#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210879.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_2210879_Fobs loop_ _publ_author_name 'Prasad, R. S.' 'Singh, S. S.' 'Upreti, Shailesh' 'Jha, N. K.' 'Ramanan, A.' _publ_section_title ; Tetraphenylarsonium diiododiisothiocyanatocobaltate(II) ; _journal_coeditor_code BI2072 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2990 _journal_page_last m2991 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.472 _cell_angle_gamma 90.000 _cell_length_a 15.6992 _cell_length_b 13.9145 _cell_length_c 23.4645 _exptl_crystal_F_000 2340.00 _reflns_d_resolution_high 0.8381 _[local]_cod_data_source_file bi2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jha2m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 789.79 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -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' 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 59429.25 80135.15 2532.79 o 4 0 0 94191.15 77610.85 2471.80 o 6 0 0 28549.86 40713.56 921.38 o 8 0 0 33074.56 29560.97 693.46 o 10 0 0 2626.40 3509.19 139.99 o 12 0 0 3857.03 3084.99 236.87 o 14 0 0 1444.14 1265.95 400.93 o 16 0 0 81.34 64.48 140.35 o 1 1 0 4210.27 5706.12 192.23 o 3 1 0 17600.32 27718.89 506.18 o 5 1 0 591.52 1284.84 41.55 o 7 1 0 6069.94 7254.87 153.70 o 9 1 0 2172.49 2325.98 88.93 o 11 1 0 5956.14 5831.87 279.84 o 13 1 0 2522.08 2314.93 154.52 o 15 1 0 333.47 451.55 105.80 o 17 1 0 605.54 439.97 121.56 o 0 2 0 125008.42 105999.73 3269.07 o 2 2 0 14437.57 12446.03 217.70 o 4 2 0 60215.75 54778.05 858.28 o 6 2 0 9875.90 12805.93 223.53 o 8 2 0 24056.78 23082.51 390.62 o 10 2 0 670.94 1068.86 71.41 o 12 2 0 3406.99 3874.41 157.90 o 14 2 0 18.24 81.04 104.92 o 16 2 0 19.49 160.33 103.31 o 1 3 0 306.84 599.06 27.72 o 3 3 0 28.03 76.98 13.23 o 5 3 0 68106.13 77907.07 1302.81 o 7 3 0 25795.00 29388.01 482.63 o 9 3 0 1165.21 1054.00 73.71 o 11 3 0 1939.99 2323.69 105.98 o 13 3 0 1628.85 1615.19 142.99 o 15 3 0 55.19 72.74 92.46 o 17 3 0 835.63 880.62 159.00 o 0 4 0 26731.74 21872.03 497.13 o 2 4 0 23946.32 29841.37 475.87 o 4 4 0 43253.82 35824.58 571.82 o 6 4 0 5344.99 6137.40 131.18 o 8 4 0 19365.91 18054.63 336.91 o 10 4 0 2448.29 2121.07 95.93 o 12 4 0 19496.49 20160.58 485.51 o 14 4 0 1069.39 1077.86 97.08 o 16 4 0 403.98 617.62 121.29 o 1 5 0 1071.42 1121.95 43.67 o 3 5 0 101.13 82.88 21.24 o 5 5 0 7209.98 11808.56 207.58 o 7 5 0 3663.65 2947.42 85.16 o 9 5 0 459.82 537.55 58.10 o 11 5 0 1554.25 1731.78 97.52 o 13 5 0 20.02 -28.19 56.37 o 15 5 0 32.03 70.78 71.90 o 17 5 0 27.60 -12.04 115.97 o 0 6 0 14424.94 7078.87 186.28 o 2 6 0 8043.28 8259.13 163.27 o 4 6 0 34630.83 29579.50 481.83 o 6 6 0 5486.49 7447.08 152.94 o 8 6 0 22493.30 21973.22 447.66 o 10 6 0 3803.96 3980.25 142.58 o 12 6 0 12916.66 11978.22 294.87 o 14 6 0 1556.09 1673.33 115.55 o 16 6 0 811.86 986.84 122.46 o 1 7 0 8678.85 9092.50 179.95 o 3 7 0 10274.42 10059.40 184.57 o 5 7 0 39137.25 43999.25 709.45 o 7 7 0 18988.23 19962.45 409.05 o 9 7 0 970.24 880.85 72.86 o 11 7 0 1882.36 1885.32 105.11 o 13 7 0 1000.23 990.22 94.06 o 15 7 0 8.04 24.40 75.27 o 0 8 0 59442.88 55705.41 1255.59 o 2 8 0 11908.07 15001.50 282.69 o 4 8 0 9653.15 8825.48 169.60 o 6 8 0 3151.00 3150.49 109.29 o 8 8 0 1411.67 1303.73 81.28 o 10 8 0 1329.22 1291.14 89.85 o 12 8 0 19.09 112.83 63.20 o 14 8 0 76.81 -36.84 73.67 o 1 9 0 72.63 82.12 27.18 o 3 9 0 55.18 105.18 28.83 o 5 9 0 3355.42 3209.86 105.65 o 7 9 0 2979.41 2810.82 111.34 o 9 9 0 14.40 195.05 64.25 o 11 9 0 1531.83 1186.12 94.23 o 13 9 0 19.56 -6.98 71.56 o 15 9 0 67.99 80.37 100.65 o 0 10 0 45844.77 43574.64 1005.60 o 2 10 0 6800.28 7118.79 150.47 o 4 10 0 22879.08 22650.23 452.76 o 6 10 0 4852.54 4487.64 139.72 o 8 10 0 89.44 51.08 54.31 o 10 10 0 1368.28 1283.07 105.09 o 12 10 0 281.16 177.19 77.92 o 14 10 0 145.31 72.64 97.34 o 1 11 0 1914.55 2447.48 89.25 o 3 11 0 2107.53 1970.32 98.24 o 5 11 0 9060.23 9782.22 236.65 o 7 11 0 4191.23 3922.77 156.04 o 9 11 0 985.40 1012.84 107.27 o 11 11 0 560.88 537.78 91.52 o 13 11 0 689.25 509.75 133.00 o 0 12 0 5320.35 5609.33 223.52 o 2 12 0 54.28 0.32 43.29 o 4 12 0 3604.34 3699.48 145.23 o 6 12 0 282.27 207.23 62.63 o 8 12 0 2253.43 2681.58 140.96 o 10 12 0 78.32 43.41 82.07 o 12 12 0 299.02 378.89 103.18 o 1 13 0 892.87 984.19 86.39 o 3 13 0 397.36 301.36 74.78 o 5 13 0 855.99 1042.57 94.25 o 7 13 0 1545.82 1163.81 102.94 o 9 13 0 149.54 141.16 83.18 o 11 13 0 400.19 281.49 155.62 o 0 14 0 1851.16 1736.49 172.16 o 2 14 0 1496.94 1824.68 110.42 o 4 14 0 47.02 250.65 70.83 o 6 14 0 1007.16 711.24 115.74 o 8 14 0 412.13 659.61 107.69 o 1 15 0 24.85 -32.37 64.74 o 3 15 0 0.60 2.18 69.63 o 5 15 0 256.69 352.46 87.71 o 7 15 0 363.88 448.84 103.69 o 0 16 0 174.84 344.72 164.87 o 2 16 0 41.21 142.41 94.71 o 4 16 0 107.83 189.23 104.66 o -17 1 1 644.91 719.35 134.50 o -15 1 1 633.64 673.96 117.20 o -13 1 1 7191.32 8276.93 288.88 o -11 1 1 1324.83 1498.25 129.40 o -9 1 1 66461.57 67813.43 1164.15 o -7 1 1 24627.87 25796.48 427.43 o -5 1 1 26282.25 17233.33 287.26 o -3 1 1 12463.81 13706.95 223.88 o -1 1 1 6747.53 3047.42 76.74 o 1 1 1 28406.06 27853.34 506.54 o 3 1 1 2885.04 11023.33 182.85 o 5 1 1 11333.53 18709.52 308.13 o 7 1 1 25963.15 21548.36 423.22 o 9 1 1 1634.20 1973.62 93.06 o 11 1 1 21385.19 22020.14 507.58 o 13 1 1 1623.37 1437.60 130.89 o 15 1 1 3970.46 4278.27 224.46 o 17 1 1 747.98 835.24 141.42 o -16 2 1 121.10 95.90 124.39 o -14 2 1 3357.48 3133.69 156.99 o -12 2 1 3509.54 3276.20 128.35 o -10 2 1 288.02 473.66 43.83 o -8 2 1 12896.57 12413.02 226.15 o -6 2 1 3288.79 3931.75 88.33 o -4 2 1 20802.45 24065.63 386.32 o -2 2 1 135594.50 177806.83 2742.99 o 2 2 1 549.24 1435.55 42.99 o 4 2 1 3084.77 2543.73 62.73 o 6 2 1 874.65 1226.76 49.78 o 8 2 1 3262.03 4235.74 100.58 o 10 2 1 11129.37 11210.52 308.40 o 12 2 1 6081.07 6614.61 215.09 o 14 2 1 582.72 750.85 115.04 o 16 2 1 1418.79 1250.59 152.87 o -17 3 1 137.47 131.72 106.15 o -15 3 1 399.94 414.29 108.34 o -13 3 1 964.18 1059.92 91.05 o -11 3 1 1773.33 1769.48 101.66 o -9 3 1 2056.85 1366.05 57.09 o -7 3 1 11789.21 11898.11 213.70 o -5 3 1 77216.09 69410.91 1087.03 o -3 3 1 2640.61 3209.46 65.17 o 1 3 1 54703.44 51465.14 804.26 o 3 3 1 258825.84 287578.50 4749.80 o 5 3 1 23584.17 19522.18 347.20 o 7 3 1 13824.10 10982.69 198.20 o 9 3 1 16134.95 17337.32 364.96 o 11 3 1 904.28 1053.53 79.92 o 13 3 1 751.16 828.26 82.09 o 15 3 1 0.39 18.05 87.75 o 17 3 1 5.47 56.34 108.67 o -16 4 1 154.65 135.18 99.87 o -14 4 1 519.98 657.28 110.60 o -12 4 1 263.08 372.23 71.50 o -10 4 1 40.46 13.65 41.33 o -8 4 1 406.66 334.13 31.54 o -6 4 1 168.58 38.71 29.21 o -4 4 1 779.70 661.29 29.49 o -2 4 1 62.57 96.44 14.07 o 0 4 1 6672.52 6476.96 163.77 o 2 4 1 4587.08 6139.69 112.45 o 4 4 1 18350.96 28845.75 500.08 o 6 4 1 7102.42 8076.10 185.00 o 8 4 1 3817.22 3356.53 108.98 o 10 4 1 3356.47 2967.96 114.00 o 12 4 1 41.13 31.04 53.49 o 14 4 1 35.35 21.84 62.38 o 16 4 1 156.23 121.23 101.64 o -17 5 1 295.10 503.81 126.39 o -15 5 1 1044.98 906.30 95.46 o -13 5 1 54.61 -1.53 61.35 o -11 5 1 36.40 16.47 48.42 o -9 5 1 108.87 219.26 50.27 o -7 5 1 39830.09 45005.48 723.07 o -5 5 1 48604.02 43504.91 693.08 o -3 5 1 549.49 1881.31 50.90 o -1 5 1 152874.23 159015.08 2842.80 o 1 5 1 1774.85 1502.05 46.39 o 3 5 1 168041.44 176231.84 2730.57 o 5 5 1 76154.52 82154.12 1382.94 o 7 5 1 4583.31 2842.22 97.70 o 9 5 1 10393.95 10487.76 273.41 o 11 5 1 17.25 60.54 52.20 o 13 5 1 62.77 145.84 63.88 o 15 5 1 475.59 517.39 95.31 o -16 6 1 720.75 631.84 99.15 o -14 6 1 1165.03 1070.69 98.95 o -12 6 1 2360.05 1913.54 108.82 o -10 6 1 204.28 246.93 53.94 o -8 6 1 5728.26 7383.19 186.26 o -6 6 1 16.07 62.98 21.67 o -4 6 1 7164.97 9181.23 168.16 o -2 6 1 15321.20 15507.36 282.63 o 0 6 1 20733.60 23460.94 486.43 o 2 6 1 2951.66 2328.83 60.82 o 4 6 1 9024.21 7693.84 158.05 o 6 6 1 1005.20 1766.71 63.11 o 8 6 1 7110.33 6728.75 183.77 o 10 6 1 8003.05 7498.00 201.23 o 12 6 1 392.47 222.66 66.69 o 14 6 1 97.96 113.30 70.28 o 16 6 1 829.80 805.41 117.32 o -15 7 1 66.62 -3.00 90.23 o -13 7 1 16.10 55.72 62.06 o -11 7 1 1361.24 1550.99 106.69 o -9 7 1 8735.13 7857.56 203.18 o -7 7 1 1.81 6.48 36.28 o -5 7 1 15176.31 14140.06 248.59 o -3 7 1 2905.04 2119.14 65.46 o -1 7 1 49618.07 44133.79 753.78 o 1 7 1 222.81 84.51 23.17 o 3 7 1 40983.05 38934.40 627.37 o 5 7 1 2333.95 2078.91 61.83 o 7 7 1 15733.59 16028.82 343.60 o 9 7 1 2431.90 1999.86 98.24 o 11 7 1 1182.61 1358.72 94.24 o 13 7 1 531.63 762.92 88.81 o 15 7 1 0.23 -36.96 73.91 o -14 8 1 1938.78 2061.29 141.77 o -12 8 1 1000.97 1140.86 92.64 o -10 8 1 634.46 525.72 66.85 o -8 8 1 3170.56 3131.62 116.19 o -6 8 1 2211.22 2005.04 78.04 o -4 8 1 3504.32 4372.71 101.46 o -2 8 1 13152.46 13557.00 241.53 o 0 8 1 6322.66 5579.96 126.17 o 2 8 1 53.12 58.24 23.64 o 4 8 1 8612.06 8700.13 182.12 o 6 8 1 2147.63 2165.66 91.09 o 8 8 1 1515.72 1677.32 104.45 o 10 8 1 4399.48 4190.78 165.88 o 12 8 1 449.53 464.10 76.66 o 14 8 1 637.10 366.91 84.57 o -15 9 1 384.57 474.58 115.19 o -13 9 1 2603.17 2748.92 158.49 o -11 9 1 102.67 175.62 85.11 o -9 9 1 13243.17 12910.06 301.68 o -7 9 1 13862.01 14458.31 319.53 o -5 9 1 6364.20 6796.57 155.70 o -3 9 1 14396.38 12831.36 252.58 o -1 9 1 11242.33 9065.54 203.34 o 1 9 1 17304.48 17600.31 390.70 o 3 9 1 153.92 369.79 40.01 o 5 9 1 5789.39 5841.96 197.17 o 7 9 1 7697.40 7708.55 201.13 o 9 9 1 364.82 250.31 58.82 o 11 9 1 5889.09 5707.41 187.80 o 13 9 1 34.08 23.78 74.62 o -14 10 1 185.29 58.68 93.52 o -12 10 1 5.21 -0.78 70.37 o -10 10 1 381.67 295.71 73.27 o -8 10 1 59.48 27.31 60.09 o -6 10 1 91.52 121.64 44.57 o -4 10 1 412.79 617.91 51.45 o -2 10 1 542.69 596.09 44.79 o 0 10 1 6892.15 7413.84 167.37 o 2 10 1 481.54 423.11 46.41 o 4 10 1 4880.83 4557.68 139.64 o 6 10 1 33.60 87.04 51.03 o 8 10 1 146.72 141.48 56.28 o 10 10 1 374.85 350.54 78.91 o 12 10 1 18.42 84.52 75.96 o 14 10 1 6.24 35.35 85.39 o -13 11 1 1103.85 1033.42 134.81 o -11 11 1 67.38 -15.27 84.45 o -9 11 1 4982.73 5054.71 189.25 o -7 11 1 951.50 1204.27 94.14 o -5 11 1 1765.26 2075.78 118.41 o -3 11 1 2048.81 1854.49 78.28 o -1 11 1 1110.91 1023.68 63.42 o 1 11 1 202.43 236.96 45.94 o 3 11 1 1896.74 1861.23 89.76 o 5 11 1 813.90 726.28 75.26 o 7 11 1 2800.93 3228.17 128.74 o 9 11 1 754.90 615.03 85.29 o 11 11 1 1581.05 1518.67 125.28 o 13 11 1 40.75 114.68 83.53 o -12 12 1 236.02 199.15 99.71 o -10 12 1 72.53 -32.30 80.33 o -8 12 1 1686.69 1858.40 120.55 o -6 12 1 469.33 323.91 65.28 o -4 12 1 3161.23 3453.11 139.81 o -2 12 1 15578.76 14569.97 294.03 o 0 12 1 2299.41 2232.76 113.34 o 2 12 1 2373.55 2335.26 91.95 o 4 12 1 2607.23 2003.53 107.63 o 6 12 1 1617.65 1557.63 106.78 o 8 12 1 372.59 478.75 79.88 o 10 12 1 2630.09 2615.52 190.36 o 12 12 1 326.99 334.60 106.27 o -11 13 1 153.77 140.51 92.83 o -9 13 1 20.64 -1.21 79.80 o -7 13 1 277.47 289.54 97.29 o -5 13 1 3419.26 3684.73 187.12 o -3 13 1 87.23 113.49 64.56 o -1 13 1 7200.74 7795.90 188.86 o 1 13 1 1.33 5.59 45.71 o 3 13 1 7509.81 7430.59 221.16 o 5 13 1 4118.32 3960.77 232.71 o 7 13 1 48.59 155.43 65.16 o 9 13 1 518.92 566.35 101.05 o -8 14 1 49.33 35.84 83.49 o -6 14 1 57.55 -19.03 84.58 o -4 14 1 282.87 436.16 73.08 o -2 14 1 82.25 1.46 58.58 o 0 14 1 66.99 158.55 68.32 o 2 14 1 2.71 50.47 64.10 o 4 14 1 839.49 595.92 80.89 o 6 14 1 92.15 140.27 68.16 o 8 14 1 19.79 44.56 81.15 o -7 15 1 360.16 361.80 95.49 o -5 15 1 1016.92 1358.18 179.75 o -3 15 1 442.94 240.84 96.36 o -1 15 1 2976.07 3519.29 236.05 o 1 15 1 628.11 634.73 89.91 o 3 15 1 3578.00 4182.27 217.23 o 5 15 1 1647.53 1802.40 197.94 o 7 15 1 328.44 268.52 94.36 o -4 16 1 505.35 394.12 149.88 o -2 16 1 1575.45 1671.70 193.36 o 0 16 1 379.39 695.05 137.47 o 2 16 1 74.19 23.68 80.15 o 4 16 1 345.49 471.08 110.29 o -18 0 2 338.00 466.81 188.79 o -16 0 2 1913.01 2005.71 445.89 o -14 0 2 38.94 -36.72 217.33 o -12 0 2 7059.93 7331.26 466.20 o -10 0 2 116.94 201.40 53.95 o -8 0 2 6797.12 5152.40 262.29 o -6 0 2 917.63 231.52 73.55 o -4 0 2 28445.96 29110.74 765.12 o -2 0 2 151348.25 161955.16 3537.98 o 2 0 2 116201.76 116430.20 2545.43 o 4 0 2 122053.59 117014.30 2564.70 o 6 0 2 65830.45 59739.95 1335.08 o 8 0 2 84325.45 92864.51 2066.93 o 10 0 2 1043.56 1678.48 93.76 o 12 0 2 3477.05 4188.63 299.76 o 14 0 2 526.18 497.78 153.05 o 16 0 2 43.22 60.23 134.45 o -17 1 2 448.15 433.52 112.93 o -15 1 2 170.87 304.43 97.70 o -13 1 2 657.52 435.97 114.87 o -11 1 2 3425.28 4182.94 125.28 o -9 1 2 6143.42 6907.89 148.72 o -7 1 2 2236.08 2404.63 69.84 o -5 1 2 300.05 142.44 22.31 o -1 1 2 975.86 1823.67 41.73 o 1 1 2 48325.13 65033.70 1082.65 o 3 1 2 20271.58 28209.68 447.75 o 5 1 2 32.28 145.45 22.17 o 7 1 2 6385.90 5846.91 141.29 o 9 1 2 2736.96 3232.47 95.08 o 11 1 2 72.32 121.37 49.97 o 13 1 2 16.28 2.05 74.30 o 15 1 2 245.39 408.57 105.51 o 17 1 2 0.52 27.46 105.40 o -18 2 2 307.06 492.48 150.35 o -16 2 2 550.05 726.27 126.17 o -14 2 2 300.33 443.41 76.56 o -12 2 2 2293.29 2362.27 109.58 o -10 2 2 10156.50 10532.82 206.75 o -8 2 2 15686.97 14322.48 255.90 o -6 2 2 36409.64 29970.37 487.84 o -4 2 2 153.41 135.79 24.68 o -2 2 2 59444.88 50858.64 922.04 o 0 2 2 27849.69 17367.40 276.06 o 2 2 2 623761.25 730089.75 13047.40 o 4 2 2 79587.95 77066.96 1292.31 o 6 2 2 36298.64 31893.06 516.20 o 8 2 2 21570.52 22708.92 413.02 o 10 2 2 4495.25 4185.72 151.36 o 12 2 2 1942.23 2189.23 137.97 o 14 2 2 35.68 3.88 83.65 o 16 2 2 50.42 148.12 108.36 o -17 3 2 753.32 667.14 129.54 o -15 3 2 2042.78 1805.53 185.90 o -13 3 2 54.96 -27.94 55.87 o -11 3 2 7631.97 8114.99 210.57 o -9 3 2 11114.21 11798.00 221.21 o -7 3 2 4778.27 5017.86 108.29 o -5 3 2 14126.93 17851.23 295.90 o -3 3 2 1035.32 2739.11 58.31 o -1 3 2 5415.44 6428.97 111.51 o 3 3 2 12891.59 10483.07 212.77 o 5 3 2 4986.20 3944.86 105.68 o 7 3 2 1580.86 1311.69 56.14 o 9 3 2 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