#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208572.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_2208572_Fobs loop_ _publ_author_name 'Wang, Xiu-Jian' 'Gui, Liu-Chen' 'Shen, Zhong-Su' 'Ni, Qing-Ling' 'Zeng, Jian-Qiang' _publ_section_title ; catena-Poly[cadmium(II)-di-\m-N-oxopyridine-2-thiolato] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m931 _journal_page_last m933 _journal_volume 62 _journal_year 2006 _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 100.648 _cell_angle_gamma 90.000 _cell_length_a 10.0858 _cell_length_b 3.8057 _cell_length_c 14.5664 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7822 _[local]_cod_data_source_file cv2018Isup2.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 146.90 _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 10367.67 10091.67 60.01 o 2 0 0 235.28 253.84 6.73 o 3 0 0 7480.02 7997.33 102.09 o 4 0 0 11464.63 12529.18 134.69 o 5 0 0 6535.53 7206.48 37.08 o 6 0 0 743.39 863.64 15.94 o 7 0 0 4663.55 4800.34 92.84 o 8 0 0 4962.08 5183.96 46.36 o 9 0 0 100.22 97.99 8.47 o 10 0 0 68.26 67.15 10.10 o 11 0 0 473.89 514.86 21.70 o 12 0 0 1057.03 1160.27 50.93 o 1 1 0 1048.98 1126.56 11.56 o 2 1 0 166.81 199.09 3.46 o 3 1 0 685.27 723.34 11.86 o 4 1 0 13.47 24.13 5.26 o 5 1 0 924.30 896.77 14.85 o 6 1 0 57.30 50.02 3.58 o 7 1 0 764.91 793.52 12.00 o 8 1 0 6.65 14.05 4.74 o 9 1 0 334.40 335.78 9.27 o 10 1 0 0.15 4.32 5.19 o 11 1 0 109.66 115.44 9.59 o 12 1 0 1.63 -3.08 9.94 o 0 2 0 5783.59 5729.83 42.53 o 1 2 0 5515.58 5333.97 27.67 o 2 2 0 6523.32 6309.45 75.77 o 3 2 0 2814.58 2775.72 20.91 o 4 2 0 1382.43 1268.58 15.56 o 5 2 0 3558.77 3566.84 64.95 o 6 2 0 2742.52 2725.08 21.97 o 7 2 0 1592.00 1602.17 55.33 o 8 2 0 804.65 813.96 15.54 o 9 2 0 521.63 513.69 21.09 o 10 2 0 501.82 521.75 16.12 o 11 2 0 182.19 173.34 11.21 o 1 3 0 177.51 182.83 5.52 o 2 3 0 0.54 0.72 3.43 o 3 3 0 134.56 135.19 5.39 o 4 3 0 3.61 2.50 4.35 o 5 3 0 93.64 88.08 6.37 o 6 3 0 0.16 8.02 5.94 o 7 3 0 110.22 118.51 8.82 o 8 3 0 0.13 4.17 6.34 o 9 3 0 53.97 53.35 8.65 o 0 4 0 107.05 128.21 17.51 o 1 4 0 990.28 1055.84 15.87 o 2 4 0 2153.11 2238.62 28.84 o 3 4 0 568.60 602.90 16.09 o 4 4 0 122.80 138.31 10.85 o 5 4 0 518.77 569.65 16.99 o 6 4 0 1109.43 1152.60 24.51 o 7 4 0 373.14 385.54 15.80 o -12 1 1 626.52 624.05 20.59 o -11 1 1 657.75 684.29 15.41 o -10 1 1 364.38 379.83 10.45 o -9 1 1 2591.95 2562.07 32.35 o -8 1 1 4488.88 4304.14 51.81 o -7 1 1 1242.77 1208.07 14.64 o -6 1 1 1171.06 1143.19 12.04 o -5 1 1 2005.86 1859.54 26.83 o -4 1 1 6744.04 6430.08 52.49 o -3 1 1 5947.22 5763.63 52.67 o -2 1 1 1890.67 1751.73 17.42 o -1 1 1 14852.95 14783.73 134.00 o 0 1 1 2280.36 2174.88 42.85 o 1 1 1 86.14 58.33 2.71 o 2 1 1 1151.01 1064.70 11.78 o 3 1 1 2512.97 2291.74 13.99 o 4 1 1 8732.01 8906.48 74.35 o 5 1 1 1634.84 1612.96 17.40 o 6 1 1 475.85 457.34 7.02 o 7 1 1 1054.61 992.38 16.26 o 8 1 1 653.43 637.38 11.68 o 9 1 1 1093.36 1096.31 15.56 o 10 1 1 454.29 444.61 12.17 o 11 1 1 612.00 644.21 19.88 o 12 1 1 780.02 748.44 26.89 o -11 2 1 180.70 181.30 11.26 o -10 2 1 24.08 20.69 7.40 o -9 2 1 28.79 32.89 6.23 o -8 2 1 312.64 312.09 10.36 o -7 2 1 169.68 157.21 6.63 o -6 2 1 15.67 19.92 4.14 o -5 2 1 153.59 156.85 5.75 o -4 2 1 160.01 157.99 4.65 o -3 2 1 1406.89 1419.57 20.29 o -2 2 1 8.57 13.59 2.38 o -1 2 1 349.11 336.28 5.07 o 0 2 1 0.24 -1.47 2.18 o 1 2 1 373.38 351.19 5.18 o 2 2 1 27.00 41.93 3.63 o 3 2 1 599.34 562.83 11.29 o 4 2 1 6.39 6.70 2.88 o 5 2 1 421.93 406.27 7.15 o 6 2 1 195.25 197.29 7.41 o 7 2 1 433.43 415.68 10.69 o 8 2 1 0.05 -1.12 5.56 o 9 2 1 97.49 122.63 9.28 o 10 2 1 11.60 10.43 7.71 o 11 2 1 216.59 215.82 12.11 o -10 3 1 1137.75 1112.27 33.99 o -9 3 1 315.93 309.37 13.67 o -8 3 1 295.32 275.87 12.21 o -7 3 1 1049.71 992.61 23.30 o -6 3 1 1661.67 1646.68 21.59 o -5 3 1 587.82 589.83 12.67 o -4 3 1 356.28 358.92 8.59 o -3 3 1 2861.46 2849.82 22.30 o -2 3 1 2546.94 2489.09 18.44 o -1 3 1 374.45 379.87 6.83 o 0 3 1 456.01 461.54 8.56 o 1 3 1 1629.19 1674.92 21.11 o 2 3 1 1829.19 1856.99 17.46 o 3 3 1 637.47 636.60 10.73 o 4 3 1 510.44 525.83 13.37 o 5 3 1 986.37 976.63 18.90 o 6 3 1 841.83 781.15 17.59 o 7 3 1 378.99 365.36 13.07 o 8 3 1 230.85 220.81 11.47 o 9 3 1 294.59 288.56 14.12 o -7 4 1 77.49 71.19 9.28 o -6 4 1 92.05 88.35 9.45 o -5 4 1 0.19 5.03 6.89 o -4 4 1 5.80 8.42 6.63 o -3 4 1 0.10 -2.14 5.59 o -2 4 1 36.26 34.12 6.16 o -1 4 1 53.11 70.67 7.46 o 0 4 1 4.15 9.08 7.24 o 1 4 1 9.06 5.99 5.63 o 2 4 1 43.61 48.92 7.62 o 3 4 1 2.19 -1.34 6.42 o 4 4 1 0.11 -4.38 6.54 o 5 4 1 25.88 31.00 7.72 o 6 4 1 0.13 1.57 7.52 o 7 4 1 8.09 6.75 8.01 o -12 0 2 1088.02 1121.94 32.32 o -11 0 2 266.44 279.54 18.85 o -10 0 2 191.62 190.20 21.11 o -9 0 2 1411.92 1564.91 33.45 o -8 0 2 1486.64 1481.24 22.61 o -7 0 2 663.17 652.24 14.28 o -6 0 2 102.55 79.35 5.02 o -5 0 2 6780.99 6445.32 69.59 o -4 0 2 17042.70 16645.32 58.77 o -3 0 2 1343.06 1330.26 24.79 o -2 0 2 2481.93 2784.22 16.73 o -1 0 2 1819.10 1847.34 17.67 o 0 0 2 12739.40 12273.78 75.84 o 1 0 2 20030.30 20162.30 340.40 o 2 0 2 3042.62 3338.35 17.45 o 3 0 2 17042.64 18539.56 205.05 o 4 0 2 10687.20 11218.36 118.26 o 5 0 2 2411.11 2464.78 39.78 o 6 0 2 886.45 951.18 22.44 o 7 0 2 2409.71 2498.05 41.40 o 8 0 2 7628.11 7552.92 106.28 o 9 0 2 1553.63 1597.85 21.80 o 10 0 2 30.61 32.64 9.77 o 11 0 2 824.26 910.54 27.28 o 12 0 2 660.37 722.46 37.38 o -12 1 2 31.45 42.57 8.26 o -11 1 2 87.53 88.39 7.68 o -10 1 2 5.87 4.37 5.49 o -9 1 2 62.57 65.60 5.76 o -8 1 2 35.68 33.29 4.91 o -7 1 2 359.22 368.58 8.57 o -6 1 2 20.51 35.85 4.36 o -5 1 2 712.29 750.35 13.94 o -4 1 2 49.91 58.80 3.95 o -3 1 2 715.61 743.25 13.57 o -2 1 2 83.23 94.37 3.94 o -1 1 2 4326.68 4524.71 67.08 o 0 1 2 21.21 22.93 2.28 o 1 1 2 5771.94 5937.13 26.34 o 2 1 2 252.86 269.25 5.45 o 3 1 2 1945.05 2200.84 18.38 o 4 1 2 74.77 71.46 3.10 o 5 1 2 418.82 429.01 6.23 o 6 1 2 83.50 92.30 4.14 o 7 1 2 409.14 430.88 7.77 o 8 1 2 62.85 64.98 5.71 o 9 1 2 243.77 253.13 9.46 o 10 1 2 105.40 94.96 7.97 o 11 1 2 122.01 128.40 10.88 o 12 1 2 11.25 6.16 11.12 o -11 2 2 471.01 495.83 16.49 o -10 2 2 383.13 392.61 13.61 o -9 2 2 463.89 474.79 12.98 o -8 2 2 266.48 274.03 8.81 o -7 2 2 982.58 1006.04 14.58 o -6 2 2 1565.26 1541.73 16.72 o -5 2 2 1721.50 1710.02 20.31 o -4 2 2 2895.12 2920.19 20.54 o -3 2 2 1901.13 1755.57 18.70 o -2 2 2 2280.32 2200.54 12.65 o -1 2 2 3008.74 2823.03 20.44 o 0 2 2 3113.20 2893.34 25.37 o 1 2 2 6421.71 6249.99 69.85 o 2 2 2 4550.95 4368.19 49.56 o 3 2 2 4570.43 4533.47 29.27 o 4 2 2 2084.71 1900.07 21.19 o 5 2 2 1367.70 1244.48 13.54 o 6 2 2 2519.74 2415.82 32.60 o 7 2 2 1673.40 1578.10 30.04 o 8 2 2 1214.73 1175.23 21.01 o 9 2 2 914.89 901.55 30.79 o 10 2 2 668.36 686.33 24.32 o 11 2 2 370.35 367.75 15.10 o -10 3 2 12.94 12.51 8.62 o -9 3 2 1.98 6.60 7.36 o -8 3 2 1.38 1.78 6.70 o -7 3 2 94.49 85.14 7.07 o -6 3 2 22.37 24.77 5.33 o -5 3 2 45.09 46.03 4.87 o -4 3 2 81.36 83.75 5.30 o -3 3 2 48.54 48.62 4.56 o -2 3 2 25.19 23.34 4.03 o -1 3 2 368.05 362.76 7.12 o 0 3 2 0.17 -0.28 3.15 o 1 3 2 95.60 104.17 4.79 o 2 3 2 71.69 68.90 4.50 o 3 3 2 119.77 115.14 6.54 o 4 3 2 0.03 -2.10 5.02 o 5 3 2 3.81 5.14 5.49 o 6 3 2 30.99 24.05 6.25 o 7 3 2 94.29 90.29 8.17 o 8 3 2 4.24 2.83 6.54 o 9 3 2 19.25 14.63 7.41 o -7 4 2 384.59 383.08 15.65 o -6 4 2 1254.34 1259.38 31.47 o -5 4 2 244.71 259.12 12.24 o -4 4 2 154.35 145.36 8.50 o -3 4 2 624.45 639.92 14.63 o -2 4 2 972.45 1057.64 19.98 o -1 4 2 619.24 694.61 16.51 o 0 4 2 216.52 216.13 10.17 o 1 4 2 1139.24 1201.48 34.27 o 2 4 2 1706.57 1759.60 26.33 o 3 4 2 362.76 378.55 13.70 o 4 4 2 136.17 143.86 9.86 o 5 4 2 577.18 642.05 18.41 o 6 4 2 1090.58 1108.03 24.26 o -12 1 3 873.88 911.50 32.43 o -11 1 3 290.81 286.95 12.48 o -10 1 3 572.64 561.76 13.84 o -9 1 3 1933.46 1835.83 53.34 o -8 1 3 3975.35 3988.60 55.51 o -7 1 3 2321.50 2357.84 36.08 o -6 1 3 3083.78 3266.77 23.75 o -5 1 3 8420.17 8589.03 64.63 o -4 1 3 5252.80 5087.47 36.39 o -3 1 3 3657.49 3744.64 34.18 o -2 1 3 4261.12 4103.66 46.93 o -1 1 3 12242.54 11894.89 121.95 o 0 1 3 21578.45 20359.38 313.19 o 1 1 3 2097.57 1994.60 20.19 o 2 1 3 1890.47 1748.94 23.19 o 3 1 3 3384.80 3103.87 37.31 o 4 1 3 3090.01 2961.50 29.52 o 5 1 3 1909.60 2026.44 27.39 o 6 1 3 648.02 631.17 8.70 o 7 1 3 2534.88 2457.83 42.34 o 8 1 3 1134.75 1119.24 23.62 o 9 1 3 10.41 9.13 6.06 o 10 1 3 149.63 161.67 9.59 o 11 1 3 374.04 371.13 13.50 o -11 2 3 148.02 137.73 10.47 o -10 2 3 84.22 81.45 7.55 o -9 2 3 496.34 503.08 11.88 o -8 2 3 484.82 469.78 10.83 o -7 2 3 667.82 642.16 11.88 o -6 2 3 270.55 290.04 8.09 o -5 2 3 181.73 190.74 6.30 o -4 2 3 294.76 290.09 6.99 o -3 2 3 691.38 677.01 8.16 o -2 2 3 800.72 848.52 7.94 o -1 2 3 266.07 259.08 4.71 o 0 2 3 3429.55 3700.57 76.97 o 1 2 3 223.15 220.77 4.61 o 2 2 3 830.07 853.44 11.40 o 3 2 3 240.67 206.20 5.09 o 4 2 3 274.36 275.53 5.99 o 5 2 3 414.71 419.18 9.69 o 6 2 3 185.63 161.28 8.05 o 7 2 3 89.06 84.42 7.12 o 8 2 3 85.00 78.53 7.68 o 9 2 3 0.20 5.77 6.37 o 10 2 3 55.15 57.29 8.67 o -10 3 3 750.49 759.06 20.85 o -9 3 3 224.90 213.66 10.53 o -8 3 3 597.45 568.39 14.54 o -7 3 3 2740.62 2635.69 44.61 o -6 3 3 1343.39 1324.27 27.25 o -5 3 3 510.88 527.30 10.95 o -4 3 3 604.29 606.34 11.26 o -3 3 3 2525.24 2529.35 30.04 o -2 3 3 4557.63 4461.99 26.98 o -1 3 3 991.77 973.65 11.17 o 0 3 3 1008.43 1012.05 11.73 o 1 3 3 2159.38 2172.81 39.53 o 2 3 3 1569.76 1599.00 16.73 o 3 3 3 517.99 532.21 11.76 o 4 3 3 271.54 271.34 9.02 o 5 3 3 1857.38 1808.80 30.29 o 6 3 3 1362.72 1354.10 24.25 o 7 3 3 47.19 60.71 12.74 o 8 3 3 80.28 75.15 8.43 o 9 3 3 402.24 408.86 19.12 o -7 4 3 9.65 8.03 7.94 o -6 4 3 164.58 157.15 10.90 o -5 4 3 74.22 78.84 7.54 o -4 4 3 31.26 29.15 7.11 o -3 4 3 0.78 4.00 5.84 o -2 4 3 60.26 59.22 7.42 o -1 4 3 22.12 14.59 6.29 o 0 4 3 28.71 31.88 6.65 o 1 4 3 14.32 16.31 6.35 o 2 4 3 173.35 184.12 10.47 o 3 4 3 8.06 16.29 7.44 o 4 4 3 34.85 46.85 8.37 o 5 4 3 0.03 -7.06 7.06 o 6 4 3 4.43 -3.98 7.64 o -12 0 4 598.77 593.80 24.60 o -11 0 4 356.96 379.51 20.06 o -10 0 4 612.31 614.85 22.59 o -9 0 4 2220.70 2289.10 40.67 o -8 0 4 2251.89 2309.16 46.95 o -7 0 4 667.70 713.75 17.35 o -6 0 4 614.01 618.50 23.25 o -5 0 4 1655.32 1598.98 34.26 o -4 0 4 6695.50 7452.20 148.30 o -3 0 4 2140.64 2251.44 16.88 o -2 0 4 590.30 644.02 7.63 o -1 0 4 10170.70 10548.55 85.65 o 0 0 4 6248.50 6527.07 37.58 o 1 0 4 551.41 562.58 17.40 o 2 0 4 188.47 153.48 11.42 o 3 0 4 6869.51 7127.35 54.47 o 4 0 4 11168.72 12627.11 85.87 o 5 0 4 657.36 707.91 16.04 o 6 0 4 629.78 638.46 12.83 o 7 0 4 2504.19 2509.87 34.56 o 8 0 4 1637.80 1615.92 21.56 o 9 0 4 713.02 726.83 15.38 o 10 0 4 318.97 312.70 23.43 o -12 1 4 49.36 38.47 8.17 o -11 1 4 42.72 44.95 7.35 o -10 1 4 129.71 124.16 7.90 o -9 1 4 17.59 13.76 4.93 o -8 1 4 371.98 406.61 9.73 o -7 1 4 30.55 45.72 4.82 o -6 1 4 162.17 150.47 5.88 o -5 1 4 218.88 211.57 6.10 o -4 1 4 587.61 631.04 8.85 o -3 1 4 349.85 310.04 25.09 o -2 1 4 225.34 238.01 4.31 o -1 1 4 163.22 190.24 4.38 o 0 1 4 146.03 182.95 4.75 o 1 1 4 1.10 9.26 2.46 o 2 1 4 109.77 117.72 4.09 o 3 1 4 273.89 319.22 9.02 o 4 1 4 159.73 130.91 3.84 o 5 1 4 93.18 86.26 3.83 o 6 1 4 117.12 121.52 4.91 o 7 1 4 272.06 284.70 7.94 o 8 1 4 4.85 4.53 5.07 o 9 1 4 196.87 196.91 10.10 o 10 1 4 14.29 12.31 6.73 o 11 1 4 113.51 113.14 9.51 o -11 2 4 628.41 590.56 17.67 o -10 2 4 664.00 666.10 14.25 o -9 2 4 833.97 831.94 14.95 o -8 2 4 1072.96 1071.82 16.15 o -7 2 4 428.40 426.22 10.05 o -6 2 4 996.31 1030.15 19.01 o -5 2 4 1365.33 1333.56 15.20 o -4 2 4 1567.14 1545.78 15.56 o -3 2 4 3065.88 3012.77 17.59 o -2 2 4 1627.66 1533.06 10.88 o -1 2 4 1723.01 1663.62 22.40 o 0 2 4 604.62 558.64 10.99 o 1 2 4 1165.29 1121.79 10.26 o 2 2 4 3538.41 3534.11 68.94 o 3 2 4 1804.99 1743.95 15.81 o 4 2 4 2077.61 2067.89 24.87 o 5 2 4 1401.58 1329.23 19.89 o 6 2 4 971.07 972.25 22.32 o 7 2 4 792.16 748.05 16.50 o 8 2 4 528.71 508.12 14.69 o 9 2 4 904.28 867.43 20.69 o 10 2 4 698.35 674.39 18.74 o -10 3 4 4.99 7.35 7.40 o -9 3 4 27.14 24.48 6.97 o -8 3 4 156.25 152.79 9.10 o -7 3 4 124.66 120.81 7.21 o -6 3 4 0.46 3.30 4.69 o -5 3 4 141.88 151.26 6.77 o -4 3 4 148.94 154.88 6.51 o -3 3 4 154.18 160.93 7.08 o -2 3 4 26.24 24.95 3.76 o -1 3 4 0.61 -1.07 3.51 o 0 3 4 0.59 -1.98 3.73 o 1 3 4 7.60 7.40 3.97 o 2 3 4 149.44 148.10 6.29 o 3 3 4 158.47 172.94 8.49 o 4 3 4 110.83 118.73 7.01 o 5 3 4 2.88 3.56 5.78 o 6 3 4 124.17 111.92 8.55 o 7 3 4 112.15 105.75 8.84 o 8 3 4 6.02 0.58 6.76 o 9 3 4 6.63 6.95 8.09 o -7 4 4 190.29 206.14 12.62 o -6 4 4 487.78 515.83 15.02 o -5 4 4 234.90 242.34 13.62 o -4 4 4 195.64 208.96 11.00 o -3 4 4 1429.97 1480.31 37.01 o -2 4 4 712.75 730.76 17.56 o -1 4 4 78.78 86.19 7.96 o 0 4 4 84.19 93.09 7.04 o 1 4 4 690.35 708.73 17.05 o 2 4 4 1479.90 1549.51 22.76 o 3 4 4 222.68 245.33 12.37 o 4 4 4 172.52 178.76 11.22 o 5 4 4 646.12 697.39 19.48 o 6 4 4 299.55 346.84 15.39 o -12 1 5 652.47 619.75 18.19 o -11 1 5 263.15 269.77 12.39 o -10 1 5 252.39 259.23 10.09 o -9 1 5 1718.53 1656.97 21.93 o -8 1 5 1989.51 1911.28 19.81 o -7 1 5 955.10 980.20 13.50 o -6 1 5 1839.72 1786.45 16.94 o -5 1 5 7787.06 8167.53 49.27 o -4 1 5 7904.55 7676.39 33.22 o -3 1 5 1533.74 1443.15 18.29 o -2 1 5 3842.41 3782.59 22.99 o -1 1 5 12714.37 12506.62 137.25 o 0 1 5 9503.24 9632.05 83.31 o 1 1 5 4226.90 4102.75 58.83 o 2 1 5 4312.31 4240.15 40.85 o 3 1 5 9389.89 9188.23 43.45 o 4 1 5 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