#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181192 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227116.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_2227116_Fobs loop_ _publ_author_name 'Chatterjee, Sayandev' 'Del Negro, Andrew S.' 'Edwards, Matthew K.' 'Twamley, Brendan' 'Krause, Jeanette A.' 'Bryan, Samuel A.' _publ_section_title ; trans-K~3~[TcO~2~(CN)~4~] ; _journal_coeditor_code WM2375 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i61 _journal_page_last i62 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.305 _cell_angle_beta 109.816 _cell_angle_gamma 104.143 _cell_length_a 6.2539 _cell_length_b 6.9389 _cell_length_c 7.4347 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.7970 _cod_data_source_file wm2375Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.31 _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' 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 0 0 801.19 846.48 19.08 o 2 0 0 4835.03 4451.02 153.19 o 3 0 0 38.36 32.16 1.48 o 4 0 0 1042.41 1040.18 33.98 o 5 0 0 302.31 296.69 6.01 o 6 0 0 836.32 824.10 18.61 o -7 1 0 572.31 556.36 22.30 o -6 1 0 1.78 2.02 0.95 o -5 1 0 905.21 893.52 24.72 o -4 1 0 10.00 10.25 1.44 o -3 1 0 143.16 131.91 3.20 o -2 1 0 347.53 430.62 6.00 o -1 1 0 778.19 840.45 23.13 o 0 1 0 2409.79 2414.48 157.21 o 1 1 0 1139.03 1355.05 62.95 o 2 1 0 2579.62 2782.07 122.80 o 3 1 0 12.43 12.35 0.59 o 4 1 0 165.79 163.89 6.29 o 5 1 0 1.97 1.69 0.67 o 6 1 0 226.97 224.38 7.33 o -7 2 0 537.79 526.54 31.26 o -6 2 0 187.72 176.59 4.80 o -5 2 0 2458.49 2456.74 72.79 o -4 2 0 583.58 590.25 15.45 o -3 2 0 2423.08 2433.85 34.90 o -2 2 0 191.96 189.34 4.05 o -1 2 0 1384.03 1272.30 117.76 o 0 2 0 1031.97 1052.67 63.15 o 1 2 0 4148.20 4403.65 188.39 o 2 2 0 3724.36 4107.04 189.16 o 3 2 0 660.47 677.79 28.22 o 4 2 0 1311.38 1356.26 61.04 o 5 2 0 22.86 23.89 1.94 o -7 3 0 7.95 9.06 1.88 o -6 3 0 121.92 119.22 3.89 o -5 3 0 399.78 408.16 6.99 o -4 3 0 89.48 83.31 2.88 o -3 3 0 2067.69 2108.62 48.48 o -2 3 0 124.61 128.22 8.78 o -1 3 0 437.22 386.31 19.89 o 0 3 0 516.27 574.30 27.49 o 1 3 0 1459.96 1575.25 63.68 o 2 3 0 12.31 14.03 0.90 o 3 3 0 1335.28 1365.38 70.69 o 4 3 0 70.93 67.07 4.63 o 5 3 0 76.50 72.72 6.45 o -7 4 0 132.51 134.40 5.81 o -6 4 0 946.66 949.80 18.29 o -5 4 0 102.61 103.32 3.07 o -4 4 0 1886.67 1899.62 48.91 o -3 4 0 1473.53 1465.85 71.92 o -2 4 0 1422.95 1379.71 96.38 o -1 4 0 1425.19 1328.91 113.84 o 0 4 0 185.63 180.86 16.96 o 1 4 0 796.64 872.67 45.73 o 2 4 0 293.57 317.45 15.86 o 3 4 0 1728.16 1669.04 148.03 o 4 4 0 255.71 224.01 9.59 o -7 5 0 36.31 36.86 3.07 o -6 5 0 362.65 372.87 12.02 o -5 5 0 16.36 12.37 1.06 o -4 5 0 744.62 761.08 37.75 o -3 5 0 5.71 5.33 0.69 o -2 5 0 1383.81 1310.57 108.56 o -1 5 0 70.45 74.54 6.87 o 0 5 0 146.95 138.63 12.52 o 1 5 0 3.74 4.13 0.85 o 2 5 0 24.37 20.98 2.20 o 3 5 0 134.67 136.61 5.94 o -6 6 0 501.22 509.42 21.53 o -5 6 0 460.87 455.04 28.44 o -4 6 0 507.77 485.52 27.19 o -3 6 0 248.75 231.39 13.93 o -2 6 0 1681.67 1640.10 132.03 o -1 6 0 258.26 252.03 18.97 o 0 6 0 1364.40 1421.77 108.06 o 1 6 0 106.25 113.74 13.57 o 2 6 0 371.03 367.66 29.89 o -6 7 0 65.40 63.46 5.86 o -5 7 0 245.85 249.24 16.30 o -4 7 0 39.09 37.16 2.64 o -3 7 0 102.69 96.30 4.36 o -2 7 0 94.98 89.25 6.46 o -1 7 0 52.01 46.41 5.03 o 0 7 0 465.32 475.85 40.99 o 1 7 0 0.33 0.26 0.78 o -4 8 0 115.09 118.46 11.02 o -3 8 0 718.75 735.56 46.58 o -2 8 0 42.36 40.83 2.68 o 1 -8 1 561.09 615.01 65.29 o 2 -8 1 0.48 0.74 0.85 o 3 -8 1 195.71 197.96 14.99 o 4 -8 1 5.34 9.99 1.92 o -1 -7 1 410.27 459.45 43.65 o 0 -7 1 397.83 447.82 60.47 o 1 -7 1 984.08 973.23 81.81 o 2 -7 1 318.80 312.91 22.41 o 3 -7 1 1237.28 1223.31 90.78 o 4 -7 1 45.68 44.51 8.36 o 5 -7 1 587.09 587.84 65.06 o -3 -6 1 0.11 0.11 0.76 o -2 -6 1 204.36 199.19 15.73 o -1 -6 1 31.22 31.43 2.37 o 0 -6 1 103.53 101.66 10.71 o 1 -6 1 238.25 224.41 21.60 o 2 -6 1 230.96 217.60 20.41 o 3 -6 1 510.00 496.92 40.80 o 4 -6 1 0.33 0.17 0.42 o 5 -6 1 502.69 521.83 29.09 o 6 -6 1 46.62 42.78 3.11 o -4 -5 1 590.53 590.54 43.91 o -3 -5 1 100.83 95.82 4.70 o -2 -5 1 1718.53 1839.44 124.18 o -1 -5 1 28.70 30.53 3.88 o 0 -5 1 2038.03 2102.04 174.37 o 1 -5 1 196.69 181.73 19.14 o 2 -5 1 2469.67 2357.57 150.47 o 3 -5 1 421.11 417.83 19.13 o 4 -5 1 1734.85 1803.48 62.32 o 5 -5 1 358.22 376.05 15.93 o 6 -5 1 301.86 299.92 7.79 o -5 -4 1 217.65 205.09 7.51 o -4 -4 1 0.68 0.85 0.92 o -3 -4 1 327.07 320.00 15.02 o -2 -4 1 98.90 98.94 3.71 o -1 -4 1 74.85 73.50 3.57 o 0 -4 1 533.42 511.61 24.08 o 1 -4 1 0.90 1.56 0.34 o 2 -4 1 713.77 665.61 41.60 o 3 -4 1 103.31 103.05 4.54 o 4 -4 1 858.42 885.71 21.71 o 5 -4 1 14.59 17.07 1.18 o 6 -4 1 361.15 357.37 9.01 o 7 -4 1 15.77 15.63 2.13 o -5 -3 1 910.90 919.50 54.05 o -4 -3 1 242.51 239.69 9.65 o -3 -3 1 1468.88 1584.70 70.96 o -2 -3 1 384.02 396.11 15.61 o -1 -3 1 2589.55 2674.78 176.28 o 0 -3 1 1247.06 1190.96 117.36 o 1 -3 1 793.33 724.65 53.59 o 2 -3 1 2872.64 2966.05 108.64 o 3 -3 1 524.53 525.43 4.99 o 4 -3 1 2318.41 2449.54 71.18 o 5 -3 1 314.41 319.42 12.05 o 6 -3 1 1438.66 1460.42 37.26 o 7 -3 1 19.91 19.78 2.37 o -6 -2 1 88.52 83.53 3.72 o -5 -2 1 480.73 445.74 19.13 o -4 -2 1 12.81 14.94 1.29 o -3 -2 1 782.13 810.46 34.37 o -2 -2 1 18.01 22.02 1.21 o -1 -2 1 2381.35 2378.75 183.64 o 0 -2 1 800.58 773.31 49.00 o 1 -2 1 2738.99 2999.09 122.97 o 2 -2 1 157.19 186.05 4.03 o 3 -2 1 703.46 724.19 22.32 o 4 -2 1 138.00 144.09 5.69 o 5 -2 1 398.87 406.56 12.70 o 6 -2 1 144.59 140.64 5.42 o -6 -1 1 1140.90 1124.51 29.86 o -5 -1 1 440.70 443.59 19.69 o -4 -1 1 1414.40 1418.95 33.33 o -3 -1 1 1603.62 1639.44 48.44 o -2 -1 1 2011.16 2005.84 109.28 o -1 -1 1 2941.05 2803.56 346.60 o 0 -1 1 1671.99 1775.19 137.10 o 1 -1 1 4779.72 5227.45 338.01 o 2 -1 1 74.98 73.11 2.54 o 3 -1 1 2887.90 3047.16 122.97 o 4 -1 1 323.40 322.71 8.56 o 5 -1 1 1278.82 1273.71 40.68 o 6 -1 1 392.87 381.07 11.96 o -7 0 1 0.69 -0.24 0.69 o -6 0 1 543.54 526.81 16.24 o -5 0 1 16.52 16.54 1.37 o -4 0 1 1651.87 1618.34 32.47 o -3 0 1 0.74 4.30 1.79 o -2 0 1 1621.76 1612.62 34.65 o -1 0 1 169.40 178.93 2.41 o 0 0 1 1561.54 1621.89 17.51 o 1 0 1 49.05 46.77 1.45 o 2 0 1 51.95 47.54 2.09 o 3 0 1 463.76 471.37 15.35 o 4 0 1 22.21 21.60 1.56 o 5 0 1 635.89 637.14 12.82 o 6 0 1 7.02 5.88 1.25 o -7 1 1 449.20 458.26 11.11 o -6 1 1 339.83 341.55 8.54 o -5 1 1 633.20 618.74 22.87 o -4 1 1 2284.88 2256.37 51.45 o -3 1 1 493.72 486.59 4.37 o -2 1 1 6309.97 5776.25 136.27 o -1 1 1 1484.20 1441.03 56.80 o 0 1 1 5873.38 5928.30 232.96 o 1 1 1 857.61 902.88 27.50 o 2 1 1 2873.57 3117.34 129.58 o 3 1 1 219.57 219.59 5.20 o 4 1 1 651.90 662.13 20.27 o 5 1 1 498.45 482.24 16.06 o -7 2 1 205.91 200.19 7.15 o -6 2 1 3.18 3.96 1.12 o -5 2 1 388.52 378.52 6.13 o -4 2 1 72.98 67.71 1.84 o -3 2 1 235.54 227.67 4.76 o -2 2 1 1297.82 1270.88 64.20 o -1 2 1 9.85 12.93 1.00 o 0 2 1 2233.36 2382.66 99.35 o 1 2 1 18.75 24.12 1.68 o 2 2 1 1145.09 1282.54 71.24 o 3 2 1 29.22 28.32 2.15 o 4 2 1 467.69 460.95 25.59 o 5 2 1 33.00 29.44 2.23 o -7 3 1 995.65 995.90 25.06 o -6 3 1 75.17 67.31 3.66 o -5 3 1 1659.95 1648.80 22.08 o -4 3 1 68.99 66.95 1.94 o -3 3 1 4020.00 3859.08 139.80 o -2 3 1 127.41 110.71 8.12 o -1 3 1 3032.07 2834.28 154.96 o 0 3 1 1013.64 1107.63 56.15 o 1 3 1 1451.53 1631.93 80.84 o 2 3 1 1153.87 1241.72 80.60 o 3 3 1 602.76 619.47 41.75 o 4 3 1 576.21 575.79 36.57 o -7 4 1 109.76 101.21 10.35 o -6 4 1 78.88 84.11 3.22 o -5 4 1 150.41 150.36 3.32 o -4 4 1 68.72 69.36 2.09 o -3 4 1 466.73 447.30 28.94 o -2 4 1 0.39 0.62 0.39 o -1 4 1 892.47 835.96 63.39 o 0 4 1 3.44 3.26 0.91 o 1 4 1 462.41 480.70 35.92 o 2 4 1 129.74 117.64 12.55 o 3 4 1 233.98 218.27 11.76 o -7 5 1 166.41 162.90 6.30 o -6 5 1 757.57 783.58 10.52 o -5 5 1 417.47 413.92 15.16 o -4 5 1 518.42 511.76 30.06 o -3 5 1 771.23 737.41 43.66 o -2 5 1 576.19 533.30 45.29 o -1 5 1 1286.90 1267.40 89.37 o 0 5 1 89.51 90.29 6.69 o 1 5 1 1414.17 1516.04 123.72 o 2 5 1 70.95 62.01 4.58 o 3 5 1 999.46 978.63 43.54 o -6 6 1 711.56 717.90 40.73 o -5 6 1 13.82 10.35 1.27 o -4 6 1 453.34 445.30 27.79 o -3 6 1 2.27 1.99 0.64 o -2 6 1 455.74 429.34 29.04 o -1 6 1 0.77 0.70 0.73 o 0 6 1 266.31 276.43 25.96 o 1 6 1 24.45 23.76 2.61 o -5 7 1 244.09 247.56 10.15 o -4 7 1 738.34 734.69 39.84 o -3 7 1 104.30 107.47 5.06 o -2 7 1 627.30 630.05 51.27 o -1 7 1 167.65 172.74 8.95 o 0 7 1 648.65 687.13 65.41 o 0 -8 2 544.86 620.43 76.96 o 1 -8 2 322.70 342.26 36.51 o 2 -8 2 452.15 478.84 59.11 o 3 -8 2 71.01 75.48 8.05 o 4 -8 2 555.92 567.11 66.91 o -2 -7 2 24.52 23.68 2.54 o -1 -7 2 490.03 522.21 39.65 o 0 -7 2 0.09 0.66 0.56 o 1 -7 2 616.66 645.79 73.67 o 2 -7 2 32.52 27.66 4.09 o 3 -7 2 201.69 198.37 18.69 o 4 -7 2 4.51 4.50 1.62 o 5 -7 2 60.07 52.32 3.58 o -3 -6 2 428.54 430.57 46.65 o -2 -6 2 421.41 449.06 35.42 o -1 -6 2 735.86 792.66 53.81 o 0 -6 2 156.52 156.71 13.17 o 1 -6 2 1978.74 1894.10 200.67 o 2 -6 2 445.31 416.23 36.13 o 3 -6 2 1414.19 1430.48 99.27 o 4 -6 2 142.93 137.83 4.07 o 5 -6 2 525.10 544.60 25.52 o 6 -6 2 66.04 63.05 5.67 o -4 -5 2 366.27 351.94 23.47 o -3 -5 2 43.71 38.60 2.84 o -2 -5 2 647.58 695.91 35.22 o -1 -5 2 0.97 2.07 0.48 o 0 -5 2 169.16 161.59 10.17 o 1 -5 2 227.53 198.95 19.21 o 2 -5 2 78.97 71.17 4.30 o 3 -5 2 1100.66 1150.06 43.30 o 4 -5 2 16.89 16.72 1.13 o 5 -5 2 281.14 275.15 18.61 o 6 -5 2 48.59 46.96 3.38 o -5 -4 2 59.36 63.07 5.18 o -4 -4 2 795.27 803.15 47.16 o -3 -4 2 396.04 413.14 36.05 o -2 -4 2 2420.08 2506.14 118.40 o -1 -4 2 571.14 577.82 37.30 o 0 -4 2 2661.87 2509.97 205.41 o 1 -4 2 65.51 52.09 4.34 o 2 -4 2 2088.32 2135.80 72.73 o 3 -4 2 1158.87 1262.91 29.14 o 4 -4 2 1130.93 1205.66 51.30 o 5 -4 2 856.65 874.32 34.38 o 6 -4 2 195.83 192.78 6.83 o -6 -3 2 7.36 6.94 1.63 o -5 -3 2 81.12 79.62 3.31 o -4 -3 2 23.81 21.76 1.57 o -3 -3 2 3.87 4.11 0.64 o -2 -3 2 1126.79 1140.92 74.34 o -1 -3 2 244.61 219.83 22.36 o 0 -3 2 1707.70 1648.73 108.09 o 1 -3 2 210.78 234.40 6.12 o 2 -3 2 1260.26 1384.15 49.62 o 3 -3 2 114.45 126.12 4.89 o 4 -3 2 1268.49 1383.98 57.99 o 5 -3 2 80.77 83.63 4.52 o 6 -3 2 257.77 248.74 9.52 o -6 -2 2 194.65 191.74 9.04 o -5 -2 2 1789.95 1748.03 67.65 o -4 -2 2 2.74 3.15 0.58 o -3 -2 2 1775.78 1771.89 103.29 o -2 -2 2 330.57 313.58 25.22 o -1 -2 2 4763.90 4325.72 554.47 o 0 -2 2 2875.72 2925.30 227.93 o 1 -2 2 3586.88 4060.11 196.82 o 2 -2 2 1042.43 1111.92 41.77 o 3 -2 2 331.81 370.18 17.34 o 4 -2 2 1757.95 1801.65 64.29 o 5 -2 2 282.71 281.98 10.85 o 6 -2 2 1202.17 1202.30 58.16 o -7 -1 2 130.87 128.26 6.08 o -6 -1 2 417.26 407.89 19.08 o -5 -1 2 527.16 517.37 14.30 o -4 -1 2 18.65 16.53 0.96 o -3 -1 2 382.62 363.68 19.12 o -2 -1 2 679.25 715.93 43.41 o -1 -1 2 980.51 952.91 47.32 o 0 -1 2 558.37 558.18 72.82 o 1 -1 2 1772.30 1872.00 43.30 o 2 -1 2 130.15 128.27 3.51 o 3 -1 2 225.07 238.10 6.13 o 4 -1 2 64.72 65.10 2.72 o 5 -1 2 37.69 35.45 2.29 o 6 -1 2 486.61 472.54 12.08 o -7 0 2 180.25 176.96 13.65 o -6 0 2 1078.84 1073.70 55.80 o -5 0 2 1315.45 1273.18 22.73 o -4 0 2 2205.24 2196.34 61.63 o -3 0 2 1869.21 1819.64 37.61 o -2 0 2 3.51 2.06 0.40 o -1 0 2 4025.85 3566.96 300.15 o 0 0 2 26.62 20.89 1.28 o 1 0 2 7108.75 6838.60 103.96 o 2 0 2 635.21 664.87 11.36 o 3 0 2 2643.54 2709.71 68.02 o 4 0 2 31.43 33.41 2.04 o 5 0 2 1074.58 1087.28 14.96 o -7 1 2 70.84 63.96 4.05 o -6 1 2 588.74 579.19 21.49 o -5 1 2 31.73 31.44 1.36 o -4 1 2 2800.22 2787.85 29.32 o -3 1 2 11.25 11.42 0.92 o -2 1 2 1989.83 1817.20 71.84 o -1 1 2 662.56 661.41 26.62 o 0 1 2 33.79 26.83 0.93 o 1 1 2 281.63 280.02 6.81 o 2 1 2 303.11 326.61 14.52 o 3 1 2 509.95 511.73 15.04 o 4 1 2 42.51 37.52 2.29 o 5 1 2 201.96 197.28 5.86 o -7 2 2 194.75 193.44 6.91 o -6 2 2 519.04 529.36 11.04 o -5 2 2 333.36 335.38 9.54 o -4 2 2 2702.45 2698.18 24.39 o -3 2 2 2110.70 2069.93 29.32 o -2 2 2 5039.01 4592.56 208.97 o -1 2 2 178.12 157.97 5.59 o 0 2 2 1727.64 1740.44 60.60 o 1 2 2 158.05 165.84 9.24 o 2 2 2 948.43 1003.71 61.75 o 3 2 2 921.41 968.72 57.67 o 4 2 2 518.05 512.86 21.52 o -7 3 2 409.89 416.21 10.30 o -6 3 2 7.51 5.89 1.00 o -5 3 2 44.92 44.51 2.16 o -4 3 2 234.83 241.64 5.08 o -3 3 2 454.29 449.45 28.22 o -2 3 2 1555.81 1521.43 84.12 o -1 3 2 164.47 153.75 7.48 o 0 3 2 771.08 805.85 18.24 o 1 3 2 268.99 284.43 17.42 o 2 3 2 505.38 481.10 28.31 o 3 3 2 9.78 7.23 1.42 o 4 3 2 370.87 355.62 17.36 o -7 4 2 1057.23 1100.02 20.43 o -6 4 2 36.96 39.89 2.28 o -5 4 2 1104.99 1123.39 39.38 o -4 4 2 29.43 32.97 3.39 o -3 4 2 1443.64 1342.73 70.22 o -2 4 2 1009.72 949.21 70.34 o -1 4 2 2323.46 2233.51 135.96 o 0 4 2 779.23 790.57 43.19 o 1 4 2 487.75 522.24 37.27 o 2 4 2 434.83 418.08 33.97 o 3 4 2 56.63 54.59 3.88 o -7 5 2 182.68 184.39 6.71 o -6 5 2 92.41 86.83 5.74 o -5 5 2 350.09 341.37 24.30 o -4 5 2 106.31 94.78 6.04 o -3 5 2 400.74 379.61 16.26 o -2 5 2 0.79 1.09 0.50 o -1 5 2 818.78 807.02 55.46 o 0 5 2 87.90 85.30 4.34 o 1 5 2 486.35 454.20 37.35 o 2 5 2 0.06 0.08 0.73 o -6 6 2 988.88 1010.85 50.66 o -5 6 2 219.84 214.99 16.83 o 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