#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208819.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_2208819_Fobs loop_ _publ_author_name 'Singh, S. S.' 'Prasad, R. S.' 'Upreti, Shailesh' 'Jha, N. K.' 'Ramanan, A.' _publ_section_title ; Tetraphenylarsonium diisothiocyanatodibromonickelate(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1014 _journal_page_last m1015 _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 105.347 _cell_angle_gamma 90.000 _cell_length_a 13.5382 _cell_length_b 15.7796 _cell_length_c 23.0555 _exptl_crystal_F_000 2200.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ci2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2JHAm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.91 _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 107635.88 109930.26 5880.98 o 4 0 0 3946.22 4307.22 234.29 o 6 0 0 87443.13 93848.45 3833.94 o 8 0 0 2268.89 2017.66 92.33 o 10 0 0 9089.32 9734.76 190.62 o 12 0 0 16635.67 17622.28 282.30 o 14 0 0 6447.25 6676.44 210.05 o 1 1 0 434.93 1475.52 48.71 o 3 1 0 105.36 127.52 10.49 o 5 1 0 1612.92 2365.87 70.73 o 7 1 0 99.86 21.46 17.81 o 9 1 0 2995.96 2482.09 90.30 o 11 1 0 2133.18 1874.44 80.58 o 13 1 0 294.90 328.59 59.53 o 15 1 0 277.66 341.71 70.39 o 0 2 0 1101.81 386.33 25.07 o 2 2 0 3297.20 2441.51 100.94 o 4 2 0 4378.03 4141.88 146.18 o 6 2 0 142.63 91.85 17.63 o 8 2 0 2168.03 1682.72 52.02 o 10 2 0 123.14 54.33 31.27 o 12 2 0 419.45 448.73 55.85 o 14 2 0 467.30 520.00 70.69 o 1 3 0 14512.31 13338.99 465.48 o 3 3 0 12729.04 14864.36 622.60 o 5 3 0 72592.33 79758.08 2940.46 o 7 3 0 22427.70 24297.84 695.21 o 9 3 0 2536.98 2298.58 87.23 o 11 3 0 3353.70 3316.68 96.56 o 13 3 0 171.10 254.65 58.86 o 15 3 0 25.70 -6.11 74.71 o 0 4 0 474.68 365.70 27.47 o 2 4 0 67028.29 75945.66 3132.89 o 4 4 0 1368.76 1576.01 79.98 o 6 4 0 13642.26 15592.92 594.93 o 8 4 0 987.52 1103.90 42.72 o 10 4 0 9047.44 9263.82 291.52 o 12 4 0 9336.26 9861.26 382.51 o 14 4 0 291.03 300.56 79.91 o 1 5 0 12775.50 15765.67 540.02 o 3 5 0 13215.22 14368.51 625.45 o 5 5 0 4287.75 5397.98 246.28 o 7 5 0 15475.66 18312.74 834.84 o 9 5 0 818.63 763.86 44.46 o 11 5 0 180.95 168.74 59.23 o 13 5 0 1066.95 862.80 86.78 o 15 5 0 905.94 1087.36 105.86 o 0 6 0 7892.25 6040.29 371.02 o 2 6 0 9142.72 8269.25 332.43 o 4 6 0 1299.45 1020.20 48.59 o 6 6 0 7344.53 7263.18 331.92 o 8 6 0 11348.76 11891.55 606.43 o 10 6 0 3.27 23.82 39.03 o 12 6 0 6.59 -1.82 57.82 o 14 6 0 81.09 86.84 76.29 o 1 7 0 14296.07 12188.45 470.80 o 3 7 0 1265.65 1525.79 88.20 o 5 7 0 46160.13 47960.91 1907.54 o 7 7 0 35453.20 39552.93 1827.83 o 9 7 0 2086.40 1889.91 110.56 o 11 7 0 1361.07 1340.15 89.78 o 13 7 0 1836.72 1989.56 120.02 o 0 8 0 33.07 52.99 22.85 o 2 8 0 6391.72 6486.83 232.84 o 4 8 0 3825.27 4011.09 158.01 o 6 8 0 103.26 51.40 27.35 o 8 8 0 163.84 158.43 36.19 o 10 8 0 4030.56 3738.50 151.72 o 12 8 0 3364.91 2735.66 253.37 o 14 8 0 14.47 0.23 94.28 o 1 9 0 7922.03 6286.39 269.79 o 3 9 0 110.02 151.45 21.75 o 5 9 0 29188.42 30556.83 1578.32 o 7 9 0 15334.25 16032.32 802.57 o 9 9 0 1472.10 1422.00 77.84 o 11 9 0 1715.34 1649.21 108.48 o 13 9 0 810.86 1166.91 127.39 o 0 10 0 15898.13 15830.20 1016.71 o 2 10 0 11234.21 11401.45 484.90 o 4 10 0 279.97 267.05 35.89 o 6 10 0 103.19 135.43 34.56 o 8 10 0 944.86 1105.13 57.37 o 10 10 0 362.14 293.83 63.76 o 12 10 0 1328.40 1423.12 314.11 o 1 11 0 1.57 -6.46 22.70 o 3 11 0 4197.81 4147.41 297.03 o 5 11 0 3949.16 3711.02 170.83 o 7 11 0 2576.51 2278.66 122.01 o 9 11 0 168.53 204.45 61.76 o 11 11 0 142.39 95.17 65.75 o 0 12 0 18064.78 18891.75 1358.93 o 2 12 0 2643.39 2726.77 109.46 o 4 12 0 632.80 667.30 47.04 o 6 12 0 3068.21 3219.98 254.09 o 8 12 0 226.12 127.16 59.49 o 10 12 0 2203.88 2164.36 166.67 o 12 12 0 1068.76 1142.93 134.15 o 1 13 0 3507.58 3563.19 141.70 o 3 13 0 111.28 104.51 37.16 o 5 13 0 1803.63 1633.51 116.73 o 7 13 0 88.82 163.40 50.96 o 9 13 0 32.30 61.09 62.54 o 11 13 0 817.71 784.18 93.18 o 0 14 0 3528.43 3774.80 316.08 o 2 14 0 1170.22 1284.82 100.59 o 4 14 0 1.19 -18.50 40.39 o 6 14 0 799.10 854.69 81.58 o 8 14 0 457.90 453.19 75.59 o 10 14 0 196.33 143.94 76.65 o 1 15 0 89.72 139.85 50.81 o 3 15 0 1203.36 1300.96 116.81 o 5 15 0 885.64 902.89 69.78 o 7 15 0 638.03 405.62 64.99 o 9 15 0 1.72 28.18 70.61 o 0 16 0 4467.17 5447.03 273.90 o 2 16 0 893.22 1052.52 91.15 o 4 16 0 73.97 71.90 66.30 o 6 16 0 2143.92 2599.43 109.02 o 8 16 0 362.14 345.45 81.63 o 1 17 0 186.14 223.38 83.71 o 3 17 0 59.61 65.96 66.91 o 5 17 0 19.47 30.90 72.97 o 7 17 0 9.00 -36.53 73.06 o 0 18 0 90.38 43.31 128.79 o 2 18 0 3.99 -36.96 89.06 o 4 18 0 53.07 31.36 78.88 o 1 19 0 436.61 595.56 121.29 o -15 1 1 106.15 106.51 62.11 o -13 1 1 935.69 921.19 70.67 o -11 1 1 1091.43 1078.31 63.79 o -9 1 1 3165.03 3159.53 86.19 o -7 1 1 9742.46 11129.76 308.66 o -5 1 1 6800.89 7450.23 248.82 o -3 1 1 1110.86 1417.78 54.12 o -1 1 1 3429.66 4245.33 116.73 o 1 1 1 13878.84 14305.14 569.53 o 3 1 1 101926.55 109980.12 3719.84 o 5 1 1 18696.50 22874.81 498.86 o 7 1 1 9303.00 11672.89 194.85 o 9 1 1 10289.47 9773.67 231.55 o 11 1 1 150.42 196.54 47.43 o 13 1 1 35.74 29.46 53.79 o 15 1 1 1809.34 2076.74 111.40 o -14 2 1 7278.07 7293.02 152.18 o -12 2 1 10522.20 11288.00 277.79 o -10 2 1 5264.09 5340.98 120.33 o -8 2 1 16815.01 17143.85 446.14 o -6 2 1 7321.60 7058.06 189.52 o -4 2 1 1760.71 1264.62 62.38 o -2 2 1 141784.44 136211.30 5868.55 o 0 2 1 86130.06 76854.85 3219.30 o 2 2 1 31738.39 30297.47 1298.20 o 4 2 1 2733.91 3374.66 108.47 o 6 2 1 7451.14 7690.52 214.72 o 8 2 1 5044.93 5664.37 150.12 o 10 2 1 9054.20 9294.83 214.23 o 12 2 1 2681.05 2879.67 99.08 o 14 2 1 42.73 -10.14 58.09 o -15 3 1 38.13 84.62 75.00 o -13 3 1 75.97 50.75 51.84 o -11 3 1 90.82 15.26 40.87 o -9 3 1 10960.94 13023.05 221.68 o -7 3 1 19.77 111.57 20.80 o -5 3 1 3730.39 2422.17 96.63 o -3 3 1 1170.18 1668.35 68.41 o -1 3 1 1381.02 2937.14 73.60 o 1 3 1 96369.09 85727.59 4423.39 o 3 3 1 32600.70 32051.31 1403.30 o 5 3 1 18762.53 22969.76 928.20 o 7 3 1 16666.42 15968.22 509.88 o 9 3 1 11406.71 11042.21 243.10 o 11 3 1 4134.51 4250.58 110.81 o 13 3 1 1359.57 1628.07 91.63 o 15 3 1 2180.93 2388.18 139.22 o -14 4 1 139.88 192.42 74.92 o -12 4 1 2681.67 2943.03 177.26 o -10 4 1 482.61 403.78 39.88 o -8 4 1 2691.47 2580.50 94.76 o -6 4 1 40047.42 39444.78 1509.13 o -4 4 1 3348.60 2370.26 115.53 o -2 4 1 52.32 68.69 9.75 o 0 4 1 59302.99 48552.39 1805.80 o 2 4 1 454.39 172.51 13.40 o 4 4 1 6900.04 8380.66 378.29 o 6 4 1 12045.42 11465.74 491.39 o 8 4 1 12096.97 12167.66 596.99 o 10 4 1 1498.64 1310.65 69.93 o 12 4 1 841.60 1002.56 70.84 o 14 4 1 1929.53 2334.18 127.26 o -15 5 1 283.79 195.52 96.08 o -13 5 1 5204.65 5386.25 153.31 o -11 5 1 522.71 622.34 56.38 o -9 5 1 9257.57 10152.91 361.74 o -7 5 1 43490.67 46583.25 1714.29 o -5 5 1 70861.05 72211.16 2900.13 o -3 5 1 3453.47 4573.38 177.66 o -1 5 1 24258.59 22589.89 791.75 o 1 5 1 62699.97 56844.91 2573.02 o 3 5 1 30027.64 36242.31 1725.82 o 5 5 1 22730.55 25413.56 1165.72 o 7 5 1 19369.96 19974.62 838.66 o 9 5 1 1434.98 1317.38 57.19 o 11 5 1 602.36 603.48 59.05 o 13 5 1 337.31 247.74 69.83 o 15 5 1 1155.50 901.21 106.10 o -14 6 1 1795.00 1514.29 135.28 o -12 6 1 2368.21 1923.58 108.19 o -10 6 1 1643.36 1537.03 78.58 o -8 6 1 375.44 345.65 31.16 o -6 6 1 124.36 58.73 20.53 o -4 6 1 80918.79 88565.59 3302.31 o -2 6 1 14544.98 14174.49 463.28 o 0 6 1 1760.07 2367.12 67.53 o 2 6 1 7064.47 5471.73 256.64 o 4 6 1 7757.32 7862.90 319.56 o 6 6 1 100.43 31.12 20.84 o 8 6 1 15986.82 16575.37 808.18 o 10 6 1 14689.47 14012.23 546.52 o 12 6 1 139.61 77.28 62.63 o 14 6 1 1351.27 1447.23 111.65 o -13 7 1 347.01 358.29 97.82 o -11 7 1 187.21 253.41 51.75 o -9 7 1 678.19 686.86 45.54 o -7 7 1 14723.75 16442.14 719.60 o -5 7 1 15715.55 16744.38 673.41 o -3 7 1 9896.41 11791.92 375.06 o -1 7 1 11673.12 10977.11 425.00 o 1 7 1 52.33 63.97 14.93 o 3 7 1 6505.44 7414.24 371.64 o 5 7 1 15766.65 16601.48 746.01 o 7 7 1 246.81 313.40 31.17 o 9 7 1 76.24 76.57 41.03 o 11 7 1 1015.09 965.96 80.84 o 13 7 1 65.08 43.68 69.17 o -14 8 1 92.43 28.39 94.69 o -12 8 1 155.99 140.03 84.55 o -10 8 1 39.37 28.02 43.66 o -8 8 1 748.15 746.72 46.99 o -6 8 1 292.46 348.22 34.47 o -4 8 1 7805.40 8495.77 313.38 o -2 8 1 9.93 140.57 65.72 o 0 8 1 35.34 22.04 15.65 o 2 8 1 738.08 797.80 41.92 o 4 8 1 2279.39 2450.45 146.79 o 6 8 1 411.64 392.78 31.40 o 8 8 1 148.43 101.06 39.24 o 10 8 1 26.03 1.49 43.45 o 12 8 1 69.22 57.79 67.05 o 14 8 1 16.13 48.93 92.85 o -13 9 1 467.05 468.61 106.15 o -11 9 1 4.10 -16.06 55.65 o -9 9 1 7567.39 7528.21 311.40 o -7 9 1 16191.99 16899.33 891.91 o -5 9 1 6636.96 6399.07 366.52 o -3 9 1 117.62 135.13 20.94 o -1 9 1 4127.87 3570.11 159.11 o 1 9 1 1059.10 1118.70 51.74 o 3 9 1 3594.14 3685.21 157.62 o 5 9 1 26331.72 28005.27 1456.76 o 7 9 1 64.49 119.65 34.68 o 9 9 1 25.81 -7.01 41.35 o 11 9 1 460.48 573.47 80.30 o 13 9 1 559.93 440.18 109.69 o -12 10 1 415.93 445.29 102.00 o -10 10 1 523.15 481.14 66.65 o -8 10 1 235.77 249.49 47.67 o -6 10 1 2402.72 2169.74 94.61 o -4 10 1 9862.99 9990.44 489.66 o -2 10 1 17495.82 17743.00 734.24 o 0 10 1 3568.85 3333.24 145.77 o 2 10 1 12677.54 12672.44 521.11 o 4 10 1 9732.80 10199.00 585.58 o 6 10 1 3138.50 2908.76 239.88 o 8 10 1 9426.41 9539.11 627.35 o 10 10 1 6954.62 7191.16 478.17 o 12 10 1 282.48 276.17 97.69 o -13 11 1 1158.76 1375.33 138.96 o -11 11 1 8.17 27.08 61.43 o -9 11 1 2413.37 2084.75 154.01 o -7 11 1 10633.42 10393.36 534.40 o -5 11 1 1784.11 1657.26 87.83 o -3 11 1 520.57 496.32 39.01 o -1 11 1 5841.95 5857.08 295.59 o 1 11 1 5636.56 5272.81 248.21 o 3 11 1 2034.98 2132.32 125.34 o 5 11 1 2849.97 2715.15 129.09 o 7 11 1 2347.66 2393.96 162.40 o 9 11 1 228.33 170.54 61.45 o 11 11 1 110.67 77.45 65.29 o -12 12 1 636.82 825.23 94.47 o -10 12 1 360.53 319.85 70.40 o -8 12 1 112.21 123.36 47.39 o -6 12 1 262.87 289.26 48.53 o -4 12 1 42.73 31.79 33.75 o -2 12 1 1087.09 1019.91 55.94 o 0 12 1 8778.89 8639.30 360.22 o 2 12 1 3858.30 3909.68 229.16 o 4 12 1 2729.68 2746.13 142.78 o 6 12 1 195.42 260.80 41.87 o 8 12 1 36.24 5.64 50.57 o 10 12 1 15.98 9.75 61.28 o 12 12 1 82.06 105.60 95.45 o -11 13 1 135.48 207.86 77.12 o -9 13 1 1514.95 1286.52 97.49 o -7 13 1 1514.65 1183.12 124.93 o -5 13 1 227.61 237.45 47.80 o -3 13 1 1886.94 1892.66 132.74 o -1 13 1 1045.19 938.21 51.80 o 1 13 1 6640.92 6629.00 114.58 o 3 13 1 11349.16 12148.16 293.87 o 5 13 1 435.84 417.97 47.20 o 7 13 1 297.82 341.79 65.87 o 9 13 1 1620.51 1573.10 136.81 o 11 13 1 66.41 58.14 73.75 o -10 14 1 14.44 37.40 70.33 o -8 14 1 4152.40 4144.32 260.85 o -6 14 1 121.66 153.02 51.17 o -4 14 1 146.68 27.41 42.76 o -2 14 1 10632.66 10404.37 429.92 o 0 14 1 5652.52 6215.90 389.82 o 2 14 1 190.74 264.65 51.25 o 4 14 1 1193.58 977.27 65.00 o 6 14 1 573.14 547.98 61.83 o 8 14 1 1036.22 848.13 104.06 o 10 14 1 1115.38 1090.99 101.67 o -9 15 1 167.41 166.64 77.06 o -7 15 1 60.99 84.16 57.04 o -5 15 1 177.63 215.67 54.17 o -3 15 1 2954.58 2815.43 96.18 o -1 15 1 18.74 30.97 53.32 o 1 15 1 85.95 124.44 51.62 o 3 15 1 661.36 680.27 77.24 o 5 15 1 5.93 -5.98 48.21 o 7 15 1 335.94 399.18 75.76 o 9 15 1 924.65 1041.62 100.01 o -8 16 1 9.56 -35.13 70.26 o -6 16 1 1.60 13.77 56.91 o -4 16 1 2.16 25.29 62.27 o -2 16 1 211.26 168.47 67.41 o 0 16 1 63.69 59.65 61.96 o 2 16 1 0.41 -7.50 59.69 o 4 16 1 26.59 15.10 64.38 o 6 16 1 78.63 89.26 56.33 o 8 16 1 137.76 105.79 74.68 o -7 17 1 595.66 694.98 95.79 o -5 17 1 31.65 59.56 73.42 o -3 17 1 180.08 192.87 76.86 o -1 17 1 5.46 9.56 65.17 o 1 17 1 394.51 344.35 97.22 o 3 17 1 1305.02 1442.71 131.85 o 5 17 1 1089.66 1188.21 103.99 o 7 17 1 34.72 4.28 97.50 o -4 18 1 334.23 329.15 86.27 o -2 18 1 2278.70 2522.89 166.43 o 0 18 1 847.38 718.49 116.42 o 2 18 1 54.31 17.46 90.73 o 4 18 1 715.14 653.37 111.15 o -1 19 1 471.35 421.14 109.76 o 1 19 1 227.34 387.08 108.08 o -16 0 2 2319.01 1930.81 154.71 o -14 0 2 1239.62 1060.35 107.80 o -12 0 2 6972.35 7285.77 187.96 o -10 0 2 3049.56 3141.17 119.89 o -8 0 2 726.24 722.37 48.16 o -6 0 2 181.54 62.79 40.38 o -4 0 2 2600.22 4595.69 358.49 o -2 0 2 74549.39 86018.55 6773.57 o 0 0 2 1638.83 1147.88 23.07 o 2 0 2 3422.69 6954.28 563.40 o 4 0 2 5819.93 4740.70 98.61 o 6 0 2 21009.91 23359.60 601.42 o 8 0 2 2897.49 3576.82 125.90 o 10 0 2 339.75 480.32 69.25 o 12 0 2 3471.69 3002.01 145.40 o 14 0 2 27.30 46.75 85.75 o -15 1 2 574.41 722.26 75.36 o -13 1 2 535.67 621.86 63.59 o -11 1 2 15559.39 16448.04 456.02 o -9 1 2 13983.94 14268.99 412.26 o -7 1 2 3972.90 3656.13 115.30 o -5 1 2 53148.63 53394.87 1917.75 o -3 1 2 707.44 390.19 18.05 o -1 1 2 3795.95 4915.48 188.57 o 1 1 2 129106.64 110756.43 7078.45 o 3 1 2 86751.12 90775.51 3396.30 o 5 1 2 13087.68 14076.01 317.81 o 7 1 2 42343.91 43586.82 756.33 o 9 1 2 5658.96 5571.26 129.15 o 11 1 2 776.84 822.40 61.07 o 13 1 2 4084.90 4355.49 123.78 o 15 1 2 1826.68 2208.42 112.90 o -14 2 2 576.26 530.09 82.49 o -12 2 2 1415.85 1631.08 81.99 o -10 2 2 2305.51 2187.90 58.36 o -8 2 2 335.59 218.40 24.96 o -6 2 2 4112.69 3003.15 89.00 o -4 2 2 39306.34 39096.95 1444.36 o -2 2 2 4224.83 4872.23 195.85 o 0 2 2 1797.13 953.97 17.62 o 2 2 2 313494.63 294495.88 14413.50 o 4 2 2 5126.40 4874.91 175.10 o 6 2 2 5301.80 5509.07 189.52 o 8 2 2 4356.85 3957.64 70.38 o 10 2 2 3863.86 3923.33 99.25 o 12 2 2 2.62 11.33 48.08 o 14 2 2 8.43 41.60 59.49 o -15 3 2 413.41 390.93 84.36 o -13 3 2 136.61 83.43 59.47 o -11 3 2 387.54 339.83 41.66 o -9 3 2 8840.42 8984.98 353.09 o -7 3 2 20934.29 21599.18 578.62 o -5 3 2 363.95 632.89 25.52 o -3 3 2 710.25 920.11 35.59 o -1 3 2 50818.83 58698.91 1834.35 o 1 3 2 183633.03 182034.38 11564.00 o 3 3 2 11105.60 12023.38 584.62 o 5 3 2 2.83 30.77 15.07 o 7 3 2 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