#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219253.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_2219253_Fobs loop_ _publ_author_name 'Sun, Yan-Yan' 'Zhang, Ya-Wen' 'Zhang, Gong' 'Cheng, Lin' _publ_section_title ; catena-Poly[[triaquazinc(II)]-\m-1H-1,2,4-triazole-3,5-dicarboxylato] ; _journal_coeditor_code BT2754 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1113 _journal_volume 64 _journal_year 2008 _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 120.384 _cell_angle_gamma 90.000 _cell_length_a 10.7388 _cell_length_b 6.6608 _cell_length_c 13.7789 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file bt2754Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 160.82 _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 0 546.17 618.71 13.94 o 2 0 0 4881.83 5049.82 65.23 o 3 0 0 7327.17 7690.54 98.81 o 4 0 0 11201.67 11939.21 145.31 o 5 0 0 7542.31 7563.79 117.29 o 6 0 0 277.72 327.19 24.60 o 7 0 0 1431.06 1342.33 54.12 o 8 0 0 1254.39 1205.37 54.79 o 9 0 0 3153.00 2999.70 93.30 o 10 0 0 11.60 16.20 11.66 o 11 0 0 444.23 522.37 48.28 o 1 1 0 21813.57 22707.72 426.70 o 2 1 0 537.19 563.25 8.38 o 3 1 0 2027.12 1946.10 17.20 o 4 1 0 2537.37 2400.91 42.92 o 5 1 0 4523.95 4736.36 43.20 o 6 1 0 2434.11 2304.50 70.53 o 7 1 0 0.99 1.15 5.28 o 8 1 0 350.57 381.59 34.12 o 9 1 0 315.87 295.96 32.03 o 10 1 0 2442.21 2413.84 63.77 o 11 1 0 117.53 124.34 19.72 o 0 2 0 19680.30 20626.06 134.30 o 1 2 0 2107.95 2487.70 21.88 o 2 2 0 377.11 506.48 12.01 o 3 2 0 19.55 38.97 3.95 o 4 2 0 4383.80 4579.81 32.85 o 5 2 0 430.95 359.61 10.27 o 6 2 0 2.38 2.41 4.77 o 7 2 0 444.86 490.08 23.42 o 8 2 0 36.75 24.60 14.61 o 9 2 0 2214.41 1992.78 53.97 o 10 2 0 169.45 209.79 43.95 o 11 2 0 163.08 201.85 28.12 o 1 3 0 1432.18 1366.50 18.57 o 2 3 0 157.52 200.06 7.94 o 3 3 0 1774.39 1788.80 24.08 o 4 3 0 2.57 12.46 3.35 o 5 3 0 4.93 4.37 2.83 o 6 3 0 536.86 529.89 27.88 o 7 3 0 0.59 -0.40 6.10 o 8 3 0 749.34 762.95 101.29 o 9 3 0 98.71 114.55 20.83 o 10 3 0 370.98 428.22 31.11 o 0 4 0 198.32 190.81 11.98 o 1 4 0 0.50 -0.01 4.22 o 2 4 0 0.50 3.10 2.87 o 3 4 0 64.52 65.93 7.68 o 4 4 0 1110.02 990.94 44.44 o 5 4 0 10.80 12.31 4.00 o 6 4 0 5.45 1.36 6.08 o 7 4 0 30.47 52.51 12.30 o 8 4 0 349.37 372.40 30.78 o 9 4 0 198.41 204.46 22.35 o 1 5 0 11.51 15.08 4.12 o 2 5 0 0.40 5.66 4.22 o 3 5 0 1.06 4.81 3.97 o 4 5 0 231.92 223.20 11.69 o 5 5 0 417.49 410.02 14.64 o 6 5 0 11.26 20.26 7.45 o 7 5 0 142.05 163.60 24.68 o 8 5 0 8.64 10.02 9.01 o 9 5 0 95.84 108.32 17.67 o 0 6 0 654.52 635.49 25.55 o 1 6 0 155.73 155.20 10.78 o 2 6 0 856.58 892.31 21.64 o 3 6 0 43.73 59.25 9.54 o 4 6 0 313.49 303.34 22.57 o 5 6 0 142.24 130.73 11.00 o 6 6 0 602.76 553.51 39.99 o 7 6 0 279.57 227.29 31.95 o 1 7 0 1192.05 1255.82 52.75 o 2 7 0 90.03 90.42 22.07 o 3 7 0 986.21 938.01 38.04 o 4 7 0 441.45 505.03 81.30 o 5 7 0 114.49 123.33 27.45 o 0 8 0 157.35 182.49 30.53 o 1 8 0 14.63 11.81 9.72 o 2 8 0 627.12 636.42 36.83 o -11 1 1 17.06 23.60 10.09 o -10 1 1 16.66 11.83 9.09 o -9 1 1 3.73 5.61 8.64 o -8 1 1 101.55 93.16 25.70 o -7 1 1 16.87 18.26 6.58 o -6 1 1 189.75 181.93 27.37 o -5 1 1 1849.28 1965.69 33.56 o -4 1 1 527.59 658.59 10.52 o -3 1 1 228.75 215.66 5.54 o -2 1 1 17.97 41.71 3.37 o -1 1 1 1711.15 1849.29 29.36 o 0 1 1 3119.71 3370.15 28.20 o 1 1 1 245.64 271.87 5.60 o 2 1 1 3289.50 3582.67 30.32 o 3 1 1 5475.87 6316.88 51.62 o 4 1 1 502.94 539.95 8.83 o 5 1 1 346.75 317.79 32.18 o 6 1 1 69.37 95.16 21.57 o 7 1 1 1162.38 1124.05 36.06 o 8 1 1 855.17 761.41 91.30 o 9 1 1 209.18 196.21 23.69 o 10 1 1 2.37 7.22 9.53 o -11 2 1 187.68 213.93 24.32 o -10 2 1 1135.00 1098.81 42.47 o -9 2 1 21.23 20.30 13.19 o -8 2 1 46.08 60.03 11.83 o -7 2 1 505.15 507.06 23.47 o -6 2 1 397.49 371.97 12.02 o -5 2 1 316.21 344.72 8.54 o -4 2 1 2053.70 1954.26 25.80 o -3 2 1 532.22 466.05 9.99 o -2 2 1 592.80 531.37 9.97 o -1 2 1 1280.14 1253.64 14.61 o 0 2 1 25863.93 27519.23 121.38 o 1 2 1 81.10 37.98 3.52 o 2 2 1 999.97 1081.20 19.16 o 3 2 1 2206.95 2056.80 22.27 o 4 2 1 1463.03 1454.66 18.90 o 5 2 1 2011.12 2049.67 34.61 o 6 2 1 1660.34 1589.69 49.07 o 7 2 1 177.88 229.07 19.22 o 8 2 1 2307.82 2240.30 117.77 o 9 2 1 69.17 95.73 20.76 o 10 2 1 54.52 66.94 14.93 o -11 3 1 282.75 281.69 53.00 o -10 3 1 412.00 452.87 30.21 o -9 3 1 667.01 671.77 31.94 o -8 3 1 94.71 106.57 15.07 o -7 3 1 3838.68 3735.99 83.90 o -6 3 1 210.73 190.32 13.79 o -5 3 1 8313.96 7920.94 206.26 o -4 3 1 819.49 774.78 15.45 o -3 3 1 4225.57 4327.35 37.37 o -2 3 1 5008.76 5025.46 39.63 o -1 3 1 3193.99 3245.78 29.67 o 0 3 1 7200.88 7243.45 85.89 o 1 3 1 924.35 1017.36 16.49 o 2 3 1 6442.22 6290.45 46.60 o 3 3 1 2140.46 2190.45 23.41 o 4 3 1 4306.83 4299.21 41.64 o 5 3 1 165.78 165.50 8.67 o 6 3 1 1033.96 1004.55 33.00 o 7 3 1 2098.30 2131.92 51.52 o 8 3 1 1.56 -0.45 7.25 o 9 3 1 1614.07 1668.56 64.89 o 10 3 1 219.17 211.65 24.21 o -10 4 1 242.68 262.53 26.01 o -9 4 1 591.17 620.38 40.59 o -8 4 1 1732.58 1741.49 55.54 o -7 4 1 42.84 45.10 10.47 o -6 4 1 3850.42 3710.87 45.22 o -5 4 1 886.64 819.73 29.67 o -4 4 1 5944.10 5429.47 251.28 o -3 4 1 3521.98 3428.95 36.50 o -2 4 1 1652.31 1654.38 23.77 o -1 4 1 6313.34 6404.00 52.70 o 0 4 1 1763.16 1822.96 39.89 o 1 4 1 887.20 818.94 20.74 o 2 4 1 627.07 629.95 18.07 o 3 4 1 2368.97 2126.33 95.40 o 4 4 1 639.07 576.95 16.97 o 5 4 1 1549.15 1436.70 24.79 o 6 4 1 1246.11 1230.32 64.55 o 7 4 1 425.34 468.03 26.30 o 8 4 1 1815.58 1847.02 104.35 o 9 4 1 366.88 342.48 27.94 o -9 5 1 130.77 150.30 19.59 o -8 5 1 12.99 27.50 9.42 o -7 5 1 1741.16 1721.07 47.01 o -6 5 1 192.57 170.57 13.09 o -5 5 1 766.85 715.08 29.04 o -4 5 1 690.05 689.89 21.35 o -3 5 1 1559.98 1578.72 31.69 o -2 5 1 1901.81 1874.60 28.23 o -1 5 1 277.51 236.05 12.02 o 0 5 1 204.99 189.76 11.97 o 1 5 1 0.38 4.51 3.41 o 2 5 1 645.66 624.73 16.57 o 3 5 1 75.63 79.84 7.73 o 4 5 1 619.78 597.44 17.25 o 5 5 1 515.20 493.68 15.96 o 6 5 1 842.97 867.79 33.12 o 7 5 1 759.33 764.00 42.09 o 8 5 1 270.68 275.82 25.13 o -8 6 1 559.16 564.31 42.21 o -7 6 1 28.30 23.60 13.80 o -6 6 1 438.96 479.25 25.63 o -5 6 1 50.37 53.87 8.97 o -4 6 1 1468.07 1499.41 34.14 o -3 6 1 306.02 299.83 17.23 o -2 6 1 653.64 716.87 40.67 o -1 6 1 773.86 804.54 24.99 o 0 6 1 4.37 9.92 5.80 o 1 6 1 1070.05 1110.32 29.30 o 2 6 1 82.05 79.43 10.39 o 3 6 1 574.56 565.60 21.49 o 4 6 1 357.18 364.19 18.98 o 5 6 1 213.44 233.81 20.53 o 6 6 1 347.52 416.18 38.71 o 7 6 1 12.42 46.92 19.12 o -6 7 1 22.76 25.24 15.53 o -5 7 1 72.59 113.96 35.88 o -4 7 1 67.34 84.76 14.64 o -3 7 1 535.90 591.66 32.81 o -2 7 1 317.01 350.09 26.52 o -1 7 1 254.66 235.41 23.02 o 0 7 1 42.36 36.96 10.95 o 1 7 1 0.70 -4.89 7.21 o 2 7 1 606.84 638.10 78.31 o 3 7 1 18.85 19.56 9.65 o 4 7 1 25.78 35.88 11.65 o 5 7 1 330.15 347.03 37.90 o -2 8 1 1.18 13.40 9.13 o -1 8 1 41.79 62.00 14.38 o 0 8 1 1.59 9.23 8.77 o 1 8 1 163.31 153.12 20.74 o 2 8 1 42.38 37.31 14.93 o -12 0 2 1188.68 1294.25 71.82 o -11 0 2 109.41 123.47 26.58 o -10 0 2 1865.50 1856.02 74.88 o -9 0 2 3490.88 3248.22 92.97 o -8 0 2 593.73 527.41 35.65 o -7 0 2 6559.57 6728.72 121.91 o -6 0 2 1267.67 1235.36 44.30 o -5 0 2 10705.50 11039.29 80.86 o -4 0 2 3.26 -3.72 2.48 o -3 0 2 19630.62 20635.03 129.10 o -2 0 2 46.61 62.21 3.93 o -1 0 2 1811.61 1797.17 24.52 o 0 0 2 9977.83 10577.74 69.72 o 1 0 2 3902.65 4351.58 37.43 o 2 0 2 22368.43 24254.70 150.55 o 3 0 2 39.56 78.80 5.09 o 4 0 2 24438.67 26708.08 169.78 o 5 0 2 137.08 88.74 15.22 o 6 0 2 2257.47 2085.66 65.87 o 7 0 2 687.99 667.44 39.82 o 8 0 2 1010.62 1063.92 54.90 o 9 0 2 1547.17 1543.47 71.10 o 10 0 2 189.87 193.82 31.86 o -12 1 2 39.19 62.33 24.01 o -11 1 2 712.75 815.60 37.52 o -10 1 2 2473.04 2441.61 191.52 o -9 1 2 758.27 690.34 30.55 o -8 1 2 3398.24 3417.83 63.84 o -7 1 2 1281.64 1382.45 36.57 o -6 1 2 4113.15 3770.88 51.02 o -5 1 2 237.26 268.56 6.74 o -4 1 2 388.88 242.03 6.45 o -3 1 2 5.04 3.83 1.75 o -2 1 2 2442.88 2306.62 18.31 o -1 1 2 5836.52 6272.27 50.26 o 0 1 2 1438.56 1581.55 14.95 o 1 1 2 2694.21 2710.30 21.12 o 2 1 2 5129.32 5481.05 34.96 o 3 1 2 18872.07 20865.83 98.04 o 4 1 2 2.34 4.84 2.15 o 5 1 2 2041.87 1915.48 41.49 o 6 1 2 670.04 705.42 27.18 o 7 1 2 2957.40 2913.14 60.44 o 8 1 2 2344.53 2219.95 131.55 o 9 1 2 198.29 174.65 20.30 o 10 1 2 595.98 614.62 36.50 o -11 2 2 13.29 19.10 11.28 o -10 2 2 119.10 179.33 30.80 o -9 2 2 957.63 1012.31 46.37 o -8 2 2 814.44 787.97 30.18 o -7 2 2 1693.18 1749.61 68.15 o -6 2 2 586.64 618.67 11.98 o -5 2 2 1924.28 1773.85 34.47 o -4 2 2 976.84 930.55 14.78 o -3 2 2 1741.14 1705.21 19.15 o -2 2 2 31.18 15.24 2.58 o -1 2 2 499.21 676.87 15.73 o 0 2 2 11802.06 12871.98 149.23 o 1 2 2 287.99 364.35 9.58 o 2 2 2 1246.15 1064.30 15.38 o 3 2 2 276.34 322.95 12.44 o 4 2 2 4491.28 4718.42 38.16 o 5 2 2 138.13 112.44 12.41 o 6 2 2 270.89 231.76 18.21 o 7 2 2 204.27 194.69 18.67 o 8 2 2 379.94 417.47 33.71 o 9 2 2 655.45 624.67 32.67 o 10 2 2 0.34 14.36 10.57 o -11 3 2 144.96 175.77 21.90 o -10 3 2 44.96 47.82 12.16 o -9 3 2 68.63 92.70 14.44 o -8 3 2 62.77 74.30 12.57 o -7 3 2 1820.74 1854.73 40.68 o -6 3 2 2800.52 2745.87 94.73 o -5 3 2 142.48 152.38 8.36 o -4 3 2 1132.55 1138.98 18.55 o -3 3 2 20.09 25.53 3.65 o -2 3 2 3218.38 3323.74 42.56 o -1 3 2 5011.67 5360.39 39.68 o 0 3 2 2293.05 2656.50 43.12 o 1 3 2 3858.38 3992.31 37.14 o 2 3 2 296.67 340.14 8.74 o 3 3 2 436.62 451.29 12.07 o 4 3 2 374.35 377.20 12.33 o 5 3 2 94.90 99.74 11.76 o 6 3 2 2.35 14.37 6.96 o 7 3 2 2.96 9.50 7.77 o 8 3 2 7.67 3.38 7.93 o 9 3 2 11.13 6.85 9.65 o -10 4 2 303.93 292.43 31.81 o -9 4 2 200.18 197.26 20.64 o -8 4 2 310.05 285.32 72.03 o -7 4 2 12.16 20.04 6.40 o -6 4 2 126.32 142.37 9.48 o -5 4 2 17.71 12.71 4.35 o -4 4 2 32.60 47.20 7.04 o -3 4 2 6.99 6.40 4.62 o -2 4 2 524.97 493.82 12.77 o -1 4 2 84.98 85.15 6.33 o 0 4 2 3208.43 3356.04 34.04 o 1 4 2 1066.25 1074.26 42.61 o 2 4 2 588.63 648.49 18.85 o 3 4 2 433.21 409.30 13.98 o 4 4 2 276.78 266.68 11.76 o 5 4 2 82.38 94.47 9.95 o 6 4 2 33.13 44.52 10.77 o 7 4 2 18.84 11.13 8.53 o 8 4 2 42.26 57.56 14.22 o 9 4 2 27.00 26.32 11.85 o -9 5 2 235.39 237.48 23.17 o -8 5 2 317.36 314.12 31.08 o -7 5 2 0.33 -3.91 6.76 o -6 5 2 42.17 48.44 10.20 o -5 5 2 37.55 41.96 6.36 o -4 5 2 371.49 370.67 16.53 o -3 5 2 475.93 465.96 19.45 o -2 5 2 48.80 54.80 6.35 o -1 5 2 165.79 186.09 9.93 o 0 5 2 298.22 282.48 13.99 o 1 5 2 1.78 8.18 5.14 o 2 5 2 375.48 379.07 16.87 o 3 5 2 119.62 132.33 11.75 o 4 5 2 17.44 14.06 5.92 o 5 5 2 15.40 25.71 16.28 o 6 5 2 373.62 370.94 36.70 o 7 5 2 205.79 250.03 34.48 o 8 5 2 73.95 81.65 24.96 o -8 6 2 11.72 12.67 9.91 o -7 6 2 807.16 787.62 46.92 o -6 6 2 108.36 118.94 15.20 o -5 6 2 655.39 669.76 33.01 o -4 6 2 10.98 9.43 6.06 o -3 6 2 1079.45 1057.76 28.88 o -2 6 2 226.63 219.65 15.25 o -1 6 2 713.92 676.11 23.00 o 0 6 2 10.47 17.54 6.79 o 1 6 2 52.24 42.70 8.45 o 2 6 2 1543.14 1475.51 49.54 o 3 6 2 52.40 53.61 10.14 o 4 6 2 87.32 97.02 12.07 o 5 6 2 87.56 109.60 15.91 o 6 6 2 1022.02 1001.84 57.07 o -6 7 2 504.04 602.32 46.33 o -5 7 2 38.21 29.70 8.86 o -4 7 2 1522.99 1550.52 45.44 o -3 7 2 63.33 64.63 10.98 o -2 7 2 912.35 992.76 30.98 o -1 7 2 414.63 395.89 23.12 o 0 7 2 346.46 343.95 20.80 o 1 7 2 1014.65 1061.58 49.25 o 2 7 2 82.59 92.27 18.66 o 3 7 2 853.24 826.33 28.67 o 4 7 2 0.56 10.08 9.76 o 5 7 2 260.86 275.26 25.04 o -3 8 2 406.57 383.20 30.80 o -2 8 2 74.87 87.20 17.89 o -1 8 2 360.28 349.49 29.23 o 0 8 2 183.61 182.80 22.29 o 1 8 2 10.97 21.03 10.80 o -12 1 3 105.04 120.44 19.54 o -11 1 3 14.44 14.25 9.84 o -10 1 3 991.42 970.94 37.77 o -9 1 3 16.55 16.89 8.33 o -8 1 3 234.88 231.89 22.04 o -7 1 3 851.92 839.73 27.83 o -6 1 3 533.77 591.73 14.55 o -5 1 3 398.45 341.87 8.43 o -4 1 3 1367.52 1437.79 16.87 o -3 1 3 696.88 660.20 10.33 o -2 1 3 6562.64 7038.46 39.41 o -1 1 3 135.74 151.39 5.94 o 0 1 3 123.46 72.24 3.98 o 1 1 3 626.26 755.07 11.43 o 2 1 3 242.91 213.41 6.60 o 3 1 3 53.80 46.57 4.11 o 4 1 3 1012.77 943.88 14.41 o 5 1 3 406.69 469.67 21.24 o 6 1 3 530.28 527.62 59.55 o 7 1 3 26.22 31.48 9.23 o 8 1 3 219.21 197.64 46.78 o 9 1 3 187.12 210.95 22.71 o -12 2 3 39.34 42.20 12.96 o -11 2 3 379.37 414.31 29.54 o -10 2 3 5.74 1.06 9.03 o -9 2 3 922.58 913.71 34.91 o -8 2 3 1530.09 1561.17 42.08 o -7 2 3 113.62 122.98 10.93 o -6 2 3 927.37 858.83 15.44 o -5 2 3 23.27 19.93 3.30 o -4 2 3 533.45 450.04 10.39 o -3 2 3 223.01 191.71 6.58 o -2 2 3 85.43 56.49 3.52 o -1 2 3 3702.16 4114.73 28.53 o 0 2 3 2298.35 2277.74 24.25 o 1 2 3 149.05 129.80 5.87 o 2 2 3 4330.67 4684.24 36.86 o 3 2 3 3119.07 3140.59 30.32 o 4 2 3 1545.16 1618.63 23.42 o 5 2 3 1902.38 1884.86 43.35 o 6 2 3 21.46 36.57 8.93 o 7 2 3 550.42 539.23 27.30 o 8 2 3 735.21 681.11 32.55 o 9 2 3 704.26 630.82 33.68 o -11 3 3 46.57 69.39 14.54 o -10 3 3 3350.99 3302.67 72.71 o -9 3 3 31.58 37.10 10.26 o -8 3 3 1872.66 1944.19 40.03 o -7 3 3 1283.23 1283.74 82.02 o -6 3 3 637.46 550.34 32.85 o -5 3 3 4698.74 4516.45 43.47 o -4 3 3 17.39 23.72 4.99 o -3 3 3 8864.39 9375.98 59.75 o -2 3 3 2835.03 3105.82 39.97 o -1 3 3 10363.04 10703.56 71.64 o 0 3 3 1022.02 967.39 12.35 o 1 3 3 1590.40 1501.56 20.31 o 2 3 3 2829.30 2765.19 44.43 o 3 3 3 795.09 814.60 16.76 o 4 3 3 1759.89 1685.91 24.87 o 5 3 3 134.55 161.31 15.54 o 6 3 3 2042.75 2022.71 49.62 o 7 3 3 7.12 18.30 8.90 o 8 3 3 508.91 493.22 29.57 o 9 3 3 217.66 261.81 26.19 o -10 4 3 1.50 18.24 9.73 o -9 4 3 1524.24 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