#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207623.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_2207623_Fobs loop_ _publ_author_name 'Hao, Xiang-Rong' 'Su, Zhong-Min' 'Zhao, Ya-Hui' 'Shao, Kui-Zhan' 'Wang, Yong' _publ_section_title ; Poly[bis(4,4'-bipyridine)(\m~3~-4,4'-dicarboxybiphenyl-3,3'-dicarboxylato)cobalt(II)] ; _journal_coeditor_code RN6063 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2477 _journal_page_last m2479 _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 105.925 _cell_angle_gamma 90.000 _cell_length_a 11.9781 _cell_length_b 24.0940 _cell_length_c 10.7056 _exptl_crystal_F_000 1435.73 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file rn6063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H01 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 613.11 _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 4 0 0 199.96 113.05 76.26 o 5 0 0 2598.24 2164.54 84.13 o 6 0 0 16546.54 14564.53 602.98 o 7 0 0 6258.40 5727.40 100.17 o 8 0 0 5811.64 5707.06 104.42 o 9 0 0 114.82 87.15 28.82 o 10 0 0 1497.20 1621.12 56.26 o 11 0 0 112.55 144.54 74.06 o 12 0 0 253.68 169.88 78.93 o 13 0 0 228.79 300.77 106.54 o 14 0 0 545.27 611.29 131.87 o 1 1 0 2788.59 2669.18 41.88 o 2 1 0 266.28 256.26 16.34 o 3 1 0 2.44 -5.15 7.79 o 4 1 0 71.86 70.97 13.65 o 5 1 0 1910.96 2012.64 33.67 o 6 1 0 2.52 -1.16 11.10 o 7 1 0 3.42 8.03 13.24 o 8 1 0 6.17 -2.13 15.73 o 9 1 0 47.79 30.93 19.42 o 10 1 0 8.38 10.76 21.83 o 11 1 0 733.64 689.73 51.38 o 12 1 0 285.06 312.71 72.43 o 13 1 0 31.78 41.44 69.01 o 14 1 0 0.92 -4.60 80.94 o 15 1 0 66.68 70.81 139.99 o 0 2 0 6179.54 6293.07 110.83 o 1 2 0 13559.26 12765.99 156.48 o 2 2 0 1864.08 1915.64 25.66 o 3 2 0 5.30 -5.47 5.47 o 4 2 0 2461.85 2577.90 33.69 o 5 2 0 4398.45 3825.26 117.72 o 6 2 0 3784.58 3876.14 92.20 o 7 2 0 6238.88 6172.77 92.87 o 8 2 0 2919.85 2740.67 84.22 o 9 2 0 234.08 221.98 21.71 o 10 2 0 18.17 18.82 25.00 o 11 2 0 126.75 104.50 59.74 o 12 2 0 2043.25 2075.24 218.27 o 13 2 0 12.97 32.88 69.47 o 14 2 0 139.66 233.86 121.48 o 15 2 0 8.98 11.69 121.48 o 1 3 0 2.49 4.98 4.29 o 2 3 0 2446.16 2317.35 30.49 o 3 3 0 585.98 709.61 14.19 o 4 3 0 203.73 239.13 12.21 o 5 3 0 1752.51 2081.45 31.23 o 6 3 0 1633.50 1639.79 29.46 o 7 3 0 2616.80 2431.34 48.66 o 8 3 0 2398.28 2307.90 45.35 o 9 3 0 1186.99 1295.73 36.38 o 10 3 0 3.53 5.89 24.75 o 11 3 0 18.66 -1.43 41.13 o 12 3 0 21.29 39.11 59.03 o 13 3 0 1202.82 1092.99 120.83 o 14 3 0 52.65 143.57 119.53 o 15 3 0 358.83 398.54 149.74 o 0 4 0 45213.97 41066.44 581.09 o 1 4 0 7608.63 6810.27 120.34 o 2 4 0 471.34 426.54 13.03 o 3 4 0 3065.72 3202.55 46.98 o 4 4 0 10.64 0.92 7.61 o 5 4 0 1021.93 919.83 19.89 o 6 4 0 169.84 155.25 13.10 o 7 4 0 1682.44 1758.39 33.46 o 8 4 0 4.48 -8.43 16.61 o 9 4 0 0.51 -6.43 21.92 o 10 4 0 9.15 27.91 29.17 o 11 4 0 61.08 60.25 35.66 o 12 4 0 432.88 500.46 55.45 o 13 4 0 824.68 700.62 112.06 o 14 4 0 14.48 60.09 119.53 o 15 4 0 43.62 31.51 141.29 o 1 5 0 7917.47 7907.97 91.24 o 2 5 0 4719.36 5347.96 99.81 o 3 5 0 1330.18 1454.96 24.57 o 4 5 0 2142.06 2501.39 37.73 o 5 5 0 6443.08 6422.26 74.00 o 6 5 0 1338.64 1378.66 43.26 o 7 5 0 2.22 9.69 13.93 o 8 5 0 3372.40 3309.92 60.56 o 9 5 0 3894.40 3803.71 79.43 o 10 5 0 514.70 551.27 37.86 o 11 5 0 51.08 43.82 34.76 o 12 5 0 297.77 233.42 69.53 o 13 5 0 4.66 -11.69 101.67 o 14 5 0 255.68 352.42 128.95 o 0 6 0 5993.56 5741.35 111.73 o 1 6 0 711.31 673.22 20.53 o 2 6 0 2094.58 2029.61 46.41 o 3 6 0 153.49 130.16 11.97 o 4 6 0 2155.97 2454.44 37.64 o 5 6 0 130.56 158.19 11.80 o 6 6 0 454.49 534.49 18.15 o 7 6 0 1670.46 1638.68 32.97 o 8 6 0 2808.32 2969.75 53.83 o 9 6 0 0.22 -11.24 22.37 o 10 6 0 8.16 -9.78 29.87 o 11 6 0 110.42 120.99 42.04 o 12 6 0 447.16 545.52 71.84 o 13 6 0 24.75 0.97 102.32 o 14 6 0 275.21 253.03 129.60 o 1 7 0 514.05 571.92 23.25 o 2 7 0 334.18 305.02 13.97 o 3 7 0 970.30 875.34 38.58 o 4 7 0 1768.52 1717.27 35.00 o 5 7 0 1300.57 1318.97 37.67 o 6 7 0 30.64 35.90 12.84 o 7 7 0 723.22 744.67 23.29 o 8 7 0 25.30 25.55 20.03 o 9 7 0 503.37 528.93 30.32 o 10 7 0 389.75 436.94 43.73 o 11 7 0 1.27 -31.40 41.04 o 12 7 0 10.48 -21.91 65.35 o 13 7 0 96.35 15.72 79.97 o 14 7 0 1.74 39.95 125.38 o 0 8 0 4706.22 4376.35 87.73 o 1 8 0 5712.34 5249.19 714.88 o 2 8 0 2141.74 1936.53 30.40 o 3 8 0 776.07 684.84 49.60 o 4 8 0 5583.75 5496.94 81.12 o 5 8 0 54.04 79.95 16.25 o 6 8 0 2596.06 2645.45 40.52 o 7 8 0 10142.94 10170.31 116.25 o 8 8 0 835.04 866.76 31.26 o 9 8 0 600.01 581.21 34.00 o 10 8 0 238.09 236.45 40.42 o 11 8 0 199.97 142.40 43.96 o 12 8 0 61.58 121.06 66.92 o 13 8 0 102.73 110.87 76.38 o 14 8 0 155.63 202.68 132.52 o 1 9 0 1156.07 1282.23 31.19 o 2 9 0 5.09 2.98 8.97 o 3 9 0 1418.82 1707.68 35.47 o 4 9 0 3.99 25.86 13.89 o 5 9 0 22.63 11.68 15.28 o 6 9 0 201.13 232.32 17.63 o 7 9 0 31.19 44.94 19.04 o 8 9 0 181.70 167.98 26.17 o 9 9 0 75.19 41.07 27.59 o 10 9 0 253.31 273.25 43.37 o 11 9 0 338.94 379.30 51.65 o 12 9 0 43.40 143.68 73.30 o 13 9 0 3.47 -20.87 79.97 o 14 9 0 14.21 -14.94 128.95 o 0 10 0 28056.24 27212.27 578.16 o 1 10 0 6455.26 6645.81 82.37 o 2 10 0 8974.32 9358.68 140.59 o 3 10 0 746.88 958.56 22.36 o 4 10 0 513.89 361.72 26.72 o 5 10 0 2668.31 2542.17 49.96 o 6 10 0 1058.00 1031.56 34.22 o 7 10 0 2898.47 2769.91 58.56 o 8 10 0 1310.79 1304.68 42.78 o 9 10 0 22.91 6.42 31.50 o 10 10 0 113.40 112.31 40.44 o 11 10 0 383.91 425.56 52.39 o 12 10 0 117.92 203.49 72.80 o 13 10 0 518.50 530.48 88.87 o 14 10 0 210.65 286.35 96.55 o 1 11 0 3303.36 3336.83 48.10 o 2 11 0 2947.68 3031.80 45.40 o 3 11 0 529.78 538.40 17.84 o 4 11 0 1651.44 1779.63 40.52 o 5 11 0 363.73 395.41 23.41 o 6 11 0 3.65 -7.92 19.50 o 7 11 0 820.44 824.27 34.44 o 8 11 0 1883.82 1889.68 51.06 o 9 11 0 620.75 615.41 55.10 o 10 11 0 392.44 575.48 65.44 o 11 11 0 36.56 59.13 45.53 o 12 11 0 148.61 76.61 72.77 o 13 11 0 3.01 0.25 80.15 o 14 11 0 0.21 16.57 151.36 o 0 12 0 7395.00 7466.27 146.29 o 1 12 0 9215.52 9591.34 128.97 o 2 12 0 3.06 5.15 11.43 o 3 12 0 86.49 78.57 13.25 o 4 12 0 4.22 4.51 13.15 o 5 12 0 4073.04 4185.00 81.55 o 6 12 0 1838.89 1778.20 46.27 o 7 12 0 8.18 -7.72 23.84 o 8 12 0 139.22 139.24 28.94 o 9 12 0 227.81 226.12 40.48 o 10 12 0 0.63 17.14 41.55 o 11 12 0 345.23 336.42 54.46 o 12 12 0 402.74 480.26 62.50 o 13 12 0 299.62 242.83 88.42 o 14 12 0 1.40 5.20 150.39 o 1 13 0 2486.51 2570.80 46.35 o 2 13 0 6401.00 6346.01 106.79 o 3 13 0 2551.41 2261.30 57.75 o 4 13 0 268.82 251.10 24.66 o 5 13 0 243.13 233.20 36.61 o 6 13 0 206.98 207.20 27.57 o 7 13 0 1346.94 1240.62 42.52 o 8 13 0 1387.69 1404.96 62.68 o 9 13 0 1861.33 1971.09 70.02 o 10 13 0 116.03 118.73 45.18 o 11 13 0 685.96 635.58 59.15 o 12 13 0 5.00 -30.80 57.96 o 13 13 0 70.58 67.84 91.88 o 14 13 0 200.90 218.60 161.43 o 0 14 0 176.80 171.88 24.09 o 1 14 0 200.97 216.10 17.36 o 2 14 0 930.36 1091.86 36.13 o 3 14 0 17.83 -2.33 17.33 o 4 14 0 675.90 720.08 67.60 o 5 14 0 782.69 894.92 34.66 o 6 14 0 424.84 377.29 36.05 o 7 14 0 668.82 625.57 35.54 o 8 14 0 6.72 2.25 29.78 o 9 14 0 3.62 7.81 39.48 o 10 14 0 89.19 57.66 44.20 o 11 14 0 141.17 152.98 55.84 o 12 14 0 7.93 10.53 61.05 o 13 14 0 1.99 59.16 98.58 o 1 15 0 403.54 372.57 21.14 o 2 15 0 3403.91 3239.07 98.93 o 3 15 0 2174.18 2207.87 49.41 o 4 15 0 1259.87 1307.47 38.94 o 5 15 0 1768.95 1741.35 49.55 o 6 15 0 28.71 23.04 25.30 o 7 15 0 9.44 27.35 28.41 o 8 15 0 949.34 1046.59 55.34 o 9 15 0 1997.62 2028.54 76.12 o 10 15 0 328.97 317.65 52.52 o 11 15 0 334.66 389.16 77.70 o 12 15 0 0.02 -13.24 63.53 o 13 15 0 5.63 66.26 144.54 o 0 16 0 4663.64 4796.39 108.12 o 1 16 0 3526.64 3468.95 60.56 o 2 16 0 417.73 398.27 28.32 o 3 16 0 105.02 77.30 21.51 o 4 16 0 166.12 138.41 24.82 o 5 16 0 129.84 113.83 25.41 o 6 16 0 184.14 191.13 30.09 o 7 16 0 380.66 381.81 35.33 o 8 16 0 505.09 556.08 50.58 o 9 16 0 779.21 712.37 55.03 o 10 16 0 105.04 117.59 51.84 o 11 16 0 12.06 27.49 56.48 o 12 16 0 9.13 21.56 65.85 o 1 17 0 109.84 143.62 25.34 o 2 17 0 101.57 127.06 26.39 o 3 17 0 1292.05 1174.52 51.94 o 4 17 0 445.47 523.41 37.79 o 5 17 0 618.29 646.71 35.43 o 6 17 0 955.05 898.86 41.35 o 7 17 0 98.07 67.55 32.20 o 8 17 0 399.96 396.13 47.26 o 9 17 0 553.50 567.18 54.82 o 10 17 0 627.82 600.01 60.47 o 11 17 0 615.32 725.60 71.93 o 12 17 0 2.05 7.76 64.96 o 0 18 0 1530.76 1512.64 84.13 o 1 18 0 2146.05 2205.39 59.68 o 2 18 0 30.13 32.26 26.67 o 3 18 0 22.73 20.62 27.01 o 4 18 0 9.97 15.48 25.83 o 5 18 0 83.82 90.45 28.32 o 6 18 0 1470.18 1377.23 49.96 o 7 18 0 1400.07 1399.43 51.68 o 8 18 0 696.86 692.25 55.57 o 9 18 0 4.35 36.93 47.99 o 10 18 0 207.51 168.96 56.62 o 11 18 0 215.91 192.83 61.79 o 12 18 0 93.25 130.05 74.71 o 1 19 0 210.05 189.71 36.08 o 2 19 0 0.05 9.43 28.40 o 3 19 0 1988.28 1829.90 65.86 o 4 19 0 2441.42 2486.54 70.08 o 5 19 0 0.59 21.38 29.14 o 6 19 0 52.25 38.17 32.60 o 7 19 0 49.18 43.74 35.05 o 8 19 0 193.60 169.49 48.51 o 9 19 0 20.51 -0.19 50.40 o 10 19 0 21.47 -0.66 53.84 o 11 19 0 17.24 -41.76 63.29 o 12 19 0 5.79 -52.94 99.72 o 0 20 0 30.55 49.05 49.70 o 1 20 0 17.91 14.68 34.56 o 2 20 0 282.34 333.80 34.56 o 3 20 0 185.02 160.28 33.49 o 4 20 0 594.70 661.52 58.37 o 5 20 0 90.53 90.25 36.68 o 6 20 0 706.48 747.49 44.55 o 7 20 0 3.35 31.16 36.18 o 8 20 0 2.41 -16.93 46.89 o 9 20 0 6.39 -3.03 53.91 o 10 20 0 39.77 63.92 60.31 o 11 20 0 20.99 18.13 63.72 o 12 20 0 2.23 44.82 117.26 o 1 21 0 1096.19 1075.16 60.46 o 2 21 0 1235.82 1048.43 121.32 o 3 21 0 824.12 864.19 58.98 o 4 21 0 235.03 172.08 36.69 o 5 21 0 17.98 -1.05 37.28 o 6 21 0 572.33 481.35 47.92 o 7 21 0 869.67 880.09 65.65 o 8 21 0 208.84 101.02 49.54 o 9 21 0 827.09 815.94 67.96 o 10 21 0 504.56 514.53 69.56 o 11 21 0 4.31 7.37 82.94 o 0 22 0 72.95 43.20 57.17 o 1 22 0 294.95 281.27 47.29 o 2 22 0 1395.04 1457.58 69.71 o 3 22 0 25.96 34.68 43.19 o 4 22 0 131.08 75.94 49.70 o 5 22 0 317.72 333.82 45.06 o 6 22 0 10.50 21.83 44.32 o 7 22 0 126.48 92.38 57.83 o 8 22 0 14.83 60.68 62.12 o 9 22 0 39.22 52.88 69.82 o 10 22 0 6.51 -21.81 73.43 o 11 22 0 30.53 -78.93 110.76 o 1 23 0 1186.21 1175.44 87.86 o 2 23 0 2116.80 2146.95 84.61 o 3 23 0 1523.85 1474.90 75.12 o 4 23 0 835.89 806.87 64.71 o 5 23 0 735.66 668.90 54.33 o 6 23 0 1.55 28.57 47.44 o 7 23 0 80.20 150.61 66.51 o 8 23 0 258.23 260.29 74.22 o 9 23 0 323.02 462.98 124.24 o 10 23 0 90.13 192.01 86.11 o 0 24 0 1322.68 1283.33 102.32 o 1 24 0 235.10 263.95 53.37 o 2 24 0 460.84 431.63 57.43 o 3 24 0 0.16 -15.91 48.79 o 4 24 0 87.21 69.74 55.68 o 5 24 0 11.64 3.57 53.80 o 6 24 0 145.91 122.26 52.20 o 7 24 0 77.22 87.20 69.60 o 8 24 0 22.99 75.18 81.85 o 9 24 0 0.03 1.82 79.57 o 10 24 0 0.15 20.14 137.39 o 1 25 0 244.56 138.90 53.97 o 2 25 0 297.35 243.00 55.33 o 3 25 0 3296.44 3273.23 115.87 o 4 25 0 2499.14 2537.30 138.21 o 5 25 0 202.80 120.37 62.91 o 6 25 0 131.38 94.23 67.47 o 7 25 0 168.30 219.26 76.67 o 8 25 0 151.76 117.66 80.75 o 9 25 0 149.32 202.29 85.08 o 0 26 0 3.05 -4.55 82.18 o 1 26 0 410.96 363.66 101.99 o 2 26 0 270.47 147.12 56.84 o 3 26 0 1.30 29.36 60.74 o 4 26 0 22.66 30.41 62.35 o 5 26 0 23.55 54.84 66.60 o 6 26 0 563.53 443.37 112.71 o 7 26 0 373.36 278.36 113.36 o 8 26 0 60.72 83.15 116.93 o 9 26 0 0.04 -16.89 139.34 o 1 27 0 617.08 659.24 98.42 o 2 27 0 227.62 166.88 64.13 o 3 27 0 706.17 791.76 78.32 o 4 27 0 734.07 738.29 79.32 o 5 27 0 7.59 33.56 67.75 o 6 27 0 16.58 20.14 97.12 o 7 27 0 95.68 26.31 103.61 o 0 28 0 1687.23 1808.55 141.94 o 1 28 0 383.57 361.90 85.10 o 2 28 0 4.00 9.77 64.37 o 3 28 0 110.34 81.92 68.44 o 4 28 0 0.80 7.24 65.89 o 5 28 0 51.41 33.86 77.06 o 6 28 0 270.96 297.20 121.15 o 1 29 0 149.37 115.89 75.68 o 2 29 0 258.93 314.22 75.89 o 3 29 0 8.16 1.17 72.13 o 4 29 0 90.26 90.39 80.43 o 5 29 0 18.26 45.18 77.67 o 0 30 0 144.20 96.47 103.61 o 1 30 0 11.79 -2.93 73.71 o 2 30 0 44.57 42.39 82.22 o 3 30 0 98.53 157.80 81.32 o 4 30 0 168.48 85.10 125.38 o 1 31 0 160.34 207.23 88.88 o 2 31 0 284.11 427.13 123.75 o 3 31 0 115.36 140.64 129.92 o -15 1 1 109.01 148.11 132.85 o -14 1 1 20.12 72.11 111.41 o -13 1 1 239.67 256.45 86.56 o -12 1 1 179.86 154.10 58.69 o -11 1 1 289.76 328.56 38.28 o -10 1 1 1420.86 1441.96 48.09 o -9 1 1 1348.83 1410.78 32.86 o -8 1 1 215.95 197.43 26.32 o -7 1 1 1219.74 1274.71 30.71 o -6 1 1 9132.33 9128.53 110.41 o -5 1 1 346.60 272.13 24.25 o -4 1 1 206.48 185.96 8.87 o -3 1 1 2844.80 2519.88 40.44 o -2 1 1 758.68 771.13 15.15 o -1 1 1 4210.83 3586.36 158.99 o 0 1 1 5367.27 6296.20 107.71 o 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13.48 o 5 2 1 1867.39 2126.43 32.97 o 6 2 1 3129.43 3242.01 50.16 o 7 2 1 169.56 166.15 25.42 o 8 2 1 484.02 498.75 25.66 o 9 2 1 313.87 318.31 25.94 o 10 2 1 1094.06 1050.91 161.03 o 11 2 1 286.73 270.97 43.53 o 12 2 1 55.28 10.81 62.24 o 13 2 1 17.60 -1.53 71.99 o 14 2 1 467.92 358.27 133.17 o -15 3 1 97.61 183.52 137.72 o -14 3 1 14.32 20.46 112.06 o -13 3 1 129.36 157.21 99.72 o -12 3 1 120.89 75.11 47.60 o -11 3 1 443.03 520.40 47.54 o -10 3 1 45.41 63.65 25.42 o -9 3 1 155.43 171.26 20.28 o -8 3 1 58.12 86.07 16.74 o -7 3 1 659.74 673.36 20.12 o -6 3 1 34.56 31.46 10.93 o -5 3 1 7960.02 7550.10 83.75 o -4 3 1 194.41 156.21 9.75 o -3 3 1 2346.82 2137.05 33.49 o -2 3 1 2138.16 1984.10 49.60 o -1 3 1 10826.64 10178.68 172.81 o 0 3 1 345.83 454.28 16.77 o 1 3 1 87.29 78.41 7.79 o 2 3 1 9221.99 8591.13 130.80 o 3 3 1 54.21 38.73 7.15 o 4 3 1 462.65 404.40 13.33 o 5 3 1 108.60 76.46 11.55 o 6 3 1 36.73 71.09 13.34 o 7 3 1 167.92 189.97 17.04 o 8 3 1 2321.93 2134.38 48.76 o 9 3 1 8.33 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