#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/05/2010509.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_2010509_Fobs loop_ _publ_author_name 'Tong, Ye-Xiang' 'Su, Cheng-Yong' 'Zhang, Ze-Fu' 'Kang, Bei-Sheng' 'Yu, Xiao-Lan' 'Chen, Xiao-Ming' _publ_section_title ; Bis(thiosemicarbazide-S,N)zinc(II) dinitrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 44 _journal_page_last 45 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.020 _cell_angle_gamma 90.000 _cell_length_a 11.1650 _cell_length_b 7.6050 _cell_length_c 14.1670 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7092 _[local]_cod_data_source_file bk1501Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNCS in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.22 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 84.03 83.65 4.71 o 6 0 0 6426.49 6072.38 60.17 o 8 0 0 222.90 224.37 10.01 o 10 0 0 1106.14 1086.53 23.03 o 12 0 0 184.87 206.71 13.53 o 14 0 0 785.35 827.76 24.72 o 3 1 0 6044.67 6921.18 52.19 o 5 1 0 694.63 769.23 14.40 o 7 1 0 3605.26 3446.30 49.57 o 9 1 0 855.44 825.95 19.65 o 11 1 0 4.00 14.50 9.69 o 13 1 0 132.65 142.18 15.03 o 15 1 0 223.15 251.40 18.07 o 0 2 0 10934.12 11746.79 73.82 o 2 2 0 47054.59 49345.57 192.13 o 4 2 0 3600.28 3726.53 46.47 o 6 2 0 1854.28 1792.76 29.71 o 8 2 0 1166.33 1119.65 23.05 o 10 2 0 160.43 159.72 11.13 o 12 2 0 1.75 3.55 11.45 o 14 2 0 171.11 156.97 16.80 o 1 3 0 797.69 786.34 15.14 o 3 3 0 13298.12 13570.81 100.73 o 5 3 0 4779.88 4744.70 62.29 o 7 3 0 613.20 588.65 15.80 o 9 3 0 2099.34 2049.05 35.76 o 11 3 0 1697.47 1643.81 34.79 o 13 3 0 342.05 351.62 18.92 o 0 4 0 176.19 190.38 8.37 o 2 4 0 1115.64 1150.68 21.09 o 4 4 0 340.71 318.80 11.21 o 6 4 0 4414.98 4525.31 61.23 o 8 4 0 1504.86 1556.40 30.27 o 10 4 0 644.87 684.59 21.06 o 12 4 0 187.14 209.14 16.12 o 14 4 0 6.71 -16.41 16.41 o 1 5 0 249.61 306.61 11.67 o 3 5 0 18.40 12.97 8.32 o 5 5 0 1830.12 1813.87 33.74 o 7 5 0 241.43 232.08 13.08 o 9 5 0 676.29 645.83 21.45 o 11 5 0 724.78 712.85 23.45 o 13 5 0 125.62 117.23 17.19 o 0 6 0 41.52 60.05 9.85 o 2 6 0 3841.33 3880.00 62.30 o 4 6 0 1127.45 1167.06 25.19 o 6 6 0 810.90 811.11 22.61 o 8 6 0 1534.28 1580.62 34.96 o 10 6 0 369.54 392.58 19.32 o 12 6 0 12.88 22.61 15.31 o 1 7 0 1300.45 1272.43 25.41 o 3 7 0 402.34 402.13 16.50 o 5 7 0 651.01 680.86 20.71 o 7 7 0 149.59 132.53 15.32 o 9 7 0 40.42 39.01 15.58 o 11 7 0 2.57 -2.12 16.40 o 0 8 0 2121.04 2275.00 43.30 o 2 8 0 114.54 101.60 15.10 o 4 8 0 139.22 127.88 15.41 o 6 8 0 194.66 210.80 16.89 o 8 8 0 16.31 -7.00 16.35 o 10 8 0 13.17 19.43 18.08 o 1 9 0 910.63 931.10 25.34 o 3 9 0 874.68 933.22 27.83 o 5 9 0 128.09 126.82 18.12 o 7 9 0 14.83 31.84 17.26 o 0 10 0 20.40 12.37 16.88 o 2 10 0 14.25 12.72 17.06 o 4 10 0 3.50 39.35 16.33 o -15 1 1 782.86 881.81 26.85 o -13 1 1 251.10 247.14 15.40 o -11 1 1 28.59 32.02 10.23 o -9 1 1 203.47 196.05 10.45 o -7 1 1 1114.12 1165.04 21.24 o -5 1 1 4686.17 4888.95 50.74 o -3 1 1 27624.48 29652.19 121.51 o 3 1 1 20883.30 23881.86 113.04 o 5 1 1 5431.35 5490.85 55.57 o 7 1 1 1107.73 1046.31 20.93 o 9 1 1 384.71 396.46 13.61 o 11 1 1 39.96 37.05 10.57 o 13 1 1 58.04 58.76 13.18 o 15 1 1 3.85 11.37 14.69 o -14 2 1 2.78 -1.58 13.86 o -12 2 1 162.99 172.95 13.89 o -10 2 1 8.20 21.36 9.29 o -8 2 1 6885.05 6553.41 76.19 o -6 2 1 13618.54 13171.28 98.90 o -4 2 1 88.15 132.76 6.33 o -2 2 1 32372.79 34439.05 148.31 o 0 2 1 20564.19 21367.67 1314.05 o 2 2 1 4269.32 4259.66 46.46 o 4 2 1 29.50 64.17 5.92 o 6 2 1 9618.01 9050.29 83.65 o 8 2 1 203.56 228.42 10.46 o 10 2 1 1557.63 1526.74 30.14 o 12 2 1 1647.94 1813.31 36.64 o 14 2 1 131.66 121.63 16.75 o -13 3 1 190.59 173.17 16.36 o -11 3 1 81.20 94.61 12.38 o -9 3 1 3519.88 3371.21 55.94 o -7 3 1 18.32 24.86 7.61 o -5 3 1 310.51 303.56 10.83 o -3 3 1 203.25 243.96 8.88 o -1 3 1 457.88 499.64 11.40 o 1 3 1 1543.11 1680.51 26.34 o 3 3 1 856.05 955.21 18.28 o 5 3 1 351.64 371.64 11.79 o 7 3 1 130.95 158.03 9.89 o 9 3 1 351.98 357.94 14.70 o 11 3 1 27.95 16.60 11.72 o 13 3 1 659.68 664.70 24.07 o -14 4 1 2.18 11.56 15.41 o -12 4 1 15.34 9.16 13.30 o -10 4 1 1009.94 1075.13 25.40 o -8 4 1 2057.53 2055.25 36.00 o -6 4 1 5583.79 5573.52 75.81 o -4 4 1 20360.18 20203.94 142.48 o -2 4 1 1347.03 1271.38 23.08 o 0 4 1 1198.11 1360.21 16.45 o 2 4 1 830.98 832.68 17.69 o 4 4 1 58.43 56.85 7.70 o 6 4 1 281.19 311.03 11.96 o 8 4 1 4827.49 4550.08 68.47 o 10 4 1 1869.13 1805.38 37.10 o 12 4 1 676.95 612.65 22.30 o 14 4 1 556.39 563.98 25.30 o -13 5 1 8.33 10.85 15.48 o -11 5 1 728.94 717.38 23.95 o -9 5 1 114.04 150.86 13.12 o -7 5 1 1673.63 1770.05 32.97 o -5 5 1 3957.55 3943.93 61.52 o -3 5 1 4276.48 4048.98 58.32 o -1 5 1 67.27 69.09 8.29 o 1 5 1 1131.63 1097.10 20.90 o 3 5 1 2762.29 2700.87 44.27 o 5 5 1 715.44 732.37 18.84 o 7 5 1 216.43 212.54 12.97 o 9 5 1 670.10 705.15 21.71 o 11 5 1 1268.40 1313.91 31.68 o 13 5 1 25.21 18.35 17.20 o -12 6 1 131.87 127.38 17.92 o -10 6 1 12.16 17.60 13.66 o -8 6 1 617.69 688.56 21.15 o -6 6 1 1874.09 1887.69 36.12 o -4 6 1 644.27 658.64 18.62 o -2 6 1 275.60 326.61 13.06 o 0 6 1 150.86 166.77 7.96 o 2 6 1 2696.78 2732.49 45.51 o 4 6 1 2820.72 2916.65 51.76 o 6 6 1 0.75 2.35 10.69 o 8 6 1 147.70 123.38 14.62 o 10 6 1 363.62 298.94 19.36 o 12 6 1 362.08 370.27 22.53 o -11 7 1 8.22 15.10 16.56 o -9 7 1 117.35 109.00 16.11 o -7 7 1 603.79 617.49 21.15 o -5 7 1 621.32 616.01 19.82 o -3 7 1 1471.03 1480.13 31.34 o -1 7 1 1486.96 1537.02 32.27 o 1 7 1 570.37 544.48 18.42 o 3 7 1 630.31 635.45 19.71 o 5 7 1 539.80 554.68 20.34 o 7 7 1 293.26 289.29 18.24 o 9 7 1 155.69 132.47 17.26 o 11 7 1 177.63 191.23 20.15 o -10 8 1 101.62 98.54 18.90 o -8 8 1 9.49 16.62 15.06 o -6 8 1 59.84 45.46 15.22 o -4 8 1 4.75 24.26 12.20 o -2 8 1 122.55 133.83 14.08 o 0 8 1 2522.59 2729.83 35.01 o 2 8 1 2487.42 2590.98 49.14 o 4 8 1 1166.08 1172.17 30.44 o 6 8 1 355.36 385.50 20.69 o 8 8 1 156.42 135.52 19.37 o 10 8 1 91.52 123.70 20.04 o -7 9 1 126.02 113.97 18.91 o -5 9 1 30.42 9.01 16.60 o -3 9 1 77.01 66.18 15.76 o -1 9 1 19.42 24.16 14.59 o 1 9 1 7.43 -6.81 14.93 o 3 9 1 102.21 117.88 17.01 o 5 9 1 5.04 1.51 15.92 o 7 9 1 33.06 19.95 18.84 o -4 10 1 8.89 2.56 17.47 o -2 10 1 267.22 253.71 20.86 o 0 10 1 555.51 566.31 22.17 o 2 10 1 537.16 522.08 24.54 o 4 10 1 218.74 217.82 22.30 o -14 0 2 814.29 874.39 26.39 o -12 0 2 789.86 787.96 21.76 o -10 0 2 3523.63 3432.30 52.88 o -8 0 2 9674.89 9427.05 86.28 o -6 0 2 780.25 768.03 14.95 o -4 0 2 13674.17 14428.28 80.84 o -2 0 2 11329.84 13086.34 64.26 o 2 0 2 5063.75 5786.38 48.24 o 4 0 2 76850.06 72411.67 229.17 o 6 0 2 19863.11 20284.04 121.58 o 8 0 2 4022.93 3795.01 57.33 o 10 0 2 787.35 765.89 19.53 o 12 0 2 6.52 15.85 10.94 o 14 0 2 230.22 221.73 16.42 o -15 1 2 20.01 7.37 15.93 o -13 1 2 208.62 182.81 14.52 o -11 1 2 294.61 283.12 13.46 o -9 1 2 1597.81 1575.74 30.05 o -7 1 2 438.24 435.37 11.93 o -5 1 2 841.53 844.43 15.75 o -3 1 2 25719.02 27250.64 115.83 o 3 1 2 225.90 189.99 6.97 o 5 1 2 663.80 666.94 14.32 o 7 1 2 2107.13 2166.38 33.81 o 9 1 2 26.83 24.74 8.83 o 11 1 2 402.44 418.17 15.79 o 13 1 2 351.05 339.73 17.50 o -14 2 2 240.82 224.99 17.85 o -12 2 2 1187.76 1225.52 28.89 o -10 2 2 1012.05 1029.08 23.28 o -8 2 2 758.76 753.93 18.30 o -6 2 2 505.27 489.52 12.08 o -4 2 2 164.09 191.69 6.71 o -2 2 2 13887.92 14638.62 87.08 o 0 2 2 130.96 114.91 3.75 o 2 2 2 26337.75 27128.38 136.09 o 4 2 2 2408.94 2504.92 37.45 o 6 2 2 9624.48 9693.13 89.33 o 8 2 2 3856.61 3740.22 53.82 o 12 2 2 329.22 350.56 17.12 o 14 2 2 101.40 112.90 15.73 o -15 3 2 74.15 68.41 16.23 o -13 3 2 2.09 -2.98 12.86 o -11 3 2 403.66 371.48 16.37 o -9 3 2 993.28 979.83 22.75 o -7 3 2 4170.35 3852.26 59.65 o -5 3 2 23092.83 22785.11 141.05 o -3 3 2 12693.91 12766.92 95.20 o -1 3 2 703.06 750.29 14.59 o 1 3 2 2672.44 2736.53 37.25 o 3 3 2 5259.69 5164.46 62.35 o 5 3 2 674.22 626.04 15.55 o 7 3 2 322.78 323.47 12.35 o 9 3 2 1699.12 1839.59 35.04 o 11 3 2 1282.98 1196.75 28.48 o 13 3 2 294.04 298.52 19.07 o -14 4 2 1.85 9.54 15.42 o -12 4 2 70.25 59.20 13.12 o -10 4 2 32.02 30.28 10.49 o -8 4 2 266.88 238.00 12.91 o -6 4 2 1523.78 1582.96 29.12 o -4 4 2 3322.17 3154.58 47.52 o -2 4 2 9310.87 9453.36 88.86 o 0 4 2 2269.62 2467.78 75.03 o 2 4 2 37.29 49.16 6.96 o 4 4 2 86.23 111.53 8.69 o 6 4 2 890.10 835.08 19.18 o 8 4 2 4.53 16.92 10.45 o 10 4 2 900.07 910.52 25.02 o 12 4 2 339.69 358.80 19.20 o -13 5 2 48.01 56.81 15.70 o -11 5 2 49.80 57.64 13.54 o -9 5 2 404.02 396.74 16.02 o -7 5 2 3148.85 3021.78 52.35 o -5 5 2 4759.38 4721.85 65.61 o -3 5 2 2165.82 1975.65 35.17 o -1 5 2 3280.93 3110.53 45.68 o 1 5 2 534.63 553.55 14.78 o 3 5 2 4.69 13.63 7.83 o 5 5 2 15.98 12.81 9.56 o 7 5 2 60.55 57.60 11.51 o 9 5 2 522.53 489.36 18.65 o 11 5 2 280.75 276.69 17.99 o 13 5 2 229.52 249.22 20.65 o -12 6 2 35.90 56.59 15.59 o -10 6 2 37.73 17.21 14.03 o -8 6 2 728.21 733.45 22.50 o -6 6 2 1687.93 1650.11 33.92 o -4 6 2 2596.29 2536.13 44.90 o -2 6 2 1836.75 1804.42 34.40 o 0 6 2 3487.32 3444.39 50.86 o 2 6 2 2918.48 2862.65 49.41 o 4 6 2 629.40 626.18 19.48 o 6 6 2 1386.23 1407.62 31.76 o 8 6 2 1390.62 1311.72 32.69 o 10 6 2 193.45 177.92 17.57 o 12 6 2 230.24 259.63 21.71 o -11 7 2 137.90 154.38 18.84 o -9 7 2 2.19 -10.59 13.77 o -7 7 2 66.64 49.75 13.34 o -5 7 2 69.90 61.82 12.59 o -3 7 2 792.55 809.02 21.37 o -1 7 2 761.96 755.47 21.18 o 1 7 2 567.29 561.92 19.64 o 3 7 2 1350.39 1360.08 28.75 o 5 7 2 1410.96 1463.70 33.03 o 7 7 2 212.09 244.85 17.82 o 9 7 2 96.88 129.32 17.89 o 11 7 2 36.48 57.43 19.21 o -10 8 2 24.23 21.77 17.37 o -8 8 2 51.04 87.22 16.21 o -6 8 2 233.28 224.79 16.55 o -4 8 2 22.73 18.96 13.07 o -2 8 2 176.56 184.30 15.99 o 0 8 2 497.38 523.37 14.18 o 2 8 2 69.37 104.53 13.66 o 4 8 2 311.57 351.73 17.76 o 6 8 2 231.47 194.34 19.41 o 8 8 2 161.53 187.09 20.01 o -7 9 2 4.77 55.88 15.92 o -5 9 2 3.16 -0.49 14.88 o -3 9 2 242.36 233.87 18.42 o -1 9 2 46.09 72.39 14.85 o 1 9 2 418.96 407.52 20.70 o 3 9 2 1145.12 1169.68 31.10 o 5 9 2 692.81 688.23 26.86 o 7 9 2 281.06 272.04 23.70 o -4 10 2 61.00 22.57 18.33 o -2 10 2 87.45 75.05 17.58 o 0 10 2 215.93 209.90 20.56 o 2 10 2 11.18 42.94 16.67 o 4 10 2 2.95 -3.25 18.40 o -15 1 3 67.11 92.89 15.76 o -13 1 3 1050.20 1053.67 26.85 o -11 1 3 6323.90 6062.95 85.20 o -9 1 3 4960.16 4844.38 66.99 o -7 1 3 559.13 536.20 12.66 o -5 1 3 2597.62 2588.20 37.39 o -3 1 3 1808.65 2162.55 29.50 o -1 1 3 987.50 1162.57 17.51 o 1 1 3 3833.29 3779.67 36.53 o 3 1 3 24310.94 25659.12 129.85 o 5 1 3 14235.00 14358.16 100.68 o 7 1 3 6710.64 6383.54 72.02 o 9 1 3 2711.99 2516.03 42.46 o 11 1 3 596.90 572.21 18.88 o 13 1 3 4.04 -3.57 13.02 o -14 2 3 26.75 60.33 13.63 o -12 2 3 114.95 126.51 13.06 o -10 2 3 160.49 237.09 11.99 o -8 2 3 3793.20 3776.25 57.39 o -6 2 3 127.20 91.13 7.21 o -4 2 3 5148.27 5254.49 54.31 o -2 2 3 22122.36 21970.26 113.10 o 0 2 3 3352.50 3698.39 145.27 o 2 2 3 11525.80 12216.13 85.82 o 4 2 3 4488.60 4331.50 57.22 o 6 2 3 757.32 739.23 17.24 o 8 2 3 113.26 106.20 9.75 o 10 2 3 809.83 782.61 21.26 o 12 2 3 2.65 5.34 13.13 o 14 2 3 97.95 97.98 16.99 o -15 3 3 0.08 1.83 15.21 o -13 3 3 699.96 687.74 23.22 o -11 3 3 280.56 243.84 14.03 o -9 3 3 718.75 685.62 17.76 o -7 3 3 1199.26 1114.14 22.76 o -5 3 3 6975.38 7648.40 76.32 o -3 3 3 954.28 1099.51 19.63 o -1 3 3 3366.96 3818.95 48.62 o 1 3 3 45.87 82.11 6.64 o 3 3 3 390.75 391.73 11.25 o 5 3 3 1779.72 1720.38 29.40 o 7 3 3 638.53 602.67 17.11 o 9 3 3 500.97 482.93 16.09 o 11 3 3 0.96 -12.79 12.79 o 13 3 3 200.41 228.64 18.57 o -14 4 3 86.80 74.44 16.97 o -12 4 3 10.10 7.77 12.09 o -10 4 3 159.77 166.07 12.56 o -8 4 3 186.61 179.92 11.06 o -6 4 3 4191.99 4315.84 65.22 o -4 4 3 1437.30 1297.37 25.14 o -2 4 3 3380.86 3468.38 53.45 o 0 4 3 26571.63 25800.46 1098.51 o 2 4 3 3895.84 3930.08 58.44 o 4 4 3 119.86 137.78 9.45 o 6 4 3 678.98 684.65 18.08 o 8 4 3 685.33 666.33 20.34 o 10 4 3 337.97 361.02 16.87 o 12 4 3 178.77 200.00 17.36 o -13 5 3 106.89 89.59 17.66 o -11 5 3 3.55 36.95 13.31 o -9 5 3 19.82 3.23 11.32 o -7 5 3 1903.65 1886.13 36.01 o -5 5 3 2071.35 2051.04 37.37 o -3 5 3 4563.82 4655.36 69.44 o -1 5 3 2222.95 2153.51 35.73 o 1 5 3 2958.74 3088.95 41.95 o 3 5 3 1020.86 1026.29 21.74 o 5 5 3 769.37 785.86 20.12 o 7 5 3 76.84 79.61 11.78 o 9 5 3 358.94 380.81 17.76 o 11 5 3 195.41 226.15 17.48 o -12 6 3 25.96 44.84 15.96 o -10 6 3 246.64 275.53 16.42 o -8 6 3 45.55 42.54 12.51 o -6 6 3 0.10 25.99 9.75 o -4 6 3 9.26 20.84 9.73 o -2 6 3 2173.51 2191.26 36.89 o 0 6 3 1616.24 1583.68 60.24 o 2 6 3 2.54 3.16 9.44 o 4 6 3 1.22 -6.03 10.79 o 6 6 3 80.92 94.38 12.79 o 8 6 3 1103.59 1151.37 29.89 o 10 6 3 98.59 95.72 16.61 o 12 6 3 4.79 -12.69 17.87 o -11 7 3 58.08 63.05 16.28 o -9 7 3 566.72 488.25 22.20 o -7 7 3 148.71 158.94 14.71 o -5 7 3 260.25 260.18 15.03 o -3 7 3 1793.37 1692.81 35.46 o -1 7 3 319.70 303.57 15.04 o 1 7 3 186.49 197.54 13.58 o 3 7 3 1143.78 1166.62 26.22 o 5 7 3 990.25 964.61 26.54 o 7 7 3 428.22 416.76 20.65 o 9 7 3 135.53 108.65 19.42 o -10 8 3 462.46 480.34 24.05 o -8 8 3 595.54 581.78 23.96 o -6 8 3 446.60 408.78 19.37 o -4 8 3 51.96 55.20 13.73 o -2 8 3 11.33 -12.93 12.93 o 0 8 3 178.80 159.04 10.71 o 2 8 3 25.73 58.46 12.89 o 4 8 3 530.30 549.24 22.02 o 6 8 3 1753.94 1859.30 43.88 o 8 8 3 755.89 807.01 29.93 o -7 9 3 29.14 13.23 17.16 o -5 9 3 87.92 87.89 16.42 o -3 9 3 196.95 192.72 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