#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237762.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_2237762_Fobs loop_ _publ_author_name 'Bronova, Anna' 'Glaum, Robert' 'Litterscheid, Christian' _publ_section_title ; Pentacobalt(II) divanadium(III) tetrakis(diphosphate), Co~5~V~2~(P~2~O~7~)~4~ ; _journal_coeditor_code BR2223 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i26 _journal_volume 69 _journal_year 2013 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3551 _cell_length_b 9.7067 _cell_length_c 23.8555 _exptl_crystal_F_000 2100.00 _reflns_d_resolution_high 0.6332 _[local]_cod_data_source_file br2223Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' co5v2 in C 2 2 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 968.03 _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, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, 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 0 255.32 466.85 734.90 o 4 0 0 4259.06 4244.48 417.07 o 6 0 0 35591.15 36678.36 2410.24 o 8 0 0 1919.21 2279.36 310.56 o 10 0 0 25818.53 29070.62 3795.63 o 12 0 0 633.11 686.52 887.20 o 3 1 0 5103.80 4488.40 325.54 o 5 1 0 3107.90 3391.21 211.42 o 7 1 0 8140.70 8465.65 413.24 o 9 1 0 3024.66 2949.74 269.43 o 11 1 0 2561.22 2624.27 335.75 o 0 2 0 15069.76 15563.75 577.17 o 2 2 0 64862.67 65676.96 2671.74 o 4 2 0 3515.16 3908.08 241.39 o 6 2 0 11304.93 11636.77 375.25 o 8 2 0 19.07 331.48 220.43 o 10 2 0 2153.01 2334.74 317.02 o 12 2 0 3289.14 3147.92 717.26 o 1 3 0 177084.27 182031.91 1109.46 o 3 3 0 136580.09 145843.92 7249.12 o 5 3 0 116071.50 115939.74 3997.67 o 7 3 0 1475.11 1546.33 220.82 o 9 3 0 21.65 42.68 288.02 o 11 3 0 2407.75 2132.85 346.16 o 0 4 0 829.51 500.56 334.47 o 2 4 0 425.95 503.84 211.25 o 4 4 0 17112.19 17190.89 690.14 o 6 4 0 1721.84 1862.04 227.64 o 8 4 0 25302.31 27403.69 1145.91 o 10 4 0 334.38 571.16 343.07 o 12 4 0 36.45 188.59 719.44 o 1 5 0 1861.84 1760.46 206.63 o 3 5 0 227.20 195.00 236.70 o 5 5 0 23926.88 24012.77 1169.90 o 7 5 0 259.19 265.52 252.22 o 9 5 0 7468.28 7651.76 332.87 o 11 5 0 968.31 900.92 487.64 o 0 6 0 178975.36 181687.95 22100.10 o 2 6 0 49.50 98.48 196.04 o 4 6 0 118.65 405.42 213.28 o 6 6 0 17590.41 17184.65 1193.69 o 8 6 0 7228.40 8144.36 346.26 o 10 6 0 1101.27 834.62 387.85 o 1 7 0 774.10 882.50 220.09 o 3 7 0 159.36 298.50 233.55 o 5 7 0 19783.29 19439.96 1039.73 o 7 7 0 3376.43 3354.79 288.81 o 9 7 0 1031.26 1223.67 357.17 o 11 7 0 17146.19 12409.08 849.71 o 0 8 0 69374.70 69730.05 7195.55 o 2 8 0 1158.36 1063.73 202.73 o 4 8 0 42.14 112.04 230.95 o 6 8 0 652.62 841.71 322.95 o 8 8 0 11062.20 11253.43 564.44 o 10 8 0 1388.48 1181.44 703.15 o 1 9 0 283.27 251.70 226.84 o 3 9 0 779.51 1254.19 320.55 o 5 9 0 3794.92 4415.99 334.01 o 7 9 0 3457.04 4200.62 445.28 o 9 9 0 7025.53 7447.12 769.48 o 0 10 0 3499.78 4131.59 456.44 o 2 10 0 672.44 964.36 394.19 o 4 10 0 611.49 549.26 335.90 o 6 10 0 372.59 482.95 354.98 o 8 10 0 514.22 474.66 332.82 o 1 11 0 6379.51 6887.28 393.02 o 3 11 0 25803.13 28739.21 988.42 o 5 11 0 9543.91 9624.20 392.37 o 7 11 0 218.10 157.66 413.60 o 0 12 0 6486.79 7663.73 634.14 o 2 12 0 126.68 543.79 377.94 o 4 12 0 69.51 195.91 376.23 o 6 12 0 79.88 404.23 489.53 o 8 12 0 3505.58 1380.25 800.06 o 1 13 0 1121.35 1546.61 473.82 o 3 13 0 372.94 29.00 348.83 o 5 13 0 195.54 170.09 494.09 o 0 14 0 71621.59 62392.90 1051.45 o 2 14 0 2526.15 2257.59 503.19 o 4 14 0 2775.12 2586.21 541.83 o 1 15 0 387.47 643.49 522.43 o 2 0 1 91.01 474.92 363.45 o 4 0 1 10653.33 11207.20 378.67 o 6 0 1 133295.08 136812.23 4500.30 o 8 0 1 34.58 294.30 222.69 o 10 0 1 9715.41 10318.71 611.51 o 12 0 1 7231.92 5362.01 552.06 o -11 1 1 7425.36 7142.44 383.37 o -9 1 1 1292.42 1416.59 313.10 o -7 1 1 8554.66 8418.25 330.67 o -5 1 1 48258.97 48164.55 1776.20 o -3 1 1 3087.30 3400.81 269.45 o 3 1 1 2825.27 2899.61 248.74 o 5 1 1 49173.15 48557.59 1341.28 o 7 1 1 8970.48 8935.13 274.07 o 9 1 1 1111.70 1283.00 290.46 o 11 1 1 7708.02 7771.48 363.04 o -12 2 1 1281.30 1036.97 509.61 o -10 2 1 1306.13 1131.31 312.93 o -8 2 1 30714.68 32822.00 1637.00 o -6 2 1 5356.74 5086.52 256.45 o -4 2 1 3744.13 4238.35 264.33 o -2 2 1 30635.84 33227.56 1199.75 o 0 2 1 25940.74 22816.46 694.44 o 2 2 1 30876.76 31913.43 1164.81 o 4 2 1 3544.88 4067.64 236.53 o 6 2 1 5444.18 5427.85 246.49 o 8 2 1 30810.63 30859.88 2142.44 o 10 2 1 1174.12 1313.29 330.32 o 12 2 1 1323.42 1427.86 418.20 o -11 3 1 8794.22 9338.51 975.60 o -9 3 1 6028.45 6413.90 342.06 o -7 3 1 2582.45 2832.20 231.93 o -5 3 1 8210.62 7853.36 259.06 o -3 3 1 122348.66 136692.23 3565.92 o -1 3 1 69183.65 68236.82 1783.93 o 1 3 1 70069.20 64766.84 1568.82 o 3 3 1 123064.98 131265.30 5261.86 o 5 3 1 7440.91 7011.90 248.16 o 7 3 1 1757.22 1809.72 228.55 o 9 3 1 5975.33 6625.98 316.64 o 11 3 1 9527.23 7640.42 454.86 o -12 4 1 668.23 880.85 727.80 o -10 4 1 2921.56 3567.61 381.24 o -8 4 1 14323.67 15094.41 533.47 o -6 4 1 581.95 726.31 249.10 o -4 4 1 20226.95 21199.62 708.59 o -2 4 1 3462.69 3396.26 286.87 o 0 4 1 3785.94 4482.92 267.43 o 2 4 1 3192.46 3092.34 295.08 o 4 4 1 19759.06 19961.95 723.66 o 6 4 1 653.41 612.99 231.91 o 8 4 1 14946.22 15890.75 379.33 o 10 4 1 3054.75 3716.63 359.74 o 12 4 1 736.23 505.53 511.25 o -11 5 1 412.44 689.64 397.24 o -9 5 1 5069.27 5513.13 321.81 o -7 5 1 5366.11 5888.74 269.61 o -5 5 1 3924.78 3740.42 248.93 o -3 5 1 113135.98 113633.91 5747.48 o -1 5 1 169.57 276.48 189.46 o 1 5 1 69.47 -14.30 226.10 o 3 5 1 113266.86 110460.01 6134.72 o 5 5 1 3336.18 2986.14 319.02 o 7 5 1 5271.06 5225.40 487.93 o 9 5 1 4842.20 5069.41 361.00 o 11 5 1 681.18 1040.90 682.08 o -10 6 1 5828.27 5995.95 539.32 o -8 6 1 4019.74 4400.30 296.16 o -6 6 1 26137.43 24492.67 2363.13 o -4 6 1 790.98 1019.43 212.10 o -2 6 1 20057.22 18499.57 952.88 o 0 6 1 65357.72 65665.88 3109.95 o 2 6 1 21856.97 20264.06 729.12 o 4 6 1 818.45 800.10 216.45 o 6 6 1 26388.26 25201.65 2445.72 o 8 6 1 4285.42 4684.18 416.84 o 10 6 1 5436.54 5354.36 369.29 o -11 7 1 1144.25 481.44 755.82 o -9 7 1 1471.16 1733.40 371.32 o -7 7 1 47.25 407.81 314.10 o -5 7 1 9059.79 8992.53 764.32 o -3 7 1 3310.57 3391.86 231.74 o -1 7 1 1233.94 1391.08 226.69 o 1 7 1 1269.30 1344.13 234.40 o 3 7 1 3105.28 2875.43 243.04 o 5 7 1 9004.25 9335.96 945.85 o 7 7 1 39.19 17.90 279.96 o 9 7 1 1268.23 1336.29 394.38 o 11 7 1 1072.40 871.41 745.65 o -10 8 1 1122.05 353.78 720.26 o -8 8 1 3882.46 3662.93 371.85 o -6 8 1 7920.00 8029.99 392.34 o -4 8 1 16715.45 17173.27 1695.83 o -2 8 1 26939.86 26598.48 1355.93 o 0 8 1 48864.32 47007.90 2928.24 o 2 8 1 28840.17 27430.14 1982.20 o 4 8 1 17122.13 17555.87 1489.29 o 6 8 1 8076.23 8256.64 315.12 o 8 8 1 3914.33 3256.29 331.85 o 10 8 1 755.34 699.92 547.13 o -9 9 1 510.68 614.71 403.37 o -7 9 1 2612.25 2863.55 311.29 o -5 9 1 1331.81 1441.59 324.97 o -3 9 1 22663.36 24533.11 918.99 o -1 9 1 426.30 431.93 263.23 o 1 9 1 343.56 426.54 310.42 o 3 9 1 22371.04 22729.39 966.04 o 5 9 1 1410.60 1258.04 325.56 o 7 9 1 2657.27 2833.32 356.96 o 9 9 1 530.51 484.96 548.56 o -8 10 1 3467.43 3547.38 400.96 o -6 10 1 1244.70 1754.02 361.95 o -4 10 1 1327.24 1267.77 332.07 o -2 10 1 6657.19 7062.28 321.20 o 0 10 1 4766.07 5263.74 278.63 o 2 10 1 6593.30 6915.43 372.75 o 4 10 1 1481.14 1524.08 333.28 o 6 10 1 1322.91 1539.72 368.79 o 8 10 1 3448.41 3187.47 432.42 o -7 11 1 658.49 852.08 394.40 o -5 11 1 2336.58 2706.23 357.83 o -3 11 1 26217.79 29093.57 829.37 o -1 11 1 1969.90 1998.75 349.76 o 1 11 1 1850.92 1935.13 344.42 o 3 11 1 25794.78 28756.58 526.28 o 5 11 1 1985.58 1596.77 365.02 o 7 11 1 853.35 1361.00 414.63 o -8 12 1 18028.08 9710.52 856.17 o -6 12 1 264.17 96.67 404.37 o -4 12 1 1524.86 2098.27 500.70 o -2 12 1 6394.19 6968.20 341.79 o 0 12 1 160.94 643.05 430.78 o 2 12 1 6625.12 7271.38 459.21 o 4 12 1 1911.13 2355.62 467.38 o 6 12 1 207.45 477.64 387.78 o 8 12 1 18105.82 9564.69 867.03 o -5 13 1 3855.42 2729.11 512.90 o -3 13 1 522.61 406.67 381.43 o -1 13 1 83.44 265.93 471.53 o 1 13 1 59.24 591.76 456.24 o 3 13 1 594.90 794.75 413.69 o 5 13 1 4022.92 3467.91 429.85 o -4 14 1 626.01 1124.70 530.99 o -2 14 1 779.05 407.03 492.52 o 0 14 1 596.96 973.45 497.51 o 2 14 1 365.55 636.94 410.47 o 4 14 1 731.69 623.76 507.43 o -1 15 1 1578.81 1060.49 450.41 o 1 15 1 1534.21 1237.83 539.43 o 2 0 2 11138.27 13020.60 443.36 o 4 0 2 5335.34 4506.58 271.83 o 6 0 2 47069.78 47628.09 1468.12 o 8 0 2 7511.42 7804.91 354.99 o 10 0 2 1740.64 1966.32 303.00 o 12 0 2 700.38 309.28 438.16 o -11 1 2 2493.23 2812.20 333.66 o -9 1 2 153.05 123.27 282.81 o -7 1 2 6284.93 6349.18 275.23 o -5 1 2 33661.52 34732.79 1161.95 o -3 1 2 26804.89 24504.50 995.17 o -1 1 2 2787.43 2810.90 635.91 o 1 1 2 2477.72 2527.85 434.54 o 3 1 2 25943.46 23199.43 971.93 o 5 1 2 35511.91 36449.14 683.15 o 7 1 2 6706.04 6949.30 236.73 o 9 1 2 237.45 290.83 287.76 o 11 1 2 2683.43 2649.29 343.25 o -12 2 2 2323.85 1553.10 416.08 o -10 2 2 5321.59 5792.89 438.80 o -8 2 2 6784.52 7165.64 392.27 o -6 2 2 9982.74 10428.35 284.94 o -4 2 2 11365.31 11675.05 436.61 o -2 2 2 214561.78 243518.83 7775.52 o 0 2 2 1943.37 1396.36 301.05 o 2 2 2 214298.22 233743.59 12446.07 o 4 2 2 12404.24 12588.60 432.26 o 6 2 2 8062.85 8128.75 261.04 o 8 2 2 6649.74 6559.98 382.83 o 10 2 2 5909.18 6733.31 343.24 o 12 2 2 2693.19 1921.14 364.85 o -11 3 2 1729.59 1628.88 369.77 o -9 3 2 3533.05 3895.25 463.37 o -7 3 2 4761.98 4867.06 253.52 o -5 3 2 13504.50 12916.35 277.08 o -3 3 2 13083.80 14314.80 506.62 o -1 3 2 16840.96 17634.85 602.97 o 1 3 2 16476.53 17268.61 621.00 o 3 3 2 13620.47 14339.66 659.69 o 5 3 2 14245.17 13293.11 348.12 o 7 3 2 5077.73 5664.37 280.31 o 9 3 2 3270.81 3574.01 301.19 o 11 3 2 1788.48 1596.63 391.25 o -12 4 2 118.94 290.19 518.16 o -10 4 2 7880.06 8745.05 616.12 o -8 4 2 17122.04 16921.01 795.82 o -6 4 2 2596.68 3086.56 232.30 o -4 4 2 15416.34 17071.93 617.71 o -2 4 2 17357.49 17404.54 719.41 o 0 4 2 5772.27 5251.74 238.87 o 2 4 2 17198.02 17165.41 863.08 o 4 4 2 15769.44 16063.43 767.00 o 6 4 2 3197.78 3404.24 256.66 o 8 4 2 17410.25 18162.80 1019.71 o 10 4 2 7815.14 7738.85 356.13 o 12 4 2 170.10 -177.80 720.10 o -11 5 2 277.69 445.20 425.70 o -9 5 2 2110.04 2212.51 333.99 o -7 5 2 19622.21 20559.85 844.18 o -5 5 2 5879.76 5859.03 270.57 o -3 5 2 132735.59 135334.45 5479.76 o -1 5 2 533.58 709.86 237.44 o 1 5 2 1142.47 1111.94 211.56 o 3 5 2 134025.23 133297.00 6599.94 o 5 5 2 4447.41 3909.56 352.36 o 7 5 2 19426.34 19269.87 1479.04 o 9 5 2 2273.89 2416.41 483.44 o 11 5 2 839.06 1051.80 481.69 o -12 6 2 410.42 -26.04 744.90 o -10 6 2 6904.26 7116.14 601.30 o -8 6 2 1783.22 2393.75 466.58 o -6 6 2 12587.04 12587.64 1101.13 o -4 6 2 2656.57 2799.68 239.25 o -2 6 2 18567.48 16802.24 831.08 o 0 6 2 61283.87 64910.83 2589.41 o 2 6 2 18915.97 16672.23 793.40 o 4 6 2 2448.54 1868.24 306.73 o 6 6 2 12903.12 13582.06 739.28 o 8 6 2 1708.60 1853.30 329.88 o 10 6 2 7098.42 7136.31 412.40 o -11 7 2 1361.80 1222.88 865.11 o -9 7 2 352.55 811.74 371.08 o -7 7 2 3759.04 3960.07 334.29 o -5 7 2 51047.84 48658.68 4459.11 o -3 7 2 2154.62 1990.06 207.11 o -1 7 2 717.23 571.95 225.57 o 1 7 2 607.06 386.04 289.94 o 3 7 2 2223.65 2007.49 236.42 o 5 7 2 52184.06 51600.69 4547.94 o 7 7 2 3882.63 3895.22 334.03 o 9 7 2 149.39 582.06 361.98 o 11 7 2 1349.57 921.00 758.40 o -10 8 2 585.16 566.06 498.00 o -8 8 2 1499.34 1456.21 359.10 o -6 8 2 8044.73 8305.62 397.26 o -4 8 2 5287.21 5355.56 433.14 o 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6353.23 449.52 o 5 11 2 4802.42 5075.01 461.18 o 7 11 2 298.67 -117.76 401.11 o -6 12 2 103.54 376.15 346.15 o -4 12 2 8217.26 9191.33 585.90 o -2 12 2 24957.77 28130.38 628.23 o 0 12 2 7948.03 8946.94 514.44 o 2 12 2 24126.54 27638.70 1785.86 o 4 12 2 8039.54 8363.88 941.63 o 6 12 2 106.73 -192.40 675.00 o 8 12 2 2182.93 1303.61 806.81 o -5 13 2 5539.59 4251.57 394.79 o -3 13 2 2270.03 2485.36 530.25 o -1 13 2 1718.80 1523.69 465.06 o 1 13 2 1772.18 1900.53 397.26 o 3 13 2 2104.70 2430.19 397.92 o 5 13 2 5281.95 6088.89 514.41 o -4 14 2 645.37 960.23 730.33 o -2 14 2 2472.89 2175.30 492.32 o 0 14 2 8690.41 8343.15 513.84 o 2 14 2 2588.56 2825.26 513.26 o 4 14 2 506.47 406.48 528.50 o -1 15 2 445.80 128.63 531.48 o 1 15 2 430.19 -193.09 540.85 o 2 0 3 550.30 327.00 283.22 o 4 0 3 914.09 1192.98 250.72 o 6 0 3 17302.84 17646.30 557.56 o 8 0 3 348.32 546.07 244.27 o 10 0 3 8781.26 10219.04 541.36 o 12 0 3 327.04 196.16 408.15 o -11 1 3 5452.70 5205.21 433.54 o -9 1 3 1491.08 1994.79 289.20 o -7 1 3 23114.23 23019.89 759.76 o -5 1 3 7627.83 7368.56 258.17 o -3 1 3 48127.43 45036.66 1216.14 o -1 1 3 26693.17 25993.14 987.30 o 1 1 3 24525.75 23530.61 775.15 o 3 1 3 45846.24 41491.71 1122.45 o 5 1 3 8033.26 7564.30 277.16 o 7 1 3 23482.61 22998.58 1297.43 o 9 1 3 1297.94 1392.46 288.91 o 11 1 3 5511.98 6228.10 401.61 o -12 2 3 2169.09 2067.68 455.09 o -10 2 3 454.17 347.06 297.51 o -8 2 3 34017.86 35790.09 1482.82 o -6 2 3 2110.22 2340.63 249.77 o -4 2 3 7829.93 8874.55 292.21 o -2 2 3 99961.99 108875.84 3871.34 o 0 2 3 456.70 263.38 274.18 o 2 2 3 100213.31 106174.88 5664.42 o 4 2 3 7902.11 8682.43 390.40 o 6 2 3 1454.60 1841.31 216.15 o 8 2 3 32908.20 34037.86 1427.50 o 10 2 3 259.62 561.11 310.15 o 12 2 3 2396.65 2223.28 417.39 o -11 3 3 111.12 322.04 342.97 o -9 3 3 5806.58 6118.18 342.78 o -7 3 3 240.10 308.73 206.28 o -5 3 3 15156.90 14241.36 401.27 o -3 3 3 2727.89 2957.59 183.58 o -1 3 3 7543.02 7716.15 250.22 o 1 3 3 7993.99 8071.13 322.47 o 3 3 3 2541.77 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