#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018120.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_2018120_Fobs loop_ _publ_author_name 'Grigoriev, Mikhail S.' 'Fedosseev, Alexandre M.' _publ_section_title ; Sodium tris(acetato-\k^2^O,O')dioxidoamericate(VI) and guanidinium tris(cyclopropanecarboxylato-\k^2^O,O')dioxidoamericate(VI) ; _journal_coeditor_code YF3001 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m205 _journal_page_last m207 _journal_volume 67 _journal_year 2011 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.5967 _cell_length_b 10.5967 _cell_length_c 10.5967 _exptl_crystal_F_000 859.86 _reflns_d_resolution_high 0.7112 _[local]_cod_data_source_file yf3001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FF in P2(1)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+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 -1 1 2 21209.31 23044.48 220.72 o 1 1 2 19831.90 21657.31 266.19 o -2 2 2 17860.50 18010.42 576.39 o -1 2 2 33548.65 35889.17 348.39 o 0 2 2 11346.89 11938.75 169.24 o 1 2 2 34387.11 36430.93 380.74 o 2 2 2 15892.20 15665.08 419.24 o 1 0 3 3413.69 3827.94 115.14 o 2 0 3 34121.97 34934.74 339.92 o -2 1 3 25196.96 26121.64 253.79 o -1 1 3 8249.16 8901.50 148.98 o 0 1 3 37615.64 39263.68 398.39 o 1 1 3 8759.82 9440.18 181.18 o 2 1 3 23628.33 24371.70 316.85 o -2 2 3 28183.28 29158.33 326.24 o -1 2 3 49564.54 51236.33 477.95 o 0 2 3 100.54 86.30 95.47 o 1 2 3 48579.95 50692.77 528.59 o 2 2 3 28055.72 29457.28 378.89 o -3 3 3 72750.19 71976.77 1295.49 o -2 3 3 2909.45 2882.83 131.17 o -1 3 3 14844.00 15178.80 216.14 o 0 3 3 740.15 570.55 93.07 o 1 3 3 15918.08 16752.17 255.38 o 2 3 3 3324.21 3611.22 175.06 o 3 3 3 72298.38 73938.52 1640.69 o 0 0 4 758.50 653.87 165.47 o 1 0 4 44867.22 44826.16 443.55 o 2 0 4 147.73 123.20 105.89 o 3 0 4 2343.10 2447.37 119.62 o -3 1 4 60230.06 60546.56 542.23 o -2 1 4 4389.38 4624.01 121.96 o -1 1 4 5614.09 6136.69 145.36 o 0 1 4 15383.66 15725.05 240.63 o 1 1 4 5996.69 6317.14 156.10 o 2 1 4 4570.92 4731.16 149.80 o 3 1 4 58183.20 59676.66 663.56 o -3 2 4 4898.81 5003.78 164.24 o -2 2 4 17606.71 18026.55 247.29 o -1 2 4 23615.79 24457.29 283.36 o 0 2 4 1608.85 1890.16 111.96 o 1 2 4 22784.11 23492.79 304.35 o 2 2 4 18378.73 18099.73 285.88 o 3 2 4 5412.28 5392.71 173.46 o -3 3 4 6723.06 6737.58 190.24 o -2 3 4 33455.09 34245.64 452.89 o -1 3 4 11501.81 12086.33 199.93 o 0 3 4 68468.34 68060.08 688.35 o 1 3 4 11215.09 11629.40 314.58 o 2 3 4 34725.42 35024.18 459.96 o 3 3 4 7044.85 7310.74 246.27 o -4 4 4 32672.86 31922.94 748.51 o -3 4 4 2909.47 3322.43 277.09 o -2 4 4 46061.15 46246.30 518.65 o -1 4 4 5670.01 6221.80 152.99 o 0 4 4 1399.06 1518.82 123.16 o 1 4 4 5979.56 6099.60 197.97 o 2 4 4 46501.46 45088.55 621.48 o 3 4 4 2539.48 2488.69 205.95 o 4 4 4 33733.50 31392.78 1001.73 o 1 0 5 1224.26 1212.94 129.28 o 2 0 5 29225.08 28711.01 371.39 o 3 0 5 14264.77 13697.20 236.47 o 4 0 5 28233.56 27323.29 356.34 o -4 1 5 4804.81 5062.36 151.35 o -3 1 5 5088.13 5166.49 152.79 o -2 1 5 19849.92 19561.64 276.71 o -1 1 5 18472.36 19484.14 433.13 o 0 1 5 37932.13 38176.30 403.88 o 1 1 5 18773.77 17783.74 288.44 o 2 1 5 20252.85 20173.10 291.00 o 3 1 5 5535.61 5400.60 180.50 o 4 1 5 4929.18 4934.10 191.84 o -4 2 5 13382.37 13237.29 263.30 o -3 2 5 11709.13 11897.65 248.34 o -2 2 5 9416.34 9100.45 178.34 o -1 2 5 18308.44 18094.81 250.34 o 0 2 5 37501.61 39088.72 444.02 o 1 2 5 18800.53 18544.96 293.84 o 2 2 5 8911.50 8673.71 222.45 o 3 2 5 11146.27 11089.76 266.16 o 4 2 5 13058.15 12290.21 278.78 o -4 3 5 12780.26 12548.34 256.64 o -3 3 5 29585.21 29081.37 405.75 o -2 3 5 16492.25 16321.18 267.49 o -1 3 5 7232.74 7094.31 173.12 o 0 3 5 9500.74 9609.41 197.36 o 1 3 5 7478.02 7725.16 191.03 o 2 3 5 16193.08 15639.67 291.40 o 3 3 5 28722.69 28079.91 436.47 o 4 3 5 11866.34 11452.37 323.62 o -4 4 5 1333.73 1459.53 238.61 o -3 4 5 257.56 -24.28 163.76 o -2 4 5 5344.25 5311.97 190.76 o -1 4 5 34451.55 34960.88 402.97 o 0 4 5 17581.55 16887.80 292.36 o 1 4 5 34380.63 34249.05 491.72 o 2 4 5 5885.48 5637.00 207.02 o 3 4 5 190.61 83.08 149.13 o 4 4 5 1129.28 1485.46 198.24 o -5 5 5 9900.21 9581.96 621.33 o -4 5 5 8496.06 8405.89 267.90 o -3 5 5 18974.10 18454.97 403.16 o -2 5 5 9461.81 9642.83 248.26 o -1 5 5 6494.14 6372.41 204.34 o 0 5 5 18453.16 18149.25 295.67 o 1 5 5 6512.92 6519.75 242.33 o 2 5 5 9659.19 9589.31 293.36 o 3 5 5 19845.69 19109.01 382.60 o 4 5 5 8549.70 8547.56 346.40 o 5 5 5 11352.84 11879.94 780.17 o 0 0 6 30413.20 28657.11 533.14 o 1 0 6 7502.34 7460.42 193.56 o 2 0 6 29167.61 28521.20 379.68 o 3 0 6 4.35 -53.04 141.01 o 4 0 6 88.44 198.36 142.63 o 5 0 6 6715.16 6678.43 222.91 o -5 1 6 10193.35 9432.03 251.91 o -4 1 6 26715.95 26955.63 342.24 o -3 1 6 13122.33 13175.85 249.23 o -2 1 6 18906.20 18817.45 283.61 o -1 1 6 8713.92 9020.56 208.99 o 0 1 6 303.93 441.14 136.00 o 1 1 6 8046.91 8259.17 226.82 o 2 1 6 19680.15 19154.31 330.84 o 3 1 6 14026.66 13968.92 292.49 o 4 1 6 26333.86 26160.11 424.34 o 5 1 6 9966.16 9483.17 275.25 o -5 2 6 15547.36 15001.50 310.13 o -4 2 6 6040.20 5997.48 215.50 o -3 2 6 15981.31 15872.41 334.74 o -2 2 6 10539.24 10596.87 218.46 o -1 2 6 11617.17 11933.39 226.22 o 0 2 6 21775.46 21292.63 312.47 o 1 2 6 11359.60 11152.93 249.36 o 2 2 6 10691.27 11015.11 244.44 o 3 2 6 15366.13 15238.08 328.30 o 4 2 6 6369.70 5897.97 239.44 o 5 2 6 15345.52 14696.27 346.62 o -5 3 6 12486.23 12462.50 287.63 o -4 3 6 3161.29 3209.77 183.86 o -3 3 6 2042.83 2057.70 172.75 o -2 3 6 8214.19 8203.45 212.01 o -1 3 6 27967.75 27953.91 367.45 o 0 3 6 19889.23 19981.08 317.20 o 1 3 6 28899.45 28614.25 387.22 o 2 3 6 8047.54 8139.76 232.62 o 3 3 6 2128.26 2437.45 198.46 o 4 3 6 2691.20 2448.90 205.60 o 5 3 6 13023.21 11892.75 345.25 o -5 4 6 21616.51 21503.79 533.91 o -4 4 6 8120.14 7842.81 267.16 o -3 4 6 27969.57 27539.12 434.69 o -2 4 6 4003.82 4384.38 164.70 o -1 4 6 9938.11 10174.14 235.16 o 0 4 6 334.91 380.37 155.80 o 1 4 6 9454.29 10043.50 237.57 o 2 4 6 4270.71 4288.42 210.02 o 3 4 6 27686.67 26811.39 422.67 o 4 4 6 8178.13 7805.62 246.52 o 5 4 6 21092.24 21314.12 424.61 o -5 5 6 4409.66 4842.39 322.32 o -4 5 6 12871.90 12732.53 411.80 o -3 5 6 2603.66 2686.37 214.97 o -2 5 6 8780.25 9153.74 262.45 o -1 5 6 22376.88 22076.50 367.03 o 0 5 6 8465.83 8511.20 238.63 o 1 5 6 22332.89 22068.15 450.68 o 2 5 6 8670.87 8906.75 288.40 o 3 5 6 2706.20 2679.07 219.43 o 4 5 6 12682.42 12257.45 308.22 o 5 5 6 4335.68 4175.28 324.08 o -6 6 6 6252.26 6433.99 700.44 o -5 6 6 6500.78 6629.05 391.08 o -4 6 6 4119.23 4175.55 340.81 o -3 6 6 3329.22 3051.68 300.37 o -2 6 6 10287.18 10515.32 293.98 o -1 6 6 7320.56 7811.84 278.24 o 0 6 6 28337.84 27618.43 453.65 o 1 6 6 7647.33 7827.29 289.88 o 2 6 6 9773.24 9932.36 325.04 o 3 6 6 3740.02 3924.96 228.57 o 4 6 6 4021.82 3784.76 289.48 o 5 6 6 6658.57 6629.04 369.29 o 6 6 6 5709.95 5875.44 603.37 o 1 0 7 8380.33 8227.19 245.55 o 2 0 7 1306.08 1409.28 168.34 o 3 0 7 54048.53 51630.21 621.20 o 4 0 7 1167.47 1351.20 187.29 o 5 0 7 22131.37 21404.30 411.43 o 6 0 7 64.31 539.37 205.29 o -6 1 7 1593.16 1830.34 223.36 o -5 1 7 12457.35 12224.84 295.27 o -4 1 7 9416.01 9487.58 227.41 o -3 1 7 1303.85 1172.41 151.28 o -2 1 7 6230.34 6314.35 198.36 o -1 1 7 29957.85 29144.34 393.90 o 0 1 7 168.32 228.02 161.55 o 1 1 7 30151.12 29578.53 432.93 o 2 1 7 5280.85 5358.38 222.65 o 3 1 7 1299.74 1221.31 169.80 o 4 1 7 9234.11 8982.74 282.48 o 5 1 7 12347.70 12243.87 322.72 o 6 1 7 1691.81 1414.91 229.87 o -6 2 7 14060.30 14461.87 393.38 o -5 2 7 10018.18 10254.47 289.48 o -4 2 7 377.94 433.58 181.87 o -3 2 7 17675.65 17138.15 297.47 o -2 2 7 10860.82 10715.49 231.84 o -1 2 7 4318.74 4429.13 190.98 o 0 2 7 28489.46 28599.31 402.62 o 1 2 7 4014.54 4107.16 209.65 o 2 2 7 10344.94 9880.55 267.21 o 3 2 7 18358.36 17970.25 351.90 o 4 2 7 532.12 254.81 222.46 o 5 2 7 8792.89 8553.96 315.53 o 6 2 7 14420.20 14145.54 355.57 o -6 3 7 9361.81 9799.67 301.62 o -5 3 7 1016.66 747.32 192.73 o -4 3 7 31606.89 30787.12 457.71 o -3 3 7 186.47 397.12 161.49 o -2 3 7 19565.54 19380.14 306.96 o -1 3 7 1504.45 1673.72 155.91 o 0 3 7 1759.64 1477.02 160.50 o 1 3 7 1694.02 1719.38 185.27 o 2 3 7 19806.74 19174.68 357.23 o 3 3 7 135.58 339.66 192.80 o 4 3 7 31961.24 31750.27 578.29 o 5 3 7 1004.19 996.40 241.96 o 6 3 7 8709.57 9120.99 375.99 o -6 4 7 20967.21 19595.73 521.19 o -5 4 7 1175.62 1234.77 291.31 o -4 4 7 484.81 594.59 208.90 o -3 4 7 1416.24 1432.88 176.26 o -2 4 7 15552.80 15432.26 288.49 o -1 4 7 311.72 224.75 146.64 o 0 4 7 48083.87 46322.04 601.92 o 1 4 7 315.87 179.97 139.38 o 2 4 7 15377.57 15100.61 336.38 o 3 4 7 1624.88 1397.43 197.73 o 4 4 7 710.34 717.69 211.29 o 5 4 7 997.95 1016.70 210.76 o 6 4 7 20974.28 20209.90 495.18 o -6 5 7 3334.88 3682.31 349.98 o -5 5 7 4488.52 4726.17 363.35 o -4 5 7 19941.93 19248.30 417.32 o -3 5 7 293.21 230.95 204.83 o -2 5 7 17796.16 16134.33 376.78 o -1 5 7 11312.21 11747.14 318.20 o 0 5 7 1176.19 993.44 186.00 o 1 5 7 11154.95 10606.60 312.17 o 2 5 7 17042.90 16168.76 384.20 o 3 5 7 275.75 400.62 201.80 o 4 5 7 20247.26 18971.79 423.65 o 5 5 7 4359.83 4783.94 372.15 o 6 5 7 3669.17 4013.61 332.99 o -6 6 7 6415.19 6109.19 443.39 o -5 6 7 9927.63 9659.76 470.92 o -4 6 7 343.57 383.64 337.95 o -3 6 7 23486.05 23370.86 510.32 o -2 6 7 2168.18 2611.28 235.17 o -1 6 7 5002.84 5076.46 267.65 o 0 6 7 10541.97 9754.04 303.22 o 1 6 7 4991.71 4936.29 271.85 o 2 6 7 2087.93 2420.68 259.88 o 3 6 7 24340.28 23613.67 477.33 o 4 6 7 466.53 367.01 258.36 o 5 6 7 10132.76 10195.31 429.05 o 6 6 7 6388.65 6272.80 368.08 o -7 7 7 21435.04 23009.00 3530.37 o -6 7 7 111.47 -131.67 402.65 o -5 7 7 8076.29 8959.04 499.98 o -4 7 7 371.50 412.00 337.71 o -3 7 7 1711.48 1888.86 321.94 o -2 7 7 639.71 1006.68 287.90 o -1 7 7 24416.83 24475.74 503.37 o 0 7 7 3.59 156.72 221.90 o 1 7 7 24750.85 23459.19 469.63 o 2 7 7 581.62 440.21 231.05 o 3 7 7 1633.22 1438.76 271.71 o 4 7 7 336.52 545.80 267.62 o 5 7 7 7992.97 7799.65 390.47 o 6 7 7 151.94 -29.73 291.59 o 7 7 7 20116.37 18340.58 953.07 o 0 0 8 29146.08 27600.76 590.43 o 1 0 8 6099.91 6046.31 232.49 o 2 0 8 13988.64 13884.09 314.77 o 3 0 8 106.91 179.91 205.55 o 4 0 8 2820.81 2232.01 297.22 o 5 0 8 983.24 669.05 221.31 o 6 0 8 13255.02 13131.28 372.21 o 7 0 8 2688.22 2699.45 296.14 o -7 1 8 2162.75 2278.44 314.43 o -6 1 8 5159.78 5013.72 389.83 o -5 1 8 2144.72 2248.17 226.76 o -4 1 8 31300.56 29898.79 469.97 o -3 1 8 5779.44 5633.25 269.23 o -2 1 8 16973.28 16946.33 309.51 o -1 1 8 6789.60 6379.47 228.23 o 0 1 8 1147.02 600.15 190.32 o 1 1 8 6364.26 6211.08 256.49 o 2 1 8 17258.68 16693.76 374.41 o 3 1 8 5560.67 5300.49 288.79 o 4 1 8 31797.56 30971.48 526.50 o 5 1 8 1820.35 1871.01 250.39 o 6 1 8 5536.34 5480.30 313.18 o 7 1 8 2462.70 2582.76 299.46 o -7 2 8 1688.67 1381.22 305.81 o -6 2 8 10445.94 10161.43 419.34 o -5 2 8 13779.00 13231.99 398.54 o -4 2 8 6867.42 6714.99 371.75 o -3 2 8 17111.56 16775.67 333.62 o -2 2 8 5945.39 5575.60 217.48 o -1 2 8 3809.94 3774.59 200.61 o 0 2 8 9687.61 9310.31 288.05 o 1 2 8 3597.49 3609.94 234.19 o 2 2 8 6554.79 6484.15 269.98 o 3 2 8 17147.71 16922.48 388.31 o 4 2 8 6521.96 6262.44 311.16 o 5 2 8 13714.57 13144.72 369.25 o 6 2 8 10658.06 10463.22 352.28 o 7 2 8 1888.11 1523.74 268.21 o -7 3 8 20302.09 20462.96 616.08 o -6 3 8 4324.49 4235.23 303.45 o -5 3 8 11731.65 11508.69 363.94 o -4 3 8 1341.32 1066.18 217.70 o -3 3 8 2438.70 2252.52 202.20 o -2 3 8 3674.65 3799.89 176.44 o -1 3 8 23093.60 22994.19 400.99 o 0 3 8 2651.12 2555.17 217.71 o 1 3 8 23900.37 23703.76 445.16 o 2 3 8 3644.94 3335.39 234.90 o 3 3 8 2485.17 2558.97 219.24 o 4 3 8 1287.49 1220.13 239.64 o 5 3 8 12305.88 12601.18 381.59 o 6 3 8 4765.92 5447.75 302.38 o 7 3 8 19854.29 20280.70 507.10 o -7 4 8 445.74 541.71 371.38 o -6 4 8 2384.70 2524.58 368.02 o -5 4 8 18687.42 18762.36 503.20 o -4 4 8 2863.00 2100.70 275.57 o -3 4 8 21911.70 21006.89 423.68 o -2 4 8 5512.04 5490.48 226.56 o -1 4 8 6779.32 6955.14 273.07 o 0 4 8 1516.90 1182.83 213.05 o 1 4 8 6558.04 6434.88 265.33 o 2 4 8 5566.17 5626.56 245.89 o 3 4 8 21270.04 20209.88 481.06 o 4 4 8 3087.67 3471.05 250.30 o 5 4 8 17678.76 16825.29 445.66 o 6 4 8 2490.28 2590.86 311.18 o 7 4 8 448.65 784.42 289.41 o -7 5 8 11668.54 11799.83 599.56 o -6 5 8 1720.13 1739.24 365.38 o -5 5 8 5003.69 4863.81 415.54 o -4 5 8 6993.73 7422.56 387.96 o -3 5 8 3786.69 3234.26 333.08 o -2 5 8 6298.78 6424.21 235.96 o -1 5 8 17755.62 17917.41 410.24 o 0 5 8 2064.27 2131.93 216.39 o 1 5 8 17022.56 16223.92 379.33 o 2 5 8 6220.87 6918.28 335.53 o 3 5 8 3864.13 3797.14 257.83 o 4 5 8 7105.10 7279.70 322.92 o 5 5 8 4789.23 4935.63 335.98 o 6 5 8 1912.55 1421.61 301.13 o 7 5 8 11519.41 11479.67 440.37 o -7 6 8 1536.07 999.84 509.18 o -6 6 8 11864.11 12464.71 697.73 o -5 6 8 4662.42 5478.06 454.18 o -4 6 8 842.03 909.36 294.66 o -3 6 8 4450.04 4131.65 377.25 o -2 6 8 13351.76 12677.58 401.38 o -1 6 8 4537.09 4230.40 283.81 o 0 6 8 17276.27 17324.79 401.88 o 1 6 8 4227.89 4386.02 282.27 o 2 6 8 13157.81 12808.76 381.44 o 3 6 8 4550.32 4802.70 297.99 o 4 6 8 705.78 1066.02 286.54 o 5 6 8 4487.64 4364.22 347.37 o 6 6 8 11644.08 11077.78 434.95 o 7 6 8 1373.95 1556.76 316.82 o -7 7 8 207.97 521.93 575.79 o -6 7 8 3182.85 3688.07 493.60 o -5 7 8 1605.50 1738.08 440.89 o -4 7 8 15965.82 16478.59 655.91 o -3 7 8 2251.25 2282.79 356.66 o -2 7 8 13659.09 12896.45 432.73 o -1 7 8 1171.89 1039.06 287.58 o 0 7 8 3.64 88.28 275.66 o 1 7 8 1250.78 1503.41 261.55 o 2 7 8 14120.43 14263.52 411.86 o 3 7 8 1856.30 1772.39 284.94 o 4 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