#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226455.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_2226455_Fobs loop_ _publ_author_name 'Tsai, Yi-Fang' 'Hsu, Hua-Fen' 'Hsu, Kuei-Fang' 'Wang, Ju-Chun' _publ_section_title ; Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1H-4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III) acetonitrile tetrasolvate ; _journal_coeditor_code HB5425 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m844 _journal_volume 66 _journal_year 2010 _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 126.359 _cell_angle_gamma 90.000 _cell_length_a 27.0867 _cell_length_b 14.6525 _cell_length_c 22.0590 _exptl_crystal_F_000 2824.00 _reflns_d_resolution_high 0.7469 _[local]_cod_data_source_file hb5425Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 526.18 _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 232515.88 305897.13 11841.93 o 4 0 0 10238.39 10073.84 420.17 o 6 0 0 34306.86 44429.94 1741.32 o 8 0 0 39508.64 49135.13 1928.70 o 10 0 0 17689.45 17687.33 749.86 o 12 0 0 11568.71 11947.31 553.67 o 14 0 0 3106.57 3018.43 299.54 o 16 0 0 131.23 -8.47 216.18 o 18 0 0 585.90 621.10 256.51 o 20 0 0 16200.14 15351.00 753.25 o 22 0 0 407.78 189.08 271.75 o 24 0 0 900.02 685.82 292.08 o 26 0 0 97.37 -285.31 312.75 o 28 0 0 1627.65 1852.80 382.89 o 1 1 0 102651.51 123730.30 2686.60 o 3 1 0 33782.11 43503.06 879.50 o 5 1 0 28769.70 31754.37 887.06 o 7 1 0 194.98 175.00 51.98 o 9 1 0 37.32 25.28 53.17 o 11 1 0 5292.53 4967.43 224.56 o 13 1 0 1809.53 1614.06 158.58 o 15 1 0 896.80 1007.09 157.15 o 17 1 0 1138.85 1090.18 185.35 o 19 1 0 141.91 452.89 175.43 o 21 1 0 1014.48 923.89 194.64 o 23 1 0 53.10 -24.21 194.15 o 25 1 0 379.94 873.22 224.93 o 27 1 0 1185.52 1723.72 372.39 o 29 1 0 746.09 654.74 261.59 o 0 2 0 58230.52 69243.92 1934.74 o 2 2 0 922.12 685.29 32.01 o 4 2 0 1138.04 2172.20 91.44 o 6 2 0 630.92 483.30 64.99 o 8 2 0 14990.38 16265.67 394.13 o 10 2 0 64.97 219.81 67.30 o 12 2 0 46.30 -2.16 71.76 o 14 2 0 25080.20 23884.89 581.18 o 16 2 0 11434.77 10302.52 537.75 o 18 2 0 319.70 308.13 179.22 o 20 2 0 1766.24 1706.05 243.12 o 22 2 0 268.34 -46.32 273.62 o 24 2 0 271.51 50.26 218.55 o 26 2 0 4782.40 5655.14 359.87 o 28 2 0 999.59 664.35 250.25 o 1 3 0 8083.07 9576.90 180.79 o 3 3 0 21312.81 25841.42 519.97 o 5 3 0 71200.37 74617.76 2096.23 o 7 3 0 2317.82 2851.26 142.79 o 9 3 0 4651.20 4430.41 165.70 o 11 3 0 6046.00 6091.71 198.12 o 13 3 0 18627.31 17895.29 450.60 o 15 3 0 31513.32 28405.99 686.34 o 17 3 0 256.87 347.77 175.40 o 19 3 0 482.87 446.81 203.81 o 21 3 0 3509.56 3723.72 283.95 o 23 3 0 244.51 274.14 250.91 o 25 3 0 1581.61 1570.49 239.90 o 27 3 0 2418.19 3326.52 296.92 o 0 4 0 14621.37 14998.87 448.75 o 2 4 0 17319.08 20413.34 304.53 o 4 4 0 4505.50 5559.18 140.77 o 6 4 0 3165.70 3345.99 104.93 o 8 4 0 3.27 84.13 61.47 o 10 4 0 266.01 208.82 72.33 o 12 4 0 4034.65 3633.82 163.58 o 14 4 0 4720.22 4719.58 200.02 o 16 4 0 973.74 641.46 115.24 o 18 4 0 296.85 286.84 250.58 o 20 4 0 55.61 -67.05 338.67 o 22 4 0 2.88 196.60 194.43 o 24 4 0 228.60 252.41 237.36 o 26 4 0 3.26 51.75 241.06 o 28 4 0 0.56 -247.90 295.62 o 1 5 0 4774.10 4212.14 138.95 o 3 5 0 4713.22 4031.11 100.54 o 5 5 0 77810.58 85558.37 1927.38 o 7 5 0 57393.88 60732.96 1376.62 o 9 5 0 252.17 146.15 58.51 o 11 5 0 4376.26 4234.98 170.54 o 13 5 0 2198.63 2183.46 112.15 o 15 5 0 2249.81 2093.47 139.95 o 17 5 0 595.30 239.40 175.13 o 19 5 0 1703.70 1621.98 201.51 o 21 5 0 94.65 4.97 194.82 o 23 5 0 1030.77 1111.69 159.24 o 25 5 0 13.83 -18.24 154.74 o 27 5 0 641.00 835.55 227.77 o 0 6 0 1.41 -30.75 76.31 o 2 6 0 5495.41 6845.42 174.58 o 4 6 0 2219.89 2882.48 99.86 o 6 6 0 13577.14 13053.44 328.06 o 8 6 0 13492.71 14659.03 319.78 o 10 6 0 18387.26 18520.48 398.88 o 12 6 0 30905.35 30073.79 623.69 o 14 6 0 1002.81 867.35 99.10 o 16 6 0 242.04 343.36 134.68 o 18 6 0 3638.59 3634.33 186.75 o 20 6 0 4700.86 4907.32 232.53 o 22 6 0 1388.34 1492.72 176.05 o 24 6 0 1179.23 1346.06 175.49 o 26 6 0 0.22 -164.74 164.74 o 1 7 0 9049.56 9823.65 236.44 o 3 7 0 7321.00 9079.95 323.05 o 5 7 0 6168.08 7519.94 178.00 o 7 7 0 2336.82 2040.92 75.60 o 9 7 0 11545.97 10750.53 257.17 o 11 7 0 6248.33 6288.54 189.46 o 13 7 0 11705.31 12011.65 294.99 o 15 7 0 24720.38 23333.19 506.36 o 17 7 0 8394.30 7692.84 229.59 o 19 7 0 3554.00 3885.65 204.88 o 21 7 0 7281.34 7608.49 284.81 o 23 7 0 1749.56 1811.30 175.74 o 25 7 0 154.77 39.68 165.51 o 27 7 0 11.76 359.07 250.85 o 0 8 0 14610.27 16596.25 716.99 o 2 8 0 3018.41 2967.14 184.28 o 4 8 0 11864.38 11436.31 490.14 o 6 8 0 8914.83 8766.91 188.12 o 8 8 0 5505.41 5290.96 143.53 o 10 8 0 396.55 51.24 160.74 o 12 8 0 5907.08 5630.51 191.63 o 14 8 0 147.35 -168.17 215.26 o 16 8 0 768.89 516.70 136.99 o 18 8 0 625.70 518.95 131.47 o 20 8 0 11973.52 12024.69 369.15 o 22 8 0 3516.70 3789.41 423.89 o 24 8 0 0.65 69.38 220.62 o 26 8 0 761.91 1128.33 261.75 o 1 9 0 23987.21 24581.75 525.05 o 3 9 0 7147.46 6685.76 270.10 o 5 9 0 7284.04 6964.21 240.72 o 7 9 0 10132.29 9020.19 262.18 o 9 9 0 1180.58 1250.08 83.44 o 11 9 0 4289.45 4110.39 144.58 o 13 9 0 2160.40 1898.93 121.72 o 15 9 0 3875.43 4089.68 266.79 o 17 9 0 984.90 889.91 150.77 o 19 9 0 219.29 392.58 195.46 o 21 9 0 5.70 203.50 202.97 o 23 9 0 8.45 2.03 216.84 o 25 9 0 414.06 573.59 271.41 o 0 10 0 22357.95 21303.39 663.30 o 2 10 0 9454.24 9113.92 248.20 o 4 10 0 11381.09 10833.68 325.77 o 6 10 0 17192.61 16466.59 450.13 o 8 10 0 4267.71 3547.06 186.15 o 10 10 0 500.36 403.14 118.50 o 12 10 0 1195.02 1287.40 133.23 o 14 10 0 2406.74 2302.63 209.33 o 16 10 0 1722.31 1694.99 203.05 o 18 10 0 15.86 -243.80 243.80 o 20 10 0 2098.68 2330.17 241.24 o 22 10 0 4.42 -235.76 281.92 o 24 10 0 1035.67 1112.58 258.44 o 1 11 0 2833.28 2772.34 140.17 o 3 11 0 116.34 212.36 127.41 o 5 11 0 11596.95 11839.96 365.77 o 7 11 0 9024.55 8471.52 302.96 o 9 11 0 7.92 -42.18 130.72 o 11 11 0 280.78 358.11 100.47 o 13 11 0 42.50 -37.84 135.11 o 15 11 0 2110.47 2385.38 230.35 o 17 11 0 2834.23 2728.93 239.63 o 19 11 0 1396.10 1496.25 223.75 o 21 11 0 132.72 125.06 206.33 o 23 11 0 768.71 1080.90 355.96 o 0 12 0 464.85 606.48 174.87 o 2 12 0 48.69 164.91 118.01 o 4 12 0 428.21 407.14 140.36 o 6 12 0 379.83 404.13 139.41 o 8 12 0 8602.50 8184.96 386.99 o 10 12 0 1983.13 1779.70 164.07 o 12 12 0 643.80 761.35 178.97 o 14 12 0 818.67 681.01 282.60 o 16 12 0 1.97 -138.02 188.80 o 18 12 0 1142.44 1673.93 260.91 o 20 12 0 4808.62 5701.69 357.11 o 22 12 0 2532.35 2634.74 396.45 o 1 13 0 37.80 -86.54 115.06 o 3 13 0 19124.59 19470.57 531.66 o 5 13 0 170.57 258.26 141.66 o 7 13 0 61.81 35.02 139.60 o 9 13 0 4328.52 4250.57 234.44 o 11 13 0 22.01 -54.05 150.66 o 13 13 0 127.35 24.12 193.69 o 15 13 0 1403.26 1318.88 227.66 o 17 13 0 680.29 530.06 220.08 o 19 13 0 220.98 493.42 211.25 o 21 13 0 1455.97 1557.90 251.39 o 0 14 0 852.46 930.55 565.19 o 2 14 0 618.80 520.09 149.41 o 4 14 0 1729.30 1979.34 232.05 o 6 14 0 3486.38 3753.82 212.99 o 8 14 0 997.21 988.57 165.69 o 10 14 0 115.12 99.65 158.52 o 12 14 0 53.20 -35.01 169.77 o 14 14 0 1525.74 1690.13 241.97 o 16 14 0 556.64 438.20 224.98 o 18 14 0 12.95 18.54 232.22 o 20 14 0 150.53 366.21 222.95 o 1 15 0 57.05 160.34 131.41 o 3 15 0 1171.86 1255.85 174.32 o 5 15 0 582.20 535.17 164.67 o 7 15 0 1325.79 1360.79 179.96 o 9 15 0 412.45 202.61 167.68 o 11 15 0 4363.54 4517.23 252.04 o 13 15 0 2898.52 3268.22 284.56 o 15 15 0 200.83 798.01 242.77 o 17 15 0 219.63 206.64 240.07 o 0 16 0 15.59 -169.16 198.31 o 2 16 0 622.02 473.98 171.93 o 4 16 0 479.60 579.85 173.90 o 6 16 0 60.59 -163.22 163.22 o 8 16 0 1566.00 1741.66 199.59 o 10 16 0 617.27 290.77 181.74 o 12 16 0 9265.57 10965.81 498.36 o 14 16 0 3056.92 3020.16 299.98 o 16 16 0 1872.17 2082.12 369.85 o 1 17 0 31.95 -171.30 171.30 o 3 17 0 66.97 -5.60 175.58 o 5 17 0 33.41 -111.21 180.40 o 7 17 0 4.98 -190.55 190.55 o 9 17 0 41.03 78.04 190.38 o 11 17 0 211.65 32.85 196.86 o 13 17 0 2027.69 2415.45 291.83 o 0 18 0 1534.78 1666.10 401.19 o 2 18 0 3557.89 4520.21 508.34 o 4 18 0 403.42 287.62 204.95 o 6 18 0 772.02 725.57 209.56 o 8 18 0 256.66 84.52 228.14 o 10 18 0 295.37 174.17 449.89 o 1 19 0 3264.76 3671.04 345.26 o 3 19 0 3771.02 4104.64 281.96 o 5 19 0 123.13 78.15 215.05 o 7 19 0 39.60 11.45 212.46 o -29 1 1 1716.22 2306.79 540.96 o -27 1 1 9.75 290.28 228.69 o -25 1 1 0.19 -39.18 200.88 o -23 1 1 2168.17 2066.99 230.09 o -21 1 1 178.78 289.47 179.24 o -19 1 1 478.57 198.83 172.38 o -17 1 1 2426.44 2190.00 189.69 o -15 1 1 609.10 309.25 136.79 o -13 1 1 1359.12 1117.52 128.85 o -11 1 1 0.28 324.95 104.00 o -9 1 1 25255.60 24883.71 582.93 o -7 1 1 523.03 726.84 56.38 o -5 1 1 55079.03 62331.61 1113.71 o -3 1 1 1018.47 1145.28 33.20 o -1 1 1 5998.01 7687.11 136.22 o 1 1 1 27905.16 32366.26 750.11 o 3 1 1 2753.79 2147.16 103.10 o 5 1 1 7781.18 8529.29 228.04 o 7 1 1 6359.74 7147.58 198.98 o 9 1 1 4816.83 5102.31 218.31 o 11 1 1 7145.29 6643.61 270.94 o 13 1 1 32.14 36.67 132.13 o 15 1 1 26.61 82.65 154.08 o 17 1 1 5627.88 5227.54 300.08 o 19 1 1 327.37 161.48 179.42 o 21 1 1 1795.90 1645.39 251.42 o 23 1 1 373.29 425.39 345.96 o 25 1 1 255.36 -4.92 299.54 o 27 1 1 523.56 256.85 344.27 o -28 2 1 4.79 56.76 273.50 o -26 2 1 420.55 -37.15 211.52 o -24 2 1 280.81 471.84 411.53 o -22 2 1 227.45 411.91 189.96 o -20 2 1 826.52 622.61 180.79 o -18 2 1 46.73 169.35 176.71 o -16 2 1 5428.50 5062.10 274.22 o -14 2 1 641.34 694.24 88.02 o -12 2 1 842.45 1170.54 82.00 o -10 2 1 193.42 208.82 61.82 o -8 2 1 18291.98 18084.57 431.73 o -6 2 1 77.52 114.82 72.21 o -4 2 1 55098.63 55690.55 1095.38 o -2 2 1 1726.08 1360.30 38.34 o 0 2 1 2707.76 3081.60 73.07 o 2 2 1 3145.41 4345.78 210.42 o 4 2 1 76988.90 86936.87 2002.01 o 6 2 1 98.29 222.14 40.23 o 8 2 1 852.82 939.68 74.46 o 10 2 1 221.80 464.13 77.39 o 12 2 1 10434.50 10523.22 291.18 o 14 2 1 61.33 -49.77 143.49 o 16 2 1 177.98 397.46 175.03 o 18 2 1 6623.96 6855.43 333.32 o 20 2 1 344.48 68.65 351.04 o 22 2 1 1532.82 1527.58 220.24 o 24 2 1 1203.07 1204.35 231.69 o 26 2 1 47.14 72.30 233.31 o 28 2 1 66.53 76.91 254.67 o -29 3 1 809.75 1399.44 203.29 o -27 3 1 312.84 711.55 192.95 o -25 3 1 992.79 1530.04 229.22 o -23 3 1 8016.49 7584.40 370.70 o -21 3 1 260.42 496.58 205.85 o -19 3 1 867.01 645.52 185.81 o -17 3 1 5864.31 5681.47 302.48 o -15 3 1 19703.40 18425.07 467.71 o -13 3 1 12743.10 11298.26 305.19 o -11 3 1 2526.64 2381.45 158.43 o -9 3 1 449.76 449.95 61.56 o -7 3 1 8636.82 8094.95 185.17 o -5 3 1 22859.02 23547.02 475.92 o -3 3 1 6816.69 10314.32 222.01 o -1 3 1 2556.70 2732.62 94.44 o 1 3 1 5598.23 5965.61 169.42 o 3 3 1 37466.96 38844.03 907.06 o 5 3 1 29546.40 37224.82 872.37 o 7 3 1 71847.21 67998.49 1571.57 o 9 3 1 4118.85 4543.89 166.42 o 11 3 1 821.77 1168.70 96.16 o 13 3 1 1315.04 1370.40 109.79 o 15 3 1 281.69 113.42 204.40 o 17 3 1 50.14 109.87 176.43 o 19 3 1 520.04 458.82 304.79 o 21 3 1 2321.44 2365.45 229.89 o 23 3 1 2263.84 2303.57 247.97 o 25 3 1 1695.18 1949.64 259.23 o 27 3 1 1593.66 2116.35 280.69 o -28 4 1 1104.67 1253.88 194.23 o -26 4 1 728.97 803.75 172.59 o -24 4 1 3196.13 3829.80 213.88 o -22 4 1 5264.88 4959.50 384.76 o -20 4 1 121.85 -2.82 178.65 o -18 4 1 6726.71 5893.71 311.38 o -16 4 1 5291.50 4903.34 256.67 o -14 4 1 4786.34 4998.08 217.75 o -12 4 1 761.67 739.86 115.86 o -10 4 1 3342.66 3344.12 141.62 o -8 4 1 12549.51 14176.76 352.28 o -6 4 1 6547.63 6351.21 155.95 o -4 4 1 8184.71 8805.82 198.76 o -2 4 1 1528.63 2280.06 145.35 o 0 4 1 8117.80 8087.13 188.16 o 2 4 1 28989.41 24878.98 491.60 o 4 4 1 105.90 174.14 59.95 o 6 4 1 48703.27 48520.09 1130.90 o 8 4 1 2780.57 2801.18 125.81 o 10 4 1 905.94 1150.81 77.40 o 12 4 1 5852.70 5332.71 205.94 o 14 4 1 0.25 -26.73 102.78 o 16 4 1 1986.88 1796.27 230.41 o 18 4 1 3878.82 3710.79 245.96 o 20 4 1 3200.37 3463.62 255.77 o 22 4 1 838.20 798.60 213.43 o 24 4 1 699.33 1009.17 283.78 o 26 4 1 4587.81 5580.63 380.60 o -27 5 1 2.20 -64.02 251.65 o -25 5 1 316.72 352.18 158.55 o -23 5 1 450.87 538.39 230.25 o -21 5 1 37.76 35.65 128.08 o -19 5 1 0.38 113.65 122.29 o -17 5 1 18.79 -67.37 137.82 o -15 5 1 1852.22 1598.57 105.52 o -13 5 1 1290.48 1381.00 77.19 o -11 5 1 4594.55 4750.57 172.62 o -9 5 1 6414.43 6316.96 190.66 o -7 5 1 541.78 336.23 74.14 o -5 5 1 1787.84 1805.51 66.03 o -3 5 1 10657.90 10926.55 190.36 o -1 5 1 240.09 314.00 54.48 o 1 5 1 1552.34 1273.37 66.17 o 3 5 1 58.67 50.21 36.49 o 5 5 1 28904.01 29377.32 594.56 o 7 5 1 6602.82 6338.64 204.79 o 9 5 1 26727.02 27438.58 664.33 o 11 5 1 7151.42 7368.21 206.39 o 13 5 1 49.62 -113.94 136.55 o 15 5 1 1237.87 1135.44 130.89 o 17 5 1 6387.22 6473.91 330.09 o 19 5 1 3258.30 2759.89 236.17 o 21 5 1 119.94 78.81 286.15 o 23 5 1 0.78 63.47 216.20 o 25 5 1 48.03 27.53 159.16 o 27 5 1 22.40 382.07 216.48 o -28 6 1 1484.56 1964.13 206.65 o -26 6 1 113.52 -71.48 163.71 o -24 6 1 285.25 522.83 154.55 o -22 6 1 1644.42 1640.80 163.26 o -20 6 1 111.30 57.59 127.62 o -18 6 1 4012.74 4040.66 201.24 o -16 6 1 1274.16 1191.12 109.57 o -14 6 1 29106.57 27546.34 515.98 o -12 6 1 5046.49 4494.55 304.55 o -10 6 1 43787.34 41507.39 839.05 o -8 6 1 66724.64 64630.87 1282.18 o -6 6 1 2301.14 1750.38 70.95 o -4 6 1 8825.35 11877.43 227.76 o -2 6 1 3557.65 3790.67 122.37 o 0 6 1 10791.59 11337.13 254.44 o 2 6 1 8133.64 8895.00 259.73 o 4 6 1 271.09 454.63 44.64 o 6 6 1 18972.09 21030.20 439.26 o 8 6 1 1988.88 2280.13 115.58 o 10 6 1 16930.58 17476.60 453.97 o 12 6 1 36173.52 37636.11 780.55 o 14 6 1 34.99 -3.31 128.41 o 16 6 1 5980.95 5479.86 240.55 o 18 6 1 4774.29 4669.94 299.85 o 20 6 1 4562.09 4111.50 434.40 o 22 6 1 1268.90 1355.82 164.56 o 24 6 1 120.78 201.04 156.61 o 26 6 1 0.25 -151.70 172.24 o -27 7 1 417.06 890.14 259.96 o -25 7 1 409.82 396.51 231.15 o -23 7 1 41.86 -116.45 199.77 o -21 7 1 384.96 357.12 141.94 o -19 7 1 100.73 299.91 129.00 o -17 7 1 1747.25 1714.53 121.90 o -15 7 1 870.58 960.75 108.94 o -13 7 1 5479.46 4789.79 174.46 o -11 7 1 307.82 81.41 78.29 o -9 7 1 14395.97 13632.93 309.76 o -7 7 1 842.14 1092.84 65.51 o -5 7 1 2682.66 2392.40 98.42 o -3 7 1 7.72 -73.17 73.17 o -1 7 1 2657.43 2728.44 120.35 o 1 7 1 1564.47 1784.24 111.36 o 3 7 1 21168.07 22437.38 553.80 o 5 7 1 6397.16 5989.17 140.71 o 7 7 1 1919.94 1923.76 90.92 o 9 7 1 3328.94 3702.23 142.37 o 11 7 1 8900.54 8485.48 228.92 o 13 7 1 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