#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219168.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_2219168_Fobs loop_ _publ_author_name 'Zuraini, Kadir' 'Ali, Hapipah M.' 'Puvaneswary, Subramaniam' 'Robinson, Ward T.' 'Ng, Seik Weng' _publ_section_title ; Bis{\m-2-(1H-indol-3-yl)-N'-[1-(5-methyl-2-oxidophenyl)ethylidene]acetohydrazidato}bis[aquazinc(II)] dimethyl sulfoxide tetrasolvate ; _journal_coeditor_code SI2100 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1047 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.519 _cell_angle_beta 84.920 _cell_angle_gamma 84.251 _cell_length_a 8.5271 _cell_length_b 8.8849 _cell_length_c 16.8279 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file si2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.19 _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' 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 1 0 0 2323.23 2787.68 176.52 o 2 0 0 6425.41 7532.87 407.34 o 3 0 0 125.00 118.14 18.83 o 4 0 0 327.46 378.17 28.05 o 5 0 0 3713.26 4077.82 131.96 o 6 0 0 1012.56 983.14 44.70 o 7 0 0 551.89 545.19 36.07 o 8 0 0 184.08 159.20 36.42 o 9 0 0 178.85 161.93 45.19 o 10 0 0 252.14 235.10 46.69 o -10 1 0 67.50 35.06 108.90 o -9 1 0 835.93 819.43 61.76 o -8 1 0 120.17 204.21 38.80 o -7 1 0 181.50 225.65 36.91 o -6 1 0 1372.92 1398.98 54.13 o -5 1 0 624.96 628.79 31.63 o -4 1 0 486.91 551.43 33.09 o -3 1 0 31.82 47.57 17.03 o -2 1 0 4803.63 4977.35 406.17 o -1 1 0 2699.97 2639.19 91.33 o 1 1 0 1933.90 2061.52 67.10 o 2 1 0 19.16 37.28 20.25 o 3 1 0 1250.11 1361.14 50.66 o 4 1 0 471.04 448.66 29.02 o 5 1 0 50.25 50.56 21.88 o 6 1 0 56.04 60.19 26.12 o 7 1 0 61.58 76.98 23.62 o 8 1 0 1417.20 1353.73 59.21 o 9 1 0 858.96 832.49 58.23 o 10 1 0 14.10 -19.04 36.08 o 11 1 0 267.20 221.82 48.93 o -10 2 0 30.89 6.15 50.44 o -9 2 0 1544.70 1425.73 94.74 o -8 2 0 296.48 301.20 44.18 o -7 2 0 0.35 0.42 36.87 o -6 2 0 259.63 205.15 33.32 o -5 2 0 115.27 104.88 25.79 o -4 2 0 193.39 172.09 29.60 o -3 2 0 137.98 129.21 19.97 o -2 2 0 3144.38 2929.88 152.51 o -1 2 0 1281.55 1126.07 51.43 o 1 2 0 457.55 442.25 45.51 o 2 2 0 133.45 148.94 18.13 o 3 2 0 6314.17 7020.22 200.94 o 4 2 0 5050.89 5851.75 203.43 o 5 2 0 141.88 240.28 38.56 o 6 2 0 2077.01 2120.97 80.81 o 7 2 0 198.68 226.75 28.62 o 8 2 0 1063.48 1000.61 50.36 o 9 2 0 648.75 721.56 54.39 o 10 2 0 59.60 53.23 35.47 o 11 2 0 468.30 443.81 104.42 o -10 3 0 3.09 -40.70 48.52 o -9 3 0 1166.84 1135.62 87.69 o -8 3 0 212.13 213.10 50.95 o -7 3 0 9.34 -11.80 41.81 o -6 3 0 2211.05 1965.45 99.25 o -5 3 0 3692.76 3581.31 144.04 o -4 3 0 34.35 24.10 27.22 o -3 3 0 113.17 102.50 26.00 o -2 3 0 1145.84 1182.69 45.60 o -1 3 0 1353.65 1067.68 53.13 o 0 3 0 1823.72 1639.04 107.33 o 1 3 0 347.16 391.93 47.69 o 2 3 0 3.45 21.19 20.16 o 3 3 0 655.17 721.41 44.07 o 4 3 0 199.85 269.12 26.05 o 5 3 0 155.99 146.00 25.90 o 6 3 0 1236.76 1296.91 61.26 o 7 3 0 1241.95 1215.84 90.50 o 8 3 0 203.93 224.96 31.76 o 9 3 0 460.84 460.45 40.92 o 10 3 0 302.98 180.84 74.37 o -9 4 0 16.39 -24.54 47.35 o -8 4 0 299.16 297.83 56.19 o -7 4 0 1.20 -31.85 36.25 o -6 4 0 1546.96 1525.12 89.97 o -5 4 0 1167.47 1141.63 72.56 o -4 4 0 255.68 257.17 38.15 o -3 4 0 679.70 590.69 65.65 o -2 4 0 2351.00 2415.06 102.79 o -1 4 0 838.39 758.34 46.01 o 0 4 0 5107.33 4725.75 277.48 o 1 4 0 292.75 413.14 52.21 o 2 4 0 10460.92 9905.51 541.03 o 3 4 0 29.51 21.32 23.92 o 4 4 0 1.99 31.15 25.80 o 5 4 0 18.02 -18.33 23.64 o 6 4 0 534.39 624.79 39.14 o 7 4 0 27.46 36.13 24.87 o 8 4 0 856.89 856.09 49.32 o 9 4 0 1115.47 1171.01 60.07 o 10 4 0 159.90 165.05 74.57 o -9 5 0 5.90 -74.90 49.93 o -8 5 0 510.19 526.26 66.71 o -7 5 0 121.67 143.82 46.75 o -6 5 0 3.69 -12.80 35.83 o -5 5 0 15.25 26.98 34.27 o -4 5 0 13.00 46.66 50.52 o -3 5 0 1155.34 1136.53 102.36 o -2 5 0 3178.75 3132.50 131.72 o -1 5 0 58.69 21.31 22.18 o 0 5 0 3044.52 2698.12 173.03 o 1 5 0 38.80 10.28 32.15 o 2 5 0 5415.12 5321.87 222.96 o 3 5 0 2640.20 2239.23 99.72 o 4 5 0 921.16 883.32 49.85 o 5 5 0 375.69 330.79 37.04 o 6 5 0 113.52 131.43 49.77 o 7 5 0 4.35 15.29 28.62 o 8 5 0 298.08 365.57 90.05 o 9 5 0 796.75 793.27 119.67 o 10 5 0 124.18 60.55 74.37 o -8 6 0 159.64 86.45 83.66 o -7 6 0 77.80 42.63 73.38 o -6 6 0 491.47 541.60 93.40 o -5 6 0 314.86 414.74 77.98 o -4 6 0 186.21 188.65 60.64 o -3 6 0 2.75 41.77 51.39 o -2 6 0 2125.57 2129.52 101.87 o -1 6 0 142.48 159.02 31.41 o 0 6 0 1770.41 1506.54 114.45 o 1 6 0 4369.09 4347.38 203.49 o 2 6 0 200.40 131.78 37.28 o 3 6 0 1324.11 1268.37 64.72 o 4 6 0 815.92 898.29 54.16 o 5 6 0 90.22 73.18 29.74 o 6 6 0 1842.79 1918.47 111.05 o 7 6 0 1227.28 1158.37 93.15 o 8 6 0 285.18 263.75 85.14 o 9 6 0 218.41 235.76 88.47 o -8 7 0 6.54 -63.64 86.33 o -7 7 0 161.76 216.64 89.41 o -6 7 0 437.43 454.00 96.07 o -5 7 0 525.50 475.46 88.05 o -4 7 0 3.66 -52.91 55.04 o -3 7 0 189.21 198.72 63.51 o -2 7 0 21.39 63.51 55.70 o -1 7 0 5.75 -9.92 28.82 o 0 7 0 394.68 448.50 47.24 o 1 7 0 551.78 650.65 58.13 o 2 7 0 9.65 15.74 34.44 o 3 7 0 89.90 68.12 46.65 o 4 7 0 1548.32 1449.29 76.48 o 5 7 0 46.96 21.75 37.52 o 6 7 0 1866.25 1788.98 175.43 o 7 7 0 155.86 108.86 69.31 o 8 7 0 206.10 210.52 85.55 o 9 7 0 597.09 599.73 120.00 o -7 8 0 37.01 43.21 87.36 o -6 8 0 134.10 123.00 86.49 o -5 8 0 28.24 48.71 71.94 o -4 8 0 171.54 172.57 72.80 o -3 8 0 837.12 942.66 105.48 o -2 8 0 566.88 605.78 86.12 o -1 8 0 164.50 142.29 40.23 o 0 8 0 223.66 209.10 52.15 o 1 8 0 111.78 130.53 47.52 o 2 8 0 42.25 52.69 38.05 o 3 8 0 13.51 12.57 41.94 o 4 8 0 1247.30 1254.02 85.78 o 5 8 0 167.21 169.82 58.68 o 6 8 0 420.53 376.10 92.95 o 7 8 0 27.50 -1.19 63.80 o 8 8 0 0.50 -24.87 67.99 o -6 9 0 12.13 -111.24 84.44 o -5 9 0 211.42 291.21 94.63 o -4 9 0 252.95 280.48 86.94 o -3 9 0 259.00 328.91 83.16 o -2 9 0 353.97 409.85 85.63 o -1 9 0 0.55 -84.66 56.44 o 0 9 0 422.94 591.17 62.87 o 1 9 0 159.16 142.91 38.96 o 2 9 0 10.63 -0.78 51.43 o 3 9 0 219.30 288.32 53.45 o 4 9 0 10.74 3.37 41.22 o 5 9 0 295.80 207.60 82.92 o 6 9 0 449.97 467.44 106.14 o 7 9 0 22.84 45.01 76.01 o -4 10 0 207.90 226.47 95.29 o -3 10 0 9.08 24.46 74.98 o -2 10 0 99.04 6.95 72.68 o -1 10 0 146.99 52.66 76.26 o 0 10 0 858.00 1015.09 120.57 o 1 10 0 259.97 317.09 77.98 o 2 10 0 32.64 55.99 65.03 o 3 10 0 552.51 589.21 69.34 o 4 10 0 172.73 265.81 85.67 o 5 10 0 273.25 358.43 99.28 o 6 10 0 145.55 94.26 87.77 o -2 11 0 106.46 33.13 84.35 o -1 11 0 343.48 466.17 107.17 o 0 11 0 0.91 49.62 84.93 o 1 11 0 13.51 56.77 80.74 o 2 11 0 0.24 -31.66 61.17 o 3 11 0 591.67 625.30 112.72 o 4 11 0 416.51 542.51 111.82 o -4 -11 1 40.66 -7.89 72.31 o -3 -11 1 192.16 326.57 92.74 o -2 -11 1 46.27 -2.92 65.61 o -1 -11 1 112.05 209.78 91.43 o 0 -11 1 155.17 153.05 86.66 o 1 -11 1 375.49 488.00 102.89 o 2 -11 1 207.10 371.87 98.41 o -6 -10 1 4.80 42.55 83.20 o -5 -10 1 0.38 -86.25 63.92 o -4 -10 1 2.96 13.11 67.09 o -3 -10 1 28.21 49.04 64.99 o -2 -10 1 5.62 -1.80 43.89 o -1 -10 1 192.26 202.80 52.78 o 0 -10 1 118.73 118.35 50.89 o 1 -10 1 112.42 88.34 71.57 o 2 -10 1 66.89 133.93 77.78 o 3 -10 1 338.73 367.14 93.85 o 4 -10 1 16.40 82.34 89.49 o -7 -9 1 512.77 345.97 102.94 o -6 -9 1 554.17 485.08 109.27 o -5 -9 1 87.43 149.43 78.56 o -4 -9 1 783.02 759.03 113.42 o -3 -9 1 150.17 152.22 47.96 o -2 -9 1 46.26 93.94 63.68 o -1 -9 1 278.30 320.56 66.63 o 0 -9 1 49.95 65.61 41.61 o 1 -9 1 215.43 253.43 75.19 o 2 -9 1 573.47 579.34 92.29 o 3 -9 1 445.91 456.72 87.56 o 4 -9 1 73.05 14.18 74.86 o 5 -9 1 3.93 76.46 82.30 o 6 -9 1 23.73 -32.85 89.04 o -8 -8 1 157.87 73.50 80.33 o -7 -8 1 184.82 156.50 82.22 o -6 -8 1 940.37 866.28 127.27 o -5 -8 1 194.76 153.05 77.04 o -4 -8 1 1120.02 1094.23 79.71 o -3 -8 1 1152.14 1261.87 71.93 o -2 -8 1 329.46 248.46 50.41 o -1 -8 1 594.01 657.48 63.28 o 0 -8 1 259.09 227.31 43.61 o 1 -8 1 225.89 213.03 41.96 o 2 -8 1 1030.06 1153.05 111.49 o 3 -8 1 241.15 163.98 68.20 o 4 -8 1 185.93 53.15 67.87 o 5 -8 1 228.47 140.59 78.35 o 6 -8 1 28.87 9.41 80.45 o 7 -8 1 65.18 -10.65 84.89 o -9 -7 1 52.98 21.01 71.08 o -8 -7 1 294.42 228.23 89.37 o -7 -7 1 332.01 410.02 96.52 o -6 -7 1 1758.72 1554.72 158.27 o -5 -7 1 58.58 54.31 35.92 o -4 -7 1 4.58 -16.23 31.64 o -3 -7 1 503.28 545.87 48.86 o -2 -7 1 571.12 652.86 62.67 o -1 -7 1 1866.19 1923.18 106.37 o 0 -7 1 858.76 844.74 60.94 o 1 -7 1 217.09 253.89 39.39 o 2 -7 1 728.23 829.49 91.34 o 3 -7 1 6.87 40.86 53.36 o 4 -7 1 1355.35 1203.86 118.56 o 5 -7 1 258.78 270.74 79.75 o 6 -7 1 49.90 88.51 71.69 o 7 -7 1 90.81 146.06 85.22 o 8 -7 1 78.18 -39.75 85.59 o -9 -6 1 52.78 33.01 72.60 o -8 -6 1 152.82 82.38 74.04 o -7 -6 1 863.79 866.49 120.65 o -6 -6 1 7.14 -11.14 31.55 o -5 -6 1 1.47 -7.22 32.84 o -4 -6 1 114.31 118.74 95.06 o -3 -6 1 567.00 591.58 55.45 o -2 -6 1 420.90 495.85 78.31 o -1 -6 1 965.71 950.22 116.09 o 0 -6 1 660.78 629.20 49.82 o 1 -6 1 96.94 81.97 28.85 o 2 -6 1 1816.25 1811.26 89.87 o 3 -6 1 343.49 294.67 63.72 o 4 -6 1 442.85 443.27 76.79 o 5 -6 1 471.93 453.22 85.67 o 6 -6 1 624.57 509.13 90.27 o 7 -6 1 73.04 6.33 70.25 o 8 -6 1 914.33 905.50 125.30 o -10 -5 1 815.92 853.62 134.92 o -9 -5 1 567.61 589.46 110.71 o -8 -5 1 130.80 185.51 52.56 o -7 -5 1 501.72 590.87 48.45 o -6 -5 1 9.08 -7.86 33.47 o -5 -5 1 226.11 216.70 53.09 o -4 -5 1 761.04 733.29 113.29 o -3 -5 1 1415.99 1329.90 73.43 o -2 -5 1 1578.84 1718.66 129.86 o -1 -5 1 69.39 66.02 42.75 o 1 -5 1 955.10 932.14 55.59 o 2 -5 1 1007.92 891.09 52.67 o 3 -5 1 636.45 629.93 53.42 o 4 -5 1 458.42 343.13 67.29 o 5 -5 1 357.16 365.57 50.22 o 6 -5 1 436.20 421.37 54.52 o 7 -5 1 87.32 65.82 44.56 o 8 -5 1 664.60 710.87 74.99 o 9 -5 1 128.84 110.86 57.92 o -10 -4 1 62.23 69.64 70.83 o -9 -4 1 918.87 895.21 82.93 o -8 -4 1 871.53 891.53 50.35 o -7 -4 1 886.31 1024.91 56.48 o -6 -4 1 580.22 758.70 47.11 o -5 -4 1 569.91 647.77 95.58 o -4 -4 1 461.65 449.59 55.54 o -3 -4 1 358.15 377.83 35.98 o -2 -4 1 562.96 641.21 70.38 o -1 -4 1 7021.91 8048.72 445.70 o 1 -4 1 29.90 20.14 33.22 o 2 -4 1 735.44 751.31 43.04 o 3 -4 1 32.17 72.21 27.62 o 4 -4 1 845.28 811.04 56.09 o 5 -4 1 2096.89 2048.44 101.26 o 6 -4 1 2106.11 2119.55 107.25 o 7 -4 1 28.03 76.84 42.04 o 8 -4 1 90.10 51.17 46.97 o 9 -4 1 3.74 -3.44 48.22 o -10 -3 1 42.67 129.99 74.98 o -9 -3 1 717.58 629.02 45.76 o -8 -3 1 877.98 919.30 49.47 o -7 -3 1 1065.02 1072.99 58.64 o -6 -3 1 3645.13 3856.30 124.97 o -5 -3 1 193.21 163.61 27.12 o -4 -3 1 511.99 475.42 30.82 o -3 -3 1 5800.10 6422.37 329.98 o -2 -3 1 102.68 131.13 22.52 o -1 -3 1 2623.95 2967.66 177.79 o 1 -3 1 277.67 320.11 42.67 o 2 -3 1 2227.39 2176.54 78.95 o 3 -3 1 1833.93 1875.46 81.56 o 4 -3 1 113.85 132.90 29.83 o 5 -3 1 913.38 947.52 61.97 o 6 -3 1 91.10 94.31 36.98 o 7 -3 1 86.25 48.66 39.63 o 8 -3 1 4.96 21.22 42.04 o 9 -3 1 238.84 102.48 84.99 o 10 -3 1 88.72 35.63 52.79 o -10 -2 1 102.08 96.66 76.87 o -9 -2 1 1107.19 1006.88 54.72 o -8 -2 1 424.75 424.33 36.21 o -7 -2 1 7.39 34.83 27.96 o -6 -2 1 48.94 28.46 25.92 o -5 -2 1 1117.32 1318.13 76.08 o -4 -2 1 729.63 903.47 50.60 o -3 -2 1 17047.70 20150.49 730.11 o -2 -2 1 5430.44 5949.49 283.42 o -1 -2 1 85.99 49.25 82.90 o 1 -2 1 2518.36 2309.62 106.76 o 2 -2 1 1281.85 1159.01 98.41 o 3 -2 1 5772.91 5432.85 191.17 o 4 -2 1 677.01 839.10 50.73 o 5 -2 1 444.96 536.47 72.66 o 6 -2 1 220.30 205.41 41.22 o 7 -2 1 465.02 420.54 53.23 o 8 -2 1 1474.64 1428.31 129.84 o 9 -2 1 706.42 740.35 73.15 o 10 -2 1 61.29 23.25 50.42 o -10 -1 1 346.28 324.04 47.29 o -9 -1 1 657.85 565.70 51.43 o -8 -1 1 112.65 114.90 27.39 o -7 -1 1 30.72 -4.78 27.67 o -6 -1 1 246.02 300.41 32.78 o -5 -1 1 568.34 665.70 38.94 o -4 -1 1 311.74 432.25 29.12 o -3 -1 1 3694.59 5193.88 187.65 o -2 -1 1 29.64 35.57 18.26 o -1 -1 1 368.42 476.29 19.23 o 0 -1 1 8574.33 8339.40 399.49 o 1 -1 1 18.70 81.88 39.58 o 2 -1 1 3.51 2.35 18.33 o 3 -1 1 438.24 633.58 33.19 o 4 -1 1 1.11 -10.93 14.10 o 5 -1 1 3721.04 3753.58 122.21 o 6 -1 1 3157.17 3016.16 92.46 o 7 -1 1 86.08 86.47 31.70 o 8 -1 1 1246.25 1147.80 67.39 o 9 -1 1 811.92 743.39 72.12 o 10 -1 1 2087.85 2021.13 139.63 o -10 0 1 43.37 48.41 39.49 o -9 0 1 670.01 701.29 76.71 o -8 0 1 35.28 3.00 31.27 o -7 0 1 1145.70 1135.84 61.94 o -6 0 1 1742.36 1690.78 99.90 o -5 0 1 101.35 167.43 25.96 o -4 0 1 143.36 168.77 22.32 o -3 0 1 432.92 606.80 31.28 o -2 0 1 93.02 180.53 16.31 o -1 0 1 2761.38 3804.75 108.21 o 0 0 1 8323.29 -0.94 0.63 o 1 0 1 221.41 212.28 10.81 o 2 0 1 10122.66 12108.76 609.67 o 3 0 1 93.24 97.30 14.60 o 4 0 1 240.37 250.72 20.16 o 5 0 1 847.05 835.94 37.47 o 6 0 1 2136.42 2128.13 71.80 o 7 0 1 1223.67 1218.68 52.55 o 8 0 1 1452.24 1296.22 69.08 o 9 0 1 528.79 532.53 51.09 o 10 0 1 7.54 -41.37 37.90 o 11 0 1 34.63 23.87 51.22 o -10 1 1 453.28 389.75 54.29 o -9 1 1 1246.35 1070.11 69.50 o -8 1 1 1688.30 1708.90 81.47 o -7 1 1 54.16 32.63 34.31 o -6 1 1 1018.03 1042.84 46.89 o -5 1 1 161.30 178.96 21.90 o -4 1 1 559.42 595.87 30.19 o -3 1 1 82.65 56.36 13.61 o -2 1 1 6861.69 7063.24 201.29 o -1 1 1 5830.89 6428.89 207.49 o 0 1 1 1491.88 1241.82 61.77 o 1 1 1 677.87 668.76 19.71 o 2 1 1 192.31 195.70 14.77 o 3 1 1 3682.89 3659.13 111.06 o 4 1 1 90.21 132.45 17.64 o 5 1 1 37.77 51.17 17.96 o 6 1 1 393.42 468.58 31.86 o 7 1 1 146.30 178.86 26.27 o 8 1 1 2296.46 2188.14 78.21 o 9 1 1 204.03 105.29 36.49 o 10 1 1 552.10 440.97 51.28 o 11 1 1 132.11 124.63 59.48 o -10 2 1 142.08 96.16 53.73 o -9 2 1 935.58 835.42 64.20 o -8 2 1 978.92 933.47 75.44 o -7 2 1 18.30 -11.79 34.92 o -6 2 1 2066.23 2042.78 82.96 o -5 2 1 947.56 901.66 38.99 o -4 2 1 1784.22 1778.41 68.51 o -3 2 1 5216.76 4926.19 147.88 o -2 2 1 1516.63 1650.40 44.76 o -1 2 1 40478.81 39528.48 1182.98 o 0 2 1 2956.97 2420.56 278.14 o 1 2 1 1.50 -21.34 14.23 o 2 2 1 339.46 379.61 30.82 o 3 2 1 2379.37 2282.00 66.63 o 4 2 1 984.70 1065.35 41.84 o 5 2 1 3065.67 3032.92 89.66 o 6 2 1 1827.35 1720.99 62.39 o 7 2 1 17.80 24.27 21.84 o 8 2 1 36.87 56.99 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