#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180993 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207363.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_2207363_Fobs loop_ _publ_author_name 'Wang, Yan-Ling' 'Yu, Wen-Tao' 'Xu, Dong' 'Wang, Xin-Qiang' 'Guo, Wen-Feng' 'Zhang, Guang-Hui' _publ_section_title ; Bis(N-methylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate(II) ; _journal_coeditor_code TK6274 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2408 _journal_page_last m2410 _journal_volume 61 _journal_year 2005 _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 106.865 _cell_angle_gamma 90.000 _cell_length_a 14.1687 _cell_length_b 13.6246 _cell_length_c 14.0241 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file tk6274Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0547a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 473.75 _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 2 0 0 73.50 111.80 7.19 o 3 0 0 648.40 670.68 13.84 o 4 0 0 2395.37 1902.53 24.77 o 5 0 0 1697.79 1946.91 28.11 o 6 0 0 15137.68 14951.56 178.65 o 7 0 0 2294.32 2178.38 48.70 o 8 0 0 9083.09 9303.40 77.48 o 9 0 0 491.55 545.64 26.10 o 10 0 0 1954.27 2104.38 61.73 o 11 0 0 576.44 673.98 52.48 o 12 0 0 578.48 617.53 33.53 o 13 0 0 392.92 424.25 35.23 o 14 0 0 622.68 433.56 36.30 o 15 0 0 3628.33 3492.55 84.92 o 16 0 0 26.43 0.93 24.26 o 17 0 0 97.40 191.22 60.39 o 1 1 0 8937.82 6499.09 1410.32 o 2 1 0 8160.86 7382.06 131.81 o 3 1 0 1152.77 1163.50 37.49 o 4 1 0 1782.53 1661.62 39.47 o 5 1 0 5147.02 5683.48 69.11 o 6 1 0 4084.03 3933.18 54.68 o 7 1 0 2315.97 2197.24 31.38 o 8 1 0 1035.34 968.25 22.12 o 9 1 0 1014.57 928.32 22.54 o 10 1 0 10086.66 9159.75 127.50 o 11 1 0 3.26 10.64 13.77 o 12 1 0 957.46 1076.50 29.31 o 13 1 0 221.05 176.90 19.42 o 14 1 0 319.46 293.25 23.30 o 15 1 0 69.77 119.29 21.59 o 16 1 0 12.39 47.38 19.92 o 0 2 0 9895.00 10285.21 54.61 o 1 2 0 17449.73 17934.86 239.83 o 2 2 0 128.70 136.74 9.34 o 3 2 0 970.72 863.23 21.31 o 4 2 0 18173.42 16926.44 503.23 o 5 2 0 284.00 355.57 16.00 o 6 2 0 3393.73 3606.20 42.86 o 7 2 0 594.91 504.30 20.88 o 8 2 0 52.76 48.75 18.88 o 9 2 0 699.36 539.05 27.54 o 10 2 0 252.37 234.19 24.53 o 11 2 0 994.23 904.81 36.45 o 12 2 0 133.32 158.25 50.09 o 13 2 0 62.84 69.65 24.11 o 14 2 0 956.44 961.50 82.56 o 15 2 0 101.19 92.26 47.62 o 16 2 0 258.86 328.74 45.70 o 1 3 0 858.00 844.53 30.36 o 2 3 0 785.72 808.60 47.98 o 3 3 0 2417.14 2478.85 54.15 o 4 3 0 1830.73 1751.75 60.90 o 5 3 0 769.59 1076.34 72.20 o 6 3 0 6950.25 5442.05 168.92 o 7 3 0 777.57 879.77 25.94 o 8 3 0 4985.15 4902.92 59.77 o 9 3 0 18763.22 17903.48 414.03 o 10 3 0 3011.27 2928.82 126.10 o 11 3 0 191.53 79.67 21.82 o 12 3 0 527.86 497.88 33.83 o 13 3 0 88.15 68.20 29.33 o 14 3 0 0.94 11.21 41.51 o 15 3 0 21.66 9.66 28.21 o 16 3 0 71.84 92.12 28.15 o 0 4 0 106395.20 108630.00 281.30 o 1 4 0 23107.62 23419.95 420.26 o 2 4 0 10111.47 11244.10 61.02 o 3 4 0 17057.89 17210.64 205.79 o 4 4 0 12.59 16.42 17.48 o 5 4 0 1638.05 1549.36 32.18 o 6 4 0 1995.55 1810.70 34.33 o 7 4 0 2614.42 2714.31 60.33 o 8 4 0 6845.71 6868.26 72.56 o 9 4 0 673.80 635.51 35.43 o 10 4 0 395.33 352.79 27.01 o 11 4 0 1740.95 1807.12 48.64 o 12 4 0 98.70 86.23 27.23 o 13 4 0 218.35 224.09 30.36 o 14 4 0 32.13 25.62 46.23 o 15 4 0 699.92 678.71 71.05 o 16 4 0 17.35 40.06 26.73 o 1 5 0 3221.62 3268.25 35.95 o 2 5 0 4943.07 4289.16 85.14 o 3 5 0 34.66 -3.86 12.98 o 4 5 0 10972.54 12391.48 371.06 o 5 5 0 2201.47 2010.67 104.26 o 6 5 0 4.49 2.34 12.34 o 7 5 0 1240.33 1492.50 35.60 o 8 5 0 478.05 411.58 25.93 o 9 5 0 571.71 421.56 26.26 o 10 5 0 27.83 32.70 24.24 o 11 5 0 151.33 148.40 34.76 o 12 5 0 4.34 27.96 21.08 o 13 5 0 13.17 37.01 36.68 o 14 5 0 399.50 429.21 43.00 o 15 5 0 2.17 -29.20 29.20 o 16 5 0 30.71 31.17 27.45 o 0 6 0 328.84 470.97 25.54 o 1 6 0 7403.49 6894.48 66.51 o 2 6 0 956.77 1145.88 43.53 o 3 6 0 2088.79 2104.38 35.93 o 4 6 0 8919.68 7645.69 168.95 o 5 6 0 862.07 981.24 27.85 o 6 6 0 378.64 313.55 20.71 o 7 6 0 1.13 30.60 16.59 o 8 6 0 1047.63 1098.57 39.53 o 9 6 0 0.99 34.01 28.21 o 10 6 0 567.18 449.20 30.79 o 11 6 0 866.79 957.68 58.08 o 12 6 0 287.05 311.11 32.10 o 13 6 0 1.91 13.07 23.70 o 14 6 0 1450.88 1491.01 58.38 o 15 6 0 2.75 -16.66 30.54 o 1 7 0 3902.14 4096.75 49.49 o 2 7 0 4837.62 5449.90 114.08 o 3 7 0 438.48 398.19 20.17 o 4 7 0 1346.97 1357.06 33.13 o 5 7 0 0.15 19.64 15.02 o 6 7 0 1142.95 1036.18 53.83 o 7 7 0 120.61 106.46 19.10 o 8 7 0 438.38 435.66 28.13 o 9 7 0 4172.12 4097.13 70.20 o 10 7 0 558.39 653.41 57.42 o 11 7 0 60.28 55.98 21.31 o 12 7 0 26.62 91.70 26.38 o 13 7 0 19.86 14.52 29.42 o 14 7 0 25.65 47.06 38.36 o 15 7 0 92.19 115.51 34.41 o 0 8 0 1334.66 1245.91 44.50 o 1 8 0 610.39 594.65 46.60 o 2 8 0 1659.41 1814.22 38.08 o 3 8 0 4140.04 4373.26 60.36 o 4 8 0 1870.93 2114.90 42.36 o 5 8 0 3739.53 3334.02 54.82 o 6 8 0 1099.05 1063.68 79.49 o 7 8 0 1053.24 1088.22 51.23 o 8 8 0 1955.53 1851.08 48.70 o 9 8 0 1769.76 1764.79 50.11 o 10 8 0 1581.71 1552.29 49.28 o 11 8 0 2243.72 2339.51 121.48 o 12 8 0 273.28 311.52 38.84 o 13 8 0 6.41 23.47 29.91 o 14 8 0 25.19 19.84 34.28 o 15 8 0 41.13 66.78 33.95 o 1 9 0 3989.69 3961.41 74.13 o 2 9 0 1016.17 990.79 31.74 o 3 9 0 349.05 399.28 26.12 o 4 9 0 2340.82 2506.17 53.16 o 5 9 0 5604.07 5409.65 236.57 o 6 9 0 166.68 126.79 23.81 o 7 9 0 2589.28 2923.22 59.10 o 8 9 0 567.29 440.80 60.42 o 9 9 0 74.01 77.71 21.98 o 10 9 0 380.64 410.57 34.02 o 11 9 0 319.63 291.88 35.88 o 12 9 0 1.62 -17.81 43.65 o 13 9 0 10.23 -4.54 43.12 o 14 9 0 55.08 115.34 33.14 o 0 10 0 2989.43 3255.80 80.13 o 1 10 0 2597.11 2545.61 49.93 o 2 10 0 81.39 76.13 20.09 o 3 10 0 640.61 691.37 33.01 o 4 10 0 66.60 75.09 20.60 o 5 10 0 399.98 280.64 26.78 o 6 10 0 3862.32 3833.93 68.28 o 7 10 0 0.63 13.18 21.55 o 8 10 0 181.51 227.91 31.43 o 9 10 0 525.80 616.72 37.12 o 10 10 0 6.91 37.33 29.76 o 11 10 0 73.64 52.66 27.24 o 12 10 0 270.99 306.23 55.57 o 13 10 0 41.37 68.44 31.74 o 1 11 0 2786.71 2627.10 55.47 o 2 11 0 4153.23 4227.40 116.98 o 3 11 0 30.19 90.14 40.22 o 4 11 0 0.47 2.12 18.41 o 5 11 0 45.73 30.37 22.06 o 6 11 0 14.01 75.99 26.06 o 7 11 0 60.71 29.30 34.43 o 8 11 0 91.49 113.54 27.78 o 9 11 0 33.24 -29.38 37.32 o 10 11 0 4.89 -3.91 26.01 o 11 11 0 329.25 292.62 35.43 o 12 11 0 0.09 -26.81 34.75 o 13 11 0 48.49 57.02 45.15 o 0 12 0 56.51 62.64 31.96 o 1 12 0 166.87 141.13 50.42 o 2 12 0 2205.54 2220.84 55.63 o 3 12 0 88.51 111.66 25.36 o 4 12 0 286.23 287.05 29.90 o 5 12 0 120.57 159.19 30.11 o 6 12 0 2.15 29.78 24.44 o 7 12 0 386.89 440.94 53.33 o 8 12 0 213.61 169.74 40.33 o 9 12 0 0.14 65.18 37.11 o 10 12 0 22.92 61.80 31.10 o 11 12 0 74.59 95.04 33.17 o 12 12 0 136.63 168.18 36.32 o 1 13 0 559.84 564.90 36.40 o 2 13 0 39.39 6.34 21.01 o 3 13 0 1197.79 1113.64 46.53 o 4 13 0 378.58 378.90 38.20 o 5 13 0 61.46 88.67 29.20 o 6 13 0 362.84 349.71 36.28 o 7 13 0 129.93 170.25 55.99 o 8 13 0 143.28 114.84 32.19 o 9 13 0 1.42 26.76 57.06 o 10 13 0 6.27 4.00 34.11 o 11 13 0 12.73 -17.80 62.53 o 0 14 0 1217.64 1224.42 69.16 o 1 14 0 5.64 30.36 28.22 o 2 14 0 185.34 204.54 39.48 o 3 14 0 813.36 786.53 43.34 o 4 14 0 88.65 126.39 28.80 o 5 14 0 80.43 80.56 39.69 o 6 14 0 196.45 167.97 31.64 o 7 14 0 225.75 255.02 35.20 o 8 14 0 69.44 14.72 60.92 o 9 14 0 10.56 52.27 35.82 o 1 15 0 85.02 75.66 27.76 o 2 15 0 45.08 76.91 29.05 o 3 15 0 208.79 193.43 60.18 o 4 15 0 9.82 1.66 27.24 o 5 15 0 106.21 119.20 35.59 o 6 15 0 53.51 96.51 35.32 o 7 15 0 96.30 86.70 34.08 o 8 15 0 5.10 36.17 31.12 o 0 16 0 17.52 -15.66 41.18 o 1 16 0 11.62 21.31 67.25 o 2 16 0 419.27 415.32 94.85 o 3 16 0 2.60 29.04 30.34 o 4 16 0 188.55 145.11 37.77 o 5 16 0 53.41 32.27 43.08 o 6 16 0 175.17 171.04 39.69 o 1 17 0 14.60 22.69 32.35 o -17 1 1 8.56 5.53 25.16 o -16 1 1 72.71 39.37 23.21 o -15 1 1 108.15 121.16 24.32 o -14 1 1 5.86 -11.01 17.07 o -13 1 1 348.53 383.81 25.27 o -12 1 1 1195.32 1026.93 31.41 o -11 1 1 1263.87 1179.51 31.82 o -10 1 1 4348.95 3995.19 82.49 o -9 1 1 10037.17 9910.10 174.84 o -8 1 1 23.07 11.04 8.80 o -7 1 1 660.53 652.44 24.09 o -6 1 1 10517.36 9331.94 205.70 o -5 1 1 601.41 505.25 11.88 o -4 1 1 1990.85 2278.37 68.83 o -3 1 1 3797.81 3426.96 35.38 o -2 1 1 1269.14 1133.66 18.03 o -1 1 1 32.92 53.74 3.22 o 0 1 1 2293.76 2112.67 55.16 o 1 1 1 2180.77 2166.01 12.49 o 2 1 1 2100.07 2179.73 24.06 o 3 1 1 1094.34 887.43 13.62 o 4 1 1 741.52 625.02 11.90 o 5 1 1 2251.48 2170.92 22.24 o 6 1 1 10889.21 10283.38 64.16 o 7 1 1 85.12 226.17 13.47 o 8 1 1 2541.73 2535.56 60.87 o 9 1 1 11620.00 11325.62 113.72 o 10 1 1 1417.31 1423.93 28.93 o 11 1 1 88.09 120.46 17.87 o 12 1 1 776.64 724.17 25.57 o 13 1 1 8.70 30.70 15.61 o 14 1 1 7.78 25.78 22.45 o 15 1 1 41.37 66.90 21.72 o 16 1 1 63.57 60.70 21.46 o -17 2 1 3.26 11.89 38.12 o -16 2 1 14.04 -14.16 29.79 o -15 2 1 322.62 325.17 33.70 o -14 2 1 7.18 35.54 52.34 o -13 2 1 58.54 106.49 43.55 o -12 2 1 295.04 336.02 27.91 o -11 2 1 154.23 211.59 25.21 o -10 2 1 990.94 1027.28 35.54 o -9 2 1 7180.12 6956.03 107.57 o -8 2 1 2110.94 2394.50 41.71 o -7 2 1 601.52 531.49 21.10 o -6 2 1 16155.65 15765.21 262.10 o -5 2 1 2519.27 3243.94 136.13 o -4 2 1 2259.62 2186.70 54.22 o -3 2 1 7398.48 7375.93 140.29 o -2 2 1 1067.29 1143.93 27.06 o -1 2 1 24564.62 23968.60 255.10 o 0 2 1 36261.69 37803.67 849.32 o 1 2 1 163.64 170.42 7.89 o 2 2 1 4647.84 4703.37 84.75 o 3 2 1 2414.90 2661.70 113.54 o 4 2 1 28518.48 26966.78 134.05 o 5 2 1 12381.05 13927.98 94.92 o 6 2 1 46.37 82.45 18.45 o 7 2 1 3623.73 3351.26 47.10 o 8 2 1 5208.17 4720.62 59.65 o 9 2 1 5493.14 4711.03 108.87 o 10 2 1 628.04 592.75 36.82 o 11 2 1 915.72 937.86 37.35 o 12 2 1 14.45 50.59 20.59 o 13 2 1 187.46 197.63 30.79 o 14 2 1 388.95 378.58 37.77 o 15 2 1 521.21 515.93 59.88 o 16 2 1 11.56 35.26 32.86 o -17 3 1 29.39 -33.65 33.65 o -16 3 1 20.63 24.02 27.59 o -15 3 1 49.15 68.69 29.81 o -14 3 1 143.12 137.41 32.11 o -13 3 1 46.89 53.04 23.27 o -12 3 1 716.19 659.74 35.12 o -11 3 1 449.90 466.85 28.30 o -10 3 1 185.55 269.90 31.33 o -9 3 1 4723.84 4514.09 170.23 o -8 3 1 2292.14 2399.73 188.40 o -7 3 1 1461.72 1327.26 33.18 o -6 3 1 7729.93 7639.94 317.47 o -5 3 1 18769.31 18395.85 600.71 o -4 3 1 15.44 10.74 8.67 o -3 3 1 13930.32 13638.67 908.25 o -2 3 1 18305.09 18333.40 781.15 o -1 3 1 7502.11 7150.62 76.97 o 0 3 1 147.53 115.33 10.20 o 1 3 1 25877.79 25048.22 345.71 o 2 3 1 18369.79 18980.68 589.83 o 3 3 1 4882.59 4570.96 229.80 o 4 3 1 498.68 585.28 17.84 o 5 3 1 234.20 263.13 15.93 o 6 3 1 7752.74 7440.39 174.84 o 7 3 1 1564.43 1363.26 32.62 o 8 3 1 20.57 -9.71 24.67 o 9 3 1 9014.29 8915.73 316.85 o 10 3 1 576.83 455.38 27.69 o 11 3 1 188.43 184.83 24.19 o 12 3 1 1.81 27.42 21.55 o 13 3 1 115.35 126.06 30.36 o 14 3 1 1.59 -28.96 33.20 o 15 3 1 14.63 40.10 34.64 o 16 3 1 2.89 29.94 28.52 o -16 4 1 14.84 -11.44 35.61 o -15 4 1 822.60 892.41 47.41 o -14 4 1 47.38 39.26 27.89 o -13 4 1 124.10 124.39 24.57 o -12 4 1 1051.13 1124.36 43.64 o -11 4 1 1700.73 1771.57 49.17 o -10 4 1 3876.52 3590.85 107.05 o -9 4 1 7462.07 7198.21 83.47 o -8 4 1 958.40 1031.48 32.51 o -7 4 1 2.71 52.98 15.04 o -6 4 1 1680.58 1625.85 79.52 o -5 4 1 2733.74 2706.97 75.52 o -4 4 1 2074.62 1897.60 66.30 o -3 4 1 3292.23 3346.49 48.70 o -2 4 1 1679.97 1622.98 25.08 o -1 4 1 19876.10 20416.20 356.75 o 0 4 1 103904.55 110490.59 483.55 o 1 4 1 1590.03 1890.36 26.14 o 2 4 1 664.99 703.52 18.16 o 3 4 1 673.57 788.22 20.27 o 4 4 1 28.21 70.12 17.16 o 5 4 1 6354.55 5821.89 139.71 o 6 4 1 4122.67 3884.76 178.30 o 7 4 1 2.31 10.95 14.94 o 8 4 1 2027.56 2018.63 66.48 o 9 4 1 479.84 583.01 30.43 o 10 4 1 602.58 630.11 42.07 o 11 4 1 217.91 147.15 23.46 o 12 4 1 462.95 445.55 57.84 o 13 4 1 32.06 48.86 23.87 o 14 4 1 182.08 227.99 32.99 o 15 4 1 242.51 248.97 37.66 o 16 4 1 109.37 128.19 35.56 o -16 5 1 78.06 122.47 31.10 o -15 5 1 247.62 212.97 34.33 o -14 5 1 49.10 -12.87 28.09 o -13 5 1 80.22 125.13 28.14 o -12 5 1 83.89 65.39 29.06 o -11 5 1 563.30 535.47 86.72 o -10 5 1 3848.87 3583.26 180.64 o -9 5 1 1630.97 1759.23 155.11 o -8 5 1 292.24 264.91 22.28 o -7 5 1 136.36 112.29 16.50 o -6 5 1 1077.78 835.30 55.34 o -5 5 1 6162.46 6539.82 81.74 o -4 5 1 61.43 49.27 12.23 o -3 5 1 1373.43 1505.08 29.16 o -2 5 1 3174.16 2711.94 103.14 o -1 5 1 248.75 274.92 13.72 o 0 5 1 11203.09 10733.78 64.34 o 1 5 1 79.79 50.64 21.13 o 2 5 1 65.37 117.36 33.90 o 3 5 1 192.27 236.66 17.60 o 4 5 1 750.23 693.09 22.02 o 5 5 1 3301.72 3381.08 100.25 o 6 5 1 827.42 863.28 47.69 o 7 5 1 1101.72 1456.63 38.76 o 8 5 1 2728.24 2432.81 48.34 o 9 5 1 1528.35 1632.13 43.88 o 10 5 1 2991.80 3021.25 137.25 o 11 5 1 64.69 57.03 21.29 o 12 5 1 671.13 656.23 42.39 o 13 5 1 98.63 100.10 27.58 o 14 5 1 422.96 360.13 38.80 o 15 5 1 20.32 24.70 27.80 o -16 6 1 233.67 216.10 38.03 o -15 6 1 36.41 54.84 34.96 o -14 6 1 289.90 312.20 38.21 o -13 6 1 85.28 80.29 28.34 o -12 6 1 717.00 761.61 58.50 o -11 6 1 1285.19 1105.69 85.39 o -10 6 1 23.81 23.21 23.09 o -9 6 1 3627.97 3583.05 60.89 o -8 6 1 25.83 58.25 29.07 o -7 6 1 3880.76 3663.78 54.57 o -6 6 1 136.69 124.22 16.53 o -5 6 1 3367.03 3140.97 45.62 o -4 6 1 290.52 305.51 21.12 o -3 6 1 12546.56 11995.82 176.22 o -2 6 1 703.49 615.76 21.46 o -1 6 1 2900.80 2633.23 47.28 o 0 6 1 1299.99 1429.38 43.78 o 1 6 1 629.18 660.73 21.26 o 2 6 1 9296.41 9129.31 88.46 o 3 6 1 1870.78 2115.85 36.61 o 4 6 1 7312.79 7442.29 336.20 o 5 6 1 170.89 193.91 27.36 o 6 6 1 6598.86 6747.92 72.54 o 7 6 1 418.64 446.34 27.80 o 8 6 1 4482.40 4059.37 63.45 o 9 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