#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237020.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_2237020_Fobs loop_ _publ_author_name 'Pretorius, Carla' 'Venter, Johan A.' 'Roodt, Andreas' _publ_section_title ; trans-Bis(1,3-diphenylpropane-1,3-dionato)(methanol)oxidovanadium(IV) methanol disolvate ; _journal_coeditor_code SJ5267 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1442 _journal_page_last m1443 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.579 _cell_angle_gamma 90.000 _cell_length_a 16.1411 _cell_length_b 10.7450 _cell_length_c 18.5378 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file sj5267Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11Ccp7_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 2609.37 2645.44 30.82 o 3 0 0 21.14 14.47 3.86 o 4 0 0 270.01 254.55 9.93 o 5 0 0 103.64 131.59 9.81 o 6 0 0 1067.21 1202.77 22.34 o 7 0 0 2106.12 1993.65 42.19 o 8 0 0 123.80 119.85 12.12 o 9 0 0 4177.20 4103.38 69.18 o 10 0 0 52.90 35.92 12.08 o 11 0 0 901.94 923.81 40.47 o 12 0 0 7.02 23.11 14.09 o 13 0 0 8963.56 8754.94 149.33 o 14 0 0 1.99 10.35 16.00 o 15 0 0 564.35 553.47 48.32 o 16 0 0 36.11 12.80 22.59 o 17 0 0 971.26 851.21 63.58 o 18 0 0 2330.34 2507.19 170.65 o 19 0 0 424.63 372.59 88.17 o 1 1 0 17081.25 15114.21 556.36 o 2 1 0 2311.51 2255.93 18.45 o 3 1 0 32945.09 33605.67 227.69 o 4 1 0 2495.92 2473.91 22.94 o 5 1 0 1577.89 1583.24 17.82 o 6 1 0 47.38 24.60 4.73 o 7 1 0 2179.19 2355.90 26.62 o 8 1 0 1085.28 963.02 18.47 o 9 1 0 743.86 887.69 20.67 o 10 1 0 3.82 11.32 7.49 o 11 1 0 1195.48 1241.68 29.36 o 12 1 0 595.78 639.39 26.33 o 13 1 0 4004.94 3940.79 62.45 o 14 1 0 289.56 357.78 24.44 o 15 1 0 204.59 179.32 19.86 o 16 1 0 263.76 260.02 25.82 o 17 1 0 623.76 691.81 73.28 o 18 1 0 106.95 103.98 56.02 o 19 1 0 947.25 1246.21 139.37 o 0 2 0 30941.59 31515.47 722.43 o 1 2 0 9999.80 9987.23 90.44 o 2 2 0 366.13 360.04 10.57 o 3 2 0 8377.77 8230.23 58.18 o 4 2 0 8198.53 8305.56 58.65 o 5 2 0 11852.09 12214.10 84.69 o 6 2 0 4224.68 4328.81 36.71 o 7 2 0 597.06 847.86 18.20 o 8 2 0 90.62 70.38 8.24 o 9 2 0 941.37 888.16 21.59 o 10 2 0 0.10 -9.23 6.69 o 11 2 0 167.25 148.52 13.06 o 12 2 0 773.20 827.24 34.07 o 13 2 0 8.26 4.27 11.29 o 14 2 0 1008.31 1040.52 39.78 o 15 2 0 1321.47 1361.20 46.10 o 16 2 0 101.07 106.40 22.01 o 17 2 0 534.97 635.64 101.55 o 18 2 0 26.16 55.36 30.54 o 19 2 0 0.19 55.25 31.12 o 1 3 0 6999.71 6840.47 75.98 o 2 3 0 15783.11 15286.45 130.56 o 3 3 0 3270.83 3024.63 30.73 o 4 3 0 3397.91 3277.03 30.26 o 5 3 0 1779.75 1498.52 17.24 o 6 3 0 112.28 194.19 8.13 o 7 3 0 4231.73 4437.88 45.28 o 8 3 0 5095.09 5668.33 54.36 o 9 3 0 349.80 403.66 15.38 o 10 3 0 1195.63 1278.95 25.19 o 11 3 0 126.72 98.09 10.97 o 12 3 0 1229.38 1264.79 33.73 o 13 3 0 95.88 72.69 14.67 o 14 3 0 158.88 147.34 17.96 o 15 3 0 24.49 6.50 13.77 o 16 3 0 127.19 170.51 23.07 o 17 3 0 1152.52 1180.11 76.49 o 18 3 0 3.71 -15.67 28.63 o 19 3 0 128.77 153.23 96.70 o 0 4 0 5502.78 5258.08 92.45 o 1 4 0 487.16 488.94 15.43 o 2 4 0 1873.20 1787.69 22.42 o 3 4 0 7543.27 7390.81 70.27 o 4 4 0 172.37 155.71 7.89 o 5 4 0 5905.87 6206.06 56.95 o 6 4 0 284.24 252.76 10.55 o 7 4 0 696.79 630.40 17.95 o 8 4 0 33.99 23.30 6.22 o 9 4 0 3250.86 3532.81 41.88 o 10 4 0 1130.50 1202.85 25.25 o 11 4 0 1019.50 1016.31 26.07 o 12 4 0 73.68 51.93 12.73 o 13 4 0 144.67 155.42 19.21 o 14 4 0 78.26 67.14 16.70 o 15 4 0 7.04 -12.43 13.85 o 16 4 0 524.92 485.72 36.56 o 17 4 0 159.95 212.59 48.51 o 18 4 0 221.75 279.92 158.57 o 1 5 0 4283.49 4379.23 60.00 o 2 5 0 6295.75 6969.43 94.63 o 3 5 0 7.14 3.53 4.09 o 4 5 0 1502.98 1588.17 24.55 o 5 5 0 524.24 503.30 20.16 o 6 5 0 3958.92 3747.74 41.87 o 7 5 0 1522.30 1502.69 24.00 o 8 5 0 726.92 727.57 19.19 o 9 5 0 101.68 110.39 10.15 o 10 5 0 1282.88 1243.57 29.94 o 11 5 0 16.74 -0.06 9.23 o 12 5 0 580.78 614.20 35.93 o 13 5 0 19.46 3.51 12.27 o 14 5 0 206.75 202.98 24.71 o 15 5 0 279.25 270.92 29.13 o 16 5 0 229.80 197.09 29.47 o 17 5 0 0.36 -13.49 23.86 o 18 5 0 1.83 4.47 37.54 o 0 6 0 5.74 2.84 5.00 o 1 6 0 297.15 347.11 13.17 o 2 6 0 472.26 463.42 16.26 o 3 6 0 1341.51 1368.64 22.95 o 4 6 0 44.51 33.98 6.54 o 5 6 0 220.44 276.72 11.25 o 6 6 0 332.95 374.20 15.57 o 7 6 0 82.61 52.61 9.68 o 8 6 0 1.74 -0.88 7.34 o 9 6 0 3381.68 3470.37 46.38 o 10 6 0 306.10 375.81 25.07 o 11 6 0 111.49 96.38 14.67 o 12 6 0 0.14 -11.37 12.33 o 13 6 0 382.86 389.83 30.58 o 14 6 0 176.02 135.57 21.99 o 15 6 0 18.12 23.84 17.53 o 16 6 0 4.33 -18.34 21.82 o 17 6 0 26.37 7.12 30.17 o 1 7 0 32.57 49.38 7.25 o 2 7 0 322.25 289.45 11.47 o 3 7 0 311.31 369.66 35.31 o 4 7 0 491.00 540.85 15.79 o 5 7 0 0.04 1.01 5.33 o 6 7 0 502.84 531.30 16.74 o 7 7 0 1741.69 1734.46 30.20 o 8 7 0 377.92 375.94 18.11 o 9 7 0 249.62 218.19 20.33 o 10 7 0 178.32 148.85 34.41 o 11 7 0 1086.46 932.32 49.90 o 12 7 0 133.13 87.99 24.58 o 13 7 0 81.54 97.57 20.15 o 14 7 0 48.38 74.16 20.28 o 15 7 0 0.52 -17.68 18.39 o 16 7 0 50.87 48.59 27.58 o 17 7 0 8.98 -1.53 24.90 o 0 8 0 11.95 12.09 7.30 o 1 8 0 290.25 332.52 10.54 o 2 8 0 29.06 20.51 6.27 o 3 8 0 804.23 837.57 29.84 o 4 8 0 48.54 46.52 11.96 o 5 8 0 646.22 667.09 16.94 o 6 8 0 332.78 325.44 13.50 o 7 8 0 312.39 324.42 17.81 o 8 8 0 1881.75 1880.52 47.42 o 9 8 0 27.87 26.12 14.94 o 10 8 0 1331.75 1259.24 83.62 o 11 8 0 68.67 82.93 22.41 o 12 8 0 397.15 372.61 33.87 o 13 8 0 75.35 53.31 20.50 o 14 8 0 1.45 12.41 20.87 o 15 8 0 9.68 -15.13 26.69 o 16 8 0 29.65 -2.51 35.61 o 1 9 0 159.72 162.62 8.27 o 2 9 0 36.91 28.42 6.36 o 3 9 0 163.99 172.28 17.45 o 4 9 0 810.01 886.85 35.54 o 5 9 0 1186.23 1245.23 37.55 o 6 9 0 33.90 43.28 8.94 o 7 9 0 609.03 563.82 25.01 o 8 9 0 716.41 690.08 29.75 o 9 9 0 27.45 25.00 25.95 o 10 9 0 529.49 587.53 41.30 o 11 9 0 141.65 121.89 26.05 o 12 9 0 265.41 259.30 31.20 o 13 9 0 200.15 271.82 50.33 o 14 9 0 597.53 682.25 54.52 o 15 9 0 57.38 57.97 29.46 o 0 10 0 56.05 34.25 10.86 o 1 10 0 610.40 536.61 16.88 o 2 10 0 93.37 82.09 9.57 o 3 10 0 192.38 197.07 26.93 o 4 10 0 189.95 159.74 27.02 o 5 10 0 19.15 41.84 12.99 o 6 10 0 310.51 313.48 23.40 o 7 10 0 537.45 566.24 25.01 o 8 10 0 381.95 343.37 32.00 o 9 10 0 0.79 -26.59 13.29 o 10 10 0 2.19 -6.83 17.25 o 11 10 0 205.27 265.55 32.10 o 12 10 0 2.76 -4.68 20.67 o 13 10 0 383.28 383.14 54.83 o 14 10 0 141.96 187.89 35.29 o 1 11 0 273.51 303.42 15.72 o 2 11 0 104.40 85.12 21.35 o 3 11 0 348.01 362.55 36.51 o 4 11 0 161.75 142.78 32.98 o 5 11 0 324.48 418.13 36.20 o 6 11 0 55.39 39.25 15.29 o 7 11 0 20.65 -3.15 17.69 o 8 11 0 79.61 61.61 20.67 o 9 11 0 0.21 7.38 15.55 o 10 11 0 314.00 285.37 31.29 o 11 11 0 39.81 76.69 38.19 o 12 11 0 2.40 -33.41 34.70 o 0 12 0 78.36 109.72 19.59 o 1 12 0 13.10 -10.41 9.50 o 2 12 0 1598.91 1558.00 75.57 o 3 12 0 29.82 25.77 11.62 o 4 12 0 1194.79 1146.95 36.54 o 5 12 0 375.56 331.63 39.63 o 6 12 0 4.22 -10.31 17.01 o 7 12 0 424.02 439.56 27.95 o 8 12 0 10.43 12.07 15.37 o 9 12 0 130.52 156.54 31.15 o 10 12 0 28.78 20.29 22.70 o 1 13 0 753.00 698.92 31.81 o 2 13 0 11.86 -19.07 12.70 o 3 13 0 82.21 84.36 16.53 o 4 13 0 80.73 84.06 15.72 o 5 13 0 546.41 607.14 51.02 o 6 13 0 96.17 112.84 30.56 o 7 13 0 252.68 271.11 42.93 o 8 13 0 62.30 62.72 23.76 o 0 14 0 429.24 459.34 49.77 o 1 14 0 20.25 13.12 17.58 o 2 14 0 324.94 234.97 26.83 o 3 14 0 397.20 449.86 31.73 o 4 14 0 437.44 471.98 28.44 o -19 1 1 4.07 21.12 30.21 o -18 1 1 104.62 36.34 27.98 o -17 1 1 422.86 435.99 33.32 o -16 1 1 450.96 403.36 30.41 o -15 1 1 54.67 60.82 14.94 o -14 1 1 392.49 345.15 22.32 o -13 1 1 61.73 63.61 12.77 o -12 1 1 0.22 2.13 10.53 o -11 1 1 1114.70 1216.92 28.47 o -10 1 1 21.78 12.99 7.99 o -9 1 1 245.17 324.71 13.04 o -8 1 1 606.11 700.23 16.44 o -7 1 1 228.52 230.67 9.24 o -6 1 1 341.51 429.33 10.67 o -5 1 1 35.53 16.16 4.08 o -4 1 1 256.67 236.87 6.76 o -3 1 1 22181.97 21881.41 138.79 o -2 1 1 754.49 696.30 8.07 o -1 1 1 2370.79 2062.15 70.73 o 0 1 1 499.06 403.10 31.32 o 1 1 1 4617.34 4650.79 31.13 o 2 1 1 1126.84 1139.21 11.78 o 3 1 1 2972.42 2916.98 25.55 o 4 1 1 33.91 45.30 5.30 o 5 1 1 29.39 29.40 4.64 o 6 1 1 125.99 135.20 7.01 o 7 1 1 354.21 350.62 11.46 o 8 1 1 114.46 192.30 10.37 o 9 1 1 189.86 238.77 13.16 o 10 1 1 25.01 15.61 8.02 o 11 1 1 238.53 252.72 16.19 o 12 1 1 137.15 121.62 14.59 o 13 1 1 541.90 491.23 25.04 o 14 1 1 9.05 -10.96 10.95 o 15 1 1 138.48 137.22 20.92 o 16 1 1 101.37 79.16 19.36 o 17 1 1 51.95 43.86 29.90 o 18 1 1 45.83 34.57 30.58 o 19 1 1 0.12 1.94 32.77 o -19 2 1 150.35 135.31 38.06 o -18 2 1 192.01 154.65 36.56 o -17 2 1 165.04 181.35 26.72 o -16 2 1 76.86 78.10 18.08 o -15 2 1 83.15 65.22 15.82 o -14 2 1 1.83 6.08 11.37 o -13 2 1 459.78 467.07 23.83 o -12 2 1 994.18 1031.59 29.58 o -11 2 1 12.99 7.83 8.36 o -10 2 1 15.24 14.55 7.00 o -9 2 1 38.06 40.47 8.73 o -8 2 1 4675.91 5070.24 54.72 o -7 2 1 3309.47 3817.85 39.23 o -6 2 1 104.84 91.69 5.80 o -5 2 1 1607.42 1753.22 18.58 o -4 2 1 2609.41 2610.28 23.21 o -3 2 1 2042.42 2178.64 19.43 o -2 2 1 1.14 -4.23 2.11 o -1 2 1 11397.91 11176.03 87.62 o 0 2 1 5970.19 6235.72 61.85 o 1 2 1 3943.30 3954.82 40.09 o 2 2 1 418.09 449.07 6.88 o 3 2 1 615.49 625.25 9.23 o 4 2 1 1.54 3.17 3.23 o 5 2 1 259.15 292.95 8.72 o 6 2 1 11648.01 12503.17 92.69 o 7 2 1 787.21 904.79 17.83 o 8 2 1 474.18 384.13 15.23 o 9 2 1 622.69 659.45 21.07 o 10 2 1 797.25 695.93 21.46 o 11 2 1 1116.04 1061.45 27.79 o 12 2 1 21.06 3.24 10.01 o 13 2 1 78.27 63.34 19.45 o 14 2 1 336.52 306.07 24.61 o 15 2 1 181.62 136.71 19.45 o 16 2 1 547.91 513.86 38.14 o 17 2 1 504.25 432.10 49.59 o 18 2 1 99.91 98.43 35.39 o 19 2 1 10.87 11.92 37.84 o -19 3 1 20.35 -14.93 73.24 o -18 3 1 643.08 672.77 75.34 o -17 3 1 36.01 32.38 21.46 o -16 3 1 1296.06 1373.91 53.32 o -15 3 1 21.25 32.19 14.97 o -14 3 1 256.04 267.19 23.56 o -13 3 1 741.04 808.22 33.46 o -12 3 1 146.10 121.68 12.88 o -11 3 1 2298.05 2264.97 36.67 o -10 3 1 33.40 39.70 8.38 o -9 3 1 1664.86 1591.46 26.35 o -8 3 1 12.37 16.46 6.18 o -7 3 1 1282.18 1257.46 19.68 o -6 3 1 978.25 1088.88 16.33 o -5 3 1 10.90 1.30 3.04 o -4 3 1 826.99 912.65 13.17 o -3 3 1 420.14 443.83 9.00 o -2 3 1 1018.61 1037.45 15.08 o -1 3 1 6.12 4.17 2.41 o 0 3 1 172.69 251.62 8.10 o 1 3 1 61.54 87.56 7.00 o 2 3 1 1098.26 1030.42 16.10 o 3 3 1 497.67 502.80 8.13 o 4 3 1 159.48 287.33 8.42 o 5 3 1 1253.99 1429.07 17.64 o 6 3 1 6913.52 7301.05 64.12 o 7 3 1 23.00 22.86 6.92 o 8 3 1 1304.34 1508.67 25.61 o 9 3 1 65.72 29.07 7.54 o 10 3 1 76.81 98.53 10.56 o 11 3 1 498.90 422.15 18.62 o 12 3 1 191.88 178.42 17.64 o 13 3 1 1471.69 1493.35 41.45 o 14 3 1 45.04 35.47 14.53 o 15 3 1 88.80 109.32 20.03 o 16 3 1 210.92 210.30 27.13 o 17 3 1 391.76 425.80 49.32 o 18 3 1 27.93 -17.78 32.18 o -19 4 1 262.15 256.08 55.06 o -18 4 1 205.37 163.11 61.86 o -17 4 1 82.48 46.53 28.08 o -16 4 1 260.11 198.40 28.51 o -15 4 1 1774.60 1803.92 52.94 o -14 4 1 95.49 109.78 17.91 o -13 4 1 562.94 624.09 31.94 o -12 4 1 2629.02 2431.70 49.74 o -11 4 1 117.05 129.39 11.66 o -10 4 1 1159.96 1134.92 26.17 o -9 4 1 1239.08 1378.91 23.30 o -8 4 1 1929.50 1901.24 26.76 o -7 4 1 2207.17 2350.82 33.36 o -6 4 1 4270.32 4357.45 45.14 o -5 4 1 82.49 89.94 6.81 o -4 4 1 178.87 125.35 5.80 o -3 4 1 2494.56 2615.35 25.93 o -2 4 1 282.80 226.94 9.84 o -1 4 1 2271.74 2296.30 26.12 o 0 4 1 1542.95 1568.60 25.25 o 1 4 1 882.59 1064.23 17.80 o 2 4 1 2563.63 2762.48 34.00 o 3 4 1 4257.48 4236.93 57.65 o 4 4 1 446.93 428.17 11.40 o 5 4 1 4039.21 3841.10 37.42 o 6 4 1 7.50 9.69 5.10 o 7 4 1 378.57 312.48 15.52 o 8 4 1 22.12 18.28 6.17 o 9 4 1 600.30 716.03 22.56 o 10 4 1 3.90 8.17 7.52 o 11 4 1 215.44 160.37 12.99 o 12 4 1 130.95 94.73 18.69 o 13 4 1 1176.75 1085.80 43.71 o 14 4 1 1738.32 1654.17 49.67 o 15 4 1 745.30 754.88 40.34 o 16 4 1 1444.10 1452.69 66.51 o 17 4 1 3.77 -35.43 28.10 o 18 4 1 0.64 -17.25 31.38 o -18 5 1 35.82 25.87 32.78 o -17 5 1 235.58 241.17 40.75 o -16 5 1 1190.50 1208.39 56.15 o -15 5 1 322.90 334.00 30.17 o -14 5 1 122.96 167.55 21.26 o -13 5 1 252.72 252.04 23.96 o -12 5 1 206.43 192.00 19.22 o -11 5 1 667.95 636.61 25.06 o -10 5 1 50.88 28.59 8.31 o -9 5 1 2735.98 2693.45 52.79 o -8 5 1 79.94 97.89 8.78 o -7 5 1 917.53 962.29 19.65 o -6 5 1 999.30 856.51 17.73 o -5 5 1 1217.74 1110.40 23.92 o -4 5 1 2046.94 2094.45 26.92 o -3 5 1 125.27 57.10 5.04 o -2 5 1 977.60 980.58 19.68 o -1 5 1 9637.17 10007.54 100.11 o 0 5 1 10829.41 11366.31 139.84 o 1 5 1 516.66 486.78 19.01 o 2 5 1 3038.40 3071.20 36.65 o 3 5 1 18.44 18.12 5.51 o 4 5 1 1360.56 1265.91 19.18 o 5 5 1 19.51 3.87 4.68 o 6 5 1 521.54 451.47 20.36 o 7 5 1 623.66 614.13 16.61 o 8 5 1 121.71 121.20 10.12 o 9 5 1 603.06 665.78 21.59 o 10 5 1 45.70 47.95 12.30 o 11 5 1 395.64 420.03 26.27 o 12 5 1 457.25 407.69 27.10 o 13 5 1 183.82 190.98 21.08 o 14 5 1 5.34 36.14 16.58 o 15 5 1 403.04 407.00 36.29 o 16 5 1 51.97 51.24 23.38 o 17 5 1 623.12 573.22 93.86 o 18 5 1 396.15 421.74 88.17 o -18 6 1 24.30 -3.10 33.81 o -17 6 1 348.26 402.81 46.47 o -16 6 1 162.45 209.94 35.31 o -15 6 1 897.56 858.11 46.80 o -14 6 1 170.43 153.48 41.66 o -13 6 1 1519.33 1371.48 49.33 o -12 6 1 2442.70 2458.15 69.61 o -11 6 1 8.22 -3.18 10.25 o -10 6 1 19.94 9.18 9.08 o -9 6 1 2.01 7.11 7.62 o -8 6 1 1558.03 1556.83 26.25 o -7 6 1 1537.39 1425.92 42.78 o -6 6 1 2855.50 2711.64 37.05 o -5 6 1 26.73 30.28 6.03 o -4 6 1 762.95 793.42 14.69 o -3 6 1 329.59 367.76 27.75 o -2 6 1 256.89 235.78 13.08 o -1 6 1 7144.93 7386.30 77.45 o 0 6 1 123.66 223.43 11.32 o 1 6 1 2781.73 2648.22 52.70 o 2 6 1 2447.96 2638.95 48.74 o 3 6 1 1194.38 1187.92 26.46 o 4 6 1 7.58 17.28 6.15 o 5 6 1 824.28 801.58 19.75 o 6 6 1 80.97 57.93 8.13 o 7 6 1 31.10 18.59 7.57 o 8 6 1 1805.07 1706.13 30.62 o 9 6 1 6.71 0.35 7.40 o 10 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