#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228095.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228095_Fobs loop_ _publ_author_name 'Lush, Shie Fu' 'Shen, Fwu Ming' _publ_section_title ; Poly[(\m~3~-5-aminoisophthalato-\k^4^O,O':O'':O''')[\m~2~-1,2-bis(4-pyridyl)ethane-\k^2^N:N']cobalt(II)] ; _journal_coeditor_code XU5004 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1069 _journal_page_last m1070 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.301 _cell_angle_beta 83.560 _cell_angle_gamma 68.074 _cell_length_a 9.9093 _cell_length_b 10.0755 _cell_length_c 10.5065 _exptl_crystal_F_000 434.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file xu5004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.05 _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' 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 11727.09 -0.14 0.16 o 2 0 0 399.36 458.34 9.54 o 3 0 0 1137.53 1290.82 28.03 o 4 0 0 481.55 623.78 12.91 o 5 0 0 23.38 20.08 1.38 o 6 0 0 0.28 2.01 1.46 o 7 0 0 124.01 126.88 4.03 o 8 0 0 176.23 175.66 7.21 o 9 0 0 0.66 5.12 5.49 o 10 0 0 25.13 24.46 3.97 o -10 1 0 1.31 2.70 3.94 o -9 1 0 24.69 29.11 6.69 o -8 1 0 94.35 101.95 6.08 o -7 1 0 589.25 606.52 15.17 o -6 1 0 515.82 492.13 14.70 o -5 1 0 661.04 716.96 13.93 o -4 1 0 486.04 501.04 9.30 o -3 1 0 87.06 86.56 2.31 o -2 1 0 788.99 649.84 10.52 o -1 1 0 776.27 784.58 13.08 o 0 1 0 4055.94 0.40 18.45 o 1 1 0 2.07 0.39 0.42 o 2 1 0 1253.12 1211.42 23.63 o 3 1 0 961.36 1034.58 20.05 o 4 1 0 109.14 96.50 2.74 o 5 1 0 1311.08 1270.56 27.19 o 6 1 0 1815.06 1877.49 36.25 o 7 1 0 428.93 451.09 14.55 o 8 1 0 85.17 96.99 9.06 o 9 1 0 63.99 64.61 4.21 o 10 1 0 226.28 243.29 16.12 o 11 1 0 49.95 40.34 7.76 o -10 2 0 106.22 91.20 13.97 o -9 2 0 123.68 127.90 8.06 o -8 2 0 235.82 243.56 10.47 o -7 2 0 744.41 800.45 23.65 o -6 2 0 843.44 926.64 40.06 o -5 2 0 999.81 1107.40 23.18 o -4 2 0 261.62 223.07 5.02 o -3 2 0 270.33 341.45 6.58 o -2 2 0 354.30 344.80 5.45 o -1 2 0 2.82 5.60 0.50 o 0 2 0 893.04 825.60 58.46 o 1 2 0 271.38 255.72 5.57 o 2 2 0 745.91 708.48 12.04 o 3 2 0 153.08 141.24 3.02 o 4 2 0 128.40 122.31 3.23 o 5 2 0 1507.40 1496.78 28.78 o 6 2 0 1857.54 1909.71 36.84 o 7 2 0 1352.01 1327.07 28.84 o 8 2 0 978.69 1076.14 33.30 o 9 2 0 7.77 4.95 2.29 o 10 2 0 36.57 38.55 3.97 o 11 2 0 45.80 34.94 5.57 o -9 3 0 2.91 8.92 4.48 o -8 3 0 182.56 179.15 9.52 o -7 3 0 198.86 195.88 7.71 o -6 3 0 53.71 53.29 8.73 o -5 3 0 49.27 49.69 2.68 o -4 3 0 7.46 12.43 1.54 o -3 3 0 183.05 200.08 7.21 o -2 3 0 1685.37 1657.06 28.04 o -1 3 0 1593.87 1599.98 22.40 o 0 3 0 4058.61 4153.33 115.32 o 1 3 0 491.99 452.71 11.65 o 2 3 0 228.03 185.01 8.05 o 3 3 0 143.05 169.22 3.81 o 4 3 0 369.16 321.94 6.47 o 5 3 0 682.73 667.74 13.16 o 6 3 0 239.20 253.54 7.43 o 7 3 0 26.67 25.92 1.62 o 8 3 0 106.67 113.71 4.46 o 9 3 0 0.39 -3.64 2.51 o 10 3 0 55.51 60.75 5.59 o 11 3 0 0.71 0.00 7.40 o -8 4 0 54.89 39.42 4.36 o -7 4 0 50.47 53.98 4.11 o -6 4 0 84.17 72.91 4.63 o -5 4 0 26.26 26.67 2.44 o -4 4 0 37.44 31.16 2.31 o -3 4 0 128.01 113.66 5.12 o -2 4 0 5331.90 5733.09 113.20 o -1 4 0 4024.69 4202.68 100.56 o 0 4 0 1866.37 1846.56 57.87 o 1 4 0 2290.73 2162.92 44.13 o 2 4 0 1435.36 1352.86 28.36 o 3 4 0 102.79 95.27 3.27 o 4 4 0 522.90 546.96 11.54 o 5 4 0 206.59 204.71 4.66 o 6 4 0 262.00 297.49 7.89 o 7 4 0 24.30 23.30 1.28 o 8 4 0 531.70 597.68 16.08 o 9 4 0 238.00 226.79 10.95 o 10 4 0 644.30 693.03 33.26 o 11 4 0 86.29 73.43 9.55 o -8 5 0 14.57 9.08 6.21 o -7 5 0 33.36 28.61 3.84 o -6 5 0 253.43 224.68 10.62 o -5 5 0 867.38 887.78 27.85 o -4 5 0 412.96 422.03 23.98 o -3 5 0 121.20 125.03 4.64 o -2 5 0 102.08 97.09 5.88 o -1 5 0 111.94 100.54 4.72 o 0 5 0 7.13 8.40 1.27 o 1 5 0 21.16 14.28 1.53 o 2 5 0 536.67 593.66 27.11 o 3 5 0 0.50 0.36 0.61 o 4 5 0 37.65 28.21 2.81 o 5 5 0 770.15 913.07 22.60 o 6 5 0 1289.11 1313.96 26.20 o 7 5 0 784.56 812.01 16.10 o 8 5 0 311.28 321.96 9.89 o 9 5 0 38.06 41.94 5.73 o 10 5 0 282.04 343.78 41.56 o 11 5 0 104.17 100.99 8.72 o -7 6 0 47.33 48.72 8.36 o -6 6 0 23.27 25.99 3.67 o -5 6 0 97.62 96.07 5.61 o -4 6 0 98.49 89.15 5.40 o -3 6 0 88.57 75.33 5.97 o -2 6 0 42.45 38.90 7.64 o -1 6 0 262.67 244.52 19.07 o 0 6 0 1338.17 1348.55 73.59 o 1 6 0 874.96 794.66 129.48 o 2 6 0 1543.79 1678.08 59.83 o 3 6 0 279.88 233.49 11.58 o 4 6 0 1271.06 1238.70 28.84 o 5 6 0 1945.76 2051.23 56.47 o 6 6 0 1074.23 1051.96 37.92 o 7 6 0 98.48 111.43 3.94 o 8 6 0 30.64 26.84 2.59 o 9 6 0 176.89 172.15 8.02 o 10 6 0 111.03 100.86 7.88 o 11 6 0 3.91 5.61 3.38 o -6 7 0 0.91 -1.85 4.93 o -5 7 0 58.78 55.27 4.73 o -4 7 0 66.16 64.40 5.73 o -3 7 0 131.73 129.69 10.75 o -2 7 0 44.83 46.81 4.78 o -1 7 0 28.82 29.36 3.22 o 0 7 0 946.09 914.13 98.28 o 1 7 0 559.42 486.53 21.02 o 2 7 0 1258.95 1258.04 47.41 o 3 7 0 545.16 507.37 28.96 o 4 7 0 6.82 7.32 1.62 o 5 7 0 2.96 6.71 5.51 o 6 7 0 4.14 1.58 2.12 o 7 7 0 30.33 34.42 2.81 o 8 7 0 227.09 216.13 7.71 o 9 7 0 0.33 5.34 3.46 o 10 7 0 91.02 73.67 9.55 o 11 7 0 68.36 57.72 6.33 o -5 8 0 444.47 421.56 28.42 o -4 8 0 498.66 502.05 39.65 o -3 8 0 445.73 495.84 24.84 o -2 8 0 163.33 137.34 9.31 o -1 8 0 55.51 65.44 5.73 o 0 8 0 2.94 5.01 2.58 o 1 8 0 173.63 137.89 17.20 o 2 8 0 3.37 -0.48 2.64 o 3 8 0 1008.85 1055.67 55.29 o 4 8 0 1099.46 1045.76 33.13 o 5 8 0 284.36 293.24 8.37 o 6 8 0 130.86 128.82 8.24 o 7 8 0 600.10 625.59 18.53 o 8 8 0 806.66 792.87 25.46 o 9 8 0 360.79 379.96 22.09 o 10 8 0 335.76 305.54 17.10 o -3 9 0 45.99 49.20 8.36 o -2 9 0 20.04 9.08 6.93 o -1 9 0 14.68 6.45 6.21 o 0 9 0 113.68 113.93 8.84 o 1 9 0 0.27 1.02 2.29 o 2 9 0 15.59 22.27 2.95 o 3 9 0 434.69 410.38 65.44 o 4 9 0 862.75 872.61 69.26 o 5 9 0 941.17 1005.38 31.27 o 6 9 0 159.37 153.79 25.32 o 7 9 0 3.47 11.46 3.07 o 8 9 0 85.82 91.70 7.04 o 9 9 0 115.88 118.04 10.03 o 10 9 0 181.66 148.25 9.76 o -2 10 0 1.22 1.91 7.40 o -1 10 0 16.01 18.15 5.73 o 0 10 0 619.51 649.18 33.44 o 1 10 0 620.65 699.10 34.87 o 2 10 0 439.92 394.35 29.14 o 3 10 0 643.24 670.98 83.71 o 4 10 0 405.92 430.29 21.02 o 5 10 0 352.34 329.52 54.10 o 6 10 0 103.68 89.77 5.57 o 7 10 0 46.71 43.96 6.09 o 8 10 0 20.65 20.66 8.36 o 9 10 0 18.67 7.88 5.49 o 1 11 0 234.35 264.16 18.87 o 2 11 0 61.83 66.88 8.12 o 3 11 0 88.14 81.26 7.88 o 4 11 0 107.78 93.71 14.45 o 5 11 0 4.90 1.05 3.43 o 6 11 0 140.04 123.37 20.18 o 7 11 0 105.67 109.36 14.93 o -7 -11 1 33.47 35.26 4.81 o -6 -11 1 124.90 128.71 25.68 o -5 -11 1 245.05 231.83 29.26 o -4 -11 1 447.55 437.89 29.86 o -3 -11 1 384.38 358.76 41.56 o -2 -11 1 132.08 129.69 10.75 o -1 -11 1 27.36 24.36 7.17 o -8 -10 1 34.61 38.41 4.85 o -7 -10 1 268.07 277.96 24.24 o -6 -10 1 251.24 308.45 35.35 o -5 -10 1 964.34 888.89 76.31 o -4 -10 1 1064.33 1015.48 69.86 o -3 -10 1 436.11 429.83 37.14 o -2 -10 1 118.76 109.39 5.40 o -1 -10 1 2.50 6.21 4.78 o 0 -10 1 13.07 15.29 6.21 o 1 -10 1 30.79 27.23 6.21 o -9 -9 1 48.86 45.70 3.90 o -8 -9 1 13.47 16.28 2.88 o -7 -9 1 232.81 227.09 16.72 o -6 -9 1 165.93 160.21 19.94 o -5 -9 1 141.48 150.80 7.43 o -4 -9 1 4.64 1.21 2.89 o -3 -9 1 61.68 53.98 6.69 o -2 -9 1 21.54 27.64 3.55 o -1 -9 1 20.11 25.64 3.38 o 0 -9 1 182.01 203.50 11.70 o 1 -9 1 262.81 280.88 15.29 o 2 -9 1 202.27 220.21 14.09 o 3 -9 1 109.28 116.56 11.94 o -10 -8 1 483.79 436.26 22.32 o -9 -8 1 525.43 529.65 19.62 o -8 -8 1 11.97 10.97 2.30 o -7 -8 1 357.28 369.54 20.43 o -6 -8 1 701.65 713.22 30.35 o -5 -8 1 355.80 344.04 9.29 o -4 -8 1 65.73 76.51 5.25 o -3 -8 1 4.72 10.83 2.96 o -2 -8 1 25.60 21.08 3.04 o -1 -8 1 2.18 1.53 2.86 o 0 -8 1 547.47 538.36 40.36 o 1 -8 1 1406.54 1420.17 73.56 o 2 -8 1 188.64 195.37 11.94 o 3 -8 1 213.38 192.75 13.61 o 4 -8 1 111.31 79.06 8.84 o -11 -7 1 0.04 -3.72 3.96 o -10 -7 1 3.08 10.97 4.06 o -9 -7 1 65.66 69.80 5.71 o -8 -7 1 12.25 11.51 2.46 o -7 -7 1 71.61 76.99 5.48 o -6 -7 1 142.63 138.09 6.93 o -5 -7 1 1165.15 1122.47 31.66 o -4 -7 1 1699.77 1716.04 93.99 o -3 -7 1 412.57 411.49 12.00 o -2 -7 1 230.20 201.53 23.17 o -1 -7 1 171.48 225.88 13.26 o 0 -7 1 360.61 319.57 19.11 o 1 -7 1 600.06 630.31 32.24 o 2 -7 1 24.21 30.09 5.97 o 3 -7 1 40.47 34.15 5.97 o 4 -7 1 84.35 89.29 5.23 o 5 -7 1 103.20 93.06 8.00 o 6 -7 1 67.00 59.96 15.52 o -11 -6 1 48.63 49.92 5.38 o -10 -6 1 41.36 51.83 5.02 o -9 -6 1 649.37 647.33 20.49 o -8 -6 1 220.11 225.45 11.45 o -7 -6 1 1063.86 1095.84 23.68 o -6 -6 1 1039.58 1025.75 27.78 o -5 -6 1 697.43 744.22 49.20 o -4 -6 1 378.35 366.82 11.40 o -3 -6 1 177.04 175.84 7.48 o -2 -6 1 338.03 304.04 10.87 o -1 -6 1 578.01 598.64 22.81 o 0 -6 1 3.70 4.17 0.86 o 1 -6 1 44.36 29.81 2.30 o 2 -6 1 72.78 81.45 5.73 o 3 -6 1 172.92 171.77 20.90 o 4 -6 1 199.33 219.31 11.70 o 5 -6 1 204.14 189.47 8.81 o 6 -6 1 247.36 236.42 16.60 o 7 -6 1 43.50 36.78 6.93 o -11 -5 1 131.81 136.74 11.35 o -10 -5 1 233.40 236.53 21.73 o -9 -5 1 491.09 516.99 16.66 o -8 -5 1 14.01 16.26 2.05 o -7 -5 1 604.80 647.94 15.35 o -6 -5 1 9.04 8.05 2.41 o -5 -5 1 51.13 71.33 5.85 o -4 -5 1 268.26 268.90 18.27 o -3 -5 1 512.15 530.47 15.20 o -2 -5 1 574.12 549.42 38.22 o -1 -5 1 1029.79 1003.32 40.01 o 0 -5 1 427.73 383.44 12.58 o 1 -5 1 979.37 963.76 27.82 o 2 -5 1 988.96 1076.25 40.23 o 3 -5 1 962.19 914.47 61.41 o 4 -5 1 162.88 165.36 7.88 o 5 -5 1 111.12 105.25 4.92 o 6 -5 1 189.61 178.89 13.61 o 7 -5 1 21.16 6.21 5.25 o 8 -5 1 6.44 19.59 8.60 o -11 -4 1 139.35 139.81 8.95 o -10 -4 1 25.42 24.60 9.67 o -9 -4 1 0.59 3.23 2.51 o -8 -4 1 78.68 78.99 4.12 o -7 -4 1 11.74 14.42 2.06 o -6 -4 1 229.24 240.73 19.11 o -5 -4 1 1246.45 1259.34 46.26 o -4 -4 1 823.80 838.72 20.86 o -3 -4 1 564.67 497.07 17.52 o -2 -4 1 1104.61 1058.79 27.32 o -1 -4 1 11487.97 11815.68 698.38 o 0 -4 1 3714.02 3836.78 89.49 o 1 -4 1 749.42 704.60 29.27 o 2 -4 1 2.16 1.60 1.64 o 3 -4 1 90.66 104.79 4.01 o 4 -4 1 140.13 136.75 3.79 o 5 -4 1 78.47 88.42 3.88 o 6 -4 1 104.69 103.62 4.27 o 7 -4 1 101.31 81.02 3.93 o 8 -4 1 8.33 4.86 3.56 o -11 -3 1 83.89 74.28 9.55 o -10 -3 1 200.83 216.13 13.26 o -9 -3 1 137.57 156.67 12.90 o -8 -3 1 97.91 97.44 4.01 o -7 -3 1 543.02 567.68 13.92 o -6 -3 1 3.54 4.00 1.14 o -5 -3 1 540.52 528.43 15.39 o -4 -3 1 182.56 174.00 8.34 o -3 -3 1 267.37 223.07 7.24 o -2 -3 1 245.34 239.91 5.70 o -1 -3 1 1846.45 1746.86 45.56 o 0 -3 1 131.36 136.04 3.33 o 1 -3 1 146.79 132.01 3.53 o 2 -3 1 4.24 3.40 0.61 o 3 -3 1 332.67 288.58 8.10 o 4 -3 1 654.08 601.60 19.88 o 5 -3 1 876.18 892.65 19.35 o 6 -3 1 857.89 860.08 23.35 o 7 -3 1 175.71 182.43 8.85 o 8 -3 1 180.79 183.53 9.91 o 9 -3 1 45.89 33.49 6.01 o -11 -2 1 183.28 198.42 11.93 o -10 -2 1 409.11 381.32 17.67 o -9 -2 1 1175.01 1203.74 45.20 o -8 -2 1 319.22 317.69 13.46 o -7 -2 1 455.86 471.10 17.89 o -6 -2 1 57.53 49.07 3.92 o -5 -2 1 967.00 934.77 29.54 o -4 -2 1 257.51 236.14 9.83 o -3 -2 1 19.96 23.20 1.75 o -2 -2 1 1.82 4.13 0.71 o -1 -2 1 241.17 270.70 5.89 o 0 -2 1 663.30 663.83 15.17 o 1 -2 1 295.37 300.81 5.02 o 2 -2 1 944.11 959.88 16.24 o 3 -2 1 948.59 923.78 17.07 o 4 -2 1 2.99 7.61 0.86 o 5 -2 1 736.16 725.90 17.29 o 6 -2 1 1128.24 1169.92 25.58 o 7 -2 1 498.79 521.36 18.74 o 8 -2 1 90.22 84.59 5.61 o 9 -2 1 1.78 0.42 6.45 o 10 -2 1 21.84 20.72 4.07 o -11 -1 1 32.39 19.36 4.81 o -10 -1 1 2.46 5.16 3.70 o -9 -1 1 440.20 450.37 19.78 o -8 -1 1 191.04 183.94 6.28 o -7 -1 1 12.58 12.87 2.28 o -6 -1 1 0.02 -0.11 2.62 o -5 -1 1 368.98 358.66 7.55 o -4 -1 1 1483.34 1468.99 36.00 o -3 -1 1 578.01 542.21 13.55 o -2 -1 1 252.79 289.31 6.65 o -1 -1 1 682.66 682.51 40.32 o 0 -1 1 6400.20 5796.46 550.97 o 2 -1 1 82.20 120.19 3.83 o 3 -1 1 548.00 512.81 8.92 o 4 -1 1 2.34 2.06 0.99 o 5 -1 1 291.04 301.21 6.23 o 6 -1 1 315.33 328.59 6.72 o 7 -1 1 42.44 43.98 2.87 o 8 -1 1 16.15 22.39 3.58 o 9 -1 1 117.74 130.37 8.18 o 10 -1 1 35.91 25.32 4.42 o -10 0 1 55.13 41.09 5.73 o -9 0 1 137.89 146.61 20.18 o -8 0 1 0.35 2.67 1.84 o -7 0 1 163.53 159.69 10.71 o -6 0 1 197.72 242.71 10.86 o -5 0 1 16.49 19.28 1.07 o -4 0 1 1750.03 1813.57 48.37 o -3 0 1 13238.89 12822.58 897.58 o -2 0 1 21330.57 19603.56 598.61 o -1 0 1 5579.70 4113.50 1290.37 o 1 0 1 2850.03 1851.45 316.38 o 2 0 1 4362.73 4468.72 98.69 o 3 0 1 2.78 4.69 0.52 o 4 0 1 43.36 37.06 1.10 o 5 0 1 87.12 109.93 2.76 o 6 0 1 91.61 87.86 3.07 o 7 0 1 75.80 80.62 3.96 o 8 0 1 44.41 40.54 2.70 o 9 0 1 2.58 12.81 3.70 o 10 0 1 52.58 59.19 8.12 o -10 1 1 47.68 48.76 5.82 o -9 1 1 451.73 465.00 19.20 o -8 1 1 9.01 8.82 2.42 o -7 1 1 449.90 475.51 15.34 o -6 1 1 1263.07 1315.88 29.14 o -5 1 1 1120.88 1065.09 24.50 o -4 1 1 3.39 4.31 1.07 o -3 1 1 1570.67 1623.79 28.41 o -2 1 1 2805.62 2836.31 49.69 o -1 1 1 30.65 29.38 1.38 o 0 1 1 628.17 197.08 11.53 o 1 1 1 1328.28 960.09 221.37 o 2 1 1 104.21 116.88 10.40 o 3 1 1 583.81 642.93 11.91 o 4 1 1 815.80 858.83 15.96 o 5 1 1 1812.79 1955.42 37.42 o 6 1 1 3100.97 3050.15 68.78 o 7 1 1 876.15 969.48 23.19 o 8 1 1 592.49 633.62 33.92 o 9 1 1 97.79 105.98 4.91 o 10 1 1 26.36 31.43 3.97 o 11 1 1 13.68 19.24 3.26 o -10 2 1 181.36 160.64 12.20 o -9 2 1 199.84 185.52 12.13 o -8 2 1 50.07 49.75 3.28 o -7 2 1 156.43 171.21 5.63 o -6 2 1 98.02 85.25 5.97 o -5 2 1 8.50 9.72 0.93 o -4 2 1 13.90 13.47 2.17 o -3 2 1 29.38 42.07 1.64 o -2 2 1 3.42 1.36 1.02 o -1 2 1 3299.46 3263.48 68.51 o 0 2 1 2409.31 2399.70 44.39 o 1 2 1 12885.22 11187.18 342.54 o 2 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