#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016988.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_2016988_Fobs loop_ _publ_author_name 'Wang, Ping' 'Ma, Jian-Ping' 'Li, Xiao-Yan' 'Huang, Ru-Qi' 'Dong, Yu-Bin' _publ_section_title ; Two bicyclic dinuclear complexes generated from 3,3'-[1,3,4-thiadiazole-2,5-diyldi(thiomethylene)]dibenzoic acid (L) and dimethylformamide (DMF): [Cu(L)(DMF)]~2~ and [Zn(L)(DMF)]~2~ ; _journal_coeditor_code SQ3180 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m78 _journal_page_last m81 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.699 _cell_angle_gamma 90.000 _cell_length_a 11.0919 _cell_length_b 11.1655 _cell_length_c 18.4261 _exptl_crystal_F_000 1132.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file sq3180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60526am in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 216.66 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 12624.95 16704.37 448.57 o 2 0 0 37445.93 40090.85 1063.55 o 3 0 0 10767.97 11447.50 323.59 o 4 0 0 232.42 520.49 67.93 o 5 0 0 13846.51 12129.24 357.14 o 6 0 0 1294.06 1250.45 71.35 o 7 0 0 2931.51 3151.51 234.49 o 8 0 0 1988.92 2261.88 208.97 o 9 0 0 380.00 418.28 115.30 o 10 0 0 76.97 -39.30 69.20 o 11 0 0 2475.28 2132.98 243.81 o 12 0 0 1607.09 1256.74 202.36 o 13 0 0 519.09 428.11 144.56 o 1 1 0 55.37 101.25 9.20 o 2 1 0 214.26 366.20 26.14 o 3 1 0 6167.77 6179.48 132.40 o 4 1 0 217.14 137.42 16.27 o 5 1 0 389.14 470.11 41.53 o 6 1 0 15.54 45.39 17.37 o 7 1 0 1129.94 1113.91 154.94 o 8 1 0 61.99 91.25 49.41 o 9 1 0 902.64 978.84 109.21 o 10 1 0 1.76 51.64 52.81 o 11 1 0 101.73 73.40 63.96 o 12 1 0 1.41 134.23 74.26 o 13 1 0 74.86 127.87 81.61 o 0 2 0 31004.80 34158.07 1325.59 o 1 2 0 250.47 542.30 57.19 o 2 2 0 2842.11 2620.05 66.19 o 3 2 0 4284.86 3443.70 84.20 o 4 2 0 418.21 413.98 31.02 o 5 2 0 108.30 177.91 30.72 o 6 2 0 370.41 508.28 52.99 o 7 2 0 3412.05 3246.37 168.50 o 8 2 0 1832.65 1943.26 208.81 o 9 2 0 808.89 685.69 91.29 o 10 2 0 402.72 471.96 88.89 o 11 2 0 596.49 456.77 95.05 o 12 2 0 918.50 763.23 137.15 o 13 2 0 78.14 77.61 73.18 o 1 3 0 1443.16 1746.62 67.18 o 2 3 0 6096.90 6004.05 157.10 o 3 3 0 15876.69 15971.54 322.72 o 4 3 0 4341.48 3787.17 83.62 o 5 3 0 2620.34 2981.08 85.80 o 6 3 0 3426.44 3856.08 110.59 o 7 3 0 2461.02 2401.56 113.74 o 8 3 0 5701.36 5313.31 174.81 o 9 3 0 129.44 123.49 63.25 o 10 3 0 70.18 24.28 54.21 o 11 3 0 122.98 -8.37 59.16 o 12 3 0 30.69 41.42 69.54 o 13 3 0 8.48 41.95 76.51 o 1 4 0 21.73 19.76 15.48 o 2 4 0 746.27 882.28 52.93 o 3 4 0 3635.39 3312.03 120.06 o 4 4 0 349.91 517.96 38.20 o 5 4 0 2281.65 2204.97 74.40 o 6 4 0 8.94 35.14 21.90 o 7 4 0 158.37 116.10 38.59 o 8 4 0 4.29 11.15 33.55 o 9 4 0 123.66 198.47 63.05 o 10 4 0 194.76 279.74 70.22 o 11 4 0 0.42 74.20 64.06 o 12 4 0 51.19 88.15 121.73 o 1 5 0 4017.99 3584.32 357.81 o 2 5 0 196.11 249.69 34.61 o 3 5 0 1106.93 1318.80 72.22 o 4 5 0 1666.34 1826.89 68.65 o 5 5 0 3700.37 3853.60 112.58 o 6 5 0 9716.39 8621.39 246.44 o 7 5 0 1308.43 1238.91 88.11 o 8 5 0 1216.24 1147.95 91.01 o 9 5 0 16.82 48.32 39.86 o 10 5 0 4.09 -33.44 53.83 o 11 5 0 0.78 26.43 65.73 o 12 5 0 36.18 124.16 77.68 o 0 6 0 1049.13 978.87 120.78 o 1 6 0 5217.12 4817.30 270.53 o 2 6 0 256.96 482.43 65.58 o 3 6 0 26.56 77.93 28.53 o 4 6 0 1092.69 845.19 57.65 o 5 6 0 681.07 670.83 84.11 o 6 6 0 3.42 4.82 29.17 o 7 6 0 1779.27 1702.22 108.96 o 8 6 0 540.95 529.71 68.48 o 9 6 0 194.58 234.74 54.31 o 10 6 0 777.01 763.29 112.10 o 11 6 0 267.74 184.00 81.14 o 12 6 0 249.50 206.25 81.98 o 1 7 0 1045.96 866.34 189.83 o 2 7 0 3055.93 3186.09 216.45 o 3 7 0 173.28 262.71 43.65 o 4 7 0 86.17 64.86 31.52 o 5 7 0 398.09 374.42 44.46 o 6 7 0 509.40 611.61 74.28 o 7 7 0 84.31 170.32 45.28 o 8 7 0 173.19 256.87 55.80 o 9 7 0 16.88 -2.88 44.28 o 10 7 0 63.23 244.65 80.65 o 11 7 0 7.77 119.96 74.40 o 0 8 0 1642.70 1715.34 185.43 o 1 8 0 3638.20 3492.88 172.58 o 2 8 0 5439.61 4806.06 420.82 o 3 8 0 1928.51 2143.83 210.56 o 4 8 0 231.34 353.03 133.14 o 5 8 0 0.52 -5.11 31.64 o 6 8 0 498.08 586.88 70.65 o 7 8 0 30.90 13.92 46.59 o 8 8 0 85.76 274.61 72.58 o 9 8 0 819.80 874.31 118.10 o 10 8 0 425.53 329.18 96.88 o 1 9 0 240.11 200.90 60.56 o 2 9 0 33.90 87.69 44.99 o 3 9 0 715.02 815.61 99.56 o 4 9 0 1050.12 992.14 87.96 o 5 9 0 5.49 -4.87 26.80 o 6 9 0 71.51 111.12 43.21 o 7 9 0 219.83 333.84 63.39 o 8 9 0 58.87 84.43 49.35 o 9 9 0 53.35 60.31 51.38 o 10 9 0 73.56 127.60 86.11 o 0 10 0 2076.56 1895.68 220.08 o 1 10 0 170.74 154.06 56.67 o 2 10 0 4.54 21.64 41.92 o 3 10 0 263.29 289.86 107.15 o 4 10 0 8.62 41.54 77.98 o 5 10 0 426.99 479.58 70.12 o 6 10 0 0.52 48.80 43.00 o 7 10 0 47.78 91.18 49.17 o 8 10 0 136.41 198.50 62.66 o 9 10 0 313.90 228.51 67.48 o 1 11 0 977.98 916.72 116.81 o 2 11 0 543.38 489.39 91.15 o 3 11 0 705.46 823.19 114.58 o 4 11 0 415.05 324.62 81.60 o 5 11 0 651.57 869.71 111.49 o 6 11 0 1116.07 878.24 156.21 o 7 11 0 499.20 598.72 123.25 o 0 12 0 0.65 17.37 78.30 o 1 12 0 12.04 -3.51 53.79 o 2 12 0 0.03 -21.48 57.60 o 3 12 0 33.96 64.34 73.33 o 4 12 0 32.98 89.73 73.05 o 5 12 0 9.28 57.21 104.68 o 6 12 0 14.36 120.28 60.81 o 1 13 0 205.18 183.61 83.32 o 2 13 0 213.10 236.98 79.19 o 3 13 0 147.76 213.65 80.74 o -13 1 1 833.11 675.04 138.79 o -12 1 1 814.51 736.65 112.38 o -11 1 1 244.39 247.52 75.34 o -10 1 1 1466.86 1288.84 133.31 o -9 1 1 188.50 205.70 64.38 o -8 1 1 105.71 154.61 52.91 o -7 1 1 25.86 70.52 27.36 o -6 1 1 1485.58 1391.41 50.41 o -5 1 1 479.11 825.21 33.83 o -4 1 1 1187.27 956.81 34.64 o -3 1 1 3723.75 4069.34 109.65 o -2 1 1 12083.28 12431.74 242.79 o -1 1 1 14539.61 20752.81 351.52 o 0 1 1 5741.90 8918.66 327.72 o 1 1 1 11261.62 12494.44 242.30 o 2 1 1 3469.53 3795.85 84.77 o 3 1 1 4430.64 3976.04 97.16 o 4 1 1 540.48 395.14 27.14 o 5 1 1 3074.02 2899.13 80.59 o 6 1 1 1320.59 1228.95 63.28 o 7 1 1 1668.39 1905.19 87.65 o 8 1 1 3151.49 2608.20 215.50 o 9 1 1 1956.31 2004.61 150.11 o 10 1 1 525.54 764.56 175.37 o 11 1 1 1061.08 1044.89 213.35 o 12 1 1 57.81 158.10 103.72 o 13 1 1 91.13 200.07 87.47 o -13 2 1 25.20 -84.55 56.37 o -12 2 1 19.01 -0.62 109.33 o -11 2 1 147.59 283.19 142.07 o -10 2 1 1054.46 1009.07 149.85 o -9 2 1 83.48 73.44 54.40 o -8 2 1 1655.07 1596.46 127.41 o -7 2 1 154.22 180.72 34.87 o -6 2 1 6362.39 5817.78 137.98 o -5 2 1 2734.41 2716.72 97.13 o -4 2 1 164.16 350.96 30.08 o -3 2 1 78.76 76.77 16.43 o -2 2 1 851.49 736.98 31.74 o -1 2 1 192.05 188.55 18.88 o 0 2 1 6598.25 5551.72 291.67 o 1 2 1 2262.30 2383.96 69.24 o 2 2 1 38422.67 42397.83 801.82 o 3 2 1 264.36 547.76 30.93 o 4 2 1 822.36 716.75 35.81 o 5 2 1 1056.87 1181.92 49.43 o 6 2 1 4036.93 3916.80 131.72 o 7 2 1 467.03 451.72 50.74 o 8 2 1 555.78 529.04 60.18 o 9 2 1 422.61 435.04 130.57 o 10 2 1 97.74 105.26 58.51 o 11 2 1 1.13 5.85 53.68 o 12 2 1 92.93 94.78 68.48 o 13 2 1 284.21 326.57 90.60 o -13 3 1 227.09 207.77 87.50 o -12 3 1 131.18 178.92 81.50 o -11 3 1 293.86 166.12 80.21 o -10 3 1 302.66 331.62 80.26 o -9 3 1 32.27 46.01 59.95 o -8 3 1 1198.98 1034.42 197.34 o -7 3 1 1131.93 993.79 92.43 o -6 3 1 85.15 34.60 18.00 o -5 3 1 2900.03 3051.47 73.08 o -4 3 1 1367.00 1511.35 43.44 o -2 3 1 5714.18 6198.58 161.35 o -1 3 1 1942.54 1428.19 53.69 o 0 3 1 4981.71 5978.20 193.73 o 1 3 1 1631.43 1528.04 56.50 o 2 3 1 3546.91 3142.01 94.44 o 3 3 1 15821.01 14398.72 294.89 o 4 3 1 1060.29 1052.01 47.87 o 5 3 1 990.40 1121.05 66.74 o 6 3 1 3077.81 2972.18 90.06 o 7 3 1 295.47 482.36 55.09 o 8 3 1 4013.08 3297.43 130.33 o 9 3 1 146.03 161.60 62.28 o 10 3 1 5.21 -14.81 67.78 o 11 3 1 2.39 65.91 60.23 o 12 3 1 5.82 -86.69 57.80 o 13 3 1 218.67 105.15 77.59 o -12 4 1 23.36 73.38 69.99 o -11 4 1 0.36 127.82 67.13 o -10 4 1 395.30 509.17 122.39 o -9 4 1 207.24 89.34 65.72 o -8 4 1 664.92 740.90 74.18 o -7 4 1 3650.87 3250.91 125.70 o -6 4 1 3867.72 4075.38 138.67 o -5 4 1 5003.31 4851.08 106.45 o -4 4 1 47.33 57.47 18.36 o -3 4 1 720.84 796.22 45.35 o -2 4 1 2280.89 2280.85 97.48 o -1 4 1 1283.06 1125.95 56.08 o 0 4 1 157.70 284.78 39.20 o 1 4 1 1777.71 1672.43 83.65 o 2 4 1 1273.28 1235.53 59.53 o 3 4 1 373.23 384.09 36.84 o 4 4 1 1950.32 1917.78 66.59 o 5 4 1 4890.64 4598.88 122.80 o 6 4 1 4894.69 4658.80 181.81 o 7 4 1 404.56 537.80 59.25 o 8 4 1 799.03 840.39 77.93 o 9 4 1 37.28 60.47 53.11 o 10 4 1 479.95 487.96 91.34 o 11 4 1 46.44 24.61 97.27 o 12 4 1 486.08 343.72 91.73 o -12 5 1 25.30 92.03 80.36 o -11 5 1 291.28 289.61 86.24 o -10 5 1 27.07 31.89 58.38 o -9 5 1 1791.71 1731.42 148.43 o -8 5 1 49.36 70.59 39.07 o -7 5 1 331.96 298.97 50.55 o -6 5 1 792.83 892.23 75.07 o -5 5 1 408.49 415.10 38.87 o -4 5 1 1324.88 1227.95 62.20 o -3 5 1 759.91 706.69 55.73 o -2 5 1 9529.23 8880.58 285.55 o -1 5 1 159.86 117.60 48.11 o 0 5 1 175.69 190.42 37.92 o 1 5 1 843.79 861.92 73.34 o 2 5 1 906.51 859.13 58.28 o 3 5 1 2937.56 2639.32 114.06 o 4 5 1 1088.81 1201.27 69.58 o 5 5 1 3468.87 3286.02 102.12 o 6 5 1 1885.96 1927.93 118.64 o 7 5 1 65.89 95.45 39.63 o 8 5 1 69.94 81.31 38.38 o 9 5 1 1120.12 1012.84 89.54 o 10 5 1 616.35 516.35 94.61 o 11 5 1 104.13 184.21 76.51 o 12 5 1 9.21 80.98 74.05 o -12 6 1 1.97 100.25 75.42 o -11 6 1 0.30 80.76 86.60 o -10 6 1 40.40 23.99 59.29 o -9 6 1 130.19 191.81 66.36 o -8 6 1 2431.45 1940.69 154.57 o -7 6 1 1931.92 1882.17 114.90 o -6 6 1 2417.10 2670.60 120.97 o -5 6 1 2692.95 2408.61 103.23 o -4 6 1 4230.27 3991.52 141.19 o -3 6 1 3837.35 3688.98 154.88 o -2 6 1 313.40 325.61 44.25 o -1 6 1 162.56 224.54 59.09 o 0 6 1 1905.45 1845.46 165.46 o 1 6 1 387.41 745.67 136.88 o 2 6 1 790.06 944.18 67.43 o 3 6 1 8831.07 8726.09 292.67 o 4 6 1 221.40 238.88 39.73 o 5 6 1 6645.50 5986.52 206.56 o 6 6 1 339.96 356.15 44.31 o 7 6 1 1136.98 1132.79 92.67 o 8 6 1 207.34 248.54 87.26 o 9 6 1 15.59 57.16 42.41 o 10 6 1 3.75 107.36 75.39 o 11 6 1 347.25 270.68 147.65 o -11 7 1 349.61 409.37 97.92 o -10 7 1 259.19 280.70 106.22 o -9 7 1 343.49 350.56 89.47 o -8 7 1 275.15 229.22 65.08 o -7 7 1 364.37 452.74 79.55 o -6 7 1 176.48 89.36 46.86 o -5 7 1 217.87 294.14 74.95 o -4 7 1 2229.84 2289.86 109.99 o -3 7 1 184.87 246.65 62.91 o -2 7 1 9277.10 8907.15 318.49 o -1 7 1 654.84 763.34 83.40 o 0 7 1 7030.23 7217.97 387.69 o 1 7 1 8564.90 8366.59 458.70 o 2 7 1 2827.72 3129.45 152.79 o 3 7 1 2667.89 2408.97 103.55 o 4 7 1 0.17 -1.31 28.19 o 5 7 1 2.14 -6.16 25.84 o 6 7 1 264.52 372.85 56.98 o 7 7 1 1576.22 1560.47 111.20 o 8 7 1 111.83 96.04 45.35 o 9 7 1 1077.49 1051.15 158.07 o 10 7 1 229.36 171.21 95.60 o 11 7 1 292.30 332.72 94.34 o -10 8 1 97.97 145.12 70.09 o -9 8 1 16.52 87.97 54.65 o -8 8 1 7.23 38.23 42.64 o -7 8 1 92.11 155.94 45.17 o -6 8 1 120.10 163.25 45.04 o -5 8 1 41.20 24.92 29.13 o -4 8 1 487.85 599.78 65.08 o -3 8 1 319.34 355.18 52.65 o -2 8 1 1211.36 1267.62 143.51 o -1 8 1 43.80 33.00 40.16 o 0 8 1 178.43 147.01 58.26 o 1 8 1 39.74 47.76 56.03 o 2 8 1 16.72 30.26 44.24 o 3 8 1 68.46 95.75 37.01 o 4 8 1 558.60 619.90 94.90 o 5 8 1 22.18 30.29 30.20 o 6 8 1 81.73 122.97 41.75 o 7 8 1 55.07 89.16 46.08 o 8 8 1 1.92 10.23 44.26 o 9 8 1 118.99 243.76 60.55 o 10 8 1 185.34 111.02 87.18 o -10 9 1 73.49 146.59 112.02 o -9 9 1 200.01 182.67 63.26 o -8 9 1 162.52 209.57 85.02 o -7 9 1 46.30 52.41 45.67 o -6 9 1 57.11 76.22 43.46 o -5 9 1 482.34 564.68 74.96 o -4 9 1 473.58 505.73 64.63 o -3 9 1 295.42 341.93 67.57 o -2 9 1 1007.28 1144.50 115.07 o -1 9 1 2074.24 1944.69 342.32 o 0 9 1 6834.39 7019.96 287.13 o 1 9 1 1607.63 1755.31 208.92 o 2 9 1 484.49 453.99 78.20 o 3 9 1 97.54 88.77 68.91 o 4 9 1 49.13 117.12 49.12 o 5 9 1 20.85 68.20 34.09 o 6 9 1 310.28 303.96 56.34 o 7 9 1 707.17 821.89 108.24 o 8 9 1 303.50 392.01 87.23 o 9 9 1 806.67 811.46 115.84 o -9 10 1 74.80 82.76 56.66 o -8 10 1 198.28 295.63 66.06 o -7 10 1 133.63 189.09 54.73 o -6 10 1 410.59 463.33 74.11 o -5 10 1 555.51 470.59 68.35 o -4 10 1 484.77 412.89 111.16 o -3 10 1 339.79 302.20 71.47 o -2 10 1 42.54 39.64 58.82 o -1 10 1 580.67 514.89 123.45 o 0 10 1 9.85 -40.24 41.66 o 1 10 1 567.82 507.35 152.61 o 2 10 1 6.74 -28.53 46.25 o 3 10 1 461.21 439.96 109.06 o 4 10 1 443.91 479.39 86.55 o 5 10 1 212.55 256.05 60.65 o 6 10 1 104.83 243.18 64.07 o 7 10 1 194.55 189.61 68.03 o 8 10 1 222.67 190.15 60.89 o -7 11 1 42.57 39.54 52.43 o -6 11 1 98.24 225.67 59.50 o -5 11 1 69.23 90.08 95.19 o -4 11 1 1.16 48.24 57.68 o -3 11 1 191.98 208.16 66.60 o -2 11 1 57.78 59.99 56.43 o -1 11 1 262.34 211.99 67.25 o 0 11 1 679.15 857.13 115.15 o 1 11 1 159.10 117.16 60.12 o 2 11 1 0.47 -66.28 44.19 o 3 11 1 119.43 193.12 69.97 o 4 11 1 3.53 6.42 55.29 o 5 11 1 43.30 230.06 112.17 o 6 11 1 28.47 48.94 47.62 o 7 11 1 151.22 258.92 66.57 o -6 12 1 551.81 567.19 123.28 o -5 12 1 466.92 458.70 84.20 o -4 12 1 672.14 438.54 139.62 o -3 12 1 444.57 402.07 87.04 o -2 12 1 62.33 54.24 58.04 o -1 12 1 202.00 239.31 77.62 o 0 12 1 1.11 151.29 66.36 o 1 12 1 645.94 602.31 102.39 o 2 12 1 99.87 158.41 71.01 o 3 12 1 496.45 483.24 120.46 o 4 12 1 1297.04 1252.91 150.51 o 5 12 1 226.55 224.63 130.81 o 6 12 1 581.94 482.27 134.92 o -3 13 1 1.53 58.10 66.81 o -2 13 1 6.33 65.15 68.78 o -1 13 1 87.57 224.71 138.15 o 0 13 1 134.39 70.59 68.59 o 1 13 1 8.21 126.08 72.45 o 2 13 1 49.16 55.64 87.38 o 3 13 1 349.93 418.90 97.86 o -13 0 2 499.66 609.92 158.22 o -12 0 2 1438.86 1074.69 194.92 o -11 0 2 2114.84 1908.74 233.83 o -10 0 2 6.85 4.16 73.65 o -9 0 2 66.68 16.93 71.21 o -8 0 2 17.12 22.81 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