#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013140.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_2013140_Fobs loop_ _publ_author_name 'Wikstad, Emma' 'Kritikos, Mikael' _publ_section_title ; (C~6~H~14~N~2~)~2~[VO(HPO~4~)~5~B~2~O]·H~2~O·H~3~PO~4~, a novel borophosphate cluster containing a single vanadium centre and linked by hydrogen bonds into a three-dimensional framework ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m87 _journal_page_last m89 _journal_volume 59 _journal_year 2003 _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 94.113 _cell_angle_gamma 90.000 _cell_length_a 13.4882 _cell_length_b 12.2569 _cell_length_c 19.6281 _exptl_crystal_F_000 1909.00 _reflns_d_resolution_high 0.7584 _cod_data_source_file fg1684Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VBPM11 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.70 _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 24905.46 14732.09 183.62 o 3 0 0 36.18 33.49 31.07 o 5 0 0 167.65 268.37 34.99 o 6 0 0 13121.64 13408.02 80.26 o 7 0 0 19.78 52.59 20.17 o 8 0 0 5723.61 5810.25 47.43 o 9 0 0 449.37 698.59 34.51 o 10 0 0 5511.56 5867.78 100.35 o 11 0 0 1.97 14.52 21.84 o 12 0 0 164.03 237.55 38.08 o 13 0 0 283.76 292.39 26.52 o 14 0 0 135.09 262.89 31.74 o 15 0 0 2193.80 2206.01 50.17 o 16 0 0 788.28 861.30 42.05 o 17 0 0 2016.27 2033.24 59.77 o 1 1 0 28305.63 -1.33 14.16 o 2 1 0 0.95 15.86 21.08 o 3 1 0 4957.15 4551.85 105.70 o 4 1 0 11566.86 11764.17 279.03 o 5 1 0 17463.92 18798.58 285.21 o 6 1 0 16696.25 17641.88 166.96 o 7 1 0 1410.94 1690.34 26.81 o 8 1 0 6067.63 6062.01 34.34 o 9 1 0 1548.93 1785.87 25.59 o 10 1 0 7885.17 7877.57 56.89 o 11 1 0 3825.11 3819.84 52.19 o 12 1 0 214.29 241.13 27.68 o 13 1 0 1135.82 1195.74 22.16 o 14 1 0 4388.02 4325.37 60.19 o 15 1 0 528.91 544.44 23.55 o 16 1 0 26.57 51.15 27.47 o 17 1 0 1277.31 1505.98 49.02 o 0 2 0 4006.34 3702.59 67.99 o 1 2 0 140.68 104.31 23.87 o 2 2 0 32315.06 35783.70 258.03 o 3 2 0 8317.53 9240.81 249.89 o 4 2 0 15.93 25.56 21.54 o 5 2 0 3746.93 3818.98 67.29 o 6 2 0 7130.98 7691.58 161.98 o 7 2 0 20754.48 22460.87 477.09 o 8 2 0 0.02 -2.17 16.79 o 9 2 0 4375.26 4803.59 51.64 o 10 2 0 211.06 267.67 20.23 o 11 2 0 1577.62 1725.23 25.04 o 12 2 0 1549.41 1445.65 25.73 o 13 2 0 50.21 34.89 19.94 o 14 2 0 4410.36 4215.11 32.44 o 15 2 0 93.09 122.57 41.65 o 16 2 0 1076.65 1108.64 40.70 o 17 2 0 1990.28 2254.43 50.41 o 1 3 0 11357.99 11312.69 66.63 o 2 3 0 43823.23 52437.93 1480.43 o 3 3 0 696.78 787.08 21.27 o 4 3 0 616.72 851.16 26.09 o 5 3 0 1860.25 1863.44 55.44 o 6 3 0 5358.01 5192.61 34.87 o 7 3 0 2838.88 3198.92 140.97 o 8 3 0 1624.59 1627.23 27.68 o 9 3 0 86.74 80.56 30.81 o 10 3 0 90.32 145.97 22.33 o 11 3 0 2025.72 2117.77 34.22 o 12 3 0 4068.39 3731.64 51.89 o 13 3 0 40.12 61.02 24.00 o 14 3 0 3.76 -2.53 24.96 o 15 3 0 1761.73 1661.96 38.06 o 16 3 0 1268.51 1284.56 51.18 o 17 3 0 30.78 55.46 33.02 o 0 4 0 6968.23 6676.07 205.11 o 1 4 0 11717.69 10581.08 57.29 o 2 4 0 166.09 246.21 20.74 o 3 4 0 2300.85 3026.39 79.44 o 4 4 0 9357.12 9991.98 88.80 o 5 4 0 372.53 597.05 68.94 o 6 4 0 2166.02 2449.92 32.13 o 7 4 0 9131.63 8768.18 95.12 o 8 4 0 0.26 19.55 23.23 o 9 4 0 83.31 98.32 22.65 o 10 4 0 293.49 244.29 20.17 o 11 4 0 7072.07 6884.05 143.38 o 12 4 0 19.13 48.72 18.64 o 13 4 0 9.22 12.57 22.73 o 14 4 0 510.10 531.12 28.60 o 15 4 0 799.97 711.87 51.85 o 16 4 0 12.07 -32.74 32.74 o 17 4 0 0.34 36.37 32.79 o 1 5 0 17.79 4.15 18.84 o 2 5 0 7241.87 7909.18 74.43 o 3 5 0 116.85 225.02 15.11 o 4 5 0 38.60 92.67 29.35 o 5 5 0 2446.31 2538.42 25.61 o 6 5 0 2848.47 2666.70 44.58 o 7 5 0 2184.61 2143.84 21.78 o 8 5 0 3.80 1.14 16.11 o 9 5 0 667.72 754.39 23.81 o 10 5 0 1201.64 1187.70 26.04 o 11 5 0 178.54 186.51 20.18 o 12 5 0 278.86 340.69 22.03 o 13 5 0 1061.02 1056.36 29.61 o 14 5 0 49.83 32.06 23.42 o 15 5 0 512.13 483.15 47.53 o 16 5 0 158.91 147.34 42.62 o 0 6 0 214.89 85.51 34.65 o 1 6 0 156.36 352.22 81.16 o 2 6 0 7159.79 8122.54 98.45 o 3 6 0 54.43 121.88 23.88 o 4 6 0 1008.41 1647.85 230.97 o 5 6 0 1237.12 1466.92 134.14 o 6 6 0 1932.51 2320.33 45.91 o 7 6 0 775.27 861.24 20.31 o 8 6 0 768.44 749.43 23.17 o 9 6 0 13.42 41.79 16.45 o 10 6 0 7907.55 7636.09 96.02 o 11 6 0 308.08 296.23 19.72 o 12 6 0 112.24 112.13 17.95 o 13 6 0 295.31 226.71 20.68 o 14 6 0 44.30 40.11 26.08 o 15 6 0 1.46 -28.10 28.10 o 16 6 0 278.46 223.22 68.38 o 1 7 0 220.14 497.16 128.11 o 2 7 0 4471.46 4335.86 29.56 o 3 7 0 2796.36 2851.94 37.10 o 4 7 0 221.25 187.75 19.23 o 5 7 0 626.19 621.54 25.89 o 6 7 0 632.55 718.87 24.67 o 7 7 0 934.16 921.12 22.11 o 8 7 0 803.09 811.22 24.73 o 9 7 0 3028.57 3121.33 66.64 o 10 7 0 2486.65 2436.54 33.75 o 11 7 0 742.64 717.21 33.55 o 12 7 0 477.43 515.50 24.09 o 13 7 0 835.29 909.51 25.44 o 14 7 0 323.07 292.72 27.99 o 15 7 0 580.37 605.77 28.86 o 0 8 0 2979.41 3662.82 90.68 o 1 8 0 16.09 115.19 29.09 o 2 8 0 1869.64 2412.07 227.72 o 3 8 0 630.18 676.89 29.39 o 4 8 0 937.39 1088.43 33.15 o 5 8 0 4825.53 4733.41 29.61 o 6 8 0 2905.67 3038.32 61.50 o 7 8 0 4419.83 4651.01 65.06 o 8 8 0 10.53 8.83 18.84 o 9 8 0 794.73 773.53 21.05 o 10 8 0 110.85 152.63 18.37 o 11 8 0 325.54 303.85 28.60 o 12 8 0 209.67 226.85 26.01 o 13 8 0 3.74 9.68 33.66 o 14 8 0 523.58 462.80 27.49 o 15 8 0 495.07 567.92 42.57 o 1 9 0 1705.32 1814.84 51.67 o 2 9 0 5.03 334.67 65.54 o 3 9 0 2108.67 2189.20 24.33 o 4 9 0 1099.66 1137.07 24.25 o 5 9 0 1561.24 1516.41 29.75 o 6 9 0 24.26 51.60 24.59 o 7 9 0 251.09 221.61 20.93 o 8 9 0 6007.33 5928.65 134.65 o 9 9 0 15.50 -16.66 19.13 o 10 9 0 1441.44 1406.94 60.40 o 11 9 0 2195.81 2229.08 74.80 o 12 9 0 766.75 637.24 21.85 o 13 9 0 9.95 23.94 30.90 o 14 9 0 1706.62 1900.77 60.35 o 0 10 0 1968.20 2098.48 38.72 o 1 10 0 140.59 271.64 50.68 o 2 10 0 2454.62 2436.14 28.69 o 3 10 0 3767.55 3688.40 39.62 o 4 10 0 590.55 606.14 24.44 o 5 10 0 6.12 43.23 43.38 o 6 10 0 2.84 54.31 19.60 o 7 10 0 1.12 12.38 23.08 o 8 10 0 670.65 568.16 21.33 o 9 10 0 13.60 62.16 31.08 o 10 10 0 298.65 301.02 22.96 o 11 10 0 1446.59 1366.33 39.55 o 12 10 0 870.27 815.27 47.88 o 13 10 0 534.75 466.24 46.43 o 1 11 0 2861.56 2931.09 27.95 o 2 11 0 22.01 -6.88 26.68 o 3 11 0 4252.06 4072.77 95.70 o 4 11 0 71.19 87.46 18.92 o 5 11 0 1430.18 1326.03 37.38 o 6 11 0 5.09 38.82 22.13 o 7 11 0 139.78 154.34 31.32 o 8 11 0 135.54 141.79 25.63 o 9 11 0 33.52 93.28 25.47 o 10 11 0 1803.66 1876.50 54.01 o 11 11 0 1218.24 1085.65 50.71 o 12 11 0 0.72 24.51 33.02 o 0 12 0 16883.99 16575.47 275.54 o 1 12 0 1073.73 1035.30 27.84 o 2 12 0 2537.09 2557.80 25.36 o 3 12 0 1096.99 1040.30 30.10 o 4 12 0 5455.91 5464.26 104.28 o 5 12 0 1074.38 1016.25 26.12 o 6 12 0 198.47 209.29 31.09 o 7 12 0 14.78 16.94 21.71 o 8 12 0 684.57 683.89 31.59 o 9 12 0 45.94 47.43 29.15 o 10 12 0 77.13 123.11 32.09 o 11 12 0 10.54 -8.87 33.77 o 1 13 0 3.18 27.74 25.41 o 2 13 0 23.73 -23.68 23.68 o 3 13 0 112.13 118.01 21.90 o 4 13 0 475.95 580.92 28.74 o 5 13 0 541.00 636.12 25.12 o 6 13 0 491.12 457.55 26.96 o 7 13 0 873.34 961.95 46.09 o 8 13 0 265.69 268.93 28.05 o 9 13 0 92.78 112.17 33.39 o 10 13 0 3934.47 4180.53 54.05 o 0 14 0 2302.24 2007.38 51.14 o 1 14 0 1.49 -23.93 23.93 o 2 14 0 138.07 112.37 21.41 o 3 14 0 1201.50 1098.74 42.01 o 4 14 0 691.06 680.26 30.67 o 5 14 0 1781.07 1783.55 41.76 o 6 14 0 615.43 599.13 31.52 o 7 14 0 238.14 230.12 33.71 o 8 14 0 15.01 63.44 36.61 o 1 15 0 363.73 338.71 27.64 o 2 15 0 349.43 282.04 29.05 o 3 15 0 23.57 -30.40 30.40 o 4 15 0 1697.69 1811.64 46.47 o 5 15 0 502.08 497.62 37.38 o 6 15 0 2495.02 2559.97 81.82 o 0 16 0 801.50 704.82 57.51 o 1 16 0 98.20 69.87 28.65 o 2 16 0 64.01 3.95 33.80 o -17 1 1 148.10 196.64 39.51 o -16 1 1 1408.38 1610.16 34.81 o -15 1 1 405.96 444.65 28.77 o -14 1 1 140.70 317.46 36.85 o -13 1 1 10.17 59.38 23.04 o -12 1 1 4436.83 4542.44 58.64 o -11 1 1 1157.09 1241.80 31.53 o -10 1 1 969.30 1180.58 44.06 o -9 1 1 70.16 138.51 19.43 o -8 1 1 12.86 176.31 55.81 o -7 1 1 21.88 35.59 15.25 o -6 1 1 3696.15 3561.05 59.57 o -5 1 1 2409.52 2410.51 34.37 o -4 1 1 1424.20 1588.58 30.73 o -3 1 1 15863.33 15659.76 119.88 o -2 1 1 34.36 2.75 22.50 o -1 1 1 5935.59 145.67 99.39 o 1 1 1 3179.56 1261.56 547.61 o 2 1 1 5785.01 5092.47 54.19 o 3 1 1 8106.43 7973.34 58.47 o 4 1 1 13584.57 14240.41 82.86 o 5 1 1 10056.33 11199.24 106.03 o 6 1 1 0.23 -9.38 17.39 o 7 1 1 6689.94 6844.17 48.40 o 8 1 1 31.93 83.40 21.67 o 9 1 1 4413.92 4596.21 38.50 o 10 1 1 2305.76 2273.97 28.51 o 11 1 1 30.83 34.40 19.72 o 12 1 1 1233.13 1237.47 24.65 o 13 1 1 764.90 805.88 48.37 o 14 1 1 20.92 117.84 39.53 o 15 1 1 1.60 -6.82 25.30 o 16 1 1 37.16 -20.41 31.78 o 17 1 1 210.81 209.24 42.36 o -17 2 1 114.29 142.18 36.07 o -16 2 1 441.31 467.96 32.71 o -15 2 1 302.62 271.61 26.17 o -14 2 1 53.88 55.06 55.78 o -13 2 1 1514.98 1472.15 45.36 o -12 2 1 229.74 242.29 21.89 o -11 2 1 1058.79 1087.58 22.90 o -10 2 1 6959.55 7038.93 101.89 o -9 2 1 1379.79 1593.92 31.57 o -8 2 1 1967.35 2049.52 26.77 o -7 2 1 2026.82 2989.88 290.89 o -6 2 1 6576.69 6568.43 68.24 o -5 2 1 310.51 491.69 21.22 o -4 2 1 229.07 293.14 19.01 o -3 2 1 2895.78 2972.44 78.21 o -1 2 1 7875.87 6925.40 122.25 o 0 2 1 3684.11 2733.82 54.43 o 1 2 1 8381.51 7069.65 133.25 o 2 2 1 46955.73 54899.80 291.41 o 3 2 1 96.12 147.07 26.53 o 4 2 1 17807.43 19400.64 179.05 o 5 2 1 10444.57 9515.45 49.41 o 6 2 1 733.21 530.69 20.00 o 7 2 1 134.39 92.97 21.38 o 8 2 1 895.34 855.23 23.34 o 9 2 1 4594.94 4492.26 69.05 o 10 2 1 2228.22 2253.58 44.97 o 11 2 1 3222.81 2949.79 60.33 o 12 2 1 110.42 114.75 19.11 o 13 2 1 5.63 28.53 22.92 o 14 2 1 1023.67 1021.32 46.87 o 15 2 1 2422.78 2360.17 82.82 o 16 2 1 50.03 57.85 32.32 o 17 2 1 45.49 30.49 38.39 o -17 3 1 2636.09 2473.96 100.61 o -16 3 1 26.78 34.07 32.64 o -15 3 1 332.29 352.13 39.31 o -14 3 1 1234.99 1307.28 27.73 o -13 3 1 1.49 0.50 19.37 o -12 3 1 3159.58 3293.77 56.83 o -11 3 1 1072.03 1124.09 38.85 o -10 3 1 1214.69 1162.14 20.72 o -9 3 1 28712.38 29792.28 197.52 o -8 3 1 691.41 603.71 23.28 o -7 3 1 8615.92 9342.18 55.65 o -6 3 1 5216.87 5213.97 78.03 o -5 3 1 13397.28 12488.15 154.03 o -4 3 1 4184.52 4798.50 109.31 o -3 3 1 10248.95 10238.98 138.91 o -2 3 1 9864.75 9039.34 116.83 o -1 3 1 16442.03 17409.12 179.08 o 0 3 1 7927.04 7502.15 87.86 o 1 3 1 10469.52 10258.84 88.51 o 2 3 1 27565.50 29090.03 636.47 o 3 3 1 629.08 587.70 18.96 o 4 3 1 1793.76 1809.74 60.25 o 5 3 1 11719.97 11769.14 156.84 o 6 3 1 2870.47 2772.71 50.67 o 7 3 1 10549.37 11624.63 57.03 o 8 3 1 86.12 61.64 17.70 o 9 3 1 2116.69 2407.00 30.09 o 10 3 1 656.52 723.35 18.33 o 11 3 1 1183.13 1260.80 24.14 o 12 3 1 978.91 919.07 23.22 o 13 3 1 565.39 612.32 22.57 o 14 3 1 111.73 121.73 25.83 o 15 3 1 1071.02 1051.04 69.91 o 16 3 1 346.83 374.71 40.38 o 17 3 1 68.32 51.11 49.93 o -17 4 1 64.06 78.08 35.34 o -16 4 1 12.32 -1.88 35.09 o -15 4 1 2611.62 2578.59 129.54 o -14 4 1 0.39 -21.62 23.75 o -13 4 1 1768.60 1597.12 60.73 o -12 4 1 2669.69 2453.19 60.74 o -11 4 1 1837.36 1897.31 46.43 o -10 4 1 527.16 512.32 18.26 o -9 4 1 3874.08 3817.95 28.27 o -8 4 1 1029.34 1025.97 22.06 o -7 4 1 7162.12 7736.33 104.92 o -6 4 1 11256.05 12475.36 157.91 o -5 4 1 1590.49 1876.91 35.49 o -4 4 1 30.54 247.14 94.92 o -3 4 1 0.24 53.90 15.74 o -2 4 1 37471.27 40411.71 310.27 o -1 4 1 4117.21 4342.53 52.18 o 0 4 1 8371.84 7868.86 50.25 o 1 4 1 8491.29 8317.72 49.79 o 2 4 1 2.12 22.87 17.46 o 3 4 1 29150.27 33298.73 397.46 o 4 4 1 5691.42 5944.41 96.40 o 5 4 1 7973.81 7609.30 66.41 o 6 4 1 427.97 703.91 87.02 o 7 4 1 138.85 129.86 20.27 o 8 4 1 1693.77 1770.41 39.68 o 9 4 1 573.99 564.47 21.04 o 10 4 1 161.27 133.24 15.70 o 11 4 1 566.64 674.20 21.50 o 12 4 1 1521.79 1559.16 25.70 o 13 4 1 330.31 351.51 20.30 o 14 4 1 80.62 117.95 23.23 o 15 4 1 961.88 973.03 54.76 o 16 4 1 467.14 425.10 55.10 o 17 4 1 15.45 97.39 36.91 o -16 5 1 1366.94 1212.96 53.97 o -15 5 1 6.70 -14.69 31.77 o -14 5 1 239.36 212.17 25.78 o -13 5 1 851.98 860.05 40.41 o -12 5 1 1133.46 1210.92 24.19 o -11 5 1 845.57 867.23 24.99 o -10 5 1 3302.74 3205.22 41.42 o -9 5 1 146.87 155.22 17.05 o -8 5 1 141.83 158.74 19.99 o -7 5 1 11.19 73.21 24.92 o -6 5 1 14560.25 15328.09 226.84 o -5 5 1 1485.07 1886.86 28.82 o -4 5 1 871.57 815.27 17.78 o -3 5 1 1159.57 1313.34 22.23 o -2 5 1 2174.28 1954.75 25.76 o -1 5 1 6638.79 7733.70 94.78 o 0 5 1 11658.16 10692.99 92.07 o 1 5 1 28.88 -14.13 25.01 o 2 5 1 10401.17 9378.45 51.86 o 3 5 1 62.01 11.88 14.19 o 4 5 1 3319.21 2815.98 24.96 o 5 5 1 1707.65 2000.11 32.77 o 6 5 1 2275.83 2166.70 30.50 o 7 5 1 700.00 815.05 74.15 o 8 5 1 182.66 192.81 16.05 o 9 5 1 694.29 736.25 20.35 o 10 5 1 221.07 285.06 73.59 o 11 5 1 2240.79 2404.12 42.26 o 12 5 1 827.85 801.39 26.51 o 13 5 1 37.23 29.54 29.23 o 14 5 1 120.43 104.32 23.94 o 15 5 1 2544.67 2475.35 55.13 o 16 5 1 515.34 491.65 50.37 o -16 6 1 1826.12 1803.81 43.55 o -15 6 1 90.90 77.16 29.42 o -14 6 1 0.44 11.58 22.01 o -13 6 1 214.08 188.35 25.27 o -12 6 1 82.32 87.45 22.81 o -11 6 1 5788.50 5955.73 131.82 o -10 6 1 2459.36 2512.60 46.26 o -9 6 1 1482.47 1491.39 20.96 o -8 6 1 983.47 942.69 18.57 o -7 6 1 238.20 282.00 16.89 o -6 6 1 2802.52 2611.97 24.67 o -5 6 1 52.27 108.51 16.30 o -4 6 1 311.92 378.63 30.43 o -3 6 1 35.60 18.61 17.72 o -2 6 1 1241.15 1142.61 118.81 o -1 6 1 300.74 370.92 18.99 o 0 6 1 2939.87 2948.90 27.76 o 1 6 1 6133.95 6433.83 37.38 o 2 6 1 1918.31 1915.38 22.33 o 3 6 1 1311.03 1722.97 37.46 o 4 6 1 14947.04 16377.28 103.74 o 5 6 1 8693.48 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