#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202936.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_2202936_Fobs loop_ _publ_author_name 'Zhang, Xian-Ming' 'Fang, Rui-Qin' 'Wu, Hai-Shun' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[bis(4-pyridylthioacetato)zinc(II)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1194 _journal_page_last m1195 _journal_volume 59 _journal_year 2003 _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 115.190 _cell_angle_gamma 90.000 _cell_length_a 14.9677 _cell_length_b 8.4504 _cell_length_c 14.0839 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7827 _[local]_cod_data_source_file tk6144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.04 _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 2 0 0 14583.38 16711.02 380.56 o 4 0 0 5947.44 7383.97 173.50 o 6 0 0 26502.29 28429.82 511.32 o 8 0 0 18212.11 19353.34 404.80 o 10 0 0 246.33 243.55 52.90 o 12 0 0 700.67 742.02 137.37 o 14 0 0 710.36 720.27 147.03 o 16 0 0 181.71 171.66 103.91 o 1 1 0 6128.24 6257.44 110.81 o 3 1 0 41153.41 50587.75 4149.56 o 5 1 0 3844.41 4601.74 171.68 o 7 1 0 1917.93 2072.33 120.48 o 9 1 0 8405.38 8989.83 253.98 o 11 1 0 2487.58 2624.16 119.84 o 13 1 0 6.71 -1.19 32.71 o 15 1 0 1168.57 1207.56 141.07 o 17 1 0 580.97 542.70 155.92 o 0 2 0 8169.55 8592.88 260.88 o 2 2 0 798.02 838.86 40.95 o 4 2 0 5550.68 6417.16 121.51 o 6 2 0 16799.89 18814.24 441.33 o 8 2 0 4828.45 4964.56 127.07 o 10 2 0 269.22 202.98 35.22 o 12 2 0 2559.61 2576.33 129.05 o 14 2 0 1162.41 1088.66 130.57 o 16 2 0 6.75 -5.84 58.42 o 1 3 0 361.00 375.42 33.04 o 3 3 0 4710.89 4704.07 124.74 o 5 3 0 119.92 108.30 23.68 o 7 3 0 1060.14 1023.95 86.51 o 9 3 0 5829.56 5885.78 154.37 o 11 3 0 317.69 287.22 44.66 o 13 3 0 116.49 129.79 57.77 o 15 3 0 210.34 157.07 65.88 o 0 4 0 1680.20 1707.86 133.15 o 2 4 0 372.68 374.97 38.58 o 4 4 0 4.43 2.69 14.69 o 6 4 0 921.57 878.03 55.35 o 8 4 0 93.09 67.63 25.34 o 10 4 0 639.61 606.34 58.28 o 12 4 0 15.64 16.30 38.00 o 14 4 0 95.06 84.70 56.33 o 16 4 0 17.92 20.89 70.26 o 1 5 0 88.94 78.21 32.44 o 3 5 0 915.76 852.83 61.33 o 5 5 0 816.24 727.85 61.26 o 7 5 0 238.56 260.90 40.08 o 9 5 0 365.72 317.40 46.16 o 11 5 0 84.48 53.61 29.55 o 13 5 0 791.25 721.53 107.30 o 15 5 0 39.46 25.49 71.40 o 0 6 0 314.70 268.62 77.43 o 2 6 0 1445.38 1471.93 111.77 o 4 6 0 1216.94 1247.96 83.98 o 6 6 0 118.58 117.61 35.58 o 8 6 0 11.75 3.10 19.09 o 10 6 0 462.14 481.90 65.28 o 12 6 0 36.02 51.17 50.54 o 14 6 0 27.81 15.08 58.10 o 1 7 0 949.23 1016.47 99.37 o 3 7 0 739.50 770.24 88.44 o 5 7 0 1271.93 1179.84 84.39 o 7 7 0 398.50 360.23 51.01 o 9 7 0 100.33 100.60 31.79 o 11 7 0 278.31 237.47 43.66 o 13 7 0 327.83 428.63 126.20 o 0 8 0 435.94 424.00 106.80 o 2 8 0 1083.62 1175.69 115.23 o 4 8 0 1273.94 1429.18 239.86 o 6 8 0 49.80 53.64 33.66 o 8 8 0 388.97 371.10 51.37 o 10 8 0 344.79 350.32 49.96 o 1 9 0 394.34 466.20 83.29 o 3 9 0 167.86 178.40 60.69 o 5 9 0 100.14 125.38 51.15 o 7 9 0 290.18 338.61 64.31 o 9 9 0 60.92 56.03 32.51 o 0 10 0 21.44 19.84 68.54 o 2 10 0 21.92 32.12 42.51 o 4 10 0 147.26 164.50 60.95 o 6 10 0 0.92 -5.51 33.83 o -17 1 1 10.68 33.62 58.30 o -15 1 1 29.80 26.55 52.81 o -13 1 1 209.15 277.14 73.98 o -11 1 1 515.61 547.99 51.10 o -9 1 1 1311.65 1554.01 71.06 o -7 1 1 1429.47 1658.96 63.85 o -5 1 1 12833.46 18612.37 348.71 o -3 1 1 32322.52 41582.70 2358.50 o -1 1 1 4559.56 2844.44 1223.70 o 1 1 1 2749.15 2826.30 155.35 o 3 1 1 828.93 864.58 51.38 o 5 1 1 61.27 39.87 15.37 o 7 1 1 601.56 634.57 45.26 o 9 1 1 75.81 75.55 24.32 o 11 1 1 23.29 23.19 22.34 o 13 1 1 331.53 306.00 76.47 o 15 1 1 112.08 97.63 82.26 o -16 2 1 521.52 522.33 104.97 o -14 2 1 1116.16 1100.99 125.65 o -12 2 1 268.32 308.83 72.26 o -10 2 1 1041.50 1059.93 93.33 o -8 2 1 248.16 273.73 35.04 o -6 2 1 12627.98 15496.13 519.66 o -4 2 1 17968.86 21992.35 309.01 o -2 2 1 679.83 669.37 30.60 o 0 2 1 1356.95 1307.39 180.20 o 2 2 1 51411.54 52068.70 3264.47 o 4 2 1 11362.22 12042.72 1079.85 o 6 2 1 809.53 796.90 57.04 o 8 2 1 371.05 395.15 42.09 o 10 2 1 2053.57 2198.73 110.16 o 12 2 1 207.76 223.06 43.13 o 14 2 1 26.86 29.72 62.83 o -15 3 1 423.28 373.55 94.58 o -13 3 1 1444.49 1421.08 140.47 o -11 3 1 2195.05 2259.33 102.02 o -9 3 1 661.17 760.01 57.24 o -7 3 1 303.17 247.18 25.20 o -5 3 1 1822.97 1634.65 50.82 o -3 3 1 3623.76 3549.60 83.29 o -1 3 1 2253.51 2320.01 122.37 o 1 3 1 2331.90 2288.03 236.73 o 3 3 1 9270.68 10245.74 427.64 o 5 3 1 11725.55 12634.84 490.20 o 7 3 1 7413.91 7655.86 380.72 o 9 3 1 1167.82 1181.31 72.64 o 11 3 1 693.11 707.84 65.13 o 13 3 1 1287.84 1210.13 126.61 o 15 3 1 301.22 337.80 119.21 o -16 4 1 349.96 363.17 95.96 o -14 4 1 301.68 241.42 74.89 o -12 4 1 523.17 467.91 83.78 o -10 4 1 1648.67 1602.05 85.99 o -8 4 1 3218.25 3618.43 120.06 o -6 4 1 96.47 92.39 29.33 o -4 4 1 4988.91 4718.63 285.24 o -2 4 1 2402.25 2069.78 82.28 o 0 4 1 1882.94 1938.17 194.00 o 2 4 1 1968.91 1811.16 80.43 o 4 4 1 5244.18 5572.50 321.12 o 6 4 1 2082.96 2143.08 87.11 o 8 4 1 3941.39 3908.14 126.57 o 10 4 1 3709.74 3322.00 125.01 o 12 4 1 574.62 500.75 59.61 o 14 4 1 573.12 602.99 140.52 o -15 5 1 91.62 102.18 63.74 o -13 5 1 351.16 371.11 86.83 o -11 5 1 749.02 750.26 65.92 o -9 5 1 340.65 358.00 56.23 o -7 5 1 3116.21 3076.98 109.48 o -5 5 1 3907.00 3815.62 132.38 o -3 5 1 1262.08 1277.29 74.53 o -1 5 1 5259.72 5766.16 200.39 o 1 5 1 2205.97 2384.93 133.10 o 3 5 1 578.35 590.45 55.48 o 5 5 1 2093.84 2057.20 105.34 o 7 5 1 3436.68 3626.98 126.12 o 9 5 1 6.65 12.21 21.46 o 11 5 1 590.92 538.03 62.74 o 13 5 1 1199.49 1122.33 176.58 o -14 6 1 336.69 374.56 94.74 o -12 6 1 247.73 207.44 66.90 o -10 6 1 370.47 351.60 47.86 o -8 6 1 633.09 584.80 54.40 o -6 6 1 430.07 418.47 53.23 o -4 6 1 2091.88 2009.69 100.06 o -2 6 1 4786.85 4909.26 196.73 o 0 6 1 668.55 659.29 74.90 o 2 6 1 684.94 696.70 79.78 o 4 6 1 3467.73 3416.32 395.62 o 6 6 1 477.79 414.62 51.71 o 8 6 1 7.77 5.59 22.14 o 10 6 1 231.88 289.77 49.74 o 12 6 1 75.95 76.57 42.38 o -13 7 1 366.93 409.60 97.07 o -11 7 1 163.57 136.84 39.28 o -9 7 1 11.84 14.11 23.08 o -7 7 1 678.84 594.52 67.24 o -5 7 1 1301.14 1129.70 95.50 o -3 7 1 1.55 1.96 27.69 o -1 7 1 331.41 369.41 66.39 o 1 7 1 1993.13 1929.66 134.15 o 3 7 1 9.30 4.12 25.74 o 5 7 1 180.64 164.12 40.24 o 7 7 1 223.26 205.13 44.02 o 9 7 1 7.59 7.15 21.37 o 11 7 1 1.02 2.10 19.09 o -12 8 1 3.23 11.65 59.56 o -10 8 1 74.78 63.70 29.62 o -8 8 1 21.83 16.13 25.61 o -6 8 1 1.63 -0.33 23.23 o -4 8 1 30.12 26.03 36.67 o -2 8 1 379.30 337.76 70.53 o 0 8 1 555.24 606.89 90.14 o 2 8 1 42.34 45.47 38.10 o 4 8 1 411.72 387.54 76.65 o 6 8 1 19.10 8.64 24.79 o 8 8 1 68.68 56.03 26.64 o 10 8 1 78.59 57.43 27.98 o -9 9 1 262.85 264.92 51.45 o -7 9 1 9.41 14.54 30.17 o -5 9 1 39.87 33.14 41.16 o -3 9 1 410.87 413.96 80.02 o -1 9 1 225.31 238.36 67.20 o 1 9 1 67.55 43.62 42.40 o 3 9 1 5.75 2.65 33.85 o 5 9 1 40.34 34.23 37.83 o 7 9 1 42.75 26.30 29.31 o 9 9 1 1.19 -6.70 23.74 o -6 10 1 422.46 455.51 87.40 o -4 10 1 3.90 -1.10 37.82 o -2 10 1 1.06 -1.35 37.81 o 0 10 1 111.69 146.03 58.31 o 2 10 1 60.55 77.27 50.01 o 4 10 1 31.73 19.38 38.24 o 6 10 1 46.79 32.92 43.65 o -18 0 2 619.01 777.45 202.93 o -16 0 2 248.51 259.22 123.82 o -14 0 2 93.00 85.24 79.81 o -12 0 2 8379.78 9817.08 473.65 o -10 0 2 4483.71 5994.85 420.60 o -8 0 2 5731.15 7019.05 191.99 o -6 0 2 5858.05 7244.32 175.82 o -4 0 2 14978.73 19256.92 1926.74 o -2 0 2 2067.93 2255.52 104.83 o 0 0 2 7713.98 7338.73 161.10 o 2 0 2 123.24 130.99 18.84 o 4 0 2 461.25 488.20 47.48 o 6 0 2 8862.90 7407.34 250.43 o 8 0 2 5294.79 5011.61 270.78 o 10 0 2 455.20 436.95 96.10 o 12 0 2 661.93 658.21 92.08 o -17 1 2 285.38 276.63 94.35 o -15 1 2 2020.80 1969.96 172.12 o -13 1 2 150.20 174.08 60.33 o -11 1 2 29.45 34.97 36.13 o -9 1 2 17802.54 23371.63 332.99 o -7 1 2 12428.57 16537.42 971.43 o -5 1 2 2244.06 3320.92 167.59 o -3 1 2 6317.66 7174.54 125.10 o -1 1 2 82967.34 63041.84 1122.34 o 1 1 2 107.02 93.22 14.40 o 3 1 2 430.39 324.45 30.69 o 5 1 2 8136.62 7229.66 161.46 o 7 1 2 1620.28 1471.47 87.71 o 9 1 2 1437.00 1192.26 150.94 o 11 1 2 2943.82 3051.85 141.07 o 13 1 2 36.18 46.97 32.92 o -16 2 2 184.86 195.78 85.63 o -14 2 2 158.45 205.28 74.42 o -12 2 2 1363.34 1540.98 136.20 o -10 2 2 394.43 457.86 45.17 o -8 2 2 8.74 14.82 15.58 o -6 2 2 16114.59 19276.60 437.90 o -4 2 2 1760.97 1888.14 103.81 o -2 2 2 11.23 16.50 8.45 o 0 2 2 33384.23 32255.95 2947.35 o 2 2 2 40063.12 40360.37 2894.62 o 4 2 2 218.56 192.25 25.82 o 6 2 2 1985.65 2011.13 77.56 o 8 2 2 8518.67 8130.32 324.80 o 10 2 2 246.84 229.19 39.24 o 12 2 2 203.57 209.20 51.99 o 14 2 2 574.61 576.80 136.87 o -17 3 2 14.25 18.11 54.82 o -15 3 2 1231.98 1177.69 138.81 o -13 3 2 95.07 111.12 52.52 o -11 3 2 71.56 70.62 43.48 o -9 3 2 3158.62 3579.33 112.28 o -7 3 2 1494.84 1495.14 54.09 o -5 3 2 2332.43 2684.51 114.10 o -3 3 2 4101.67 3982.74 92.75 o -1 3 2 1671.56 1459.71 168.15 o 1 3 2 2453.04 2510.21 237.56 o 3 3 2 2821.38 2975.01 103.01 o 5 3 2 6971.71 6708.54 387.67 o 7 3 2 293.52 242.39 36.55 o 9 3 2 2933.63 2626.96 236.74 o 11 3 2 909.98 706.13 89.96 o 13 3 2 21.35 28.19 52.26 o -16 4 2 4.13 -5.38 44.71 o -14 4 2 123.86 113.92 60.15 o -12 4 2 247.35 220.73 64.14 o -10 4 2 165.92 143.84 34.77 o -8 4 2 75.34 34.78 19.95 o -6 4 2 2873.85 2755.03 82.35 o -4 4 2 31.60 41.39 16.96 o -2 4 2 5648.44 5600.14 234.08 o 0 4 2 2587.84 2933.49 339.82 o 2 4 2 2992.66 2946.79 109.71 o 4 4 2 6172.24 6938.78 183.29 o 6 4 2 33.00 20.07 12.55 o 8 4 2 3647.18 3411.07 142.04 o 10 4 2 240.99 137.82 69.39 o 12 4 2 122.22 97.23 40.78 o 14 4 2 274.19 243.00 98.58 o -15 5 2 150.09 122.64 66.27 o -13 5 2 544.08 545.83 94.81 o -11 5 2 982.02 869.44 90.58 o -9 5 2 363.14 363.38 44.71 o -7 5 2 49.12 55.12 22.04 o -5 5 2 258.76 239.99 41.06 o -3 5 2 361.25 357.10 43.75 o -1 5 2 27.43 46.23 28.63 o 1 5 2 3434.33 3375.84 155.41 o 3 5 2 1.85 0.99 20.81 o 5 5 2 959.96 1017.51 76.98 o 7 5 2 3517.58 3173.24 149.01 o 9 5 2 385.81 348.18 57.34 o 11 5 2 32.98 26.65 31.67 o 13 5 2 159.67 176.52 87.56 o -14 6 2 456.31 497.83 100.71 o -12 6 2 15.35 11.90 41.17 o -10 6 2 308.75 277.45 42.83 o -8 6 2 686.58 709.22 60.16 o -6 6 2 378.99 356.07 51.99 o -4 6 2 378.89 386.76 48.74 o -2 6 2 1465.72 1557.20 112.61 o 0 6 2 25.34 26.58 27.32 o 2 6 2 798.46 736.36 78.71 o 4 6 2 4889.55 4652.90 243.54 o 6 6 2 46.32 47.94 29.18 o 8 6 2 23.82 23.35 25.50 o 10 6 2 1143.77 1147.22 100.85 o 12 6 2 732.58 657.70 84.65 o -13 7 2 178.63 234.35 77.27 o -11 7 2 239.73 276.64 74.65 o -9 7 2 2.65 2.71 20.80 o -7 7 2 882.46 778.27 71.41 o -5 7 2 2471.50 2489.29 121.20 o -3 7 2 349.94 341.45 64.22 o -1 7 2 394.59 425.20 71.41 o 1 7 2 2855.55 3267.34 183.39 o 3 7 2 33.83 42.86 34.68 o 5 7 2 48.17 37.32 26.12 o 7 7 2 371.83 331.54 50.58 o 9 7 2 173.39 128.20 38.72 o 11 7 2 9.05 1.37 39.35 o -12 8 2 75.57 54.47 55.57 o -10 8 2 528.61 482.00 59.60 o -8 8 2 448.92 444.95 63.71 o -6 8 2 6.52 2.47 23.71 o -4 8 2 797.09 807.63 99.80 o -2 8 2 1099.03 1169.81 112.72 o 0 8 2 58.04 55.35 38.21 o 2 8 2 73.29 71.42 40.73 o 4 8 2 411.24 459.59 113.71 o 6 8 2 93.13 89.65 32.69 o 8 8 2 10.57 13.56 23.37 o 10 8 2 176.55 122.54 43.96 o -9 9 2 72.70 67.30 34.04 o -7 9 2 67.06 78.95 41.04 o -5 9 2 437.66 532.21 92.38 o -3 9 2 7.10 -5.25 32.53 o -1 9 2 23.10 13.94 38.07 o 1 9 2 283.67 381.61 78.12 o 3 9 2 525.29 555.33 147.96 o 5 9 2 21.60 19.21 34.42 o 7 9 2 342.67 307.42 116.66 o -6 10 2 1.55 -3.36 36.80 o -4 10 2 76.54 98.87 54.40 o -2 10 2 207.60 309.31 79.27 o 0 10 2 142.17 155.68 60.89 o 2 10 2 77.75 84.17 48.99 o 4 10 2 130.59 118.04 50.32 o -17 1 3 113.83 132.70 75.66 o -15 1 3 154.24 153.11 67.95 o -13 1 3 29.46 19.97 39.01 o -11 1 3 467.46 544.71 81.48 o -9 1 3 47.04 76.31 22.04 o -7 1 3 1162.74 1507.07 60.05 o -5 1 3 475.55 486.64 32.33 o -3 1 3 413.10 343.30 22.73 o -1 1 3 5450.93 5033.18 262.16 o 1 1 3 7595.12 7544.72 103.42 o 3 1 3 3.74 5.59 8.79 o 5 1 3 87.55 84.78 20.98 o 7 1 3 683.00 658.20 49.17 o 9 1 3 951.03 754.23 67.89 o 11 1 3 7.52 4.02 18.45 o 13 1 3 123.63 113.51 50.42 o -18 2 3 11.17 17.08 57.05 o -16 2 3 43.38 55.28 59.76 o -14 2 3 803.93 911.79 120.46 o -12 2 3 153.93 204.79 63.44 o -10 2 3 1332.04 1587.44 88.96 o -8 2 3 3711.92 4502.25 190.56 o -6 2 3 5160.49 6739.02 498.95 o -4 2 3 495.40 477.86 26.17 o -2 2 3 351.68 324.19 26.02 o 0 2 3 3317.59 2857.36 109.61 o 2 2 3 27.38 10.12 8.52 o 4 2 3 597.72 612.07 48.45 o 6 2 3 864.04 802.81 61.73 o 8 2 3 1481.57 1188.66 74.56 o 10 2 3 312.87 280.46 48.39 o 12 2 3 1359.53 1235.17 97.81 o -17 3 3 728.20 710.38 121.14 o -15 3 3 321.30 329.16 84.40 o -13 3 3 382.35 418.21 83.98 o -11 3 3 2781.05 3443.49 191.87 o -9 3 3 1551.96 1609.79 178.56 o -7 3 3 2081.19 2455.07 89.62 o -5 3 3 15717.82 15760.88 228.28 o -3 3 3 2498.77 2203.29 75.35 o -1 3 3 419.06 330.61 27.48 o 1 3 3 16413.11 16567.29 1562.18 o 3 3 3 6654.67 6599.04 213.24 o 5 3 3 39.34 42.97 18.78 o 7 3 3 3127.86 3108.65 105.28 o 9 3 3 2854.51 2575.20 105.38 o 11 3 3 156.01 139.43 43.74 o 13 3 3 263.29 261.25 72.50 o -16 4 3 432.25 434.00 103.67 o -14 4 3 1402.07 1451.28 144.95 o -12 4 3 1891.39 2091.39 155.36 o -10 4 3 566.79 608.39 51.31 o -8 4 3 1343.39 1381.40 102.67 o -6 4 3 764.94 700.12 52.23 o -4 4 3 7706.46 7927.27 198.92 o -2 4 3 19620.09 22734.47 698.03 o 0 4 3 2637.63 2549.98 169.22 o 2 4 3 3022.36 2881.17 235.29 o 4 4 3 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