#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012314.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_2012314_Fobs loop_ _publ_author_name 'Chen, Hong-Ji' 'Yu, Wen-Juan' 'Chen, Xiao-Ming' 'Zheng, Wen-Jie' _publ_section_title ; Poly[cadmium(II)-\m-4,4'-oxydianiline-N:N'-di-\m-thiocyanato-N:S] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1285 _journal_page_last 1287 _journal_volume 57 _journal_year 2001 _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 93.490 _cell_angle_gamma 90.000 _cell_length_a 9.4410 _cell_length_b 8.0850 _cell_length_c 20.6660 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7821 _[local]_cod_data_source_file gd1168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CD in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.79 _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 6514.23 6053.73 58.03 o 4 0 0 27731.42 25657.43 170.66 o 6 0 0 960.82 919.79 44.87 o 8 0 0 9390.68 8965.33 156.13 o 10 0 0 126.24 132.15 46.48 o 12 0 0 5361.11 5629.64 172.23 o 1 1 0 22004.11 26935.83 103.38 o 3 1 0 24116.68 23638.94 144.61 o 5 1 0 14732.35 14486.64 147.73 o 7 1 0 6706.84 6596.55 124.17 o 9 1 0 3737.09 3595.05 115.99 o 11 1 0 2508.74 2468.77 110.56 o 0 2 0 64902.35 70427.84 206.22 o 2 2 0 1911.94 1782.87 39.48 o 4 2 0 23462.88 22246.78 169.25 o 6 2 0 5799.14 6076.56 108.74 o 8 2 0 5196.28 5636.50 130.62 o 10 2 0 324.80 200.26 60.81 o 1 3 0 19933.85 20333.25 139.70 o 3 3 0 9510.29 9755.45 111.58 o 5 3 0 9298.70 9380.93 130.47 o 7 3 0 5207.99 5175.36 116.56 o 9 3 0 4189.08 3977.19 121.13 o 11 3 0 1516.32 1816.31 103.79 o 0 4 0 27550.61 28551.40 188.98 o 2 4 0 9320.12 8734.32 111.01 o 4 4 0 28668.63 28028.86 219.43 o 6 4 0 3056.07 2950.71 86.24 o 8 4 0 3121.03 3522.85 109.49 o 10 4 0 1392.45 1408.44 89.19 o 1 5 0 5484.09 5380.14 96.57 o 3 5 0 6142.46 5955.07 107.39 o 5 5 0 11316.61 10676.93 158.34 o 7 5 0 4865.21 5461.31 131.42 o 9 5 0 2278.94 2164.63 108.12 o 0 6 0 4841.76 5868.89 113.86 o 2 6 0 3966.86 3915.14 96.26 o 4 6 0 4787.80 5383.19 119.79 o 6 6 0 3858.91 4095.80 117.61 o 8 6 0 1817.25 1986.40 93.79 o 1 7 0 5426.40 5217.54 118.72 o 3 7 0 2911.57 2808.86 95.43 o 5 7 0 5427.56 5330.65 131.15 o 7 7 0 898.93 839.19 73.51 o 0 8 0 3401.83 3835.75 114.63 o 2 8 0 6426.59 6566.12 144.96 o 4 8 0 600.94 573.76 58.92 o 6 8 0 4334.92 4830.85 140.86 o 1 9 0 3313.14 3377.61 122.19 o 3 9 0 1042.54 1054.33 82.97 o 5 9 0 1749.97 1785.27 94.87 o 0 10 0 315.63 308.36 61.35 o 2 10 0 2043.72 2403.21 108.66 o -11 1 1 7.69 30.27 42.70 o -9 1 1 107.58 57.29 47.83 o -7 1 1 10.59 22.97 32.97 o -5 1 1 532.71 551.36 32.43 o -3 1 1 8700.03 8789.87 88.62 o -1 1 1 4383.79 4282.84 42.28 o 1 1 1 1513.60 1637.09 27.05 o 3 1 1 40.10 75.40 14.86 o 5 1 1 190.87 187.29 24.59 o 7 1 1 322.67 339.71 42.16 o 9 1 1 612.07 671.60 68.11 o 11 1 1 84.48 168.09 45.67 o -10 2 1 228.08 219.44 52.97 o -8 2 1 336.80 275.93 45.94 o -6 2 1 523.54 539.45 42.16 o -4 2 1 2189.13 2288.47 56.78 o -2 2 1 487.97 552.74 24.87 o 0 2 1 3080.14 3607.87 38.02 o 2 2 1 5656.70 5588.57 68.23 o 4 2 1 929.33 917.67 38.92 o 6 2 1 253.21 248.90 30.54 o 8 2 1 257.31 184.58 49.19 o 10 2 1 25.53 61.62 33.78 o -11 3 1 216.30 238.36 56.21 o -9 3 1 52.97 70.26 45.67 o -7 3 1 7.97 57.29 41.35 o -5 3 1 9482.11 9552.05 129.66 o -3 3 1 1223.45 1267.52 44.33 o -1 3 1 6844.54 6809.30 81.23 o 1 3 1 5721.02 6231.89 78.77 o 3 3 1 1.63 -11.08 22.16 o 5 3 1 1560.50 1430.24 56.50 o 7 3 1 3726.34 3609.05 103.02 o 9 3 1 55.13 64.86 41.62 o 11 3 1 108.35 200.79 58.10 o -10 4 1 123.76 66.48 51.89 o -8 4 1 158.53 250.52 41.08 o -6 4 1 26.19 30.27 33.24 o -4 4 1 1530.57 1429.70 56.77 o -2 4 1 5.19 24.05 17.84 o 0 4 1 258.78 326.59 19.21 o 2 4 1 96.18 134.85 20.54 o 4 4 1 0.00 1.62 29.46 o 6 4 1 129.61 159.45 34.86 o 8 4 1 24.97 45.94 45.94 o 10 4 1 148.88 170.80 48.10 o -9 5 1 1665.46 1494.71 96.76 o -7 5 1 217.41 150.53 47.02 o -5 5 1 36.46 55.94 32.16 o -3 5 1 5385.95 5460.71 103.86 o -1 5 1 2927.78 2849.31 70.84 o 1 5 1 6048.19 6471.46 104.43 o 3 5 1 1519.86 1365.06 57.85 o 5 5 1 1526.56 1614.78 69.47 o 7 5 1 267.38 220.53 53.78 o 9 5 1 1270.54 1249.77 90.00 o -8 6 1 270.34 227.28 61.35 o -6 6 1 326.03 348.36 55.40 o -4 6 1 2301.90 2353.74 81.64 o -2 6 1 220.01 175.39 36.48 o 0 6 1 302.56 338.96 47.70 o 2 6 1 36.36 26.48 32.16 o 4 6 1 21.29 27.29 38.92 o 6 6 1 2456.19 2240.16 91.10 o 8 6 1 51.92 61.35 45.40 o -7 7 1 7.80 6.76 43.24 o -5 7 1 788.47 858.64 62.43 o -3 7 1 327.23 265.12 49.46 o -1 7 1 1934.83 2140.87 78.66 o 1 7 1 2739.48 2587.97 89.21 o 3 7 1 1449.63 1419.85 67.84 o 5 7 1 77.14 8.65 49.73 o 7 7 1 95.23 34.05 52.16 o -6 8 1 165.95 251.06 43.51 o -4 8 1 2.31 -49.18 49.18 o -2 8 1 7.97 20.00 43.24 o 0 8 1 294.70 296.53 32.49 o 2 8 1 189.74 212.69 50.81 o 4 8 1 5.78 -51.62 51.62 o 6 8 1 836.31 856.75 77.84 o -5 9 1 183.81 207.28 55.40 o -3 9 1 653.52 576.47 65.40 o -1 9 1 56.01 79.72 47.29 o 1 9 1 329.31 259.44 62.97 o 3 9 1 184.95 157.28 61.89 o 5 9 1 261.08 279.98 60.27 o -2 10 1 126.66 225.66 64.86 o 0 10 1 2.11 -1.89 34.01 o 2 10 1 218.61 183.23 72.70 o -12 0 2 1806.50 1976.36 104.60 o -10 0 2 464.07 594.03 57.02 o -8 0 2 6065.30 5828.79 127.39 o -6 0 2 2914.19 3161.85 80.84 o -4 0 2 20803.41 20743.10 154.05 o -2 0 2 26469.08 26947.34 126.71 o 2 0 2 3177.51 3170.26 45.47 o 4 0 2 22439.83 21726.26 160.34 o 6 0 2 2601.05 2518.72 72.19 o 8 0 2 8025.32 7938.52 150.42 o 10 0 2 621.19 675.38 63.78 o -11 1 2 2825.51 2731.87 113.54 o -9 1 2 292.34 368.35 48.38 o -7 1 2 12306.71 11953.62 162.99 o -5 1 2 2536.30 2232.55 59.75 o -3 1 2 80723.82 77768.52 266.78 o -1 1 2 55885.22 56519.88 161.81 o 1 1 2 17773.56 17067.34 88.44 o 3 1 2 7362.30 7340.36 84.78 o 5 1 2 18116.16 16996.49 161.38 o 7 1 2 479.19 490.53 45.40 o 9 1 2 9598.73 9715.05 181.54 o 11 1 2 1806.49 2019.36 108.12 o -10 2 2 1446.39 1433.33 72.71 o -8 2 2 11271.61 10958.22 174.29 o -6 2 2 4877.37 5103.86 101.96 o -4 2 2 31064.14 30487.07 198.65 o -2 2 2 3740.28 3901.68 57.63 o 0 2 2 52721.14 50954.64 128.64 o 2 2 2 5993.30 5607.49 69.86 o 4 2 2 49176.85 47285.99 250.48 o 6 2 2 5070.83 4748.30 97.91 o 8 2 2 15997.11 15341.09 209.33 o 10 2 2 666.02 603.77 75.40 o -11 3 2 1349.09 1198.15 98.92 o -9 3 2 171.24 161.88 44.59 o -7 3 2 14891.41 14158.64 188.48 o -5 3 2 4540.93 4321.88 89.79 o -3 3 2 21239.65 21016.13 164.28 o -1 3 2 19032.07 18893.79 136.92 o 1 3 2 30058.19 29108.59 169.76 o 3 3 2 10227.19 9805.21 113.49 o 5 3 2 18851.10 17247.55 177.58 o 7 3 2 1514.47 1422.04 67.30 o 9 3 2 3471.29 3597.55 118.95 o 11 3 2 570.35 486.20 67.83 o -10 4 2 1349.95 1453.30 89.73 o -8 4 2 2775.99 2755.23 100.02 o -6 4 2 2632.82 2551.24 83.00 o -4 4 2 7368.48 6729.99 109.86 o -2 4 2 5536.93 5497.03 89.55 o 0 4 2 17158.92 17275.54 213.76 o 2 4 2 15183.11 15053.35 146.65 o 4 4 2 10661.49 9944.54 132.39 o 6 4 2 1440.30 1522.05 65.14 o 8 4 2 4508.86 4586.03 127.35 o 10 4 2 1207.63 1253.00 83.25 o -9 5 2 1799.12 1710.96 90.28 o -7 5 2 6673.23 6341.76 144.97 o -5 5 2 4803.86 4605.61 106.55 o -3 5 2 3147.08 2917.14 77.06 o -1 5 2 11396.10 12005.94 144.87 o 1 5 2 11203.00 10868.20 137.28 o 3 5 2 7657.12 7687.30 123.65 o 5 5 2 8452.05 7992.89 139.88 o 7 5 2 3140.63 3351.20 108.68 o 9 5 2 2431.35 2478.22 107.58 o -8 6 2 3162.99 3072.08 118.68 o -6 6 2 7325.38 7175.55 150.66 o -4 6 2 3849.78 3786.98 100.31 o -2 6 2 5627.06 5944.85 115.76 o 0 6 2 3597.35 3418.44 100.45 o 2 6 2 10427.72 10608.31 152.11 o 4 6 2 10665.44 10609.66 163.19 o 6 6 2 5885.42 5514.91 134.40 o 8 6 2 1501.44 1517.93 91.09 o -7 7 2 937.91 968.92 74.86 o -5 7 2 2704.19 2745.45 101.64 o -3 7 2 3926.06 4152.17 108.15 o -1 7 2 7622.80 6921.91 140.13 o 1 7 2 4605.21 4521.47 115.46 o 3 7 2 5968.97 6072.02 134.41 o 5 7 2 2046.44 1965.13 91.36 o 7 7 2 1303.68 1289.24 76.49 o -6 8 2 1615.62 1705.52 96.49 o -4 8 2 471.97 528.62 56.48 o -2 8 2 7073.21 7861.04 160.93 o 0 8 2 2839.98 2788.26 69.27 o 2 8 2 2070.46 2204.90 95.96 o 4 8 2 1218.53 1164.63 74.60 o 6 8 2 2035.94 1906.42 98.12 o -5 9 2 3364.05 3490.00 127.60 o -3 9 2 1063.72 1060.55 81.62 o -1 9 2 1923.46 2035.89 101.63 o 1 9 2 367.31 407.81 61.89 o 3 9 2 4134.55 4582.31 134.64 o 5 9 2 1282.22 1198.41 82.98 o -2 10 2 5164.54 5195.34 154.66 o 0 10 2 767.18 718.74 63.19 o 2 10 2 1913.80 1885.57 103.79 o -11 1 3 13.70 33.78 59.45 o -9 1 3 366.52 337.82 42.16 o -7 1 3 0.20 35.67 39.73 o -5 1 3 149.63 239.98 32.43 o -3 1 3 1833.13 1666.71 42.45 o -1 1 3 4920.15 5678.84 55.00 o 1 1 3 727.28 793.99 22.44 o 3 1 3 1749.31 2038.67 46.51 o 5 1 3 30.43 83.24 21.08 o 7 1 3 585.20 560.80 44.59 o 9 1 3 103.07 88.91 52.43 o 11 1 3 1.56 42.97 41.08 o -10 2 3 85.04 101.34 44.05 o -8 2 3 2374.08 2645.69 90.83 o -6 2 3 457.93 403.50 41.08 o -4 2 3 846.78 989.55 39.73 o -2 2 3 222.57 187.29 17.03 o 0 2 3 8779.11 9711.16 315.76 o 2 2 3 4802.95 4890.98 67.39 o 4 2 3 9605.11 11328.87 124.30 o 6 2 3 3.80 -11.35 23.78 o 8 2 3 286.14 268.63 47.29 o 10 2 3 112.73 69.72 49.46 o -11 3 3 88.43 138.64 49.45 o -9 3 3 1.85 27.56 40.00 o -7 3 3 61.00 67.02 37.83 o -5 3 3 2075.98 1942.39 61.10 o -3 3 3 191.79 233.77 26.48 o -1 3 3 682.29 806.28 30.81 o 1 3 3 5013.27 5376.37 75.23 o 3 3 3 1815.77 2112.24 57.31 o 5 3 3 1616.10 1636.50 61.09 o 7 3 3 795.34 738.65 58.92 o 9 3 3 533.34 433.23 56.21 o 11 3 3 9.02 106.48 38.10 o -10 4 3 113.57 158.36 49.73 o -8 4 3 2802.15 2971.50 99.21 o -6 4 3 3495.24 3352.94 96.79 o -4 4 3 1138.10 912.52 48.11 o -2 4 3 2689.03 2855.32 67.60 o 0 4 3 2526.82 2420.94 42.83 o 2 4 3 3490.08 3780.63 75.18 o 4 4 3 4467.58 4459.37 91.68 o 6 4 3 1349.33 1403.10 61.90 o 8 4 3 372.00 411.33 47.29 o 10 4 3 705.95 743.22 69.73 o -9 5 3 367.97 290.52 64.59 o -7 5 3 25.25 30.27 45.40 o -5 5 3 1997.71 1977.92 70.01 o -3 5 3 106.68 116.21 24.59 o -1 5 3 328.91 402.42 34.32 o 1 5 3 10.43 21.62 25.13 o 3 5 3 1568.13 1470.49 58.66 o 5 5 3 627.87 589.72 48.92 o 7 5 3 173.61 227.82 33.24 o 9 5 3 998.74 1058.11 74.87 o -8 6 3 805.42 868.91 74.32 o -6 6 3 399.16 328.90 47.84 o -4 6 3 1172.36 1126.82 61.90 o -2 6 3 1207.48 1129.01 59.19 o 0 6 3 1687.82 1581.37 45.77 o 2 6 3 466.56 420.80 43.51 o 4 6 3 43.90 9.19 33.24 o 6 6 3 1043.88 1171.38 71.89 o 8 6 3 520.89 507.27 58.65 o -7 7 3 377.11 338.90 63.24 o -5 7 3 560.45 546.47 56.75 o -3 7 3 15.62 97.02 27.56 o -1 7 3 479.70 564.84 44.05 o 1 7 3 337.05 380.52 50.81 o 3 7 3 300.02 307.01 44.59 o 5 7 3 2342.23 2384.45 96.50 o 7 7 3 33.67 -7.03 53.78 o -6 8 3 334.54 380.79 58.10 o -4 8 3 305.91 273.77 48.92 o -2 8 3 839.73 918.11 67.03 o 0 8 3 652.47 716.59 68.65 o 2 8 3 95.89 58.37 47.02 o 4 8 3 664.34 615.66 60.81 o 6 8 3 1017.41 1150.28 88.38 o -5 9 3 174.93 261.87 60.00 o -3 9 3 33.54 78.91 38.10 o -1 9 3 128.44 93.78 56.75 o 1 9 3 169.38 168.36 43.78 o 3 9 3 28.02 -7.03 51.08 o 5 9 3 266.13 260.52 62.70 o -2 10 3 41.41 11.62 58.64 o 0 10 3 1.71 -31.73 39.51 o 2 10 3 252.20 331.33 53.51 o -12 0 4 429.85 494.57 73.51 o -10 0 4 1141.69 1208.68 78.38 o -8 0 4 6198.05 5988.96 125.77 o -6 0 4 5587.63 5015.94 100.09 o -4 0 4 47415.66 50888.00 249.29 o -2 0 4 59825.27 63197.74 215.43 o 0 0 4 30261.47 31621.13 388.61 o 2 0 4 7776.54 7745.57 78.05 o 4 0 4 11488.20 12758.36 128.44 o 6 0 4 4544.14 4910.25 100.61 o 8 0 4 17010.05 16193.70 214.51 o 10 0 4 2242.26 2341.42 109.20 o -11 1 4 4384.72 4265.27 146.81 o -9 1 4 39.26 86.48 39.73 o -7 1 4 15318.75 16305.86 196.37 o -5 1 4 5094.17 5241.21 91.70 o -3 1 4 44740.32 45738.18 213.76 o -1 1 4 2231.48 2645.32 41.66 o 1 1 4 89875.94 84281.25 233.28 o 3 1 4 10254.12 10431.75 105.69 o 5 1 4 25174.75 24181.31 200.12 o 7 1 4 3736.02 3774.09 98.69 o 9 1 4 7063.33 7319.40 161.20 o 11 1 4 52.68 -59.18 64.59 o -10 2 4 1339.73 1363.31 89.73 o -8 2 4 6764.61 6722.76 141.46 o -6 2 4 8271.70 8075.10 128.54 o -4 2 4 14114.62 13451.12 135.53 o -2 2 4 15166.93 13724.20 113.47 o 0 2 4 26.05 107.22 30.94 o 2 2 4 21228.79 22405.66 146.00 o 4 2 4 12219.91 10740.91 124.36 o 6 2 4 6647.46 6331.65 119.03 o 8 2 4 5762.97 5758.21 133.87 o 10 2 4 1617.98 1771.21 97.85 o -11 3 4 2134.12 2146.19 115.42 o -9 3 4 1260.16 1241.41 70.54 o -7 3 4 7272.82 7346.26 139.04 o -5 3 4 567.33 551.89 37.84 o -3 3 4 26365.30 25835.31 185.62 o -1 3 4 23141.45 23894.70 160.94 o 1 3 4 39310.54 38383.64 205.25 o 3 3 4 4963.21 4688.17 83.05 o 5 3 4 13794.84 12027.65 153.03 o 7 3 4 3566.54 3323.41 98.14 o 9 3 4 3315.45 3354.43 119.76 o 11 3 4 574.77 652.13 78.65 o -10 4 4 1304.97 1398.43 84.06 o -8 4 4 3973.73 3902.25 121.94 o -6 4 4 3568.64 3327.81 92.47 o -4 4 4 13520.08 13244.25 156.01 o -2 4 4 22036.38 21622.05 179.40 o 0 4 4 16523.82 16079.91 105.26 o 2 4 4 23712.87 24005.04 191.40 o 4 4 4 10396.20 10083.18 135.89 o 6 4 4 2715.65 2845.64 87.59 o 8 4 4 3282.58 3271.19 106.52 o 10 4 4 2390.31 2192.20 114.61 o -9 5 4 2183.44 2096.76 105.15 o -7 5 4 5876.78 5512.51 135.49 o -5 5 4 628.09 654.05 47.30 o -3 5 4 9815.92 9481.01 138.58 o -1 5 4 7693.79 8003.28 118.52 o 1 5 4 15609.13 15043.87 165.83 o 3 5 4 8066.20 7664.79 125.55 o 5 5 4 9860.70 9621.08 151.00 o 7 5 4 2410.42 2580.20 94.88 o 9 5 4 1209.90 1202.73 82.16 o -8 6 4 2542.11 2493.39 108.94 o -6 6 4 1066.89 1115.71 68.38 o -4 6 4 3235.38 3220.79 94.63 o -2 6 4 5853.31 6060.17 117.65 o 0 6 4 4799.69 4789.05 74.38 o 2 6 4 7828.93 7628.30 134.19 o 4 6 4 2715.86 2480.36 85.97 o 6 6 4 3642.22 3660.92 111.93 o 8 6 4 1568.76 1463.88 87.30 o -7 7 4 523.05 509.98 65.94 o -5 7 4 4386.04 4215.48 125.73 o -3 7 4 3370.49 2931.20 99.22 o -1 7 4 5491.44 5430.34 123.05 o 1 7 4 3337.83 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