#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011749.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_2011749_Fobs loop_ _publ_author_name 'Pal, Satyanarayan' 'Pal, Samudranil' _publ_section_title ; [N-(4-Chlorobenzoyl)-N'-(picolinylidene)hydrazinato]dioxovanadium(V) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 141 _journal_page_last 142 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.636 _cell_angle_gamma 90.000 _cell_length_a 7.1139 _cell_length_b 39.5007 _cell_length_c 14.7094 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file bm1436Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SP32 VO2(pach)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 959.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 920939.19 804945.50 9846.19 o 4 0 0 60848.98 59647.46 833.32 o 6 0 0 511.77 553.59 108.02 o 8 0 0 127.45 380.17 109.59 o 1 1 0 7576.35 7157.90 117.05 o 2 1 0 7648.66 8034.77 151.96 o 3 1 0 1757.78 1623.22 64.47 o 4 1 0 1415.98 1197.54 92.20 o 5 1 0 1245.10 1076.70 99.00 o 6 1 0 341.07 124.11 130.12 o 7 1 0 14.23 91.15 113.78 o 8 1 0 0.19 120.97 131.69 o 1 2 0 2.07 -40.15 40.15 o 2 2 0 2225.16 2206.37 78.34 o 3 2 0 263.58 112.34 68.53 o 4 2 0 1440.58 1357.35 91.02 o 5 2 0 2228.34 2417.83 113.39 o 6 2 0 54.25 -98.48 133.92 o 7 2 0 241.72 387.76 98.74 o 8 2 0 12.33 151.31 137.06 o 1 3 0 2356.73 2164.25 54.67 o 2 3 0 33844.73 32914.62 454.72 o 3 3 0 6248.58 6132.08 119.79 o 4 3 0 11837.80 11553.37 210.55 o 5 3 0 1446.92 1292.09 102.92 o 6 3 0 1490.53 1346.37 121.62 o 7 3 0 630.27 750.02 108.02 o 8 3 0 13.37 -143.33 143.33 o 0 4 0 0.12 65.65 23.02 o 1 4 0 90.60 0.00 42.90 o 2 4 0 16.92 -31.39 71.27 o 3 4 0 750.46 745.18 58.59 o 4 4 0 268.52 354.41 81.08 o 5 4 0 2314.68 2256.19 114.95 o 6 4 0 381.58 481.00 116.52 o 7 4 0 232.34 246.52 126.72 o 8 4 0 86.33 -140.46 140.46 o 1 5 0 5555.24 5391.61 98.21 o 2 5 0 51780.61 53231.34 702.93 o 3 5 0 1701.83 1489.05 69.97 o 4 5 0 24340.22 25273.62 406.85 o 5 5 0 1996.42 1744.85 113.78 o 6 5 0 5447.71 5175.96 178.12 o 7 5 0 7.54 -34.79 128.16 o 8 5 0 462.16 538.68 119.92 o 0 6 0 4160.02 3600.60 69.70 o 1 6 0 79389.55 80225.08 1008.56 o 2 6 0 79169.74 85332.51 1088.73 o 3 6 0 21543.62 23687.14 360.43 o 4 6 0 14530.58 15862.92 270.19 o 5 6 0 1099.01 928.92 104.23 o 6 6 0 1880.66 1458.05 128.82 o 7 6 0 212.39 184.92 132.22 o 8 6 0 175.77 126.20 138.49 o 1 7 0 15199.57 14279.85 235.14 o 2 7 0 25257.08 25215.03 365.26 o 3 7 0 15659.20 15612.09 251.62 o 4 7 0 11570.43 11488.77 214.22 o 5 7 0 5608.70 5363.49 157.59 o 6 7 0 467.12 425.82 107.76 o 7 7 0 454.50 504.28 112.99 o 8 7 0 6.31 119.27 136.66 o 0 8 0 1.88 -31.39 52.97 o 1 8 0 73.98 -62.90 70.49 o 2 8 0 917.31 975.09 60.94 o 3 8 0 116.84 149.87 64.08 o 4 8 0 1011.17 885.24 86.71 o 5 8 0 1061.37 1150.85 107.37 o 6 8 0 165.52 263.52 101.75 o 7 8 0 91.56 64.47 127.12 o 8 8 0 320.41 19.36 149.87 o 1 9 0 1924.62 1746.81 71.54 o 2 9 0 1815.87 2110.50 70.62 o 3 9 0 7721.97 7841.22 152.36 o 4 9 0 955.23 1070.68 87.10 o 5 9 0 66.62 4.45 111.68 o 6 9 0 136.65 -61.86 127.12 o 7 9 0 24.78 -81.21 129.60 o 8 9 0 37.10 -97.17 140.59 o 0 10 0 54.57 126.72 50.87 o 1 10 0 327.17 261.69 53.49 o 2 10 0 753.85 816.71 56.23 o 3 10 0 866.98 834.76 72.32 o 4 10 0 1046.28 1113.32 84.74 o 5 10 0 2074.40 2138.49 118.22 o 6 10 0 138.34 40.80 124.37 o 7 10 0 228.00 117.96 133.13 o 8 10 0 0.07 -141.63 141.63 o 1 11 0 3293.52 3247.76 84.09 o 2 11 0 98.68 8.63 66.30 o 3 11 0 1394.42 1094.36 77.68 o 4 11 0 51.69 129.99 89.71 o 5 11 0 2445.20 2235.27 120.71 o 6 11 0 126.98 110.12 126.20 o 7 11 0 78.77 240.11 106.06 o 8 11 0 50.05 114.30 142.03 o 0 12 0 35806.93 38426.28 513.83 o 1 12 0 19378.87 19237.79 288.76 o 2 12 0 867.27 906.43 57.80 o 3 12 0 4690.50 4504.28 119.14 o 4 12 0 1900.72 1952.52 95.34 o 5 12 0 2499.34 2488.19 128.42 o 6 12 0 887.44 747.53 114.04 o 7 12 0 1345.57 1491.92 125.29 o 8 12 0 133.48 99.26 143.33 o 1 13 0 3653.23 3945.33 89.06 o 2 13 0 151.25 91.02 65.39 o 3 13 0 6474.58 6035.82 136.40 o 4 13 0 197.56 298.96 78.86 o 5 13 0 2149.73 2085.26 122.67 o 6 13 0 687.20 708.17 108.94 o 7 13 0 236.60 415.48 111.68 o 8 13 0 72.25 -151.31 151.31 o 0 14 0 111.13 109.07 60.94 o 1 14 0 129.79 188.45 48.91 o 2 14 0 234.02 132.61 70.75 o 3 14 0 32.68 -86.31 86.31 o 4 14 0 915.22 1100.63 90.89 o 5 14 0 161.67 218.79 120.05 o 6 14 0 48.25 114.17 119.92 o 7 14 0 32.43 -74.94 130.65 o 8 14 0 75.51 234.62 142.03 o 1 15 0 2483.73 2417.31 74.15 o 2 15 0 2983.13 3087.16 93.64 o 3 15 0 12856.02 12488.96 219.84 o 4 15 0 3197.87 3259.79 120.84 o 5 15 0 668.22 736.02 104.88 o 6 15 0 874.69 729.88 110.90 o 7 15 0 4.71 -6.93 134.18 o 0 16 0 41.76 32.30 60.29 o 1 16 0 483.08 479.30 52.44 o 2 16 0 479.01 524.16 68.14 o 3 16 0 67.99 -14.91 87.88 o 4 16 0 403.53 325.38 92.46 o 5 16 0 175.66 207.28 102.27 o 6 16 0 209.62 214.74 123.98 o 7 16 0 0.27 38.45 130.39 o 1 17 0 516.34 688.94 61.73 o 2 17 0 9690.37 9936.30 182.31 o 3 17 0 4845.59 5083.89 138.76 o 4 17 0 5364.86 5285.02 153.40 o 5 17 0 1008.49 1128.10 116.79 o 6 17 0 610.44 591.38 105.28 o 7 17 0 346.31 522.72 116.39 o 0 18 0 45957.53 47522.45 643.04 o 1 18 0 66429.05 68248.77 900.54 o 2 18 0 9542.54 10605.49 190.41 o 3 18 0 32141.19 32661.30 499.70 o 4 18 0 167.07 145.03 110.90 o 5 18 0 1015.97 1087.16 112.60 o 6 18 0 210.18 197.34 124.76 o 7 18 0 10.12 25.11 134.57 o 1 19 0 90.99 1345.58 75.85 o 2 19 0 2938.16 3064.14 103.05 o 3 19 0 297.03 479.04 82.26 o 4 19 0 1492.18 1518.08 105.80 o 5 19 0 209.50 273.85 101.61 o 6 19 0 342.16 300.40 105.02 o 7 19 0 14.38 -65.39 137.97 o 0 20 0 82.94 143.99 60.16 o 1 20 0 246.31 410.64 65.52 o 2 20 0 149.59 201.66 66.70 o 3 20 0 105.32 138.89 96.65 o 4 20 0 1041.63 1099.19 101.09 o 5 20 0 40.20 -69.44 121.23 o 6 20 0 144.79 299.35 99.78 o 7 20 0 54.39 69.97 140.33 o 1 21 0 469.79 457.99 67.74 o 2 21 0 196.41 88.28 84.22 o 3 21 0 3797.46 3314.06 119.66 o 4 21 0 182.13 94.68 115.61 o 5 21 0 278.64 211.08 98.48 o 6 21 0 179.31 230.17 132.87 o 7 21 0 202.80 89.71 140.85 o 0 22 0 18.02 31.91 74.54 o 1 22 0 150.73 212.12 64.47 o 2 22 0 255.79 146.86 88.28 o 3 22 0 295.25 328.65 85.27 o 4 22 0 356.47 457.73 100.57 o 5 22 0 141.35 13.86 122.54 o 6 22 0 295.34 211.73 133.26 o 7 22 0 13.78 -7.59 143.73 o 1 23 0 164.06 308.38 66.96 o 2 23 0 4115.17 3899.82 121.10 o 3 23 0 651.08 763.09 90.76 o 4 23 0 2431.09 2433.40 128.82 o 5 23 0 420.85 515.66 100.31 o 6 23 0 144.80 225.59 126.72 o 7 23 0 447.04 488.85 122.67 o 0 24 0 20161.73 22275.91 356.89 o 1 24 0 53.07 71.80 80.69 o 2 24 0 7380.48 8233.17 177.99 o 3 24 0 824.77 748.84 95.34 o 4 24 0 831.68 954.81 114.69 o 5 24 0 44.21 32.04 115.74 o 6 24 0 24.30 84.61 127.64 o 7 24 0 29.65 125.55 113.52 o 1 25 0 103.31 119.01 89.71 o 2 25 0 4798.64 4877.91 138.76 o 3 25 0 277.48 216.57 116.26 o 4 25 0 2280.32 2327.60 128.16 o 5 25 0 1.83 -122.15 122.15 o 6 25 0 306.69 349.44 112.47 o 7 25 0 67.58 131.69 143.07 o 0 26 0 6.73 161.90 87.88 o 1 26 0 25.38 -32.56 89.32 o 2 26 0 41.61 181.91 84.74 o 3 26 0 2.20 -37.27 116.65 o 4 26 0 175.24 294.25 104.36 o 5 26 0 80.81 -88.67 121.36 o 6 26 0 6.22 56.37 131.96 o 1 27 0 326.11 238.93 79.64 o 2 27 0 728.15 744.65 91.68 o 3 27 0 1230.80 1172.17 110.12 o 4 27 0 502.83 395.74 106.98 o 5 27 0 10.48 15.56 122.15 o 6 27 0 126.42 225.99 133.52 o 0 28 0 121.97 227.55 74.15 o 1 28 0 0.85 145.03 80.69 o 2 28 0 431.10 470.80 88.67 o 3 28 0 1.22 302.36 93.90 o 4 28 0 111.33 210.95 115.09 o 5 28 0 59.24 -9.55 132.61 o 6 28 0 16.47 224.55 112.08 o 1 29 0 143.30 144.51 99.91 o 2 29 0 48.54 112.08 109.07 o 3 29 0 2.41 120.97 116.00 o 4 29 0 0.97 118.62 114.95 o 5 29 0 1.69 75.59 122.41 o 6 29 0 73.82 37.40 139.28 o 0 30 0 11306.22 10288.35 211.73 o 1 30 0 3832.88 3771.79 134.70 o 2 30 0 1677.56 1638.13 115.35 o 3 30 0 1258.37 1332.90 114.30 o 4 30 0 102.85 181.78 116.52 o 5 30 0 22.05 33.74 127.90 o 6 30 0 48.36 -41.98 139.41 o 1 31 0 89.33 144.38 91.41 o 2 31 0 291.70 289.81 100.05 o 3 31 0 153.48 175.77 116.13 o 4 31 0 37.68 36.88 119.40 o 5 31 0 16.25 44.86 126.20 o 6 31 0 49.31 62.38 146.08 o 0 32 0 38.82 108.81 110.51 o 1 32 0 84.39 -112.08 112.08 o 2 32 0 0.01 31.26 116.79 o 3 32 0 10.21 70.75 115.35 o 4 32 0 110.06 189.24 121.49 o 5 32 0 29.18 -49.57 136.14 o 6 32 0 18.77 51.79 136.40 o 1 33 0 254.98 215.78 95.73 o 2 33 0 14.41 0.00 111.55 o 3 33 0 507.61 580.92 104.23 o 4 33 0 7.79 0.00 124.11 o 5 33 0 15.71 18.18 132.87 o 0 34 0 19.12 -53.62 112.73 o 1 34 0 2.88 -70.23 110.64 o 2 34 0 83.86 -64.21 111.82 o 3 34 0 0.31 -30.21 117.05 o 4 34 0 17.34 100.05 97.56 o 5 34 0 91.65 265.22 112.47 o 1 35 0 493.09 431.70 96.12 o 2 35 0 80.88 215.78 90.89 o 3 35 0 480.63 647.22 106.45 o 4 35 0 2.89 82.26 127.90 o 5 35 0 473.19 622.51 120.58 o 0 36 0 612.17 653.63 100.57 o 1 36 0 2534.58 2666.44 128.29 o 2 36 0 112.36 315.05 91.02 o 3 36 0 937.85 952.07 114.82 o 4 36 0 2.71 -116.39 123.06 o 5 36 0 32.21 58.59 137.32 o 1 37 0 9.24 92.59 109.59 o 2 37 0 22.20 109.20 91.02 o 3 37 0 65.00 165.57 121.49 o 4 37 0 19.91 43.55 132.22 o 5 37 0 41.84 -20.01 140.46 o 0 38 0 54.84 88.41 112.34 o 1 38 0 19.74 122.80 110.12 o 2 38 0 0.04 92.72 114.30 o 3 38 0 16.11 -75.07 127.51 o 4 38 0 102.19 0.00 134.57 o 1 39 0 115.61 191.98 113.25 o 2 39 0 34.69 211.21 116.26 o 3 39 0 208.65 239.06 125.29 o 4 39 0 135.54 34.53 141.63 o 0 40 0 0.94 158.11 112.73 o 1 40 0 50.34 -28.77 116.13 o 2 40 0 0.15 20.53 102.14 o 3 40 0 129.10 268.10 109.98 o 4 40 0 2.47 -137.84 142.16 o 1 41 0 198.06 191.98 120.58 o 2 41 0 158.37 255.80 107.37 o 3 41 0 156.58 97.04 136.53 o 4 41 0 33.55 -105.15 142.03 o 0 42 0 4913.09 4814.35 168.84 o 1 42 0 300.19 47.86 128.95 o 2 42 0 1240.50 1327.27 127.12 o 3 42 0 81.57 -42.24 134.70 o 1 43 0 4.83 91.81 128.42 o 2 43 0 47.18 -26.29 130.26 o 3 43 0 124.18 106.98 139.02 o 0 44 0 3.04 68.53 124.24 o 1 44 0 7.26 -91.15 125.16 o 2 44 0 11.16 -81.08 132.48 o 1 45 0 24.54 143.07 128.29 o 2 45 0 175.85 231.09 137.97 o 0 46 0 2.92 -99.91 126.46 o 1 46 0 28.30 213.69 119.92 o -7 0 1 620.45 575.43 106.72 o -5 0 1 7486.26 7444.31 178.51 o -3 0 1 1694.31 1775.58 65.26 o -1 0 1 56470.43 60797.39 761.00 o 1 0 1 50302.75 50957.48 646.18 o 3 0 1 1375.81 1501.47 65.65 o 5 0 1 2201.52 2233.31 114.82 o 7 0 1 300.78 108.15 120.05 o -8 1 1 1139.59 892.69 128.56 o -7 1 1 279.97 446.74 100.83 o -6 1 1 12608.11 11353.28 253.19 o -5 1 1 951.39 953.38 98.08 o -4 1 1 39169.37 39117.32 570.72 o -3 1 1 12.70 48.52 63.04 o -2 1 1 48429.77 48299.41 639.38 o -1 1 1 839.84 945.66 40.28 o 1 1 1 16.56 14.91 42.50 o 2 1 1 53404.25 53604.97 706.73 o 3 1 1 313.05 265.22 52.44 o 4 1 1 25475.99 25398.12 409.86 o 5 1 1 237.01 305.50 91.81 o 6 1 1 2787.55 2408.94 139.54 o 7 1 1 6.05 -9.55 124.11 o 8 1 1 173.70 -19.09 143.73 o -8 2 1 78.03 86.44 139.93 o -7 2 1 21.89 137.32 118.75 o -6 2 1 292.43 239.06 137.19 o -5 2 1 795.82 658.99 94.03 o -4 2 1 114.12 76.24 89.98 o -3 2 1 127.14 112.99 66.30 o -2 2 1 384.43 245.34 56.63 o -1 2 1 370.18 285.75 34.92 o 0 2 1 10.30 34.98 14.98 o 1 2 1 2165.87 2056.49 55.32 o 2 2 1 304.40 315.70 56.89 o 3 2 1 218.41 302.62 52.83 o 4 2 1 2775.67 2797.22 114.69 o 5 2 1 790.83 696.27 99.52 o 6 2 1 1954.01 1972.93 140.46 o 7 2 1 363.91 293.34 107.11 o 8 2 1 104.91 -11.51 152.62 o -8 3 1 417.65 431.44 120.58 o -7 3 1 33.34 -124.24 124.24 o -6 3 1 1328.63 1385.86 124.37 o -5 3 1 26.53 128.56 102.92 o -4 3 1 1855.09 1928.72 92.46 o -3 3 1 5381.30 5523.17 110.90 o -2 3 1 4368.82 4768.71 103.05 o -1 3 1 7429.53 8495.64 137.84 o 0 3 1 16487.31 16679.31 602.56 o 1 3 1 48716.02 50888.04 650.10 o 2 3 1 65375.71 69232.23 893.74 o 3 3 1 20395.04 19896.65 311.25 o 4 3 1 28876.64 30375.94 471.20 o 5 3 1 8009.56 7847.11 186.75 o 6 3 1 5141.71 4860.26 173.28 o 7 3 1 40.53 -126.46 126.46 o 8 3 1 500.51 401.62 121.23 o -8 4 1 0.13 18.96 133.13 o -7 4 1 35.66 -50.22 123.98 o -6 4 1 744.91 644.48 112.34 o -5 4 1 556.34 507.29 92.59 o -4 4 1 4390.89 4257.24 118.75 o -3 4 1 0.00 -4.71 64.74 o -2 4 1 13762.20 13272.46 216.18 o -1 4 1 6.88 -18.57 46.69 o 0 4 1 147.25 182.22 20.11 o 1 4 1 30.27 75.85 40.41 o 2 4 1 6979.42 7337.73 133.00 o 3 4 1 16.14 23.54 66.70 o 4 4 1 421.80 569.41 82.00 o 5 4 1 143.89 4.32 110.51 o 6 4 1 1681.03 1629.37 132.09 o 7 4 1 2.88 -123.19 123.19 o 8 4 1 114.30 100.05 143.73 o -8 5 1 10.81 -37.80 141.63 o -7 5 1 538.17 667.62 105.67 o -6 5 1 586.14 749.62 108.68 o -5 5 1 1770.77 1717.65 105.67 o -4 5 1 350.13 83.04 88.80 o -3 5 1 4723.19 4720.98 103.45 o -2 5 1 47.84 141.63 55.32 o -1 5 1 5969.28 5737.65 103.32 o 0 5 1 52.58 37.27 27.19 o 1 5 1 23.95 13.21 56.89 o 2 5 1 2230.44 2448.96 78.86 o 3 5 1 2576.37 2688.28 87.10 o 4 5 1 3387.24 3382.72 113.12 o 5 5 1 610.54 611.78 95.34 o 6 5 1 1683.73 1527.23 128.69 o 7 5 1 12.32 73.89 120.84 o 8 5 1 369.70 434.84 123.59 o -8 6 1 90.10 121.49 143.33 o -7 6 1 611.28 601.06 111.82 o -6 6 1 2.02 -94.03 125.81 o -5 6 1 125.72 158.77 107.24 o -4 6 1 6033.54 6374.80 146.86 o -3 6 1 324.92 275.03 55.32 o -2 6 1 79467.85 81174.40 1043.74 o -1 6 1 94745.40 93328.70 1172.43 o 0 6 1 122920.56 112996.38 3081.92 o 1 6 1 95447.88 98208.05 1234.29 o 2 6 1 62643.80 65942.09 857.78 o 3 6 1 177.30 169.49 58.72 o 4 6 1 108.93 892.30 78.34 o 5 6 1 1341.92 1351.34 108.28 o 6 6 1 1529.37 1587.52 128.42 o 7 6 1 303.78 239.06 130.12 o 8 6 1 621.31 692.21 126.46 o -8 7 1 111.48 -3.92 141.76 o -7 7 1 11.79 152.75 121.75 o -6 7 1 73.07 97.30 121.62 o -5 7 1 292.18 323.81 92.98 o -4 7 1 216.17 205.85 70.88 o -3 7 1 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