#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203015.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_2203015_Fobs loop_ _publ_author_name 'Tong, Ming-Liang' 'Zhou, Ai-Ju' 'Hu, Sheng' 'Chen, Xiao-Ming' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[bis(N,N-dimethylformamide)cobalt(II)]-di-\m-1,5-dicyanamido] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m405 _journal_page_last m407 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.399 _cell_angle_gamma 90.000 _cell_length_a 13.5253 _cell_length_b 7.3827 _cell_length_c 8.0942 _exptl_crystal_F_000 346.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ya6166Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CO in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.81 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0 336.04 352.54 2.52 o 6 0 0 5.45 4.74 1.80 o 8 0 0 2245.73 2233.87 29.15 o 10 0 0 1298.69 1421.19 52.33 o 14 0 0 3.61 6.88 5.44 o 16 0 0 74.36 70.17 7.78 o 7 1 0 142.61 238.06 6.70 o 9 1 0 344.87 375.29 5.54 o 11 1 0 1166.00 1255.80 25.77 o 13 1 0 303.63 287.88 13.17 o 15 1 0 19.42 20.48 5.28 o 4 2 0 2069.93 1780.98 21.39 o 6 2 0 2141.98 2194.71 70.17 o 8 2 0 369.98 372.42 5.17 o 10 2 0 32.44 46.69 4.14 o 12 2 0 420.71 416.31 7.89 o 14 2 0 234.70 233.94 10.29 o 1 3 0 2115.32 2002.57 25.37 o 3 3 0 1035.72 919.66 8.23 o 5 3 0 1922.16 1756.24 20.60 o 7 3 0 34.19 36.28 1.25 o 9 3 0 571.65 631.08 8.68 o 11 3 0 497.14 530.03 11.84 o 13 3 0 55.34 54.84 5.77 o 15 3 0 35.21 39.17 4.67 o 2 4 0 322.80 319.58 3.44 o 4 4 0 519.12 482.23 6.49 o 6 4 0 414.32 455.56 4.72 o 8 4 0 248.81 225.05 5.34 o 10 4 0 173.46 179.43 3.51 o 12 4 0 461.00 477.16 8.02 o 14 4 0 127.22 130.62 12.11 o 1 5 0 1977.07 1961.68 11.73 o 3 5 0 550.35 543.75 6.43 o 5 5 0 270.34 282.35 4.85 o 7 5 0 1.79 2.23 1.29 o 9 5 0 467.85 498.00 6.86 o 11 5 0 607.23 627.25 12.71 o 13 5 0 83.40 68.01 9.57 o 0 6 0 3696.64 3795.50 41.11 o 2 6 0 257.62 277.80 5.65 o 4 6 0 24.29 30.00 3.37 o 6 6 0 194.84 202.53 5.07 o 8 6 0 498.89 519.82 10.11 o 10 6 0 194.39 181.04 5.72 o 12 6 0 72.31 59.56 6.91 o 1 7 0 33.33 32.78 1.71 o 3 7 0 646.84 701.26 27.16 o 5 7 0 1105.87 1225.27 30.60 o 7 7 0 27.01 29.36 4.31 o 9 7 0 4.09 2.71 5.09 o 0 8 0 662.88 554.61 13.90 o 2 8 0 96.23 104.84 4.65 o 4 8 0 133.58 130.59 8.25 o 6 8 0 199.02 201.79 15.10 o 8 8 0 113.74 111.64 14.40 o 1 9 0 315.98 343.67 10.78 o 3 9 0 85.72 93.72 10.78 o 5 9 0 38.68 35.77 7.34 o -16 0 1 141.29 127.16 12.58 o -14 0 1 105.99 97.80 7.75 o -10 0 1 861.23 844.55 14.35 o -8 0 1 2163.28 2192.95 33.46 o -6 0 1 641.06 556.25 9.96 o -4 0 1 163.10 178.70 3.04 o 4 0 1 620.05 709.80 5.53 o 6 0 1 15.97 10.64 2.07 o 8 0 1 1657.41 1568.29 17.96 o 10 0 1 2362.97 2419.51 40.04 o 12 0 1 94.95 107.69 5.53 o 14 0 1 1.10 2.47 4.31 o -15 1 1 123.22 119.18 7.63 o -13 1 1 375.55 377.27 9.95 o -11 1 1 454.93 449.64 12.05 o -9 1 1 87.48 78.15 3.02 o -7 1 1 744.18 736.06 8.22 o -5 1 1 930.63 945.08 7.64 o 1 1 1 195.29 150.23 2.08 o 3 1 1 1143.95 994.33 11.30 o 5 1 1 535.37 527.81 7.77 o 7 1 1 1906.71 1973.36 11.58 o 9 1 1 537.58 536.87 6.28 o 11 1 1 193.24 202.58 5.50 o 13 1 1 156.65 150.88 6.96 o 15 1 1 111.08 101.53 5.84 o -16 2 1 102.89 92.69 6.44 o -14 2 1 500.44 491.25 12.62 o -12 2 1 159.32 169.73 5.73 o -10 2 1 9.26 8.72 1.73 o -8 2 1 80.11 77.85 2.47 o -6 2 1 2998.39 2981.37 24.79 o 2 2 1 1084.22 1043.25 11.58 o 4 2 1 1312.35 1209.72 8.48 o 6 2 1 2200.35 2202.34 29.92 o 8 2 1 724.70 749.53 8.12 o 10 2 1 347.24 340.38 8.41 o 12 2 1 33.65 41.42 2.19 o 14 2 1 130.79 121.44 5.56 o -15 3 1 245.32 236.44 7.83 o -13 3 1 108.10 106.51 4.69 o -11 3 1 48.56 47.74 3.42 o -9 3 1 119.47 131.63 5.44 o -7 3 1 1655.57 1647.32 14.46 o -5 3 1 983.71 1015.84 7.48 o -1 3 1 1581.17 1429.41 17.71 o 1 3 1 287.80 172.08 1.92 o 3 3 1 652.59 718.90 3.32 o 5 3 1 414.44 375.37 4.83 o 7 3 1 1435.06 1468.13 12.32 o 9 3 1 712.01 729.51 14.89 o 11 3 1 140.06 146.34 4.64 o 13 3 1 19.94 23.22 4.00 o -14 4 1 199.91 190.87 7.77 o -12 4 1 264.14 280.09 6.82 o -10 4 1 188.81 170.11 4.48 o -8 4 1 150.63 152.79 3.07 o -6 4 1 733.84 784.59 11.02 o -4 4 1 958.32 914.27 10.28 o 0 4 1 173.74 163.81 2.85 o 2 4 1 1183.13 1229.82 7.85 o 4 4 1 365.54 342.51 4.96 o 6 4 1 499.97 487.98 9.64 o 8 4 1 374.10 411.91 5.78 o 10 4 1 446.49 456.23 9.80 o 12 4 1 83.11 82.45 3.57 o -13 5 1 89.49 81.56 8.40 o -11 5 1 299.92 300.04 7.85 o -9 5 1 272.21 277.36 12.29 o -7 5 1 413.29 428.93 9.00 o -5 5 1 45.49 51.32 2.16 o -3 5 1 1365.15 1447.45 11.16 o -1 5 1 1985.98 1926.26 14.54 o 1 5 1 692.87 639.63 9.67 o 3 5 1 362.21 389.97 4.44 o 5 5 1 78.82 85.11 2.42 o 7 5 1 371.01 377.12 4.25 o 9 5 1 454.48 448.53 13.85 o 11 5 1 225.85 231.07 14.91 o -12 6 1 13.16 13.44 10.16 o -10 6 1 85.09 80.47 6.93 o -8 6 1 468.39 511.20 9.92 o -6 6 1 597.00 584.69 31.02 o -4 6 1 82.88 84.36 2.56 o -2 6 1 891.25 975.79 8.31 o 0 6 1 540.12 566.26 10.44 o 2 6 1 840.10 851.17 26.95 o 4 6 1 61.22 57.51 2.37 o 6 6 1 83.94 82.57 4.58 o 8 6 1 406.43 395.39 23.21 o 10 6 1 486.38 509.75 24.39 o -11 7 1 80.36 69.23 13.14 o -9 7 1 4.09 4.33 2.93 o -7 7 1 133.38 131.55 4.48 o -5 7 1 640.23 727.70 19.49 o -3 7 1 1405.89 1569.85 16.40 o -1 7 1 168.27 172.60 3.90 o 1 7 1 43.11 35.29 2.35 o 3 7 1 271.20 279.78 11.72 o 5 7 1 792.89 866.68 33.44 o 7 7 1 369.94 382.26 24.74 o 9 7 1 22.56 18.92 6.24 o -8 8 1 87.33 79.82 13.22 o -6 8 1 330.64 348.89 10.75 o -4 8 1 198.32 210.18 15.96 o -2 8 1 343.31 321.47 26.85 o 0 8 1 64.44 73.55 3.33 o 2 8 1 206.23 216.94 5.61 o 4 8 1 156.82 156.55 10.08 o 6 8 1 133.33 127.43 10.37 o 8 8 1 121.13 115.58 9.40 o -5 9 1 9.15 7.95 5.94 o -3 9 1 128.18 120.30 7.74 o -1 9 1 316.47 325.41 9.99 o 1 9 1 180.97 202.52 16.05 o 3 9 1 103.99 105.82 6.72 o -16 0 2 98.70 74.13 8.76 o -14 0 2 39.38 44.34 11.12 o -10 0 2 314.89 316.22 10.47 o -6 0 2 3726.27 3257.79 61.65 o -4 0 2 68.61 56.78 1.79 o 4 0 2 1247.32 1135.82 12.97 o 6 0 2 179.95 221.74 5.12 o 8 0 2 1338.16 1437.41 19.31 o 10 0 2 534.28 584.41 10.34 o 12 0 2 163.94 178.33 10.14 o 14 0 2 3.82 6.24 3.52 o -17 1 2 86.14 73.89 8.67 o -15 1 2 36.13 33.53 4.01 o -13 1 2 97.60 103.03 7.43 o -11 1 2 192.29 197.48 9.61 o -9 1 2 2709.54 2770.19 15.93 o -7 1 2 622.82 582.77 6.59 o -5 1 2 333.32 271.44 3.39 o 1 1 2 196.58 223.70 1.69 o 3 1 2 1145.98 1082.91 8.40 o 5 1 2 3612.65 3434.18 39.60 o 7 1 2 1104.69 1208.95 9.53 o 9 1 2 112.46 113.18 3.86 o 11 1 2 31.43 33.82 2.97 o 13 1 2 210.04 209.02 6.50 o -16 2 2 37.18 33.27 5.44 o -14 2 2 268.86 265.46 12.70 o -12 2 2 405.71 420.59 19.04 o -10 2 2 3.64 5.31 1.77 o -8 2 2 410.38 406.72 6.96 o -6 2 2 3680.64 3362.58 54.47 o -2 2 2 14.36 20.49 0.59 o 0 2 2 15.94 18.96 0.59 o 2 2 2 761.51 591.29 5.15 o 4 2 2 3066.37 2951.01 31.57 o 6 2 2 1215.07 1213.76 11.11 o 8 2 2 1294.85 1394.13 22.32 o 10 2 2 1.50 2.30 1.20 o 12 2 2 19.95 22.53 2.26 o 14 2 2 104.22 91.23 8.11 o -15 3 2 271.52 268.37 9.41 o -13 3 2 39.04 42.39 4.10 o -11 3 2 18.40 18.80 2.69 o -9 3 2 1348.33 1470.58 19.47 o -7 3 2 1619.03 1645.19 10.95 o -5 3 2 1659.11 1560.37 16.31 o -3 3 2 1303.61 1199.65 12.64 o -1 3 2 424.56 468.12 4.69 o 1 3 2 77.01 59.81 1.12 o 3 3 2 1479.30 1404.66 9.31 o 5 3 2 1883.98 1887.73 19.75 o 7 3 2 651.03 640.17 11.33 o 9 3 2 180.33 193.42 4.82 o 11 3 2 75.24 70.23 3.28 o 13 3 2 90.72 92.34 7.07 o -14 4 2 57.01 54.09 7.78 o -12 4 2 372.13 395.03 17.03 o -10 4 2 306.33 333.37 7.14 o -8 4 2 461.57 445.44 10.84 o -6 4 2 712.90 676.99 12.11 o -4 4 2 2090.58 2106.94 21.32 o -2 4 2 55.65 44.45 1.49 o 0 4 2 753.24 762.59 5.72 o 2 4 2 1137.07 1026.65 11.65 o 4 4 2 923.36 959.96 14.16 o 6 4 2 347.55 388.38 14.86 o 8 4 2 705.49 738.26 33.27 o 10 4 2 15.07 13.80 1.89 o 12 4 2 62.25 56.46 4.92 o -13 5 2 9.19 9.96 4.20 o -11 5 2 108.65 109.64 9.24 o -9 5 2 1517.53 1597.10 18.00 o -7 5 2 389.78 387.21 8.00 o -5 5 2 95.71 104.71 3.98 o -3 5 2 420.45 420.14 6.19 o -1 5 2 967.41 1003.62 9.54 o 1 5 2 695.52 682.11 6.25 o 3 5 2 593.76 611.11 13.04 o 5 5 2 456.58 459.89 16.39 o 7 5 2 257.41 272.80 9.53 o 9 5 2 119.05 121.93 8.60 o 11 5 2 104.86 106.82 8.20 o -12 6 2 18.88 19.73 3.88 o -10 6 2 59.30 64.57 6.51 o -8 6 2 588.52 603.58 11.53 o -6 6 2 793.98 838.53 15.01 o -4 6 2 570.98 612.58 8.17 o -2 6 2 13.00 10.90 1.10 o 0 6 2 563.39 575.48 8.14 o 2 6 2 1133.82 1121.32 18.01 o 4 6 2 289.81 307.93 10.72 o 6 6 2 36.24 36.73 6.72 o 8 6 2 398.79 424.98 16.40 o 10 6 2 109.15 98.17 7.59 o -11 7 2 55.40 56.84 13.74 o -9 7 2 169.62 176.18 11.04 o -7 7 2 31.43 30.48 5.54 o -5 7 2 510.66 535.54 10.73 o -3 7 2 1099.66 1186.88 18.00 o -1 7 2 180.79 198.03 4.30 o 1 7 2 14.39 12.35 1.41 o 3 7 2 116.01 112.72 3.68 o 5 7 2 870.71 953.26 20.45 o 7 7 2 496.77 534.63 14.36 o 9 7 2 3.98 2.11 2.72 o -8 8 2 89.91 83.50 7.78 o -6 8 2 307.38 325.81 10.99 o -4 8 2 533.56 582.78 12.34 o -2 8 2 12.35 12.55 2.56 o 0 8 2 78.13 78.79 5.31 o 2 8 2 272.66 300.48 8.39 o 4 8 2 213.97 210.18 11.83 o 6 8 2 107.81 99.82 5.50 o -5 9 2 27.91 27.52 4.25 o -3 9 2 49.80 41.64 3.34 o -1 9 2 159.27 152.43 7.67 o 1 9 2 241.53 271.53 21.56 o 3 9 2 121.45 114.94 13.29 o -16 0 3 180.98 206.10 14.34 o -14 0 3 18.63 17.02 4.46 o -12 0 3 138.67 141.90 13.12 o -10 0 3 1705.54 1742.36 17.99 o -8 0 3 1557.65 1540.57 20.84 o -4 0 3 782.79 962.53 29.63 o -2 0 3 107.13 132.02 2.71 o 4 0 3 826.71 898.11 10.58 o 6 0 3 177.21 154.61 5.94 o 8 0 3 182.37 183.32 11.32 o 10 0 3 790.77 723.74 14.72 o 12 0 3 434.16 437.48 18.04 o -17 1 3 35.81 27.40 6.51 o -15 1 3 28.89 34.61 4.35 o -13 1 3 26.61 33.49 4.60 o -11 1 3 1929.58 1833.12 42.34 o -9 1 3 765.65 764.92 7.71 o -7 1 3 1061.86 1098.44 10.94 o -5 1 3 330.17 257.34 4.24 o -3 1 3 13.81 8.17 0.76 o 3 1 3 273.83 272.55 2.51 o 5 1 3 889.25 924.75 6.56 o 7 1 3 410.63 409.64 5.35 o 9 1 3 84.86 91.69 3.71 o 11 1 3 164.93 177.20 5.63 o 13 1 3 35.69 30.73 3.60 o -16 2 3 65.04 65.33 7.29 o -14 2 3 121.49 119.88 9.02 o -12 2 3 663.33 673.08 64.03 o -10 2 3 847.75 837.15 32.47 o -8 2 3 3.03 2.88 1.41 o -6 2 3 1696.77 1804.89 16.75 o -4 2 3 1796.81 1707.19 15.77 o -2 2 3 1975.51 1770.80 11.02 o 0 2 3 506.61 438.91 2.65 o 2 2 3 578.88 602.45 3.93 o 4 2 3 1121.15 1112.42 8.23 o 6 2 3 2189.51 2234.84 17.02 o 8 2 3 3.05 3.55 1.75 o 10 2 3 122.34 125.03 4.04 o 12 2 3 82.46 84.34 6.22 o -15 3 3 322.33 316.28 10.21 o -13 3 3 83.70 80.82 5.06 o -11 3 3 357.58 364.91 14.52 o -9 3 3 102.38 99.16 3.05 o -7 3 3 1917.70 2115.59 17.02 o -5 3 3 1476.47 1400.18 12.29 o -3 3 3 23.80 20.45 1.13 o -1 3 3 495.19 417.35 3.71 o 1 3 3 3055.66 3162.76 45.60 o 3 3 3 800.47 757.58 8.62 o 5 3 3 692.48 752.87 8.97 o 7 3 3 147.33 144.79 3.40 o 9 3 3 91.51 96.19 4.21 o 11 3 3 235.85 237.73 7.77 o -14 4 3 1.95 2.24 2.83 o -12 4 3 468.87 521.30 14.49 o -10 4 3 1281.36 1204.64 18.08 o -8 4 3 154.51 154.89 3.69 o -6 4 3 345.03 364.18 3.71 o -4 4 3 166.10 154.83 2.86 o -2 4 3 1165.50 1071.07 9.93 o 0 4 3 1126.60 1126.91 10.18 o 2 4 3 891.82 915.97 9.69 o 4 4 3 505.92 500.38 8.61 o 6 4 3 752.05 758.66 38.39 o 8 4 3 1.34 2.22 4.27 o 10 4 3 141.93 148.47 6.16 o 12 4 3 90.88 77.85 4.94 o -13 5 3 4.21 4.50 2.44 o -11 5 3 578.63 603.20 14.87 o -9 5 3 612.34 605.83 18.77 o -7 5 3 812.86 848.52 17.57 o -5 5 3 28.43 34.32 2.51 o -3 5 3 2.45 3.25 1.01 o -1 5 3 1038.97 1015.12 10.74 o 1 5 3 2408.24 2347.12 32.91 o 3 5 3 389.74 369.42 7.06 o 5 5 3 152.70 171.63 8.77 o 7 5 3 57.88 52.76 5.17 o 9 5 3 88.93 94.35 5.51 o 11 5 3 174.37 156.84 8.94 o -12 6 3 78.22 75.07 6.14 o -10 6 3 187.51 179.42 7.79 o -8 6 3 218.63 236.23 11.51 o -6 6 3 769.00 762.79 51.83 o -4 6 3 119.72 110.10 3.94 o -2 6 3 115.60 117.57 3.87 o 0 6 3 413.07 448.27 5.42 o 2 6 3 891.20 910.85 16.45 o 4 6 3 360.22 361.17 18.25 o 6 6 3 135.08 142.58 6.68 o 8 6 3 1.32 2.76 4.79 o -11 7 3 294.34 271.49 15.18 o -9 7 3 40.06 36.45 4.65 o -7 7 3 95.89 98.65 6.36 o -5 7 3 223.74 218.91 5.80 o -3 7 3 445.31 506.02 9.14 o -1 7 3 447.55 470.10 6.87 o 1 7 3 121.14 103.03 3.81 o 3 7 3 21.14 21.53 8.63 o 5 7 3 393.03 436.29 17.03 o 7 7 3 300.88 291.78 9.99 o -8 8 3 19.98 22.75 3.62 o -6 8 3 258.51 262.41 10.57 o -4 8 3 216.31 213.78 6.36 o -2 8 3 152.25 157.42 6.57 o 0 8 3 80.14 79.85 9.91 o 2 8 3 165.83 168.00 9.58 o 4 8 3 209.27 215.42 11.70 o -5 9 3 34.47 31.60 11.62 o -3 9 3 1.21 0.71 3.38 o -1 9 3 146.87 140.91 17.08 o 1 9 3 378.98 378.87 25.93 o -16 0 4 73.39 72.20 14.82 o -14 0 4 241.85 254.77 20.11 o -12 0 4 278.75 290.37 10.71 o -10 0 4 402.18 427.73 12.70 o -8 0 4 1358.98 1385.12 15.73 o -6 0 4 71.62 61.69 13.24 o -4 0 4 2098.96 2141.82 11.54 o -2 0 4 614.68 491.56 9.44 o 0 0 4 1058.09 1098.36 10.73 o 2 0 4 3046.21 2895.90 28.95 o 4 0 4 1609.47 1759.24 31.54 o 6 0 4 339.01 303.48 6.12 o 8 0 4 236.88 255.70 6.78 o 10 0 4 368.42 358.40 19.79 o 12 0 4 308.56 281.22 10.17 o -17 1 4 40.10 31.29 5.21 o -15 1 4 72.75 76.90 8.09 o -13 1 4 656.88 725.87 22.34 o -11 1 4 38.33 40.62 8.44 o -9 1 4 1453.20 1560.81 15.75 o -7 1 4 521.67 425.51 7.62 o -5 1 4 42.51 42.46 1.62 o -3 1 4 1054.13 1019.52 7.33 o 1 1 4 1176.41 1122.88 10.50 o 3 1 4 363.08 341.42 4.11 o 5 1 4 18.06 21.21 1.25 o 7 1 4 476.61 493.25 6.69 o 9 1 4 395.30 416.39 6.66 o 11 1 4 39.50 40.16 4.57 o -16 2 4 20.22 20.66 6.71 o -14 2 4 303.49 314.59 14.77 o -12 2 4 801.85 817.15 17.58 o -10 2 4 312.52 334.35 10.32 o -8 2 4 33.57 29.33 2.18 o -6 2 4 32.47 40.43 1.57 o -2 2 4 4200.13 4009.77 39.94 o 0 2 4 293.09 266.53 4.78 o 2 2 4 58.20 47.46 1.22 o 4 2 4 850.49 887.07 9.05 o 6 2 4 58.49 71.26 6.83 o 8 2 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