#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203110.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_2203110_Fobs loop_ _publ_author_name 'Ali, Hapipah' 'Mohammad, Mazliza' 'Yusof, M. Sukeri M.' 'Yamin, Bohari M.' _publ_section_title ; Bis{\m-2'-[1-(4-chloro-2-oxidophenyl)ethylidene]thiophene-2-carbohydrazidato}bis[pyridinezinc(II)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m123 _journal_page_last m125 _journal_volume 60 _journal_year 2004 _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 107.318 _cell_angle_gamma 90.000 _cell_length_a 18.3666 _cell_length_b 10.2008 _cell_length_c 20.2417 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7656 _[local]_cod_data_source_file rn6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hapi5m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.43 _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 10476.98 15507.77 352.21 o 4 0 0 1808.54 1602.55 23.15 o 6 0 0 10926.07 12130.06 136.89 o 8 0 0 30883.96 34923.39 319.55 o 10 0 0 33860.60 40106.58 451.54 o 12 0 0 17060.29 17996.54 283.83 o 14 0 0 1227.62 1090.76 35.96 o 16 0 0 116.55 42.52 13.78 o 18 0 0 172.08 221.18 40.13 o 20 0 0 3512.64 3572.54 81.01 o 22 0 0 512.06 522.83 48.88 o 1 1 0 4190.82 3967.37 33.99 o 2 1 0 1154.22 1193.89 13.39 o 3 1 0 117054.26 139347.66 1927.11 o 4 1 0 2162.64 2240.18 21.16 o 5 1 0 31523.01 39143.61 307.81 o 6 1 0 2380.48 2348.79 23.94 o 7 1 0 30701.08 35720.59 251.51 o 8 1 0 1231.08 1275.05 17.71 o 9 1 0 11.47 5.47 6.69 o 10 1 0 825.53 788.54 19.29 o 11 1 0 3464.71 3593.55 45.09 o 12 1 0 367.70 343.46 15.27 o 13 1 0 27.65 33.04 12.81 o 14 1 0 64.19 46.63 8.91 o 15 1 0 7516.25 7690.19 84.70 o 16 1 0 124.47 109.43 12.30 o 17 1 0 3076.05 2904.25 47.63 o 18 1 0 252.48 268.27 16.27 o 19 1 0 384.97 369.75 23.71 o 20 1 0 59.51 60.59 15.00 o 21 1 0 120.83 129.09 16.16 o 22 1 0 23.29 35.32 30.94 o 0 2 0 15106.10 18270.55 200.55 o 1 2 0 0.66 28.64 10.45 o 2 2 0 432.61 333.14 7.42 o 3 2 0 222.06 242.91 7.01 o 4 2 0 6418.47 7188.94 63.36 o 5 2 0 89.25 97.68 5.39 o 6 2 0 731.26 722.48 9.91 o 7 2 0 214.78 215.06 7.66 o 8 2 0 7549.55 8833.83 72.50 o 9 2 0 952.97 841.59 22.86 o 10 2 0 11.55 1.95 6.17 o 11 2 0 16.82 29.14 6.62 o 12 2 0 480.06 447.16 16.05 o 13 2 0 482.47 436.87 53.72 o 14 2 0 1374.55 1319.49 28.04 o 15 2 0 242.65 178.98 13.35 o 16 2 0 60.06 66.19 10.66 o 17 2 0 667.67 673.71 28.73 o 18 2 0 11.97 24.57 12.76 o 19 2 0 81.15 98.35 16.61 o 20 2 0 97.40 68.78 14.94 o 21 2 0 11.79 19.13 10.87 o 22 2 0 21.68 34.65 14.51 o 1 3 0 14073.62 16338.28 148.88 o 2 3 0 1470.76 1417.08 21.85 o 3 3 0 703.51 780.71 14.04 o 4 3 0 902.47 869.97 15.58 o 5 3 0 6026.25 6333.16 60.48 o 6 3 0 1892.34 1888.23 32.88 o 7 3 0 17768.84 19171.27 142.86 o 8 3 0 3832.47 3955.66 57.76 o 9 3 0 5702.65 6730.51 83.36 o 10 3 0 30.06 22.76 5.95 o 11 3 0 117.64 152.90 10.33 o 12 3 0 348.78 322.14 14.01 o 13 3 0 714.76 735.90 22.35 o 14 3 0 292.14 204.48 16.94 o 15 3 0 865.05 757.97 27.94 o 16 3 0 311.29 299.55 37.00 o 17 3 0 835.60 883.82 31.71 o 18 3 0 279.62 264.48 21.13 o 19 3 0 1633.35 1644.14 44.67 o 20 3 0 88.96 96.83 16.69 o 21 3 0 244.20 231.76 21.23 o 22 3 0 15.88 35.81 12.07 o 0 4 0 25655.47 27498.25 415.21 o 1 4 0 5675.70 5812.69 75.78 o 2 4 0 3096.71 4027.55 57.70 o 3 4 0 3865.41 3907.89 57.07 o 4 4 0 50.58 29.03 5.68 o 5 4 0 1223.36 1124.71 23.13 o 6 4 0 10951.76 12982.44 130.81 o 7 4 0 27.49 37.08 7.73 o 8 4 0 8216.06 8555.85 96.00 o 9 4 0 1013.49 1017.47 20.51 o 10 4 0 8725.01 9502.48 86.37 o 11 4 0 2604.88 2569.39 37.58 o 12 4 0 1195.77 1211.69 41.88 o 13 4 0 1117.86 1045.55 30.64 o 14 4 0 3353.20 3182.85 56.39 o 15 4 0 298.55 246.80 23.29 o 16 4 0 0.34 -10.21 10.21 o 17 4 0 5.99 -3.83 17.18 o 18 4 0 75.66 73.04 15.91 o 19 4 0 5.01 -10.59 10.59 o 20 4 0 524.54 475.76 26.61 o 21 4 0 173.71 181.14 20.74 o 1 5 0 255.78 236.86 13.90 o 2 5 0 816.78 784.87 26.46 o 3 5 0 503.47 531.07 28.25 o 4 5 0 134.08 146.11 22.64 o 5 5 0 2529.01 2579.27 47.88 o 6 5 0 1411.19 1555.57 30.98 o 7 5 0 3337.08 3578.91 52.36 o 8 5 0 1262.91 1296.00 30.19 o 9 5 0 2475.73 2269.38 41.91 o 10 5 0 196.36 197.42 21.20 o 11 5 0 759.21 685.42 24.89 o 12 5 0 18.64 9.00 10.93 o 13 5 0 22.56 32.48 12.04 o 14 5 0 12.17 8.78 11.04 o 15 5 0 2149.78 2095.56 47.45 o 16 5 0 39.17 24.08 12.38 o 17 5 0 338.01 403.84 24.75 o 18 5 0 237.21 206.40 20.33 o 19 5 0 14.75 3.55 11.53 o 20 5 0 49.80 41.97 14.91 o 21 5 0 8.71 9.39 17.04 o 0 6 0 69.51 106.72 18.83 o 1 6 0 7374.95 8333.88 130.26 o 2 6 0 7648.29 8243.93 136.76 o 3 6 0 6.65 8.73 13.00 o 4 6 0 1030.97 903.20 35.87 o 5 6 0 44.86 53.08 19.95 o 6 6 0 2509.46 2442.41 71.29 o 7 6 0 860.93 897.28 30.90 o 8 6 0 175.56 257.95 19.81 o 9 6 0 4051.07 3856.64 99.54 o 10 6 0 605.04 574.77 23.74 o 11 6 0 1344.11 1268.53 41.12 o 12 6 0 1697.03 1581.08 39.08 o 13 6 0 3.73 -9.40 9.40 o 14 6 0 292.75 286.07 21.02 o 15 6 0 19.48 12.24 12.38 o 16 6 0 170.46 147.80 18.33 o 17 6 0 32.66 32.39 14.37 o 18 6 0 2.65 2.26 15.84 o 19 6 0 217.70 243.66 26.95 o 20 6 0 31.92 41.69 16.85 o 1 7 0 47.42 32.39 11.57 o 2 7 0 725.72 672.10 27.27 o 3 7 0 3591.50 3892.58 68.96 o 4 7 0 10331.84 10919.13 143.95 o 5 7 0 1944.01 1970.72 47.72 o 6 7 0 8320.96 4289.15 118.82 o 7 7 0 2189.95 2218.62 95.73 o 8 7 0 2038.89 1898.95 69.05 o 9 7 0 1045.15 975.34 43.27 o 10 7 0 37.19 7.26 13.27 o 11 7 0 409.96 402.13 26.46 o 12 7 0 550.72 454.17 28.21 o 13 7 0 270.36 259.02 25.56 o 14 7 0 1015.18 975.39 39.95 o 15 7 0 265.75 260.86 26.00 o 16 7 0 1603.46 1640.75 101.79 o 17 7 0 448.41 403.56 31.55 o 18 7 0 229.39 232.83 25.98 o 19 7 0 152.26 171.65 24.39 o 0 8 0 2021.74 2165.75 72.64 o 1 8 0 1658.68 1601.82 43.91 o 2 8 0 7.92 -0.22 12.37 o 3 8 0 1011.65 1146.90 37.56 o 4 8 0 882.46 897.64 34.24 o 5 8 0 267.13 345.65 24.68 o 6 8 0 46.28 56.30 14.86 o 7 8 0 78.45 54.50 15.67 o 8 8 0 701.58 706.30 32.81 o 9 8 0 1131.47 1087.87 39.47 o 10 8 0 28.59 21.24 15.04 o 11 8 0 1722.89 1642.32 54.03 o 12 8 0 316.17 327.67 27.71 o 13 8 0 1144.18 1101.56 43.28 o 14 8 0 188.41 163.44 22.99 o 15 8 0 24.72 30.83 17.62 o 16 8 0 216.27 222.63 25.52 o 17 8 0 60.20 52.89 17.54 o 18 8 0 102.99 106.40 20.92 o 1 9 0 416.21 451.25 28.21 o 2 9 0 0.94 -9.64 13.45 o 3 9 0 1.09 -7.10 12.38 o 4 9 0 42.41 24.80 14.54 o 5 9 0 129.01 104.86 18.06 o 6 9 0 211.23 199.16 21.52 o 7 9 0 156.15 180.83 21.36 o 8 9 0 23.13 25.80 16.09 o 9 9 0 281.04 322.39 36.10 o 10 9 0 0.37 1.88 15.36 o 11 9 0 14.57 18.90 17.49 o 12 9 0 1.89 -0.06 16.01 o 13 9 0 247.72 318.35 29.30 o 14 9 0 9.54 -9.42 20.63 o 15 9 0 30.86 21.37 16.16 o 16 9 0 1.58 -8.76 13.47 o 0 10 0 142.51 120.62 29.59 o 1 10 0 1648.83 1588.62 98.65 o 2 10 0 222.18 249.46 30.27 o 3 10 0 31.95 -8.09 15.18 o 4 10 0 46.74 56.76 18.53 o 5 10 0 102.54 120.82 22.87 o 6 10 0 41.78 53.14 18.67 o 7 10 0 2.06 -4.93 15.22 o 8 10 0 6.32 16.34 16.13 o 9 10 0 75.21 105.89 21.08 o 10 10 0 5.43 -7.58 16.16 o 11 10 0 997.61 1005.77 44.38 o 12 10 0 139.40 184.10 36.32 o 13 10 0 509.97 456.22 33.10 o 14 10 0 1.06 20.14 16.16 o 15 10 0 257.57 268.07 28.21 o 1 11 0 2.39 -14.72 14.72 o 2 11 0 65.62 53.02 25.11 o 3 11 0 5.50 -16.17 16.17 o 4 11 0 1821.19 1885.68 58.47 o 5 11 0 51.98 70.89 21.90 o 6 11 0 1583.91 1611.35 54.81 o 7 11 0 17.62 19.18 29.82 o 8 11 0 238.01 250.70 27.77 o 9 11 0 0.40 3.65 16.02 o 10 11 0 22.63 20.11 18.00 o 11 11 0 12.30 4.59 15.82 o 12 11 0 57.13 65.86 19.33 o 0 12 0 30.32 30.94 28.25 o 1 12 0 284.99 373.11 32.34 o 2 12 0 4.57 -13.66 16.34 o 3 12 0 90.58 96.06 22.66 o 4 12 0 9.32 10.45 18.00 o 5 12 0 61.40 45.05 19.94 o 6 12 0 10.24 22.65 18.85 o 7 12 0 1.75 45.46 18.67 o 8 12 0 7.62 40.74 19.31 o 9 12 0 8.20 0.90 22.64 o 1 13 0 19.98 26.70 18.83 o 2 13 0 120.40 156.16 26.22 o 3 13 0 9.63 -5.85 16.45 o 4 13 0 95.99 103.42 24.57 o -23 0 1 78.29 73.09 25.56 o -21 0 1 422.99 432.70 45.74 o -19 0 1 282.23 286.03 24.71 o -17 0 1 9.86 0.41 13.13 o -15 0 1 398.18 334.41 23.62 o -13 0 1 391.08 363.97 24.85 o -11 0 1 596.36 556.51 30.04 o -9 0 1 251.06 330.51 26.46 o -7 0 1 108.47 124.01 9.45 o -5 0 1 1949.10 1840.00 35.42 o -3 0 1 224.86 126.36 8.52 o -1 0 1 338.05 114.00 2.68 o 1 0 1 238.59 259.47 5.39 o 3 0 1 546.25 585.85 9.56 o 5 0 1 292.28 338.34 10.09 o 7 0 1 88.58 112.77 5.44 o 9 0 1 448.63 423.85 22.01 o 11 0 1 284.49 318.09 16.00 o 13 0 1 411.54 343.62 21.88 o 15 0 1 141.34 105.51 16.63 o 17 0 1 0.03 -11.27 18.38 o 19 0 1 48.94 66.66 13.37 o 21 0 1 127.53 137.21 32.73 o -23 1 1 387.16 350.38 30.27 o -22 1 1 13.77 29.81 23.30 o -21 1 1 143.90 181.67 18.87 o -20 1 1 42.87 55.60 13.49 o -19 1 1 1438.00 1478.77 34.21 o -18 1 1 293.65 301.50 17.92 o -17 1 1 356.34 256.69 25.50 o -16 1 1 120.72 112.33 12.62 o -15 1 1 1092.77 1047.36 25.97 o -14 1 1 9.85 4.63 7.08 o -13 1 1 3843.71 4035.56 51.86 o -12 1 1 70.98 70.27 8.67 o -11 1 1 9961.88 11276.25 104.67 o -10 1 1 320.51 288.07 12.10 o -9 1 1 45553.71 48902.51 382.31 o -8 1 1 1406.08 1501.03 23.16 o -7 1 1 729.94 852.28 15.37 o -6 1 1 2863.89 2768.84 30.52 o -5 1 1 38.85 23.64 3.06 o -4 1 1 42.07 84.26 5.06 o -2 1 1 60.65 95.83 2.92 o -1 1 1 72417.10 83770.27 649.55 o 0 1 1 261.78 394.40 11.98 o 1 1 1 27761.87 34001.45 296.05 o 2 1 1 24.70 57.96 2.11 o 3 1 1 798.43 326.78 5.08 o 4 1 1 145.52 143.50 3.89 o 5 1 1 1254.65 1637.32 15.71 o 6 1 1 1017.47 1128.64 13.17 o 7 1 1 847.87 1118.91 13.12 o 8 1 1 1024.48 1030.12 12.93 o 9 1 1 11815.77 14119.88 109.25 o 10 1 1 306.45 305.92 13.87 o 11 1 1 17862.46 19371.82 147.69 o 12 1 1 526.58 557.60 30.49 o 14 1 1 47.32 22.73 8.25 o 15 1 1 312.17 226.43 14.74 o 16 1 1 214.67 174.07 14.17 o 17 1 1 1687.46 1639.96 35.25 o 18 1 1 135.24 137.66 16.79 o 19 1 1 1039.46 1043.35 43.66 o 20 1 1 81.70 102.17 18.37 o 21 1 1 540.00 494.08 33.59 o 22 1 1 0.28 7.52 14.36 o -22 2 1 9.29 9.35 11.54 o -21 2 1 3.84 -7.32 9.16 o -20 2 1 1046.87 1004.43 34.86 o -19 2 1 211.12 195.58 19.14 o -18 2 1 2368.21 2367.61 51.11 o -17 2 1 758.68 766.06 30.42 o -16 2 1 7998.00 8049.31 89.51 o -15 2 1 87.09 94.92 11.59 o -14 2 1 180.57 142.19 11.39 o -13 2 1 49.90 57.93 8.92 o -12 2 1 3847.65 3737.06 47.53 o -11 2 1 274.64 256.52 12.19 o -10 2 1 631.60 739.18 17.33 o -9 2 1 264.02 228.53 10.49 o -8 2 1 36313.56 39678.22 336.67 o -7 2 1 5692.80 6188.87 59.46 o -6 2 1 6892.57 7476.51 85.40 o -5 2 1 1698.40 1726.98 25.47 o -4 2 1 42417.74 47852.04 417.65 o -3 2 1 973.73 854.41 15.14 o -2 2 1 7255.59 7180.43 60.55 o -1 2 1 2608.52 2431.64 24.15 o 0 2 1 2944.43 3022.16 32.62 o 1 2 1 1159.90 1023.47 18.86 o 2 2 1 9270.66 9375.64 88.17 o 3 2 1 951.82 1140.17 17.89 o 4 2 1 14614.42 14344.14 117.38 o 5 2 1 489.74 564.22 8.48 o 6 2 1 61436.05 68344.29 492.19 o 7 2 1 649.68 626.89 9.62 o 8 2 1 2329.65 2316.21 26.86 o 9 2 1 1066.73 995.59 16.97 o 10 2 1 2710.91 2248.44 28.34 o 11 2 1 71.77 87.33 13.24 o 12 2 1 59.61 56.32 8.20 o 13 2 1 77.46 75.68 9.24 o 14 2 1 710.63 745.44 41.30 o 15 2 1 339.81 292.37 24.14 o 16 2 1 6527.86 6967.89 95.44 o 17 2 1 869.21 821.99 39.72 o 18 2 1 3040.17 3318.86 64.12 o 19 2 1 238.24 239.57 20.96 o 20 2 1 103.73 100.43 16.07 o 21 2 1 1.62 21.72 10.93 o 22 2 1 101.84 166.56 35.03 o -22 3 1 186.64 184.26 19.62 o -21 3 1 77.50 120.17 16.75 o -20 3 1 6.98 3.31 11.61 o -19 3 1 725.95 734.27 31.00 o -18 3 1 320.11 285.47 21.04 o -17 3 1 336.90 309.64 21.28 o -16 3 1 92.65 79.45 14.67 o -15 3 1 5344.34 5535.16 67.49 o -14 3 1 956.65 920.32 32.04 o -13 3 1 32.06 12.69 6.81 o -12 3 1 710.84 640.50 18.38 o -11 3 1 143.08 210.24 11.22 o -10 3 1 1485.35 1417.79 36.57 o -9 3 1 23462.21 23850.24 279.53 o -8 3 1 38.27 23.20 4.87 o -7 3 1 166.35 162.32 10.25 o -6 3 1 895.31 785.06 18.29 o -5 3 1 2618.27 2975.88 38.95 o -4 3 1 323.45 223.49 9.29 o -3 3 1 3706.90 4200.56 41.15 o -2 3 1 1705.32 2007.59 23.61 o -1 3 1 3286.97 3251.32 46.79 o 0 3 1 280.21 385.42 10.38 o 1 3 1 16128.41 18229.77 165.05 o 2 3 1 8.77 13.49 3.79 o 3 3 1 9420.69 9024.83 89.26 o 4 3 1 42.06 51.82 4.98 o 5 3 1 6560.74 7719.53 71.39 o 6 3 1 404.83 436.36 14.98 o 7 3 1 3811.29 4569.65 38.60 o 8 3 1 1.41 3.34 3.91 o 9 3 1 337.39 602.00 10.55 o 10 3 1 508.71 465.90 12.88 o 11 3 1 15797.55 16761.38 132.46 o 12 3 1 185.88 155.65 24.79 o 13 3 1 336.19 395.77 18.14 o 14 3 1 1300.93 1222.31 33.68 o 15 3 1 141.91 97.42 14.68 o 16 3 1 568.47 541.71 26.16 o 17 3 1 967.89 1034.15 40.97 o 18 3 1 37.23 60.31 15.70 o 19 3 1 376.14 351.97 24.33 o 20 3 1 20.21 33.54 12.67 o 21 3 1 396.23 415.45 25.97 o 22 3 1 30.20 24.66 20.18 o -22 4 1 53.89 56.65 14.44 o -21 4 1 62.15 65.37 15.45 o -20 4 1 12.24 5.31 11.48 o -19 4 1 6.75 0.79 11.71 o -18 4 1 1139.13 1122.41 36.44 o -17 4 1 68.10 55.93 14.23 o -16 4 1 295.86 243.46 19.39 o -15 4 1 15.69 9.75 11.01 o -14 4 1 42.31 38.93 11.84 o -13 4 1 850.30 831.60 27.00 o -12 4 1 12.65 13.23 6.27 o -11 4 1 9.45 6.15 6.09 o -10 4 1 1202.29 1096.65 22.42 o -9 4 1 922.90 899.55 24.32 o -8 4 1 1148.13 1076.62 25.45 o -7 4 1 1978.02 2095.30 35.11 o -6 4 1 66.00 196.55 11.46 o -5 4 1 123.94 109.64 8.39 o -4 4 1 52.54 66.34 8.40 o -3 4 1 220.87 206.60 9.74 o -2 4 1 50.01 84.97 11.15 o -1 4 1 51.81 81.73 6.55 o 0 4 1 1292.31 1286.35 22.42 o 1 4 1 16.35 14.19 4.55 o 2 4 1 3759.74 3862.94 134.22 o 3 4 1 534.64 478.01 14.80 o 4 4 1 526.91 538.44 15.67 o 5 4 1 7.29 8.47 5.00 o 6 4 1 4805.35 5914.42 61.36 o 7 4 1 682.45 659.81 17.47 o 8 4 1 8544.76 9381.36 79.52 o 9 4 1 1.88 16.47 5.08 o 10 4 1 444.65 479.48 11.32 o 11 4 1 126.72 137.02 18.45 o 12 4 1 114.90 72.20 12.30 o 13 4 1 167.34 127.50 14.59 o 14 4 1 77.31 88.32 14.25 o 15 4 1 439.81 419.23 23.39 o 16 4 1 3.12 -3.63 11.39 o 17 4 1 88.25 97.70 16.78 o 18 4 1 423.05 412.56 24.37 o 19 4 1 2.85 12.06 11.56 o 20 4 1 813.27 814.03 54.91 o 21 4 1 1.83 -5.70 12.18 o -21 5 1 576.88 612.02 30.23 o -20 5 1 403.69 428.06 26.39 o -19 5 1 93.15 99.26 16.72 o -18 5 1 197.22 213.38 20.55 o -17 5 1 278.03 276.37 21.41 o -16 5 1 13.35 1.26 11.57 o -15 5 1 90.91 80.73 14.86 o 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