#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:25 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181002 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/82/2208295.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_2208295_Fobs loop_ _publ_author_name 'Li, Sheng-Li' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Wu, Jie-Ying' 'Tian, Yu-Peng' _publ_section_title ; Cobalt mercury tetraselenocyanate, CoHg(SeCN)~4~ ; _journal_coeditor_code CI6759 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i47 _journal_page_last i49 _journal_volume 62 _journal_year 2006 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.2811 _cell_length_b 11.2811 _cell_length_c 4.6207 _exptl_crystal_F_000 590.00 _reflns_d_resolution_high 0.8113 _cod_data_source_file ci6759Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tian99m in I-4 (-60 degrees Celcius. 10 sec) Black block' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.83 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 0 2 0 28042.65 31116.64 1788.74 o 2 2 0 26581.79 21914.33 1863.42 o -1 3 0 9128.95 9338.29 491.19 o 1 3 0 4260.84 4540.71 284.71 o 3 3 0 60072.19 60579.75 3246.51 o -2 4 0 25229.19 5672.29 7012.89 o 0 4 0 530.38 808.30 60.74 o 2 4 0 54267.86 55284.50 2783.22 o 4 4 0 76433.82 80302.86 3581.10 o -3 5 0 6116.99 4467.80 365.35 o -1 5 0 213.53 266.41 34.41 o 1 5 0 6886.60 7384.48 460.77 o 3 5 0 35639.97 37245.84 1676.77 o 5 5 0 4788.25 5193.44 380.32 o -4 6 0 170.91 199.86 40.98 o -2 6 0 42121.43 42450.77 1903.66 o 0 6 0 43718.95 45522.09 2295.15 o 2 6 0 12114.51 12645.61 777.83 o 4 6 0 13615.84 15117.40 694.32 o 6 6 0 12005.83 14574.27 674.76 o -5 7 0 2232.47 2180.90 179.73 o -3 7 0 257.14 273.52 42.72 o -1 7 0 48124.24 57083.94 2874.25 o 1 7 0 7608.09 9406.98 590.85 o 3 7 0 5148.81 5374.14 265.09 o 5 7 0 6908.16 7807.87 513.12 o 7 7 0 14704.00 15083.81 906.45 o -6 8 0 6337.75 3859.10 1766.20 o -4 8 0 3276.15 2688.57 286.64 o -2 8 0 34730.26 35119.44 1783.14 o 0 8 0 39294.86 43490.37 2566.45 o 2 8 0 688.91 738.21 136.42 o 4 8 0 2798.76 2973.14 216.99 o 6 8 0 45831.20 52230.23 3748.34 o 8 8 0 9010.96 8756.71 697.63 o -7 9 0 1086.76 1018.16 128.37 o -5 9 0 11554.65 12713.72 600.39 o -3 9 0 3059.85 2814.17 162.04 o -1 9 0 3187.65 3205.43 320.38 o 1 9 0 2080.84 2464.00 258.82 o 3 9 0 321.62 373.39 121.22 o 5 9 0 5256.80 4819.77 399.52 o 7 9 0 9187.78 10142.69 779.28 o 9 9 0 22.10 70.58 69.82 o -8 10 0 33.94 91.59 71.79 o -6 10 0 11283.21 11597.89 1068.00 o -4 10 0 29009.32 29670.38 1502.06 o -2 10 0 498.09 410.29 110.89 o 0 10 0 1373.66 1612.00 202.90 o 2 10 0 25563.28 26865.13 1985.06 o 4 10 0 13627.83 14989.97 1142.28 o 6 10 0 4050.42 5015.23 435.31 o 8 10 0 3650.90 3748.29 331.71 o -7 11 0 393.67 415.15 136.89 o -5 11 0 12664.66 15805.25 1489.78 o -3 11 0 2506.28 2481.42 260.01 o -1 11 0 983.18 1012.10 169.07 o 1 11 0 7069.41 8419.82 700.80 o 3 11 0 18153.01 18228.60 1376.74 o 5 11 0 227.99 243.13 96.84 o 7 11 0 61.64 119.50 80.32 o -4 12 0 9301.28 11033.73 869.07 o -2 12 0 1742.67 2017.75 237.12 o 0 12 0 3053.25 3094.79 330.16 o 2 12 0 15978.70 16659.63 1288.08 o 4 12 0 5828.46 5976.62 753.31 o 6 12 0 18.89 49.76 90.50 o -3 13 0 1369.71 1680.07 223.39 o -1 13 0 4491.26 4793.50 459.60 o 1 13 0 1377.63 1188.89 190.46 o 3 13 0 1486.97 1511.49 211.53 o 1 0 1 9630.64 1640.99 4124.81 o 3 0 1 58131.79 52942.09 3766.16 o 5 0 1 29961.25 26906.12 1941.92 o 7 0 1 5608.54 5977.49 481.87 o 9 0 1 7377.00 7274.49 600.19 o 11 0 1 9279.35 8786.25 703.45 o 13 0 1 7931.00 7108.26 603.77 o -12 1 1 3680.05 3640.74 352.54 o -10 1 1 10554.98 13083.59 1014.17 o -8 1 1 18179.20 21868.72 1615.67 o -6 1 1 24487.85 23531.23 1707.36 o -4 1 1 21619.55 17475.57 2319.91 o -2 1 1 71613.33 74516.36 5281.89 o 0 1 1 8775.68 9047.46 609.64 o 2 1 1 18013.18 18229.90 826.89 o 4 1 1 28053.03 3414.25 11030.27 o 6 1 1 8976.16 9560.57 590.93 o 8 1 1 3191.17 3388.38 308.50 o 10 1 1 12210.19 12186.96 942.00 o 12 1 1 5654.56 5128.08 452.37 o -13 2 1 4535.31 4668.77 506.13 o -11 2 1 1786.95 2293.09 269.54 o -9 2 1 8724.63 10058.83 910.08 o -7 2 1 21632.07 24515.77 1784.62 o -5 2 1 27026.96 24462.25 1457.67 o -3 2 1 11868.57 11241.23 821.86 o -1 2 1 15093.07 14961.96 1124.16 o 1 2 1 79992.14 87167.85 4351.61 o 3 2 1 38019.88 33917.00 1829.77 o 5 2 1 30957.59 31339.65 1585.39 o 7 2 1 6173.34 6856.82 916.54 o 9 2 1 19649.20 19483.86 1449.72 o 11 2 1 9975.83 9698.96 773.86 o 13 2 1 1062.67 990.99 173.44 o -12 3 1 2133.16 2378.59 277.73 o -10 3 1 2907.93 3556.04 339.41 o -8 3 1 18004.17 19477.49 2736.78 o -6 3 1 12185.55 12203.10 913.98 o -4 3 1 1031.46 957.04 73.17 o -2 3 1 35515.11 32370.35 1896.59 o 0 3 1 56011.75 44182.57 4406.31 o 2 3 1 12622.10 11850.13 798.97 o 4 3 1 16463.08 15412.55 1329.00 o 6 3 1 26142.11 28475.36 1447.56 o 8 3 1 13422.13 5055.55 6020.86 o 10 3 1 3270.07 3028.04 293.69 o 12 3 1 10134.56 9447.09 756.13 o -13 4 1 5988.45 6375.71 569.83 o -11 4 1 4628.37 5080.66 609.18 o -9 4 1 20275.52 21441.75 2077.38 o -7 4 1 13650.41 11672.06 2355.44 o -5 4 1 8680.67 7667.10 365.81 o -3 4 1 19674.02 17614.08 805.59 o -1 4 1 30459.25 27782.78 1957.89 o 1 4 1 22813.94 19238.85 982.81 o 3 4 1 2047.22 1683.51 125.86 o 5 4 1 9305.42 8161.46 435.88 o 7 4 1 19631.92 19707.14 1064.45 o 9 4 1 10196.89 9349.66 729.50 o 11 4 1 2303.33 2266.13 323.78 o 13 4 1 3959.37 4413.52 565.62 o -12 5 1 5651.30 6070.38 528.27 o -10 5 1 7850.27 8961.58 723.18 o -8 5 1 3037.45 2868.79 213.92 o -6 5 1 28100.79 28855.94 1752.20 o -4 5 1 7729.62 7704.38 366.96 o -2 5 1 32998.49 31243.48 1403.78 o 0 5 1 26222.59 24839.67 1267.40 o 2 5 1 23060.88 21526.73 1101.35 o 4 5 1 9240.00 7600.82 674.69 o 6 5 1 20724.73 19763.86 1170.54 o 8 5 1 13917.74 14502.40 1060.29 o 10 5 1 829.09 831.34 177.54 o 12 5 1 2438.11 2579.01 366.25 o -11 6 1 6852.22 6726.77 556.24 o -9 6 1 3917.19 4025.96 352.29 o -7 6 1 2875.05 2189.05 393.04 o -5 6 1 21486.40 20906.12 952.35 o -3 6 1 30324.90 34910.98 1574.83 o -1 6 1 11523.29 11695.50 546.36 o 1 6 1 23131.14 21814.25 1122.11 o 3 6 1 12961.63 13963.33 1213.01 o 5 6 1 32629.49 34414.22 2014.78 o 7 6 1 6022.42 6407.12 412.60 o 9 6 1 6027.09 6300.87 500.70 o 11 6 1 5101.26 4614.47 549.23 o -10 7 1 8747.42 9328.52 734.62 o -8 7 1 1162.84 958.01 152.31 o -6 7 1 6365.97 6927.80 426.66 o -4 7 1 18091.46 18361.48 846.40 o -2 7 1 5226.21 5935.25 297.81 o 0 7 1 3491.99 3985.05 290.96 o 2 7 1 19566.07 22151.44 1137.30 o 4 7 1 13571.57 14244.75 800.35 o 6 7 1 3000.85 2587.87 190.41 o 8 7 1 10182.17 11279.93 694.02 o 10 7 1 5405.46 5474.71 448.53 o -11 8 1 1811.06 1785.24 203.85 o -9 8 1 3442.46 3491.68 410.10 o -7 8 1 12246.24 10607.48 1079.97 o -5 8 1 15673.31 15413.46 1392.55 o -3 8 1 11622.96 5498.12 3611.30 o -1 8 1 3810.39 3861.67 237.15 o 1 8 1 20460.05 22940.90 1184.69 o 3 8 1 19456.62 21092.87 1271.38 o 5 8 1 3456.63 3656.62 261.48 o 7 8 1 1520.83 1541.01 140.52 o 9 8 1 7875.81 8114.86 624.21 o 11 8 1 4438.59 4123.28 491.56 o -10 9 1 5754.32 5293.31 438.98 o -8 9 1 7470.47 7510.10 586.89 o -6 9 1 6651.95 6940.02 446.20 o -4 9 1 8937.27 8849.89 481.26 o -2 9 1 17163.03 18658.62 974.90 o 0 9 1 8848.22 9373.54 517.96 o 2 9 1 9471.48 9492.61 625.08 o 4 9 1 17169.97 19832.15 1035.79 o 6 9 1 3007.50 3380.67 252.52 o 8 9 1 3983.36 4329.71 327.56 o 10 9 1 5918.26 7300.12 828.50 o -9 10 1 6218.62 6423.48 770.52 o -7 10 1 6014.98 6553.54 771.06 o -5 10 1 1596.01 1547.49 136.57 o -3 10 1 2837.38 3142.18 210.29 o -1 10 1 13374.27 13617.83 727.04 o 1 10 1 12387.22 12793.33 792.75 o 3 10 1 2931.26 3754.55 350.74 o 5 10 1 7011.92 8259.34 666.55 o 7 10 1 10005.65 9276.24 837.74 o 9 10 1 6802.31 6385.97 715.58 o -8 11 1 3900.17 3988.42 518.86 o -6 11 1 3798.06 3674.56 332.36 o -4 11 1 2296.25 2410.10 236.86 o -2 11 1 9328.24 9333.19 596.89 o 0 11 1 8558.48 7856.65 518.07 o 2 11 1 1302.90 1337.30 185.41 o 4 11 1 3870.85 4562.49 415.90 o 6 11 1 6595.07 6796.96 564.48 o 8 11 1 2024.91 2073.30 429.00 o -5 12 1 2555.81 2656.17 252.88 o -3 12 1 11777.91 11068.65 697.46 o -1 12 1 6030.11 5915.14 412.65 o 1 12 1 2846.47 2797.27 300.50 o 3 12 1 3208.71 3568.33 625.81 o 5 12 1 6523.45 6985.75 584.97 o -4 13 1 4307.69 4379.53 381.97 o -2 13 1 1282.93 1286.30 159.42 o 0 13 1 6708.14 6550.46 566.33 o 2 13 1 3782.33 3802.38 376.42 o 4 13 1 6321.12 5782.28 501.30 o 0 0 2 188.04 173.71 55.64 o 2 0 2 11166.07 9231.21 744.14 o 4 0 2 25031.89 25130.08 1919.44 o 6 0 2 2200.26 2502.97 231.77 o 8 0 2 2044.39 2049.20 286.27 o 10 0 2 7372.58 7482.68 609.75 o 12 0 2 3464.47 3502.62 346.47 o -11 1 2 4220.61 4216.96 384.35 o -9 1 2 16103.77 15331.78 1148.39 o -7 1 2 10586.62 9227.18 710.20 o -5 1 2 33360.07 35516.17 2555.68 o -3 1 2 41693.16 41209.90 2374.16 o -1 1 2 12526.41 11753.91 1385.26 o 1 1 2 10882.51 9926.44 961.65 o 3 1 2 49973.06 52885.64 2387.32 o 5 1 2 21773.33 20689.27 1504.04 o 7 1 2 376.89 436.39 130.75 o 9 1 2 9386.19 9642.86 755.48 o 11 1 2 18109.28 18718.96 1408.15 o -12 2 2 70.38 72.48 95.27 o -10 2 2 1163.40 1156.72 160.96 o -8 2 2 11676.63 11747.13 892.11 o -6 2 2 9856.31 9421.90 719.56 o -4 2 2 53.77 121.62 56.87 o -2 2 2 23551.87 22829.36 1384.57 o 0 2 2 11323.47 10874.54 619.99 o 2 2 2 19270.59 18969.17 981.97 o 4 2 2 12661.87 10615.88 582.54 o 6 2 2 7609.62 7541.37 1294.02 o 8 2 2 3400.53 3837.67 338.70 o 10 2 2 5864.72 5912.39 567.69 o 12 2 2 3858.12 3723.99 478.50 o -11 3 2 591.38 727.41 161.32 o -9 3 2 9091.90 9852.78 769.63 o -7 3 2 29602.06 28232.44 2056.30 o -5 3 2 5971.67 4981.77 391.97 o -3 3 2 7015.17 7681.67 460.14 o -1 3 2 49891.18 53758.92 2664.17 o 1 3 2 40717.95 41976.95 1902.64 o 3 3 2 6027.26 6363.58 289.71 o 5 3 2 20852.57 20970.70 1242.86 o 7 3 2 15382.55 13736.46 1817.35 o 9 3 2 10788.56 10540.28 1113.86 o 11 3 2 5484.69 5298.51 618.32 o -12 4 2 1946.10 2231.99 262.39 o -10 4 2 3672.03 4013.13 294.39 o -8 4 2 8451.10 7705.56 490.79 o -6 4 2 12960.75 11008.49 663.63 o -4 4 2 286.67 400.15 121.25 o -2 4 2 10740.58 9491.06 611.34 o 0 4 2 24447.34 23013.78 1180.86 o 2 4 2 633.92 667.10 66.72 o 4 4 2 666.85 807.59 63.75 o 6 4 2 16316.72 17309.49 1248.15 o 8 4 2 7680.93 8482.57 912.60 o 10 4 2 277.10 355.93 152.51 o 12 4 2 2864.63 2772.00 381.12 o -11 5 2 8368.62 8870.89 719.78 o -9 5 2 5449.61 4943.89 303.67 o -7 5 2 7664.99 6635.56 408.92 o -5 5 2 16640.00 16876.10 1029.52 o -3 5 2 18658.66 19049.40 919.78 o -1 5 2 20974.57 20931.46 1080.54 o 1 5 2 35731.58 35700.31 1898.46 o 3 5 2 5950.71 6055.00 337.94 o 5 5 2 15944.48 16505.48 988.40 o 7 5 2 22900.92 22696.88 1627.62 o 9 5 2 4096.72 4006.36 472.37 o 11 5 2 635.63 647.02 164.14 o -10 6 2 3414.91 3285.09 246.02 o -8 6 2 109.86 110.84 44.37 o -6 6 2 5408.64 4921.56 315.05 o -4 6 2 16044.08 17590.98 1060.52 o -2 6 2 6578.82 6778.72 548.41 o 0 6 2 3483.36 3815.52 326.68 o 2 6 2 12303.10 11718.06 663.93 o 4 6 2 10382.03 9840.91 469.16 o 6 6 2 4132.70 3838.35 396.44 o 8 6 2 7269.63 6144.38 721.71 o 10 6 2 569.44 658.43 179.36 o -9 7 2 3344.36 2957.48 190.64 o -7 7 2 2558.47 2364.67 220.34 o -5 7 2 23436.01 22181.60 1325.48 o -3 7 2 15149.29 17434.33 1056.31 o -1 7 2 269.47 279.70 64.78 o 1 7 2 10665.36 9626.98 521.63 o 3 7 2 29085.72 28933.39 1477.35 o 5 7 2 7136.77 6410.14 415.74 o 7 7 2 2906.39 2501.38 257.94 o 9 7 2 11931.93 10433.58 785.51 o -10 8 2 4457.02 4197.09 558.97 o -8 8 2 737.46 726.68 99.29 o -6 8 2 5398.72 4766.20 321.25 o -4 8 2 8025.41 9615.14 606.23 o -2 8 2 4513.10 4669.19 276.36 o 0 8 2 1073.35 1244.90 118.24 o 2 8 2 11913.41 11972.09 642.06 o 4 8 2 8704.78 8208.15 404.00 o 6 8 2 272.93 322.29 77.33 o 8 8 2 741.85 770.65 119.50 o 10 8 2 5638.83 5084.79 422.65 o -9 9 2 7878.69 7719.10 906.86 o -7 9 2 11173.30 9853.41 615.47 o -5 9 2 3913.46 3778.31 266.67 o -3 9 2 11972.87 11168.39 691.76 o -1 9 2 9983.47 10329.74 761.00 o 1 9 2 14692.81 15093.73 802.15 o 3 9 2 9612.12 9916.26 541.06 o 5 9 2 6273.30 6033.52 399.25 o 7 9 2 2783.97 3291.32 304.61 o 9 9 2 7715.09 7393.29 582.38 o -8 10 2 5835.12 5006.93 337.63 o -6 10 2 296.77 310.99 72.57 o -4 10 2 719.95 758.85 98.50 o -2 10 2 6381.92 7023.97 528.36 o 0 10 2 6191.07 6111.50 358.78 o 2 10 2 572.09 594.29 83.33 o 4 10 2 4525.75 4460.00 269.11 o 6 10 2 3831.16 3952.12 344.61 o 8 10 2 3543.58 3445.51 344.72 o -5 11 2 712.96 727.78 98.71 o -3 11 2 5019.81 4591.11 315.79 o -1 11 2 18108.34 20878.87 1140.38 o 1 11 2 4012.30 3942.04 321.85 o 3 11 2 910.87 1045.70 166.54 o 5 11 2 8516.02 9152.08 602.50 o -4 12 2 2335.26 2416.21 198.71 o -2 12 2 3075.78 2960.49 232.37 o 0 12 2 4691.36 4389.74 441.28 o 2 12 2 310.44 423.01 125.22 o 4 12 2 1428.38 1593.29 165.51 o 1 0 3 29109.35 34701.29 2043.32 o 3 0 3 399.75 344.56 170.25 o 5 0 3 2854.61 2899.17 254.24 o 7 0 3 17960.77 19875.65 1465.55 o 9 0 3 2951.39 2736.64 267.49 o 11 0 3 328.52 337.39 112.53 o -10 1 3 5347.01 4623.89 404.70 o -8 1 3 5971.16 5403.43 448.66 o -6 1 3 6752.86 6711.64 534.25 o -4 1 3 1387.90 1336.35 136.55 o -2 1 3 9340.33 8876.17 514.68 o 0 1 3 30612.17 38982.51 2293.28 o 2 1 3 3064.13 3281.30 258.44 o 4 1 3 2959.13 3741.34 987.08 o 6 1 3 17406.42 19726.59 1445.96 o 8 1 3 15963.04 4216.25 9170.05 o 10 1 3 330.85 244.83 128.48 o -11 2 3 12084.69 12291.48 1438.11 o -9 2 3 1015.32 1026.26 156.09 o -7 2 3 491.82 508.08 121.84 o -5 2 3 13912.13 14354.68 1064.68 o -3 2 3 12746.79 12870.08 949.94 o -1 2 3 2890.11 2914.97 180.22 o 1 2 3 8145.53 8289.83 811.21 o 3 2 3 7175.56 7178.89 351.51 o 5 2 3 4593.90 4214.46 487.48 o 7 2 3 11135.20 14083.67 1465.80 o 9 2 3 4047.62 4590.13 557.55 o 11 2 3 7.42 -60.81 86.92 o -10 3 3 6272.84 6063.29 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