#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181275 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235336.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_2235336_Fobs loop_ _publ_author_name 'Song, Ye' 'Ji, Yu-Fei' 'Kang, Min-Yan' 'Liu, Zhi-Liang' _publ_section_title ; Bis(2-amino-5-methyl-1,3,4-thiadiazole-\kN^3^)dichloridocobalt(II) ; _journal_coeditor_code ZS2204 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m772 _journal_volume 68 _journal_year 2012 _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 99.479 _cell_angle_gamma 90.000 _cell_length_a 9.1240 _cell_length_b 20.1804 _cell_length_c 7.2767 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7521 _cod_data_source_file zs2204Isup2.hkl _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 214.00 _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 1223.50 1275.46 28.15 o 2 0 0 687.00 641.00 43.40 o 3 0 0 2286.43 2054.65 77.37 o 4 0 0 1425.24 1426.52 44.43 o 5 0 0 1582.34 1549.40 51.45 o 6 0 0 1397.96 1371.87 70.36 o 8 0 0 0.21 16.96 22.20 o 9 0 0 498.27 536.61 42.52 o 10 0 0 888.40 986.32 83.73 o 11 0 0 58.50 126.25 46.47 o 1 1 0 8420.30 8456.82 113.92 o 2 1 0 2828.22 2679.62 41.85 o 3 1 0 3.21 4.76 7.28 o 4 1 0 134.85 126.31 11.59 o 5 1 0 8066.74 8176.33 122.06 o 6 1 0 18.36 10.18 12.14 o 7 1 0 0.47 46.91 31.56 o 8 1 0 10.18 138.75 30.32 o 9 1 0 63.38 66.93 18.72 o 10 1 0 0.30 -15.58 19.48 o 11 1 0 872.82 1045.07 63.85 o 0 2 0 4.79 10.39 2.87 o 1 2 0 3796.16 3654.16 57.65 o 2 2 0 10782.17 10743.12 147.35 o 3 2 0 44.33 51.74 8.22 o 4 2 0 1658.79 1727.44 35.16 o 5 2 0 97.97 101.16 12.67 o 6 2 0 2315.22 2420.99 49.90 o 7 2 0 15.83 23.60 26.52 o 8 2 0 235.62 248.03 26.99 o 9 2 0 33.44 31.24 19.48 o 10 2 0 52.06 46.52 22.56 o 11 2 0 20.08 42.76 27.58 o 1 3 0 1598.29 1781.44 33.00 o 2 3 0 4978.96 5072.35 73.56 o 3 3 0 10595.45 10527.02 147.22 o 4 3 0 740.08 790.98 23.43 o 5 3 0 69.21 82.22 11.84 o 6 3 0 50.00 42.59 12.64 o 7 3 0 2339.83 2451.49 75.08 o 8 3 0 32.38 91.81 37.45 o 9 3 0 27.58 19.96 18.62 o 10 3 0 77.26 82.92 23.55 o 11 3 0 20.87 26.35 29.59 o 0 4 0 23.99 35.83 6.79 o 1 4 0 17530.61 16743.35 234.96 o 2 4 0 30.62 40.00 8.49 o 3 4 0 2187.97 2063.55 37.17 o 4 4 0 3093.75 2941.69 51.14 o 5 4 0 0.19 -7.06 8.85 o 6 4 0 348.11 401.68 23.37 o 7 4 0 1772.94 1823.42 45.31 o 8 4 0 31.33 27.74 18.84 o 9 4 0 900.43 991.71 45.71 o 10 4 0 647.62 703.76 42.74 o 11 4 0 34.93 69.91 30.88 o 1 5 0 2092.08 1988.07 58.53 o 2 5 0 4675.04 4550.18 77.77 o 3 5 0 13.87 30.47 6.93 o 4 5 0 4888.06 5024.68 78.63 o 5 5 0 1216.77 1104.48 41.26 o 6 5 0 4861.40 4837.15 81.83 o 7 5 0 39.79 59.55 15.48 o 8 5 0 422.60 418.56 32.14 o 9 5 0 967.87 939.96 45.29 o 10 5 0 507.55 483.87 36.58 o 11 5 0 38.52 34.72 29.33 o 0 6 0 348.89 376.86 54.58 o 1 6 0 6.78 17.42 7.77 o 2 6 0 107.02 106.56 10.40 o 3 6 0 2.21 0.41 6.24 o 4 6 0 10.51 6.98 7.99 o 5 6 0 2538.36 2443.85 47.87 o 6 6 0 1108.53 1310.07 44.55 o 7 6 0 872.65 834.00 32.53 o 8 6 0 14.99 42.14 18.80 o 9 6 0 130.55 124.19 24.30 o 10 6 0 2.67 17.94 21.30 o 11 6 0 17.89 23.17 28.82 o 1 7 0 6305.71 6072.90 80.59 o 2 7 0 10421.62 10116.98 149.24 o 3 7 0 1225.22 1267.06 35.76 o 4 7 0 1075.94 1003.28 27.01 o 5 7 0 21.89 7.95 9.58 o 6 7 0 18.60 34.47 12.24 o 7 7 0 33.18 30.83 18.23 o 8 7 0 2511.98 2379.05 67.30 o 9 7 0 215.53 228.67 28.43 o 10 7 0 28.85 35.22 27.38 o 11 7 0 62.56 84.43 32.20 o 0 8 0 3197.51 3572.38 88.62 o 1 8 0 87.88 96.67 9.03 o 2 8 0 13.31 27.33 10.29 o 3 8 0 13063.98 12645.37 186.51 o 4 8 0 10410.89 10150.60 147.17 o 5 8 0 154.52 159.20 14.24 o 6 8 0 3628.98 3611.30 66.12 o 7 8 0 152.49 144.95 22.43 o 8 8 0 5.53 21.77 19.33 o 9 8 0 148.37 131.81 25.63 o 10 8 0 282.04 255.53 38.73 o 11 8 0 16.15 29.25 30.02 o 1 9 0 953.95 828.51 21.94 o 2 9 0 50.58 36.40 11.29 o 3 9 0 464.11 548.50 25.64 o 4 9 0 3294.47 3206.73 53.81 o 5 9 0 1539.52 1411.80 35.04 o 6 9 0 151.44 140.08 21.31 o 7 9 0 622.09 582.60 36.06 o 8 9 0 1713.80 1628.13 56.27 o 9 9 0 1067.28 1089.68 71.45 o 10 9 0 141.06 151.89 34.37 o 11 9 0 43.41 62.31 32.39 o 0 10 0 44.03 55.73 13.85 o 1 10 0 750.65 713.26 27.32 o 2 10 0 4015.70 3783.57 67.52 o 3 10 0 902.00 905.40 31.80 o 4 10 0 11.58 17.21 8.83 o 5 10 0 437.54 404.52 40.15 o 6 10 0 0.71 7.61 16.93 o 7 10 0 686.96 697.47 41.22 o 8 10 0 315.36 371.25 40.80 o 9 10 0 16.23 25.29 27.96 o 10 10 0 70.22 99.58 33.10 o 11 10 0 32.90 83.73 50.41 o 1 11 0 1000.76 897.65 28.48 o 2 11 0 248.44 253.30 17.21 o 3 11 0 747.83 719.29 29.69 o 4 11 0 46.00 21.92 14.88 o 5 11 0 291.89 286.08 25.52 o 6 11 0 59.67 119.60 38.21 o 7 11 0 159.66 170.38 25.66 o 8 11 0 668.61 665.40 50.98 o 9 11 0 120.64 169.48 36.82 o 10 11 0 0.11 23.00 29.40 o 0 12 0 2392.12 2575.16 79.82 o 1 12 0 18.61 16.05 10.44 o 2 12 0 1857.31 1874.82 45.68 o 3 12 0 7024.48 6691.43 111.42 o 4 12 0 186.49 201.93 20.67 o 5 12 0 41.98 61.04 18.64 o 6 12 0 892.04 925.91 43.44 o 7 12 0 1485.13 1395.42 66.57 o 8 12 0 802.61 765.98 54.25 o 9 12 0 86.65 84.11 31.37 o 10 12 0 141.89 180.68 37.45 o 1 13 0 495.06 487.68 21.56 o 2 13 0 5091.84 5057.15 89.52 o 3 13 0 41.37 36.17 15.62 o 4 13 0 2233.53 2143.30 59.52 o 5 13 0 1617.54 1602.42 53.26 o 6 13 0 33.99 41.64 28.67 o 7 13 0 192.62 227.06 37.93 o 8 13 0 864.30 847.58 57.21 o 9 13 0 128.60 180.32 36.85 o 10 13 0 147.61 190.43 38.11 o 0 14 0 383.82 425.17 37.80 o 1 14 0 769.12 646.89 25.83 o 2 14 0 188.52 183.00 19.34 o 3 14 0 3523.01 3449.06 70.15 o 4 14 0 58.39 46.79 19.60 o 5 14 0 384.85 394.78 32.21 o 6 14 0 36.29 72.99 30.38 o 7 14 0 4.51 -8.14 26.46 o 8 14 0 12.09 42.47 29.68 o 9 14 0 135.36 171.17 37.47 o 10 14 0 4.31 29.91 31.12 o 1 15 0 215.73 209.32 17.54 o 2 15 0 1.89 -8.77 16.90 o 3 15 0 145.89 128.24 22.12 o 4 15 0 2068.15 2030.76 60.24 o 5 15 0 2587.99 2455.06 68.88 o 6 15 0 58.08 5.14 27.54 o 7 15 0 130.83 126.15 32.84 o 8 15 0 304.17 345.45 44.03 o 9 15 0 5.78 -5.52 28.34 o 0 16 0 2967.54 3094.27 81.61 o 1 16 0 1625.49 1803.11 59.54 o 2 16 0 3324.16 3294.84 70.98 o 3 16 0 245.01 286.76 27.70 o 4 16 0 241.32 218.83 29.47 o 5 16 0 694.97 641.14 51.24 o 6 16 0 662.96 643.19 52.29 o 7 16 0 1720.09 1576.18 73.49 o 8 16 0 27.34 40.47 29.90 o 9 16 0 17.40 52.63 31.01 o 1 17 0 2698.03 2642.44 63.68 o 2 17 0 154.12 195.90 38.32 o 3 17 0 69.74 11.28 21.70 o 4 17 0 32.20 42.93 23.25 o 5 17 0 1628.08 1593.28 71.40 o 6 17 0 1480.97 1423.00 69.89 o 7 17 0 80.18 95.00 33.19 o 8 17 0 24.08 46.76 31.68 o 9 17 0 167.40 213.89 57.86 o 0 18 0 97.75 85.50 25.95 o 1 18 0 1643.90 1766.94 53.49 o 2 18 0 245.39 261.08 26.76 o 3 18 0 199.72 192.48 27.03 o 4 18 0 2336.24 2298.89 83.81 o 5 18 0 187.95 257.22 44.71 o 6 18 0 86.93 164.10 36.61 o 7 18 0 26.73 75.65 33.32 o 8 18 0 164.58 213.68 60.49 o 1 19 0 66.03 77.94 26.32 o 2 19 0 14.07 -13.54 22.32 o 3 19 0 1.49 -10.69 23.24 o 4 19 0 62.84 120.10 34.89 o 5 19 0 854.24 937.89 59.36 o 6 19 0 29.29 79.20 32.50 o 7 19 0 52.41 60.23 32.67 o 8 19 0 211.62 219.31 41.63 o 0 20 0 740.88 879.72 76.75 o 1 20 0 81.10 108.02 24.92 o 2 20 0 417.46 406.86 34.70 o 3 20 0 734.34 779.23 76.49 o 4 20 0 293.25 359.19 44.22 o 5 20 0 46.15 45.08 31.23 o 6 20 0 840.38 814.70 59.72 o 7 20 0 118.62 151.58 38.38 o 1 21 0 630.33 647.10 39.21 o 2 21 0 1094.79 1131.21 60.55 o 3 21 0 39.63 51.58 32.64 o 4 21 0 22.96 5.92 30.54 o 5 21 0 581.82 650.82 58.96 o 6 21 0 55.80 75.71 34.51 o 7 21 0 54.82 71.88 35.95 o 0 22 0 1577.29 1771.98 72.30 o 1 22 0 683.03 727.60 44.47 o 2 22 0 431.68 474.02 47.69 o 3 22 0 173.42 178.22 38.97 o 4 22 0 1.95 36.10 33.89 o 5 22 0 9.37 51.57 33.16 o 6 22 0 91.58 123.68 39.23 o 1 23 0 452.33 478.61 97.73 o 2 23 0 0.13 7.73 31.49 o 3 23 0 15.22 35.35 34.65 o 4 23 0 4.93 41.61 35.18 o 5 23 0 294.33 275.97 45.92 o 6 23 0 24.61 48.58 36.48 o 1 24 0 463.39 562.89 52.56 o 2 24 0 146.30 205.52 50.19 o 3 24 0 536.18 572.36 55.51 o 4 24 0 660.81 802.44 64.58 o 5 24 0 2.83 14.98 34.39 o 1 25 0 176.23 201.79 66.19 o 2 25 0 632.66 786.31 114.19 o 3 25 0 421.38 542.80 56.67 o 4 25 0 145.88 222.27 45.11 o 2 26 0 535.51 678.65 80.44 o -11 1 1 55.31 70.15 30.06 o -10 1 1 8.99 24.62 24.32 o -9 1 1 234.91 224.67 25.97 o -8 1 1 627.06 805.09 56.88 o -7 1 1 1888.97 2108.96 138.88 o -6 1 1 221.85 244.50 17.24 o -5 1 1 1811.81 1614.74 39.68 o -4 1 1 1.96 3.49 7.21 o -3 1 1 2133.29 2140.69 39.82 o -2 1 1 867.20 724.91 20.50 o -1 1 1 1581.54 1470.49 26.42 o 0 1 1 6170.08 6073.44 85.24 o 1 1 1 1150.58 1184.40 21.14 o 2 1 1 44596.23 43442.89 577.98 o 3 1 1 1712.29 1557.28 31.75 o 4 1 1 5804.75 5901.00 90.89 o 5 1 1 3411.72 3310.49 59.88 o 6 1 1 1451.76 1433.18 38.36 o 7 1 1 19.39 14.94 14.34 o 8 1 1 86.56 69.92 17.77 o 9 1 1 120.56 118.35 27.02 o 10 1 1 39.31 41.75 22.21 o 11 1 1 19.37 -5.70 34.19 o -11 2 1 2.81 44.42 28.13 o -10 2 1 1437.58 1533.33 71.44 o -9 2 1 177.48 197.76 25.54 o -8 2 1 16.76 34.75 19.05 o -7 2 1 2580.45 2598.20 53.79 o -6 2 1 3756.20 3519.17 62.92 o -5 2 1 4430.48 4159.38 87.38 o -4 2 1 93.72 108.53 10.57 o -3 2 1 54.93 72.70 9.79 o -2 2 1 159.69 194.18 12.50 o -1 2 1 2354.75 2288.48 39.10 o 0 2 1 15212.58 14994.86 206.70 o 1 2 1 2263.04 2254.66 52.05 o 2 2 1 3155.86 3078.07 48.66 o 3 2 1 12839.78 13023.55 181.46 o 4 2 1 8155.31 7781.16 115.38 o 5 2 1 2810.05 2728.21 52.24 o 6 2 1 312.52 319.37 24.10 o 7 2 1 578.10 602.12 32.02 o 8 2 1 9.83 5.50 15.78 o 9 2 1 737.53 732.72 36.54 o 10 2 1 295.66 308.58 31.52 o 11 2 1 56.81 128.00 46.47 o -11 3 1 542.24 565.26 67.29 o -10 3 1 118.09 127.23 25.95 o -9 3 1 215.93 254.48 27.52 o -8 3 1 850.22 1124.34 97.55 o -7 3 1 1215.03 1222.13 50.13 o -6 3 1 41.58 42.57 12.28 o -5 3 1 870.18 811.03 21.78 o -4 3 1 490.27 434.90 21.55 o -3 3 1 1656.24 1656.76 37.13 o -2 3 1 9338.64 8876.13 136.77 o -1 3 1 15121.31 14504.25 302.44 o 0 3 1 1198.47 1174.45 28.30 o 1 3 1 82.89 102.20 13.27 o 2 3 1 14490.90 14503.16 198.28 o 3 3 1 389.25 421.98 17.51 o 4 3 1 453.21 402.46 39.10 o 5 3 1 4017.35 4102.59 70.24 o 6 3 1 4641.35 4470.20 77.67 o 7 3 1 547.27 523.44 27.58 o 8 3 1 35.08 34.82 16.20 o 9 3 1 451.02 457.53 30.14 o 10 3 1 29.11 100.33 32.08 o 11 3 1 35.67 76.57 34.19 o -11 4 1 309.75 302.60 40.90 o -10 4 1 396.57 453.65 36.19 o -9 4 1 999.26 1009.38 45.24 o -8 4 1 450.79 462.56 32.74 o -7 4 1 3621.66 3546.23 66.20 o -6 4 1 1967.88 2005.22 43.12 o -5 4 1 155.50 140.22 12.95 o -4 4 1 5096.81 5131.40 90.29 o -3 4 1 623.70 567.79 31.70 o -2 4 1 173.33 185.75 12.17 o -1 4 1 2084.41 1927.07 43.43 o 0 4 1 539.80 641.45 45.43 o 1 4 1 1108.11 1015.16 34.95 o 2 4 1 2291.30 2264.45 45.88 o 3 4 1 104.56 161.53 10.80 o 4 4 1 1756.92 1784.08 37.50 o 5 4 1 132.56 144.60 13.72 o 6 4 1 21.93 37.65 12.70 o 7 4 1 706.87 814.77 33.02 o 8 4 1 31.53 35.03 16.24 o 9 4 1 84.14 114.84 23.72 o 10 4 1 461.79 495.29 56.77 o 11 4 1 484.85 555.01 51.84 o -11 5 1 278.71 248.94 39.67 o -10 5 1 9.07 34.34 21.38 o -9 5 1 164.33 198.74 26.49 o -8 5 1 1246.80 1603.34 159.89 o -7 5 1 1192.56 1232.00 45.10 o -6 5 1 49.67 39.69 12.50 o -5 5 1 238.01 217.01 20.04 o -4 5 1 3589.50 3531.92 68.56 o -3 5 1 13.88 30.21 9.60 o -2 5 1 2482.46 2425.32 47.06 o -1 5 1 576.47 593.04 26.79 o 0 5 1 5108.87 4980.76 111.75 o 1 5 1 16478.44 17359.62 634.10 o 2 5 1 21059.83 19795.55 317.80 o 3 5 1 943.70 883.60 23.28 o 4 5 1 20.67 11.02 8.61 o 5 5 1 424.58 390.12 20.75 o 6 5 1 181.97 176.76 18.92 o 7 5 1 1177.57 1114.94 37.17 o 8 5 1 430.25 452.47 40.17 o 9 5 1 4.22 25.80 26.94 o 10 5 1 54.38 63.25 38.58 o 11 5 1 227.40 256.90 41.36 o -11 6 1 249.82 297.13 38.46 o -10 6 1 91.94 95.41 24.66 o -9 6 1 1493.47 1549.07 55.24 o -8 6 1 69.41 79.10 25.88 o -7 6 1 224.87 308.61 49.54 o -6 6 1 4096.46 3888.09 84.88 o -5 6 1 323.51 299.55 22.80 o -4 6 1 2680.04 2792.58 62.64 o -3 6 1 13067.73 12813.80 199.45 o -2 6 1 250.42 258.30 15.74 o -1 6 1 1.40 -5.53 6.82 o 0 6 1 16916.70 16275.49 457.73 o 1 6 1 3691.04 3466.29 81.04 o 2 6 1 583.64 587.00 40.29 o 3 6 1 10504.44 10567.52 150.32 o 4 6 1 2109.40 1973.79 40.25 o 5 6 1 15.31 9.38 9.85 o 6 6 1 922.00 944.71 32.07 o 7 6 1 1109.67 1191.41 37.91 o 8 6 1 629.28 654.20 38.75 o 9 6 1 54.45 53.98 51.51 o 10 6 1 550.62 515.43 54.36 o 11 6 1 12.45 39.19 31.70 o -11 7 1 188.62 246.70 38.34 o -10 7 1 81.66 94.85 25.05 o -9 7 1 214.64 217.85 27.50 o -8 7 1 162.73 207.16 25.89 o -7 7 1 76.06 58.26 19.57 o -6 7 1 876.88 830.98 37.40 o -5 7 1 115.33 80.38 15.76 o -4 7 1 11427.08 11445.82 184.44 o -3 7 1 552.30 565.48 34.74 o -2 7 1 5472.75 5246.59 89.21 o -1 7 1 20783.37 19739.09 253.64 o 0 7 1 1904.29 1803.05 57.96 o 1 7 1 15.70 25.56 11.64 o 2 7 1 2750.45 2644.88 54.57 o 3 7 1 171.38 210.56 17.94 o 4 7 1 869.49 876.90 26.42 o 5 7 1 2348.66 2212.40 46.19 o 6 7 1 104.26 127.77 16.16 o 7 7 1 222.11 209.29 20.20 o 8 7 1 2939.37 3135.26 100.33 o 9 7 1 179.43 200.89 37.03 o 10 7 1 10.53 39.27 30.02 o 11 7 1 96.92 79.31 32.19 o -11 8 1 14.59 28.81 28.19 o -10 8 1 52.14 75.31 24.01 o -9 8 1 58.20 95.86 24.45 o -8 8 1 843.87 810.93 41.41 o -7 8 1 39.12 49.88 18.49 o -6 8 1 189.32 197.36 22.37 o -5 8 1 687.46 644.03 32.27 o -4 8 1 400.37 439.63 25.24 o -3 8 1 4607.57 4267.38 79.39 o -2 8 1 619.31 616.77 25.12 o -1 8 1 1678.10 1572.69 29.13 o 0 8 1 1367.95 1318.95 27.28 o 1 8 1 352.53 377.66 20.01 o 2 8 1 511.08 470.83 21.54 o 3 8 1 120.78 172.53 25.59 o 4 8 1 2459.63 2647.83 50.21 o 5 8 1 29.58 46.11 11.50 o 6 8 1 324.68 319.13 20.61 o 7 8 1 52.50 56.98 15.92 o 8 8 1 22.57 79.46 30.02 o 9 8 1 27.61 38.29 29.28 o 10 8 1 249.56 291.52 49.10 o 11 8 1 20.69 -1.17 28.95 o -11 9 1 0.91 6.67 28.44 o -10 9 1 129.67 103.97 25.06 o -9 9 1 226.84 225.84 28.65 o -8 9 1 527.51 491.08 35.50 o -7 9 1 3.77 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