#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018121.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_2018121_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.927 _cell_angle_gamma 90.000 _cell_length_a 9.5421 _cell_length_b 13.2830 _cell_length_c 14.2737 _exptl_crystal_F_000 1115.86 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file yf3001IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.89 _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+1/2, -z+1/2' '-x, -y, -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 4 0 0 4196.23 3910.75 347.85 o 6 0 0 46385.23 43085.24 2105.43 o 8 0 0 21265.86 21558.75 934.08 o 10 0 0 1575.75 1292.66 535.77 o 12 0 0 14648.68 17005.90 1462.29 o 2 1 0 56340.29 62449.53 999.64 o 3 1 0 11627.32 12133.06 516.74 o 4 1 0 41018.18 40879.65 1642.02 o 5 1 0 3416.19 3475.19 304.22 o 6 1 0 2149.96 2574.99 450.69 o 7 1 0 3072.82 3506.23 453.06 o 8 1 0 19626.06 18908.62 643.52 o 9 1 0 2717.74 2353.50 337.20 o 10 1 0 13902.97 15275.31 639.67 o 11 1 0 1296.97 1991.57 692.96 o 12 1 0 2672.21 2931.83 509.12 o 13 1 0 0.99 -203.23 420.80 o 2 2 0 7349.88 7850.03 233.48 o 3 2 0 162.42 119.87 149.72 o 4 2 0 1528.34 1253.25 201.60 o 5 2 0 28390.49 28030.14 684.16 o 6 2 0 11076.26 10898.08 440.31 o 7 2 0 18647.58 17363.93 586.85 o 8 2 0 13031.90 12806.63 540.07 o 9 2 0 2757.62 2982.80 369.55 o 10 2 0 1153.17 905.44 327.73 o 11 2 0 5767.28 5856.05 653.21 o 12 2 0 4725.30 5339.35 669.13 o 13 2 0 9053.48 11644.43 901.05 o 1 3 0 68.59 89.43 81.03 o 2 3 0 165.98 156.90 112.46 o 3 3 0 91805.95 92463.30 1498.49 o 4 3 0 2154.44 2169.58 227.56 o 5 3 0 29910.65 30181.45 732.74 o 6 3 0 220.59 387.97 224.32 o 7 3 0 2065.68 2326.68 313.49 o 8 3 0 407.18 553.36 277.40 o 9 3 0 20472.10 19896.71 710.12 o 10 3 0 211.79 73.44 315.35 o 11 3 0 9095.11 10509.26 762.64 o 12 3 0 0.61 509.29 675.27 o 13 3 0 206.31 1040.98 741.13 o 0 4 0 34448.03 36573.01 823.54 o 1 4 0 32524.61 33093.73 506.47 o 2 4 0 225.76 95.12 118.29 o 3 4 0 450.87 164.92 165.43 o 4 4 0 873.57 863.98 212.45 o 5 4 0 46485.98 45869.60 901.23 o 6 4 0 8654.44 8439.10 420.43 o 7 4 0 43517.45 42679.17 1026.48 o 8 4 0 2250.94 1873.19 324.60 o 9 4 0 3627.64 3291.23 407.48 o 10 4 0 1.61 -331.28 331.28 o 11 4 0 7365.44 6385.00 655.33 o 12 4 0 1722.60 2868.68 604.37 o 13 4 0 10646.38 9901.04 1885.86 o 1 5 0 5278.29 5381.48 168.08 o 2 5 0 26846.19 26930.39 404.22 o 3 5 0 40466.94 41540.33 740.43 o 4 5 0 27390.01 26711.52 616.56 o 5 5 0 10437.86 10909.40 410.21 o 6 5 0 3937.34 3764.47 302.96 o 7 5 0 3189.07 3212.09 435.11 o 8 5 0 13408.02 13356.33 819.14 o 9 5 0 9730.11 9768.75 546.46 o 10 5 0 9870.14 9766.90 866.65 o 11 5 0 6134.79 6600.93 676.25 o 12 5 0 981.90 1705.76 566.01 o 0 6 0 32497.68 30826.98 665.89 o 1 6 0 4159.22 3988.08 195.46 o 2 6 0 18933.98 18608.53 333.45 o 3 6 0 1165.36 1556.93 168.40 o 4 6 0 7301.95 7281.44 312.64 o 5 6 0 3875.90 3884.63 298.48 o 6 6 0 40355.36 38959.50 869.27 o 7 6 0 5555.00 6162.77 385.40 o 8 6 0 12644.14 11833.49 566.90 o 9 6 0 5.02 143.01 307.13 o 10 6 0 576.71 18.33 332.43 o 11 6 0 676.48 861.40 545.76 o 12 6 0 10058.24 11513.60 1188.24 o 1 7 0 63.69 65.28 158.25 o 2 7 0 34828.93 33205.74 529.72 o 3 7 0 6156.80 6356.94 209.61 o 4 7 0 35423.66 34586.86 713.07 o 5 7 0 2365.37 2117.96 262.29 o 6 7 0 10.79 -224.68 224.68 o 7 7 0 149.98 -139.50 240.84 o 8 7 0 11776.52 11455.96 629.46 o 9 7 0 782.78 1031.34 349.94 o 10 7 0 22333.72 23181.34 1405.84 o 11 7 0 170.32 -25.83 344.12 o 12 7 0 1069.82 1114.92 479.94 o 0 8 0 28406.04 27391.95 807.95 o 1 8 0 16055.00 15294.36 378.68 o 2 8 0 19242.99 18012.53 423.39 o 3 8 0 1145.49 1291.39 154.53 o 4 8 0 5396.70 4912.31 319.47 o 5 8 0 9541.81 9513.72 402.91 o 6 8 0 13596.56 13714.98 544.74 o 7 8 0 7787.33 7971.10 420.86 o 8 8 0 5596.02 5475.87 402.78 o 9 8 0 1062.49 1370.91 340.09 o 10 8 0 306.98 380.84 336.37 o 11 8 0 4193.36 4548.82 481.55 o 12 8 0 5324.54 5956.16 638.09 o 1 9 0 16238.65 15406.97 484.08 o 2 9 0 9279.50 8969.22 305.63 o 3 9 0 45599.69 44467.47 750.05 o 4 9 0 3148.32 3453.79 225.68 o 5 9 0 9549.41 8711.22 330.11 o 6 9 0 64.93 46.14 215.78 o 7 9 0 2673.02 3254.80 337.73 o 8 9 0 1002.76 456.52 289.46 o 9 9 0 15772.88 16678.38 684.79 o 10 9 0 2941.00 3544.34 453.59 o 11 9 0 6254.37 6245.92 531.78 o 0 10 0 174.64 81.02 181.21 o 1 10 0 34050.88 33235.84 655.59 o 2 10 0 888.58 747.93 201.72 o 3 10 0 12.08 8.24 185.49 o 4 10 0 47.69 -48.71 163.62 o 5 10 0 11140.46 11923.89 397.65 o 6 10 0 34.99 247.78 204.36 o 7 10 0 17971.85 19068.69 659.82 o 8 10 0 31.08 183.48 290.83 o 9 10 0 160.41 259.40 334.65 o 10 10 0 106.65 49.42 348.99 o 11 10 0 4423.70 4670.81 537.17 o 1 11 0 11242.97 10542.50 473.07 o 2 11 0 6480.07 6542.01 312.28 o 3 11 0 18528.64 17246.63 459.58 o 4 11 0 7820.78 8214.58 353.16 o 5 11 0 12510.19 12382.23 500.40 o 6 11 0 232.64 140.66 312.56 o 7 11 0 1038.13 787.46 274.58 o 8 11 0 3131.99 3038.08 348.30 o 9 11 0 10966.53 11474.92 538.94 o 10 11 0 3791.79 4506.97 503.41 o 0 12 0 11225.86 10377.16 522.73 o 1 12 0 5411.00 4935.96 315.69 o 2 12 0 6896.77 6417.52 325.65 o 3 12 0 1.64 100.94 205.29 o 4 12 0 2799.24 2772.67 276.56 o 5 12 0 1791.59 2184.43 327.36 o 6 12 0 10831.13 10872.79 518.44 o 7 12 0 5898.50 5711.30 439.64 o 8 12 0 5045.25 5908.71 475.83 o 9 12 0 196.78 255.72 338.22 o 10 12 0 216.56 128.49 399.33 o 1 13 0 3.73 -204.16 204.16 o 2 13 0 12785.40 13029.64 439.07 o 3 13 0 220.97 -61.76 219.96 o 4 13 0 23810.40 22139.77 574.10 o 5 13 0 204.52 9.25 278.58 o 6 13 0 590.53 241.77 295.82 o 7 13 0 24.49 41.03 365.63 o 8 13 0 7229.16 7513.15 526.10 o 9 13 0 31.09 208.69 351.90 o 0 14 0 15672.92 14494.83 660.50 o 1 14 0 1028.19 737.23 238.13 o 2 14 0 4153.49 4014.46 322.31 o 3 14 0 451.72 438.98 247.05 o 4 14 0 2669.38 2884.01 314.80 o 5 14 0 1393.14 1462.25 333.95 o 6 14 0 14085.34 14922.91 776.18 o 7 14 0 2712.35 2610.77 461.27 o 8 14 0 4027.33 4248.99 449.50 o 1 15 0 6369.51 6471.28 366.08 o 2 15 0 4345.40 4654.90 349.98 o 3 15 0 7264.71 7916.26 421.54 o 4 15 0 7037.62 7904.06 424.27 o 5 15 0 5323.58 4394.10 430.32 o 6 15 0 94.86 -13.15 321.53 o 7 15 0 1106.07 1460.38 377.66 o 0 16 0 512.92 -278.06 336.20 o 1 16 0 13064.99 13380.92 484.90 o 2 16 0 367.53 455.26 262.73 o 3 16 0 1.67 -202.94 262.79 o 4 16 0 18.12 -149.33 290.20 o 5 16 0 7665.41 8127.91 544.13 o 6 16 0 641.38 647.63 363.99 o 1 17 0 2767.06 3009.79 319.18 o 2 17 0 173.70 -257.45 257.45 o 3 17 0 12109.79 13338.53 549.52 o 4 17 0 371.14 -59.60 308.03 o 5 17 0 3337.82 3351.90 515.14 o 0 18 0 5152.27 5962.45 557.40 o 1 18 0 4517.35 4592.54 370.60 o 2 18 0 2895.20 3268.41 366.51 o 3 18 0 213.63 -119.73 326.85 o -13 0 1 1792.49 2560.67 760.39 o -11 0 1 3066.82 3949.82 704.99 o -9 0 1 24738.54 24522.87 1695.15 o -7 0 1 5531.92 5912.57 613.85 o -5 0 1 10737.99 10622.67 1202.61 o -3 0 1 64529.30 66995.00 1729.79 o 3 0 1 64197.50 68074.97 1965.88 o 5 0 1 30005.88 29992.84 946.13 o 7 0 1 1181.04 1159.18 331.02 o 9 0 1 36448.66 36174.20 2150.37 o 11 0 1 7744.14 8790.38 1209.69 o 13 0 1 619.46 -244.34 997.96 o -13 1 1 9934.48 9831.15 729.65 o -12 1 1 4558.03 5677.65 821.93 o -11 1 1 10645.63 10915.59 778.13 o -10 1 1 968.58 50.17 317.03 o -9 1 1 170.52 297.94 292.70 o -8 1 1 75.08 197.74 268.57 o -7 1 1 20478.66 20586.75 739.98 o -6 1 1 5559.61 5185.43 523.74 o -5 1 1 37882.77 38077.11 833.37 o -4 1 1 11735.68 11595.40 614.87 o -3 1 1 2745.43 2711.52 197.28 o -2 1 1 1310.99 1520.76 123.49 o 2 1 1 18473.78 19602.65 431.69 o 3 1 1 10643.29 11639.43 360.46 o 4 1 1 2890.47 2823.44 250.37 o 5 1 1 14362.37 14688.44 531.24 o 6 1 1 4996.42 5401.66 375.19 o 7 1 1 21045.26 20148.62 612.32 o 8 1 1 8518.71 8620.84 436.17 o 9 1 1 3846.85 3546.47 355.84 o 10 1 1 88.68 544.96 392.29 o 11 1 1 2884.63 2605.93 430.85 o 12 1 1 2487.46 2275.11 469.18 o 13 1 1 12751.03 11600.31 1160.69 o -13 2 1 1203.80 1202.84 485.37 o -12 2 1 581.33 595.95 502.72 o -11 2 1 958.95 204.59 427.66 o -10 2 1 6074.48 6319.02 490.19 o -9 2 1 15231.88 14900.80 722.88 o -8 2 1 33005.69 31535.30 859.23 o -7 2 1 1474.99 2048.24 372.86 o -6 2 1 74.06 -72.98 215.62 o -5 2 1 2972.56 2880.72 258.70 o -4 2 1 34408.20 34763.41 763.27 o -3 2 1 13820.66 13415.75 428.59 o -2 2 1 103086.63 111578.66 1458.65 o 2 2 1 17144.01 17680.95 315.54 o 3 2 1 6820.61 6235.20 238.41 o 4 2 1 49529.12 49018.93 980.58 o 5 2 1 14595.29 14772.15 503.89 o 6 2 1 5459.02 5914.15 340.37 o 7 2 1 0.19 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12128.92 842.29 o 13 3 1 407.78 1577.19 742.94 o -13 4 1 243.85 425.22 614.86 o -12 4 1 217.04 343.96 494.13 o -11 4 1 826.10 751.27 381.47 o -10 4 1 16819.08 17683.95 727.97 o -9 4 1 2677.74 3310.66 543.41 o -8 4 1 21226.05 20607.12 765.18 o -7 4 1 7195.57 6855.95 457.52 o -6 4 1 902.87 883.38 262.96 o -5 4 1 2410.11 2455.43 244.23 o -4 4 1 32176.98 32194.51 679.37 o -3 4 1 7871.26 7977.57 460.87 o -2 4 1 25561.44 25025.28 470.17 o -1 4 1 1113.75 1388.72 131.26 o 0 4 1 2577.10 2380.50 148.58 o 1 4 1 198.58 161.41 96.87 o 2 4 1 22720.84 23260.83 360.02 o 3 4 1 11270.18 11801.27 342.99 o 4 4 1 47385.07 45242.75 953.28 o 5 4 1 3751.18 3534.59 256.67 o 6 4 1 7101.16 6738.97 378.15 o 7 4 1 352.91 698.20 272.56 o 8 4 1 6949.90 7176.66 569.53 o 9 4 1 2014.48 2240.28 346.35 o 10 4 1 16402.41 15672.59 663.09 o 11 4 1 1540.31 1117.12 614.42 o 12 4 1 2391.82 2738.73 678.07 o 13 4 1 2.06 -667.03 667.03 o -12 5 1 7391.50 8073.81 1098.30 o -11 5 1 7523.30 7786.51 574.28 o -10 5 1 1291.32 906.25 356.09 o -9 5 1 2035.24 1794.93 371.60 o -8 5 1 3493.09 3674.36 393.52 o -7 5 1 14227.63 13331.03 556.51 o -6 5 1 25037.95 24031.36 643.38 o -5 5 1 23770.81 22967.90 595.65 o -4 5 1 12931.02 11945.10 557.22 o -3 5 1 1855.56 1928.66 192.59 o -2 5 1 13164.20 13135.07 293.60 o -1 5 1 12103.51 11577.45 289.93 o 0 5 1 10736.37 10469.12 288.04 o 1 5 1 28889.03 28514.38 413.99 o 2 5 1 31446.59 31548.31 489.91 o 3 5 1 648.49 571.01 173.49 o 4 5 1 1728.02 1641.74 201.21 o 5 5 1 6443.03 5796.24 315.42 o 6 5 1 27335.91 27846.39 687.99 o 7 5 1 18009.50 16527.00 604.51 o 8 5 1 11507.28 11125.23 527.62 o 9 5 1 2494.32 3313.54 691.12 o 10 5 1 93.32 -308.43 308.43 o 11 5 1 2051.52 2207.42 536.42 o 12 5 1 4484.08 5365.17 958.70 o -12 6 1 126.12 -187.90 589.56 o -11 6 1 5946.61 5928.35 552.46 o -10 6 1 1060.87 1217.11 387.08 o -9 6 1 25253.83 24134.94 829.18 o -8 6 1 12.30 -357.24 357.24 o -7 6 1 12536.38 12112.26 492.62 o -6 6 1 248.51 318.85 260.47 o -5 6 1 4520.20 4183.09 308.04 o -4 6 1 3042.87 2776.52 416.67 o -3 6 1 54776.26 53467.42 840.46 o -2 6 1 4505.96 4576.18 187.75 o -1 6 1 13493.79 12942.04 335.36 o 0 6 1 304.29 387.56 102.31 o 1 6 1 3050.61 2772.09 169.44 o 2 6 1 4616.60 4591.87 188.89 o 3 6 1 63617.84 62771.23 832.58 o 4 6 1 981.07 1012.52 204.18 o 5 6 1 41168.64 39286.18 776.18 o 6 6 1 22.62 169.41 233.78 o 7 6 1 40.56 58.25 264.11 o 8 6 1 32.73 249.46 299.86 o 9 6 1 14670.48 15593.18 664.96 o 10 6 1 1493.98 1709.16 392.81 o 11 6 1 12483.83 11382.52 696.51 o 12 6 1 824.38 -494.03 494.03 o -12 7 1 186.15 -70.15 490.90 o -11 7 1 12059.83 11497.43 689.27 o -10 7 1 935.73 968.22 389.90 o -9 7 1 20.60 135.17 322.57 o -8 7 1 780.36 730.02 338.32 o -7 7 1 26060.97 24869.62 712.92 o -6 7 1 234.87 62.01 244.11 o -5 7 1 35782.01 35292.87 806.73 o -4 7 1 212.14 241.69 180.50 o -3 7 1 4737.60 4686.95 185.50 o -2 7 1 422.14 594.11 147.83 o -1 7 1 38043.42 36790.47 621.26 o 0 7 1 1271.33 1257.70 118.29 o 1 7 1 53668.03 52603.95 755.05 o 2 7 1 69.09 39.03 125.01 o 3 7 1 12057.25 11499.92 287.67 o 4 7 1 4.06 -65.70 177.86 o 5 7 1 14008.16 13538.27 445.36 o 6 7 1 625.88 872.40 249.85 o 7 7 1 33369.71 33002.59 763.15 o 8 7 1 332.89 641.68 282.49 o 9 7 1 5240.74 5854.54 444.58 o 10 7 1 359.36 143.65 329.61 o 11 7 1 2792.18 3444.60 510.52 o 12 7 1 211.40 -74.40 505.94 o -12 8 1 5.22 47.34 459.12 o -11 8 1 2166.73 2510.54 442.43 o -10 8 1 4779.39 5140.98 533.43 o -9 8 1 9723.17 9288.69 596.30 o -8 8 1 7216.27 7414.67 438.69 o -7 8 1 3637.53 3897.57 396.78 o -6 8 1 3.00 122.29 239.84 o -5 8 1 3052.72 2795.55 260.50 o -4 8 1 12414.22 12445.23 323.85 o -3 8 1 27782.61 25815.20 472.67 o -2 8 1 28906.44 28086.50 515.52 o -1 8 1 25285.46 24365.97 491.66 o 0 8 1 1912.19 1799.00 183.90 o 1 8 1 2751.50 2760.28 205.97 o 2 8 1 4649.80 4354.66 199.97 o 3 8 1 25927.56 25067.57 635.19 o 4 8 1 17234.25 15762.23 424.70 o 5 8 1 14116.11 13050.75 411.81 o 6 8 1 2121.09 2244.85 297.83 o 7 8 1 22.49 227.02 253.63 o 8 8 1 3599.88 3531.49 384.87 o 9 8 1 7921.66 7146.77 488.52 o 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