#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211683.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_2211683_Fobs loop_ _publ_author_name 'Zhang, Xiu-Ling' 'Qiu, Yue' 'Ng, Seik Weng' _publ_section_title ; Poly[bis(\m-1-methyl-1,2,3,4-tetrazol-5-ylthiolato)cadmium(II)] ; _journal_coeditor_code XU2163 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3301 _journal_page_last m3302 _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 92.000 _cell_angle_gamma 90.000 _cell_length_a 11.4310 _cell_length_b 5.3950 _cell_length_c 7.7710 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file xu2163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.24 _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 0 998.21 810.20 54.62 o 3 0 0 6466.88 5916.40 355.42 o 4 0 0 189.02 155.75 9.67 o 5 0 0 1567.82 1521.87 72.43 o 6 0 0 3607.26 3762.55 214.33 o 7 0 0 3063.46 3171.81 182.77 o 8 0 0 3795.69 3930.17 234.77 o 9 0 0 2884.19 3065.07 180.21 o 10 0 0 3439.06 3678.72 235.55 o 11 0 0 2918.36 3238.99 204.29 o 12 0 0 1072.74 1167.19 72.65 o 13 0 0 330.41 350.52 34.19 o 14 0 0 52.06 43.67 11.88 o 1 1 0 61.19 62.95 2.63 o 2 1 0 750.04 737.84 17.13 o 3 1 0 4609.93 4359.06 153.38 o 4 1 0 255.66 280.36 8.82 o 5 1 0 15.76 15.94 5.23 o 6 1 0 290.89 274.48 10.98 o 7 1 0 1313.96 1396.55 51.24 o 8 1 0 589.38 615.79 23.39 o 9 1 0 388.16 364.40 17.51 o 10 1 0 148.67 151.31 11.44 o 11 1 0 965.39 1075.69 47.91 o 12 1 0 45.64 47.42 9.34 o 13 1 0 63.25 72.73 8.04 o 14 1 0 19.12 13.93 8.08 o 0 2 0 196.63 174.29 12.20 o 1 2 0 2602.28 2607.14 95.64 o 2 2 0 3435.84 3520.98 105.71 o 3 2 0 6726.54 6335.29 223.71 o 4 2 0 11098.09 11830.48 499.74 o 5 2 0 6006.90 5963.17 235.80 o 6 2 0 5896.22 5873.23 234.52 o 7 2 0 2393.56 2488.55 86.53 o 8 2 0 118.70 123.00 6.08 o 9 2 0 1011.34 1033.57 35.78 o 10 2 0 1330.23 1303.60 56.75 o 11 2 0 314.97 332.75 14.57 o 12 2 0 553.73 601.47 24.43 o 13 2 0 1063.06 1121.81 47.83 o 14 2 0 946.08 1004.88 43.66 o 1 3 0 1.95 2.77 0.53 o 2 3 0 288.68 273.74 6.23 o 3 3 0 788.31 783.77 20.07 o 4 3 0 73.18 82.62 3.41 o 5 3 0 0.00 1.39 1.22 o 6 3 0 51.18 41.75 3.84 o 7 3 0 514.26 499.69 17.79 o 8 3 0 296.16 275.97 12.74 o 9 3 0 17.74 16.44 3.69 o 10 3 0 42.97 44.98 5.78 o 11 3 0 276.73 297.00 17.47 o 12 3 0 105.36 116.01 9.04 o 13 3 0 14.59 10.97 5.28 o 0 4 0 6053.23 6119.71 576.56 o 1 4 0 3599.65 3661.06 215.24 o 2 4 0 1319.94 1096.74 95.75 o 3 4 0 1026.98 1082.75 33.06 o 4 4 0 887.95 855.89 34.30 o 5 4 0 804.92 793.18 21.66 o 6 4 0 1510.63 1455.17 77.07 o 7 4 0 1447.47 1442.58 49.18 o 8 4 0 825.60 772.71 27.19 o 9 4 0 1187.63 1170.80 42.93 o 10 4 0 1573.81 1616.90 63.48 o 11 4 0 738.75 697.43 30.30 o 12 4 0 350.30 316.68 19.68 o 1 5 0 75.50 73.79 12.58 o 2 5 0 0.24 1.43 3.20 o 3 5 0 8.41 7.24 4.18 o 4 5 0 79.24 66.92 6.01 o 5 5 0 10.33 7.02 2.64 o 6 5 0 45.64 44.01 6.53 o 7 5 0 30.08 21.30 3.42 o 8 5 0 39.70 28.54 6.90 o 9 5 0 3.83 2.10 2.35 o 10 5 0 10.92 4.84 4.15 o 0 6 0 1598.86 1651.40 153.17 o 1 6 0 511.11 521.35 36.09 o 2 6 0 347.44 357.83 24.15 o 3 6 0 977.39 964.72 61.25 o 4 6 0 655.34 701.96 53.52 o 5 6 0 666.73 664.57 45.77 o 6 6 0 625.41 737.36 84.20 o 7 6 0 311.94 320.33 27.30 o -14 1 1 542.10 625.38 52.47 o -13 1 1 489.67 545.66 25.34 o -12 1 1 850.03 914.08 41.86 o -11 1 1 633.62 759.78 30.29 o -10 1 1 1106.77 1168.98 42.95 o -9 1 1 2873.71 2585.17 215.53 o -8 1 1 4075.81 3875.87 237.34 o -7 1 1 3099.43 3035.00 108.32 o -6 1 1 2005.93 1970.22 63.96 o -5 1 1 5345.82 5196.87 196.61 o -4 1 1 6475.78 6373.87 278.42 o -3 1 1 4443.55 4805.78 155.76 o -2 1 1 8612.89 8252.98 305.14 o -1 1 1 1878.12 1760.80 176.81 o 0 1 1 2261.13 2285.58 65.74 o 1 1 1 16962.50 14779.83 640.28 o 2 1 1 9895.03 8906.00 370.12 o 3 1 1 5902.26 6275.31 241.28 o 4 1 1 7627.25 8015.93 373.07 o 5 1 1 3096.11 3070.80 117.30 o 6 1 1 1337.45 1221.53 42.34 o 7 1 1 3434.86 3414.95 139.79 o 8 1 1 2983.21 2968.34 123.41 o 9 1 1 815.52 834.76 35.11 o 10 1 1 1018.96 1052.43 44.33 o 11 1 1 1759.31 1840.37 79.85 o 12 1 1 1158.81 1193.13 52.17 o 13 1 1 846.60 900.81 54.22 o 14 1 1 661.52 716.74 33.97 o -14 2 1 45.26 65.70 10.51 o -13 2 1 10.07 23.37 13.80 o -12 2 1 1.06 0.96 2.52 o -11 2 1 1.21 4.12 3.32 o -10 2 1 202.28 207.76 12.00 o -9 2 1 88.07 84.84 6.15 o -8 2 1 2.74 3.65 2.06 o -7 2 1 93.08 98.97 5.59 o -6 2 1 54.76 44.74 3.71 o -5 2 1 1090.77 1149.02 34.09 o -4 2 1 457.12 455.56 11.37 o -3 2 1 90.20 109.28 3.30 o -2 2 1 38.25 46.81 1.99 o -1 2 1 105.35 117.35 3.35 o 0 2 1 619.55 636.07 13.44 o 1 2 1 45.67 47.00 1.54 o 2 2 1 132.37 148.74 3.59 o 3 2 1 231.07 259.53 6.69 o 4 2 1 120.18 110.73 4.51 o 5 2 1 63.33 72.04 4.17 o 6 2 1 596.71 589.62 17.38 o 7 2 1 102.19 133.06 8.22 o 8 2 1 118.97 127.64 6.50 o 9 2 1 13.63 18.69 4.15 o 10 2 1 189.27 186.20 9.80 o 11 2 1 61.45 64.42 8.54 o 12 2 1 3.60 3.47 3.55 o 13 2 1 3.20 3.90 4.09 o 14 2 1 72.96 82.70 8.63 o -13 3 1 1015.44 1047.29 54.25 o -12 3 1 1281.78 1306.89 53.89 o -11 3 1 1242.65 1267.01 48.18 o -10 3 1 529.55 530.47 20.90 o -9 3 1 1640.04 1747.77 64.61 o -8 3 1 1123.16 1077.21 50.97 o -7 3 1 53.33 65.29 4.71 o -6 3 1 2269.27 2334.27 78.90 o -5 3 1 2576.97 2529.58 77.59 o -4 3 1 1223.60 1192.37 31.95 o -3 3 1 7345.83 7451.94 281.76 o -2 3 1 7287.54 6467.53 505.02 o -1 3 1 4332.47 4222.00 131.60 o 0 3 1 3126.07 3236.82 119.32 o 1 3 1 2374.57 2500.76 79.26 o 2 3 1 3148.84 3289.39 98.85 o 3 3 1 408.58 378.78 8.95 o 4 3 1 527.53 511.35 19.93 o 5 3 1 3228.09 3276.94 116.16 o 6 3 1 3540.35 3556.18 129.81 o 7 3 1 3610.49 3674.90 138.84 o 8 3 1 2770.05 2808.29 105.19 o 9 3 1 1065.20 1065.29 40.11 o 10 3 1 562.46 594.13 24.23 o 11 3 1 545.75 553.72 23.32 o 12 3 1 385.38 395.96 22.26 o 13 3 1 274.25 288.72 16.93 o -12 4 1 15.48 15.71 4.95 o -11 4 1 13.44 7.51 4.11 o -10 4 1 303.88 287.93 15.87 o -9 4 1 128.97 127.93 9.22 o -8 4 1 101.87 96.49 6.40 o -7 4 1 65.31 64.03 5.91 o -6 4 1 211.27 220.34 8.13 o -5 4 1 821.24 848.45 25.19 o -4 4 1 420.66 422.87 11.61 o -3 4 1 2.27 1.88 0.74 o -2 4 1 61.81 55.71 8.14 o -1 4 1 293.23 305.35 17.23 o 0 4 1 472.50 451.83 23.56 o 1 4 1 122.92 134.50 5.80 o 2 4 1 140.91 151.52 6.03 o 3 4 1 178.12 175.03 7.97 o 4 4 1 337.73 333.69 8.95 o 5 4 1 7.15 6.12 1.80 o 6 4 1 467.01 440.16 15.34 o 7 4 1 261.02 240.19 9.73 o 8 4 1 143.94 134.99 8.83 o 9 4 1 72.16 65.71 6.31 o 10 4 1 187.57 175.87 12.21 o 11 4 1 113.68 102.34 9.67 o 12 4 1 0.00 0.49 2.99 o -10 5 1 363.60 289.77 16.48 o -9 5 1 1008.82 788.82 57.69 o -8 5 1 1811.11 1597.92 79.21 o -7 5 1 1772.74 1663.73 80.33 o -6 5 1 668.32 624.61 25.64 o -5 5 1 1283.69 932.04 88.82 o -4 5 1 1320.37 1091.99 124.70 o -3 5 1 340.04 358.60 20.70 o -2 5 1 455.55 475.85 32.18 o -1 5 1 90.77 98.46 13.62 o 0 5 1 476.12 533.10 37.07 o 1 5 1 3256.09 3494.69 344.59 o 2 5 1 2725.46 2852.22 300.22 o 3 5 1 2899.79 2704.31 126.32 o 4 5 1 2491.38 2481.72 121.69 o 5 5 1 417.18 420.89 24.12 o 6 5 1 87.88 67.13 8.52 o 7 5 1 296.88 228.29 18.60 o 8 5 1 455.33 412.18 20.33 o 9 5 1 208.58 185.62 12.01 o 10 5 1 358.69 310.41 25.87 o -7 6 1 11.22 12.53 6.84 o -6 6 1 67.50 71.86 12.65 o -5 6 1 430.95 433.68 32.96 o -4 6 1 415.42 425.32 37.05 o -3 6 1 0.14 1.40 3.82 o -2 6 1 62.12 78.32 15.33 o -1 6 1 75.73 78.63 15.92 o 0 6 1 328.82 333.19 25.66 o 1 6 1 107.40 110.27 11.98 o 2 6 1 0.27 -0.46 3.89 o 3 6 1 13.08 15.24 9.74 o 4 6 1 71.77 65.46 11.67 o 5 6 1 68.02 67.07 10.16 o 6 6 1 168.81 184.67 16.36 o 7 6 1 40.64 42.42 14.20 o -14 0 2 1959.96 2159.44 145.91 o -13 0 2 1181.24 1257.24 81.47 o -12 0 2 1894.68 2005.01 124.24 o -11 0 2 1444.35 1417.12 89.91 o -10 0 2 5.31 7.30 6.35 o -9 0 2 67.27 65.41 8.73 o -8 0 2 1327.21 1268.75 66.89 o -7 0 2 5795.42 5979.74 382.65 o -6 0 2 8057.63 8146.26 556.99 o -5 0 2 4334.80 4451.16 257.88 o -4 0 2 13401.04 13373.96 1011.35 o -3 0 2 8683.39 8993.97 599.91 o -2 0 2 1169.47 1245.63 77.05 o 0 0 2 4277.81 4414.87 243.27 o 1 0 2 164.49 194.46 6.88 o 2 0 2 1279.34 1149.72 48.79 o 3 0 2 7302.49 6605.70 409.39 o 4 0 2 11702.31 10765.41 764.48 o 5 0 2 11978.38 12054.58 894.11 o 6 0 2 7602.57 7490.45 499.54 o 7 0 2 1971.70 1891.73 98.12 o 8 0 2 1449.51 1358.40 70.29 o 9 0 2 800.76 806.28 47.83 o 10 0 2 34.09 42.81 10.48 o 11 0 2 599.47 581.76 37.00 o 12 0 2 1368.38 1396.90 93.18 o 13 0 2 653.25 639.67 45.05 o 14 0 2 1148.62 1240.12 83.98 o -14 1 2 5.27 3.70 4.36 o -13 1 2 181.91 202.62 15.28 o -12 1 2 235.54 254.14 13.91 o -11 1 2 71.14 80.69 7.17 o -10 1 2 35.99 39.84 5.22 o -9 1 2 67.57 60.45 5.32 o -8 1 2 97.86 91.77 5.46 o -7 1 2 1112.82 1067.59 34.27 o -6 1 2 991.07 1031.48 30.02 o -5 1 2 645.39 676.97 19.00 o -4 1 2 385.57 391.04 10.81 o -3 1 2 1840.13 2081.23 79.42 o -2 1 2 1072.94 1185.31 34.30 o -1 1 2 6389.08 6486.45 318.85 o 0 1 2 5.54 7.96 1.12 o 1 1 2 6875.54 6750.26 261.41 o 2 1 2 212.92 202.59 5.31 o 3 1 2 1048.66 992.63 29.45 o 4 1 2 154.31 137.95 5.29 o 5 1 2 91.72 104.11 5.74 o 6 1 2 2.59 1.23 1.16 o 7 1 2 908.88 887.91 31.89 o 8 1 2 237.15 246.00 12.04 o 9 1 2 0.03 0.19 1.70 o 10 1 2 164.83 154.09 13.05 o 11 1 2 70.01 73.74 9.16 o 12 1 2 427.49 435.09 24.52 o 13 1 2 140.17 120.18 19.54 o 14 1 2 39.45 28.52 6.05 o -14 2 2 66.83 71.19 11.13 o -13 2 2 375.19 394.03 21.46 o -12 2 2 332.86 340.75 18.10 o -11 2 2 1658.28 1675.13 64.63 o -10 2 2 3974.93 3897.06 157.44 o -9 2 2 2112.27 2126.20 77.06 o -8 2 2 3176.67 3231.24 118.71 o -7 2 2 3040.48 2924.06 104.84 o -6 2 2 692.33 655.59 19.52 o -5 2 2 1481.26 1404.53 65.99 o -4 2 2 1195.34 1271.62 57.93 o -3 2 2 1164.64 1222.59 40.58 o -2 2 2 7677.58 7865.87 361.00 o -1 2 2 9131.28 9056.28 350.17 o 0 2 2 6281.00 6191.99 237.45 o 1 2 2 5987.33 5941.33 206.12 o 2 2 2 9372.07 9268.52 360.07 o 3 2 2 5749.06 5943.29 228.21 o 4 2 2 586.63 561.87 15.77 o 5 2 2 764.78 750.97 21.72 o 6 2 2 800.40 811.51 25.59 o 7 2 2 715.09 672.96 23.31 o 8 2 2 2713.95 2691.73 96.92 o 9 2 2 4675.67 4414.96 176.64 o 10 2 2 2832.34 2655.34 101.86 o 11 2 2 701.86 704.12 27.10 o 12 2 2 417.95 413.74 19.64 o 13 2 2 452.91 438.32 21.80 o -13 3 2 19.01 11.20 5.03 o -12 3 2 57.06 62.13 8.03 o -11 3 2 90.24 93.14 8.64 o -10 3 2 10.38 8.78 3.97 o -9 3 2 4.97 2.12 1.66 o -8 3 2 12.38 18.01 3.88 o -7 3 2 460.10 468.58 15.65 o -6 3 2 479.26 523.25 24.33 o -5 3 2 62.54 66.41 3.72 o -4 3 2 26.44 31.94 2.38 o -3 3 2 340.46 334.69 10.83 o -2 3 2 758.11 775.13 20.64 o -1 3 2 673.16 724.18 16.86 o 0 3 2 3.27 10.60 1.11 o 1 3 2 706.80 706.13 18.79 o 2 3 2 270.04 258.42 6.22 o 3 3 2 354.50 346.74 8.99 o 4 3 2 39.38 37.38 2.53 o 5 3 2 66.46 70.83 4.23 o 6 3 2 27.76 25.59 3.58 o 7 3 2 187.37 200.22 9.19 o 8 3 2 128.00 126.23 6.54 o 9 3 2 7.26 6.74 3.01 o 10 3 2 9.33 7.33 3.86 o 11 3 2 23.90 23.45 5.37 o 12 3 2 115.57 104.69 11.36 o -11 4 2 611.06 599.52 27.58 o -10 4 2 307.69 298.87 15.68 o -9 4 2 84.70 79.05 8.13 o -8 4 2 586.25 605.72 23.15 o -7 4 2 2019.71 2022.54 72.41 o -6 4 2 1733.85 1790.80 56.96 o -5 4 2 1965.94 2096.15 86.46 o -4 4 2 2521.11 2542.39 97.54 o -3 4 2 1619.12 1526.68 45.65 o -2 4 2 1863.29 1891.83 52.13 o -1 4 2 2597.80 2770.77 103.62 o 0 4 2 899.84 949.50 29.55 o 1 4 2 436.52 455.12 17.40 o 2 4 2 1310.59 1387.76 49.20 o 3 4 2 2035.18 2044.23 77.69 o 4 4 2 2721.33 2818.16 90.49 o 5 4 2 2798.27 2738.34 95.35 o 6 4 2 1850.07 1853.74 63.69 o 7 4 2 753.79 745.43 25.60 o 8 4 2 452.10 432.15 18.17 o 9 4 2 625.95 636.91 25.34 o 10 4 2 324.32 315.87 15.27 o 11 4 2 219.43 197.36 14.71 o -10 5 2 20.06 10.54 4.61 o -9 5 2 0.36 0.44 1.71 o -8 5 2 0.79 0.49 1.65 o -7 5 2 6.37 4.00 2.28 o -6 5 2 30.92 26.99 4.17 o -5 5 2 32.15 28.25 4.33 o -4 5 2 0.89 1.23 1.02 o -3 5 2 114.77 105.61 4.35 o -2 5 2 105.83 97.89 13.56 o -1 5 2 2.52 0.68 2.28 o 0 5 2 9.52 7.90 4.32 o 1 5 2 12.01 17.41 3.27 o 2 5 2 163.16 165.63 9.21 o 3 5 2 0.01 1.17 1.38 o 4 5 2 0.02 0.23 0.75 o 5 5 2 2.00 1.25 0.78 o 6 5 2 47.60 42.81 6.94 o 7 5 2 6.32 4.06 2.27 o 8 5 2 0.73 0.23 1.95 o 9 5 2 8.12 5.44 5.06 o -7 6 2 663.79 758.58 71.63 o -6 6 2 602.24 617.53 49.08 o -5 6 2 307.13 320.11 31.56 o -4 6 2 599.29 590.02 46.04 o -3 6 2 636.17 645.43 42.94 o -2 6 2 442.18 483.86 34.24 o -1 6 2 1121.89 1166.65 73.09 o 0 6 2 897.51 916.09 60.09 o 1 6 2 299.20 324.94 32.15 o 2 6 2 556.11 607.89 47.90 o 3 6 2 785.65 855.43 116.80 o 4 6 2 513.09 532.09 29.91 o 5 6 2 500.24 537.23 51.31 o 6 6 2 431.57 424.98 32.31 o -14 1 3 334.97 345.74 20.99 o -13 1 3 821.76 871.51 63.28 o -12 1 3 884.33 908.59 39.05 o -11 1 3 1323.00 1316.52 50.12 o -10 1 3 2292.89 2217.86 83.92 o -9 1 3 1750.69 1640.09 62.28 o -8 1 3 1059.25 1022.15 33.30 o -7 1 3 1147.23 1145.14 35.20 o -6 1 3 2481.20 2698.74 90.45 o -5 1 3 3677.95 3989.19 157.79 o -4 1 3 4860.53 4840.29 199.54 o -3 1 3 6545.27 6691.74 292.24 o -2 1 3 3704.91 3436.37 126.36 o -1 1 3 3174.29 3354.58 185.10 o 0 1 3 9147.04 9115.39 435.41 o 1 1 3 7520.86 7327.49 294.26 o 2 1 3 1500.18 1497.37 48.29 o 3 1 3 2294.80 2013.86 68.74 o 4 1 3 4397.34 4255.28 170.82 o 5 1 3 1893.81 1818.42 63.71 o 6 1 3 2776.01 2786.03 108.46 o 7 1 3 4252.74 4330.31 188.10 o 8 1 3 1394.62 1319.66 52.15 o 9 1 3 1115.41 1059.18 41.19 o 10 1 3 1813.83 1663.00 68.22 o 11 1 3 798.62 732.85 30.77 o 12 1 3 485.88 472.45 22.32 o 13 1 3 431.05 424.15 25.57 o -13 2 3 12.86 8.85 5.36 o -12 2 3 4.60 3.87 3.26 o -11 2 3 34.72 37.29 5.82 o -10 2 3 25.65 14.99 4.58 o -9 2 3 56.66 52.15 5.87 o -8 2 3 222.81 213.33 8.53 o -7 2 3 50.49 63.15 4.27 o -6 2 3 68.55 61.70 3.49 o -5 2 3 70.28 91.66 5.18 o -4 2 3 599.56 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