#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015147.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_2015147_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; catena-Poly[[bis[\m-2,4-dichloro-6-(2-pyridylmethyliminomethyl)phenolato]dicadmium(II)]-di-\m-thiocyanato] ; _journal_coeditor_code GA1113 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m532 _journal_page_last m534 _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 111.903 _cell_angle_gamma 90.000 _cell_length_a 13.1311 _cell_length_b 7.8295 _cell_length_c 16.9114 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ga1113Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.82 _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 37844.83 33774.61 691.94 o 2 0 0 2132.53 2377.58 32.75 o 3 0 0 2294.56 2331.71 34.10 o 4 0 0 1080.37 1074.79 20.42 o 5 0 0 6832.84 7059.78 94.74 o 6 0 0 1008.71 958.85 21.58 o 7 0 0 10206.10 10455.17 139.37 o 8 0 0 8543.37 8638.42 119.79 o 9 0 0 15066.78 15321.43 201.66 o 10 0 0 824.23 781.14 32.69 o 11 0 0 112.62 92.97 11.78 o 12 0 0 22.97 21.82 8.12 o 1 1 0 414.93 415.68 8.25 o 2 1 0 22598.41 23678.26 204.38 o 3 1 0 18847.30 19327.69 167.67 o 4 1 0 1497.78 1540.53 18.54 o 5 1 0 5361.70 5308.22 52.25 o 6 1 0 11567.09 11870.56 119.74 o 7 1 0 4582.25 4531.24 53.19 o 8 1 0 370.42 308.87 10.65 o 9 1 0 230.39 225.00 10.16 o 10 1 0 2116.07 2061.61 34.62 o 11 1 0 4288.32 4180.20 50.56 o 12 1 0 1748.70 1668.22 39.63 o 13 1 0 271.06 258.89 18.21 o 14 1 0 570.55 650.14 33.76 o 0 2 0 9358.42 9640.31 121.06 o 1 2 0 2677.58 2957.52 29.19 o 2 2 0 17.34 12.48 1.47 o 3 2 0 1156.55 1222.59 14.95 o 4 2 0 26.24 14.97 3.21 o 5 2 0 3245.65 3418.53 36.33 o 6 2 0 449.57 401.32 10.12 o 7 2 0 1070.23 1099.80 18.00 o 8 2 0 3174.42 3120.42 64.85 o 9 2 0 5995.71 5971.53 99.06 o 10 2 0 203.16 173.88 11.98 o 11 2 0 399.44 474.54 18.14 o 12 2 0 129.92 120.02 11.74 o 13 2 0 197.18 210.87 17.95 o 14 2 0 208.78 225.13 24.76 o 15 2 0 21.78 46.64 16.00 o 1 3 0 56.77 69.38 3.72 o 2 3 0 2995.02 3108.60 32.45 o 3 3 0 1198.70 1241.88 18.76 o 4 3 0 49.76 64.45 6.18 o 5 3 0 234.03 213.83 6.36 o 6 3 0 134.85 133.84 6.13 o 7 3 0 0.10 8.68 4.31 o 8 3 0 208.72 185.23 11.79 o 9 3 0 3.20 5.28 5.29 o 10 3 0 0.72 1.39 6.08 o 11 3 0 10.65 13.76 6.72 o 12 3 0 0.56 -1.70 5.97 o 13 3 0 22.96 28.66 10.07 o 14 3 0 15.15 12.40 13.60 o 15 3 0 6.54 5.03 13.11 o 0 4 0 1508.72 1529.82 53.13 o 1 4 0 1159.73 1141.00 16.73 o 2 4 0 1518.74 1578.32 20.80 o 3 4 0 1877.38 2005.32 24.71 o 4 4 0 164.74 165.59 10.58 o 5 4 0 215.75 243.15 9.39 o 6 4 0 16.60 13.47 4.89 o 7 4 0 3115.96 2950.29 103.51 o 8 4 0 462.19 475.14 30.44 o 9 4 0 483.27 473.04 18.12 o 10 4 0 177.95 203.15 14.32 o 11 4 0 102.91 107.60 11.92 o 12 4 0 6.90 16.45 9.63 o 13 4 0 56.13 69.73 13.29 o 14 4 0 0.10 3.05 12.89 o 1 5 0 3104.00 3249.78 37.58 o 2 5 0 3519.50 3474.86 39.57 o 3 5 0 1434.00 1350.24 32.26 o 4 5 0 2137.70 1969.46 69.48 o 5 5 0 2055.09 2098.40 39.98 o 6 5 0 1012.03 941.38 26.68 o 7 5 0 1467.05 1418.68 31.48 o 8 5 0 97.53 97.85 10.51 o 9 5 0 467.54 395.40 18.00 o 10 5 0 667.16 703.43 25.35 o 11 5 0 372.13 327.82 18.89 o 12 5 0 408.11 420.18 25.60 o 13 5 0 248.14 279.60 23.47 o 0 6 0 6402.47 6684.49 102.53 o 1 6 0 3861.97 3964.12 51.03 o 2 6 0 2048.51 2044.46 42.74 o 3 6 0 15.79 15.21 5.55 o 4 6 0 15.74 15.27 5.70 o 5 6 0 11.96 6.26 5.59 o 6 6 0 506.21 478.61 18.58 o 7 6 0 2005.53 1986.19 40.70 o 8 6 0 1365.30 1367.39 33.86 o 9 6 0 2035.64 1977.02 42.88 o 10 6 0 553.23 616.29 23.97 o 11 6 0 18.25 26.34 8.97 o 12 6 0 109.75 110.21 16.87 o 1 7 0 1383.47 1321.69 44.33 o 2 7 0 2680.20 2582.40 46.02 o 3 7 0 2426.98 2429.88 44.99 o 4 7 0 1348.18 1243.59 30.78 o 5 7 0 834.28 865.70 25.80 o 6 7 0 784.35 802.75 25.65 o 7 7 0 492.01 484.54 20.79 o 8 7 0 9.68 6.87 6.93 o 9 7 0 364.90 331.64 24.25 o 10 7 0 473.06 526.59 23.58 o 11 7 0 310.24 328.31 26.22 o 0 8 0 792.73 816.48 52.50 o 1 8 0 483.90 536.73 30.05 o 2 8 0 247.65 224.59 17.85 o 3 8 0 58.10 67.23 11.94 o 4 8 0 1.50 0.10 7.04 o 5 8 0 71.96 65.53 10.67 o 6 8 0 189.90 222.47 16.96 o 7 8 0 257.88 254.64 18.49 o 8 8 0 309.26 308.59 20.43 o 9 8 0 351.56 358.12 22.02 o 1 9 0 18.66 12.08 12.16 o 2 9 0 3.50 -10.30 9.91 o 3 9 0 43.34 50.21 14.56 o 4 9 0 22.35 14.84 9.45 o 5 9 0 6.07 7.72 8.82 o 6 9 0 19.70 21.08 9.84 o 7 9 0 0.98 0.20 8.93 o 0 10 0 1.20 14.01 18.65 o 1 10 0 1.19 1.39 11.50 o 2 10 0 0.02 2.43 15.56 o -15 1 1 187.43 227.60 34.65 o -14 1 1 113.63 126.55 18.92 o -13 1 1 4.65 3.91 9.89 o -12 1 1 47.42 43.65 7.29 o -11 1 1 209.80 232.40 10.54 o -10 1 1 9.68 2.60 3.80 o -9 1 1 225.85 239.21 10.27 o -8 1 1 1524.25 1489.67 22.09 o -7 1 1 4395.64 4403.06 46.92 o -6 1 1 6416.39 6385.72 62.46 o -5 1 1 853.21 783.29 12.29 o -4 1 1 1461.67 1589.25 18.69 o -3 1 1 112.40 118.71 4.90 o -2 1 1 205.50 261.89 5.51 o -1 1 1 6157.73 6775.31 60.15 o 0 1 1 17025.74 17574.00 153.17 o 1 1 1 13328.06 13369.23 142.51 o 2 1 1 1755.10 1760.36 18.42 o 3 1 1 1934.81 2006.86 21.69 o 4 1 1 583.46 642.70 11.50 o 5 1 1 257.04 250.03 6.96 o 6 1 1 1045.20 950.13 15.56 o 7 1 1 877.24 948.27 16.50 o 8 1 1 1410.64 1423.72 22.66 o 9 1 1 52.32 63.70 6.48 o 10 1 1 617.53 586.69 16.42 o 11 1 1 441.24 439.96 17.18 o 12 1 1 193.31 205.61 14.12 o 13 1 1 40.45 49.30 9.01 o -15 2 1 5.16 -10.92 11.73 o -14 2 1 253.30 289.20 40.77 o -13 2 1 1874.75 1973.99 61.20 o -12 2 1 1995.40 1987.82 46.81 o -11 2 1 1263.96 1166.79 27.91 o -10 2 1 114.38 116.26 8.71 o -9 2 1 2453.42 2440.85 32.48 o -8 2 1 17.04 31.76 6.40 o -7 2 1 184.05 180.00 6.90 o -6 2 1 10566.24 11398.67 105.40 o -5 2 1 14673.87 15637.80 152.50 o -4 2 1 16343.03 15973.70 141.33 o -3 2 1 1746.22 1769.81 21.93 o -2 2 1 16.02 42.86 3.56 o -1 2 1 187.13 232.73 5.19 o 0 2 1 26039.18 27811.88 238.78 o 1 2 1 4428.91 4367.15 41.26 o 2 2 1 1286.72 1247.29 19.79 o 3 2 1 15108.29 15654.17 138.22 o 4 2 1 14988.28 14826.25 131.96 o 5 2 1 9460.53 9506.42 88.37 o 6 2 1 1601.16 1656.55 22.17 o 7 2 1 3019.73 3047.98 35.87 o 8 2 1 387.44 346.86 13.79 o 9 2 1 718.45 747.35 23.47 o 10 2 1 1685.53 1659.52 34.53 o 11 2 1 1159.85 1121.95 28.68 o 12 2 1 1384.17 1426.10 33.97 o 13 2 1 1078.18 1099.11 37.07 o 14 2 1 330.01 317.47 22.14 o 15 2 1 7.35 17.25 20.64 o -15 3 1 627.60 683.73 39.98 o -14 3 1 669.85 674.67 37.41 o -13 3 1 378.54 370.14 22.41 o -12 3 1 55.34 48.69 12.66 o -11 3 1 255.86 276.04 15.21 o -10 3 1 881.27 846.52 23.76 o -9 3 1 1019.37 1039.04 25.29 o -8 3 1 4964.24 4994.58 60.66 o -7 3 1 13632.73 13364.80 206.77 o -6 3 1 11238.75 11213.88 104.68 o -5 3 1 2066.28 2126.73 25.77 o -4 3 1 930.65 979.12 14.46 o -3 3 1 3135.03 3266.60 34.46 o -2 3 1 1468.45 1266.28 16.52 o -1 3 1 12296.91 12442.70 121.77 o 0 3 1 9126.64 9849.28 89.45 o 1 3 1 18305.83 18701.20 164.02 o 2 3 1 19307.02 19547.80 171.56 o 3 3 1 9348.33 9738.42 99.11 o 4 3 1 695.75 665.23 18.89 o 5 3 1 689.84 689.79 11.52 o 6 3 1 7753.23 7852.34 85.34 o 7 3 1 3162.55 3152.58 49.05 o 8 3 1 5671.56 5592.02 77.17 o 9 3 1 1634.58 1594.64 40.26 o 10 3 1 1978.73 1923.70 39.19 o 11 3 1 976.24 974.99 27.57 o 12 3 1 237.38 252.50 16.60 o 13 3 1 358.29 345.32 22.78 o 14 3 1 189.45 186.00 28.58 o -14 4 1 283.15 292.35 40.99 o -13 4 1 686.97 738.22 30.69 o -12 4 1 628.42 626.56 32.60 o -11 4 1 1045.14 1148.17 38.75 o -10 4 1 959.97 947.05 26.24 o -9 4 1 2572.80 2495.10 56.54 o -8 4 1 75.51 72.41 8.43 o -7 4 1 192.46 199.34 11.82 o -6 4 1 1250.69 1306.75 22.90 o -5 4 1 6904.83 6764.10 67.39 o -4 4 1 12861.17 12587.89 128.44 o -3 4 1 6580.83 6950.53 67.70 o -2 4 1 9933.83 10387.72 96.56 o -1 4 1 3233.35 3204.31 35.23 o 0 4 1 2823.01 2746.83 31.21 o 1 4 1 1003.34 1028.28 15.52 o 2 4 1 922.64 1008.38 18.25 o 3 4 1 7763.17 7750.82 74.09 o 4 4 1 11202.82 11286.34 116.55 o 5 4 1 8124.80 7787.12 97.33 o 6 4 1 1201.21 1191.19 32.10 o 7 4 1 265.79 243.78 13.07 o 8 4 1 35.83 32.33 6.84 o 9 4 1 0.36 5.23 5.49 o 10 4 1 601.69 573.09 20.98 o 11 4 1 594.25 601.96 22.50 o 12 4 1 1273.28 1215.66 33.33 o 13 4 1 1215.89 1239.65 54.26 o 14 4 1 282.21 263.63 22.99 o -13 5 1 215.40 245.74 21.99 o -12 5 1 15.00 21.06 10.50 o -11 5 1 56.85 64.06 10.39 o -10 5 1 99.29 107.05 11.78 o -9 5 1 239.04 246.09 15.16 o -8 5 1 714.17 702.11 22.18 o -7 5 1 1912.21 1906.24 37.35 o -6 5 1 778.90 717.59 20.65 o -5 5 1 101.57 114.51 10.12 o -4 5 1 141.40 136.59 9.63 o -3 5 1 2259.84 2331.99 29.74 o -2 5 1 1217.31 1243.10 19.56 o -1 5 1 573.21 526.77 12.13 o 0 5 1 1269.23 1350.32 20.32 o 1 5 1 3650.61 3596.13 49.85 o 2 5 1 4321.88 4372.17 52.92 o 3 5 1 1280.90 1239.12 41.35 o 4 5 1 3.12 3.48 4.48 o 5 5 1 0.20 6.76 4.87 o 6 5 1 466.07 441.81 17.02 o 7 5 1 217.30 215.59 19.87 o 8 5 1 533.99 494.63 19.21 o 9 5 1 743.34 692.09 33.40 o 10 5 1 772.36 771.29 25.71 o 11 5 1 268.56 311.64 19.49 o 12 5 1 0.93 5.20 8.14 o 13 5 1 129.82 159.58 19.75 o -13 6 1 5.64 -0.66 18.43 o -12 6 1 2.69 8.56 10.14 o -11 6 1 0.28 2.41 8.69 o -10 6 1 85.62 114.68 12.80 o -9 6 1 185.38 187.61 14.93 o -8 6 1 1.09 -1.53 6.29 o -7 6 1 9.59 12.38 6.70 o -6 6 1 8.02 9.66 8.34 o -5 6 1 60.79 72.54 9.20 o -4 6 1 231.86 223.63 13.06 o -3 6 1 123.31 135.14 8.81 o -2 6 1 33.28 18.24 5.11 o -1 6 1 304.68 299.42 13.13 o 0 6 1 61.07 70.57 6.52 o 1 6 1 258.26 240.21 10.59 o 2 6 1 90.17 97.88 12.78 o 3 6 1 0.16 0.73 4.60 o 4 6 1 272.88 256.56 14.30 o 5 6 1 99.69 93.45 10.27 o 6 6 1 0.21 -7.46 4.98 o 7 6 1 3.82 9.49 7.47 o 8 6 1 58.04 60.60 10.14 o 9 6 1 5.93 14.02 7.60 o 10 6 1 53.96 64.18 10.90 o 11 6 1 6.15 -5.02 7.33 o 12 6 1 0.66 -9.84 9.89 o -11 7 1 4.22 0.11 15.77 o -10 7 1 0.15 4.67 8.43 o -9 7 1 0.99 6.36 7.48 o -8 7 1 127.02 113.71 13.87 o -7 7 1 54.05 55.05 9.80 o -6 7 1 61.01 70.83 10.15 o -5 7 1 1.42 -1.01 6.50 o -4 7 1 379.70 349.72 19.46 o -3 7 1 567.03 509.06 19.54 o -2 7 1 16.18 15.21 7.24 o -1 7 1 40.22 51.74 8.13 o 0 7 1 180.22 179.76 14.47 o 1 7 1 662.62 684.98 21.58 o 2 7 1 133.15 129.97 11.80 o 3 7 1 14.47 14.71 10.41 o 4 7 1 56.36 64.84 9.63 o 5 7 1 0.05 7.29 6.82 o 6 7 1 25.30 22.96 7.85 o 7 7 1 30.86 35.08 8.98 o 8 7 1 8.86 17.29 7.84 o 9 7 1 78.68 100.03 12.99 o 10 7 1 60.20 70.17 11.79 o 11 7 1 6.21 18.92 13.06 o -10 8 1 24.38 18.30 15.25 o -9 8 1 93.51 103.29 13.55 o -8 8 1 158.81 165.38 15.83 o -7 8 1 12.36 15.57 8.24 o -6 8 1 332.42 357.26 19.93 o -5 8 1 552.96 526.08 21.70 o -4 8 1 465.53 478.21 20.42 o -3 8 1 398.23 412.74 34.03 o -2 8 1 499.96 488.56 34.84 o -1 8 1 163.93 172.09 22.12 o 0 8 1 162.45 163.42 19.95 o 1 8 1 34.20 33.48 9.54 o 2 8 1 186.86 181.93 16.55 o 3 8 1 907.40 958.85 28.46 o 4 8 1 350.75 349.65 19.49 o 5 8 1 234.87 215.79 16.58 o 6 8 1 188.20 189.18 15.88 o 7 8 1 43.58 46.51 10.98 o 8 8 1 0.47 3.16 8.23 o 9 8 1 5.78 5.48 9.00 o -7 9 1 398.91 415.43 35.44 o -6 9 1 522.60 617.12 36.22 o -5 9 1 163.57 193.48 18.98 o -4 9 1 0.40 3.14 12.90 o -3 9 1 49.16 54.63 15.26 o -2 9 1 88.71 113.56 19.20 o -1 9 1 177.07 180.33 22.64 o 0 9 1 261.28 288.55 27.63 o 1 9 1 474.04 518.71 32.68 o 2 9 1 614.99 671.40 36.44 o 3 9 1 441.94 461.27 24.87 o 4 9 1 9.13 4.51 8.57 o 5 9 1 133.67 138.45 17.85 o 6 9 1 196.07 202.71 18.60 o 7 9 1 188.73 199.79 20.97 o -3 10 1 328.29 313.57 42.98 o -2 10 1 111.80 86.34 26.84 o -1 10 1 17.63 9.84 12.58 o 0 10 1 11.21 22.58 13.54 o 1 10 1 2.04 0.44 16.07 o -14 0 2 1367.81 1332.57 46.90 o -13 0 2 1679.36 1714.28 52.19 o -12 0 2 218.45 213.53 19.33 o -11 0 2 175.63 157.09 12.67 o -10 0 2 969.48 876.93 32.04 o -9 0 2 4557.07 4655.55 72.42 o -8 0 2 10222.63 10690.98 142.95 o -7 0 2 1052.55 1028.63 22.90 o -6 0 2 15271.26 15336.70 194.16 o -5 0 2 20379.52 21976.59 271.00 o -4 0 2 4687.80 4623.42 62.40 o -3 0 2 2004.92 1973.24 29.62 o -2 0 2 7387.99 7888.88 121.33 o -1 0 2 37282.27 33248.62 1262.83 o 0 0 2 26262.81 27315.28 338.32 o 1 0 2 25627.07 26553.23 394.17 o 2 0 2 59.57 62.66 4.69 o 3 0 2 12092.63 12594.40 157.92 o 4 0 2 6642.67 6143.97 83.22 o 5 0 2 496.27 485.50 33.05 o 6 0 2 1208.40 1097.16 24.55 o 7 0 2 4370.40 4201.51 65.71 o 8 0 2 12269.90 12779.34 170.95 o 9 0 2 3195.21 3044.94 54.78 o 10 0 2 1203.66 1120.26 30.10 o 11 0 2 1463.73 1563.42 38.16 o 12 0 2 898.46 901.26 50.95 o 13 0 2 185.35 140.38 26.54 o -15 1 2 2.42 0.26 10.59 o -14 1 2 34.58 30.74 16.48 o -13 1 2 255.49 231.63 24.29 o -12 1 2 5606.49 5514.40 69.47 o -11 1 2 2874.32 2824.41 69.31 o -10 1 2 2348.15 2423.63 32.75 o -9 1 2 873.71 838.15 20.85 o -8 1 2 1613.76 1710.55 23.93 o -7 1 2 218.99 229.11 7.39 o -6 1 2 3685.29 3860.98 40.60 o -5 1 2 8995.21 9959.24 90.90 o -4 1 2 2934.65 2982.93 30.53 o -3 1 2 76076.04 72869.86 695.24 o -2 1 2 3117.84 3101.29 32.46 o -1 1 2 12180.59 13230.43 114.85 o 0 1 2 7878.36 8633.98 76.29 o 1 1 2 77.45 88.54 6.19 o 2 1 2 10150.78 10473.34 93.10 o 3 1 2 825.88 766.38 10.90 o 4 1 2 8594.15 8577.56 79.34 o 5 1 2 3810.49 3673.62 39.15 o 6 1 2 27275.15 27391.22 240.65 o 7 1 2 1096.35 1124.33 18.64 o 8 1 2 780.68 871.72 16.88 o 9 1 2 453.34 447.60 12.63 o 10 1 2 815.79 836.16 26.78 o 11 1 2 1667.44 1664.92 40.88 o 12 1 2 153.36 148.55 13.94 o 13 1 2 1217.55 1296.50 40.76 o 14 1 2 454.23 512.79 43.80 o -16 2 2 29.12 33.25 15.38 o -15 2 2 114.22 92.63 18.29 o -14 2 2 546.60 574.99 33.83 o -13 2 2 375.09 414.52 28.68 o -12 2 2 2.44 8.65 7.51 o -11 2 2 102.95 114.80 9.25 o -10 2 2 211.82 219.55 12.68 o -9 2 2 1607.58 1512.75 23.45 o -8 2 2 2514.87 2581.81 32.26 o -7 2 2 30.40 48.29 12.01 o -6 2 2 4093.19 4426.49 45.94 o -5 2 2 9989.50 10366.76 95.25 o -4 2 2 494.27 439.52 11.99 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