4 0 250.11 4.96 574.50 h 0.0000E+00 26 4 0 494.12 427.95 350.77 h 0.0000E+00 3 5 0 9495.12 9288.45 472.77 o 0.3625E-05 5 5 0 15233.98 15468.32 493.68 h 0.0000E+00 7 5 0 29978.40 28868.91 783.77 h 0.0000E+00 9 5 0 31822.22 30223.48 841.01 h 0.0000E+00 11 5 0 28523.49 29696.76 800.74 h 0.0000E+00 13 5 0 15857.73 16274.89 578.17 h 0.0000E+00 15 5 0 6971.12 6177.23 426.34 h 0.0000E+00 -37 1 1 8415.37 8749.16 735.09 h 0.0000E+00 -35 1 1 14884.74 13746.57 881.49 h 0.0000E+00 -33 1 1 27016.71 25368.42 790.68 o 0.1299E-05 -31 1 1 35410.73 35003.61 932.54 o 0.9386E-06 -29 1 1 32532.91 31103.58 856.66 o 0.1098E-05 -27 1 1 21107.04 21322.27 624.52 o 0.1954E-05 -25 1 1 12914.34 13356.04 449.94 o 0.3582E-05 -23 1 1 118.96 23.77 164.58 o 0.3739E-04 -21 1 1 6998.57 6968.58 303.87 o 0.7505E-05 -19 1 1 32119.61 32046.24 750.23 o 0.1338E-05 -17 1 1 53488.46 54585.89 922.06 o 0.8586E-06 -15 1 1 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