#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217402.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_2217402_Fobs loop_ _publ_author_name 'Wei, Fang' 'Wang, Wen-Ju' 'Jin, Xiang-Jun' 'Mei, Ze-Min' 'Li, Xiao-Ping' _publ_section_title ; catena-Poly[[(dipyrido[3,2-a:2',3'-c]phenazine)cobalt(II)]-\m-biphenyl-2,2'-dicarboxylato] ; _journal_coeditor_code AT2538 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m379 _journal_volume 64 _journal_year 2008 _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 102.312 _cell_angle_gamma 90.000 _cell_length_a 9.3108 _cell_length_b 12.5205 _cell_length_c 21.8314 _exptl_crystal_F_000 891.00 _reflns_d_resolution_high 0.8039 _cod_data_source_file at2538Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.59 _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 2 0 0 24581.35 23739.68 264.76 o 3 0 0 1715.54 1515.93 66.53 o 4 0 0 1458.91 1706.87 81.54 o 5 0 0 1243.09 1070.53 75.27 o 6 0 0 610.78 710.71 75.15 o 7 0 0 2.17 46.03 80.39 o 8 0 0 134.33 45.62 121.43 o 9 0 0 1.40 18.94 120.35 o 10 0 0 5.68 -6.67 155.80 o 11 0 0 70.69 -19.68 171.97 o 1 1 0 2560.74 2573.63 75.07 o 2 1 0 8912.76 8584.79 181.92 o 3 1 0 98.55 121.03 21.68 o 4 1 0 3.61 10.31 14.66 o 5 1 0 1723.04 1718.42 65.24 o 6 1 0 2668.31 2678.50 88.77 o 7 1 0 2061.61 2118.49 114.11 o 8 1 0 3035.86 3094.32 242.66 o 9 1 0 546.67 567.70 149.86 o 10 1 0 279.11 255.01 139.18 o 11 1 0 145.59 205.59 146.39 o 0 2 0 4738.52 4380.21 144.68 o 1 2 0 21236.15 21630.86 561.17 o 2 2 0 3215.42 2849.20 67.48 o 3 2 0 604.03 755.24 40.40 o 4 2 0 681.58 550.18 41.72 o 5 2 0 3672.79 3726.78 94.24 o 6 2 0 5271.92 5137.81 141.04 o 7 2 0 699.10 891.07 87.10 o 8 2 0 4.78 -11.45 74.58 o 9 2 0 169.99 230.23 118.28 o 10 2 0 111.46 27.40 106.74 o 11 2 0 4.86 39.56 121.33 o 1 3 0 204.47 279.93 30.70 o 2 3 0 317.12 300.64 31.29 o 3 3 0 1.66 -1.10 13.77 o 4 3 0 543.47 602.31 43.59 o 5 3 0 440.94 522.51 46.74 o 6 3 0 464.24 478.46 66.44 o 7 3 0 125.08 122.60 48.96 o 8 3 0 97.02 54.44 62.26 o 9 3 0 936.78 971.40 177.29 o 10 3 0 371.09 320.60 142.03 o 11 3 0 4.24 -31.27 116.11 o 0 4 0 710.02 749.33 73.23 o 1 4 0 2842.95 2631.58 71.73 o 2 4 0 581.95 802.19 45.50 o 3 4 0 1155.79 1036.27 50.25 o 4 4 0 175.33 187.37 30.32 o 5 4 0 121.01 51.48 31.02 o 6 4 0 469.29 592.45 70.98 o 7 4 0 1277.72 1208.43 105.47 o 8 4 0 125.34 90.44 68.65 o 9 4 0 20.92 -34.12 81.79 o 10 4 0 63.70 82.27 113.43 o 1 5 0 114.10 155.70 28.07 o 2 5 0 56.90 94.17 26.50 o 3 5 0 2618.89 2588.91 79.08 o 4 5 0 665.41 677.06 49.47 o 5 5 0 974.03 973.14 81.15 o 6 5 0 148.56 169.81 50.18 o 7 5 0 141.61 94.37 53.15 o 8 5 0 114.32 108.16 65.90 o 9 5 0 338.33 319.43 121.93 o 10 5 0 0.47 -10.78 136.12 o 0 6 0 177.10 81.04 45.26 o 1 6 0 2480.11 2728.24 87.81 o 2 6 0 290.31 199.74 35.96 o 3 6 0 2343.86 2500.65 80.71 o 4 6 0 46.69 41.25 25.24 o 5 6 0 0.79 -3.18 31.57 o 6 6 0 62.46 119.63 59.82 o 7 6 0 10.47 -11.32 53.32 o 8 6 0 72.46 52.20 80.40 o 9 6 0 66.85 -1.76 89.27 o 10 6 0 17.98 70.22 150.14 o 1 7 0 1738.36 1819.16 93.98 o 2 7 0 149.91 159.62 36.74 o 3 7 0 152.07 92.95 35.28 o 4 7 0 1.47 22.87 43.42 o 5 7 0 33.72 42.93 49.22 o 6 7 0 238.76 154.06 71.05 o 7 7 0 8.19 14.65 61.74 o 8 7 0 137.42 70.41 93.46 o 9 7 0 99.62 90.59 96.96 o 10 7 0 12.67 4.58 148.05 o 0 8 0 134.13 44.77 58.43 o 1 8 0 19.94 13.81 29.36 o 2 8 0 259.85 287.41 48.85 o 3 8 0 197.17 167.49 48.04 o 4 8 0 104.59 68.54 53.87 o 5 8 0 63.75 -4.85 48.44 o 6 8 0 249.74 221.43 83.37 o 7 8 0 3.94 14.54 63.89 o 8 8 0 47.70 -11.93 85.67 o 9 8 0 277.03 344.09 139.31 o 1 9 0 126.99 115.58 45.78 o 2 9 0 465.12 438.30 68.54 o 3 9 0 21.57 -12.29 47.90 o 4 9 0 14.77 17.58 56.07 o 5 9 0 164.56 175.45 71.99 o 6 9 0 96.21 123.91 78.18 o 7 9 0 8.07 42.57 72.89 o 8 9 0 11.96 -76.68 77.32 o 9 9 0 19.34 56.75 112.62 o 0 10 0 0.04 -33.13 51.59 o 1 10 0 212.87 291.73 67.46 o 2 10 0 143.94 104.29 52.01 o 3 10 0 14.66 -7.95 57.75 o 4 10 0 0.23 16.81 79.90 o 5 10 0 152.31 229.57 102.29 o 6 10 0 237.19 259.13 114.08 o 7 10 0 38.11 23.27 77.18 o 8 10 0 17.59 27.00 100.05 o 1 11 0 1230.33 1217.09 120.33 o 2 11 0 0.65 8.19 61.42 o 3 11 0 62.07 93.01 77.16 o 4 11 0 62.21 106.43 99.54 o 5 11 0 1.31 31.33 92.94 o 6 11 0 4.74 39.16 96.85 o 7 11 0 4.04 49.04 95.49 o 0 12 0 931.76 737.07 149.58 o 1 12 0 572.41 602.09 98.38 o 2 12 0 87.55 10.14 65.39 o 3 12 0 173.79 177.95 200.48 o 4 12 0 19.63 -16.93 89.53 o 5 12 0 10.77 -16.48 96.26 o 6 12 0 3.97 15.33 101.87 o 7 12 0 2.14 8.83 147.98 o 1 13 0 1.86 6.79 72.09 o 2 13 0 0.02 13.92 71.85 o 3 13 0 6.52 -21.81 88.48 o 4 13 0 22.68 14.72 103.27 o 5 13 0 70.82 160.35 123.58 o 6 13 0 0.07 32.35 151.22 o 0 14 0 57.48 5.04 93.57 o 1 14 0 56.97 89.60 88.48 o 2 14 0 50.82 -3.07 81.72 o 3 14 0 61.03 97.38 109.45 o 4 14 0 9.41 59.47 117.67 o 1 15 0 0.42 55.71 93.48 o 2 15 0 0.48 1.14 83.76 o -11 1 1 2.28 -59.87 112.49 o -10 1 1 0.22 -10.30 88.68 o -9 1 1 133.73 113.68 99.72 o -8 1 1 133.37 86.64 85.09 o -7 1 1 40.42 59.92 33.93 o -6 1 1 312.29 361.92 41.59 o -5 1 1 754.88 586.01 48.09 o -4 1 1 355.33 489.78 40.30 o -3 1 1 233.17 252.45 29.34 o -2 1 1 753.26 610.42 30.47 o -1 1 1 12274.57 11017.92 219.01 o 0 1 1 3643.48 3338.15 69.74 o 1 1 1 213.80 227.33 25.43 o 2 1 1 625.34 484.87 33.47 o 3 1 1 708.89 918.14 44.12 o 4 1 1 289.98 250.16 28.61 o 5 1 1 233.63 200.59 30.46 o 6 1 1 133.00 68.38 26.79 o 7 1 1 66.41 93.68 50.51 o 8 1 1 442.75 427.61 126.00 o 9 1 1 5.28 5.48 90.51 o 10 1 1 9.89 39.69 113.36 o 11 1 1 0.55 12.30 111.21 o -11 2 1 22.02 -92.42 92.42 o -10 2 1 5.53 0.53 102.20 o -9 2 1 6.59 -49.38 78.82 o -8 2 1 25.32 -10.24 70.77 o -7 2 1 912.23 1035.25 81.17 o -6 2 1 547.07 539.98 57.71 o -5 2 1 1016.62 1050.02 53.22 o -4 2 1 677.32 767.76 47.76 o -3 2 1 73.78 80.93 19.79 o -2 2 1 7995.05 8340.33 113.32 o -1 2 1 835.37 733.33 36.10 o 0 2 1 7145.13 6449.65 127.27 o 1 2 1 2618.04 2627.31 85.80 o 2 2 1 554.52 499.03 31.24 o 3 2 1 81.44 41.83 18.03 o 4 2 1 2.95 11.14 17.92 o 5 2 1 325.31 390.83 39.60 o 6 2 1 1.59 -16.41 19.88 o 7 2 1 1028.76 975.11 110.25 o 8 2 1 305.15 242.68 80.41 o 9 2 1 63.91 27.52 95.41 o 10 2 1 0.22 -47.75 100.47 o 11 2 1 8.30 8.31 116.98 o -11 3 1 2.11 -30.83 108.01 o -10 3 1 1.74 18.04 106.24 o -9 3 1 268.98 74.32 90.24 o -8 3 1 104.86 42.49 54.65 o -7 3 1 129.07 106.87 40.51 o -6 3 1 68.85 9.95 31.57 o -5 3 1 969.37 1019.94 56.08 o -4 3 1 256.25 198.68 29.25 o -3 3 1 372.22 267.36 28.12 o -2 3 1 298.74 265.66 30.91 o -1 3 1 4769.40 4911.28 97.57 o 0 3 1 27790.95 25914.37 324.38 o 1 3 1 8981.27 9600.62 149.72 o 2 3 1 635.98 663.76 39.47 o 3 3 1 131.76 152.03 25.29 o 4 3 1 186.74 312.28 36.85 o 5 3 1 7.22 10.64 21.37 o 6 3 1 180.94 218.54 43.72 o 7 3 1 380.69 259.07 71.58 o 8 3 1 949.40 897.43 122.09 o 9 3 1 118.48 48.67 88.85 o 10 3 1 4.08 42.42 110.18 o -10 4 1 2.59 10.75 98.30 o -9 4 1 101.09 52.20 90.30 o -8 4 1 3.15 4.40 53.85 o -7 4 1 0.37 10.17 39.30 o -6 4 1 184.02 113.55 43.55 o -5 4 1 64.89 57.17 32.24 o -4 4 1 178.77 126.72 25.05 o -3 4 1 4108.74 4183.68 117.33 o -2 4 1 1189.49 1310.23 59.01 o -1 4 1 1565.27 1656.81 57.57 o 0 4 1 2198.50 2185.96 78.26 o 1 4 1 2232.47 2180.11 68.14 o 2 4 1 4.87 -1.69 15.81 o 3 4 1 7.95 6.07 16.50 o 4 4 1 1009.47 1000.91 57.87 o 5 4 1 1502.48 1389.28 72.52 o 6 4 1 742.15 763.68 80.99 o 7 4 1 1047.06 1039.93 118.52 o 8 4 1 567.97 587.53 107.18 o 9 4 1 56.44 79.15 93.12 o 10 4 1 38.83 -19.44 98.67 o -10 5 1 14.90 8.15 125.21 o -9 5 1 28.37 46.69 86.78 o -8 5 1 5.08 -5.50 55.52 o -7 5 1 645.50 671.31 87.79 o -6 5 1 853.61 920.52 87.94 o -5 5 1 2374.98 2445.81 115.00 o -4 5 1 192.82 222.72 31.73 o -3 5 1 672.39 478.16 47.66 o -2 5 1 62.61 62.21 22.74 o -1 5 1 581.68 594.94 42.80 o 0 5 1 2514.61 2857.68 105.26 o 1 5 1 114.98 60.17 22.52 o 2 5 1 6011.57 6504.12 131.52 o 3 5 1 12.68 21.28 20.03 o 4 5 1 87.91 68.00 26.45 o 5 5 1 42.06 73.74 38.30 o 6 5 1 202.57 176.17 52.87 o 7 5 1 44.47 43.28 50.92 o 8 5 1 6.45 -51.97 51.97 o 9 5 1 21.82 1.32 78.12 o 10 5 1 14.08 13.48 150.28 o -10 6 1 13.87 -121.84 131.14 o -9 6 1 0.64 2.00 87.72 o -8 6 1 1.32 13.39 75.68 o -7 6 1 17.92 -0.20 54.66 o -6 6 1 64.25 50.80 53.66 o -5 6 1 211.44 159.36 46.03 o -4 6 1 925.80 878.65 71.84 o -3 6 1 3443.61 3362.93 91.31 o -2 6 1 804.16 924.01 58.98 o -1 6 1 1990.33 1987.15 75.05 o 0 6 1 1059.44 952.92 71.07 o 1 6 1 6170.34 5994.06 129.45 o 2 6 1 10520.33 11117.55 184.69 o 3 6 1 670.33 627.71 48.71 o 4 6 1 1998.18 1985.76 82.22 o 5 6 1 2000.61 1755.54 132.32 o 6 6 1 336.70 420.97 88.26 o 7 6 1 219.14 200.22 77.09 o 8 6 1 50.06 24.56 86.18 o 9 6 1 18.40 -49.34 82.84 o 10 6 1 85.31 48.38 157.01 o -10 7 1 22.78 -5.66 147.51 o -9 7 1 172.15 204.26 121.19 o -8 7 1 299.60 211.84 104.90 o -7 7 1 855.79 849.74 127.70 o -6 7 1 1576.49 1522.32 142.33 o -5 7 1 699.34 798.19 105.99 o -4 7 1 863.38 684.16 93.45 o -3 7 1 13.04 6.25 27.14 o -2 7 1 1442.61 1396.74 75.49 o -1 7 1 150.66 102.18 29.61 o 0 7 1 77.18 35.67 31.57 o 1 7 1 151.95 175.82 36.34 o 2 7 1 1075.58 968.21 68.47 o 3 7 1 92.21 136.85 36.77 o 4 7 1 636.49 609.18 90.18 o 5 7 1 59.26 2.62 42.32 o 6 7 1 10.01 -12.60 54.63 o 7 7 1 27.10 -35.86 54.82 o 8 7 1 26.25 -33.20 66.46 o 9 7 1 1.50 -14.19 89.52 o -9 8 1 66.16 7.58 100.28 o -8 8 1 1.64 -18.67 87.06 o -7 8 1 25.84 -31.75 60.22 o -6 8 1 84.15 89.20 69.15 o -5 8 1 103.91 142.53 64.41 o -4 8 1 346.51 390.44 80.87 o -3 8 1 513.30 515.27 64.51 o -2 8 1 2112.17 2029.09 92.88 o -1 8 1 921.50 938.24 84.54 o 0 8 1 465.53 456.50 65.53 o 1 8 1 368.97 434.53 64.54 o 2 8 1 655.94 658.72 63.44 o 3 8 1 1506.09 1669.73 96.88 o 4 8 1 1537.04 1455.76 131.07 o 5 8 1 314.42 334.86 81.74 o 6 8 1 97.52 31.78 68.19 o 7 8 1 702.67 648.73 123.05 o 8 8 1 141.99 167.30 108.30 o 9 8 1 2.70 16.71 93.59 o -9 9 1 7.10 -79.67 93.11 o -8 9 1 299.33 237.26 124.05 o -7 9 1 40.14 33.81 75.46 o -6 9 1 8.10 -17.74 56.08 o -5 9 1 477.39 530.64 102.21 o -4 9 1 675.57 691.55 104.08 o -3 9 1 1419.95 1461.31 175.59 o -2 9 1 134.32 201.06 54.12 o -1 9 1 264.94 216.77 54.05 o 0 9 1 159.78 229.89 55.34 o 1 9 1 62.88 62.81 41.37 o 2 9 1 95.75 136.43 48.48 o 3 9 1 17.78 -15.69 51.75 o 4 9 1 51.96 112.11 63.31 o 5 9 1 133.86 139.33 74.93 o 6 9 1 352.28 313.90 100.73 o 7 9 1 68.67 14.44 71.86 o 8 9 1 4.90 7.14 94.69 o 9 9 1 14.11 -17.74 105.43 o -8 10 1 40.94 -4.43 87.00 o -7 10 1 6.53 35.00 77.51 o -6 10 1 322.84 224.82 113.32 o -5 10 1 153.18 95.55 91.08 o -4 10 1 213.99 299.35 114.25 o -3 10 1 225.61 317.45 112.04 o -2 10 1 1286.01 1301.94 113.90 o -1 10 1 157.74 105.33 50.93 o 0 10 1 150.01 130.13 63.14 o 1 10 1 9.40 7.18 43.24 o 2 10 1 606.46 604.96 87.63 o 3 10 1 824.34 701.21 116.97 o 4 10 1 601.52 749.40 156.21 o 5 10 1 193.25 136.17 91.01 o 6 10 1 70.00 39.18 91.33 o 7 10 1 1.22 -12.81 76.99 o 8 10 1 37.45 -5.74 106.86 o -8 11 1 23.38 148.66 166.92 o -7 11 1 44.93 97.46 116.05 o -6 11 1 58.80 92.17 108.51 o -5 11 1 72.03 202.75 116.12 o -4 11 1 241.77 301.43 131.99 o -3 11 1 215.32 225.61 133.29 o -2 11 1 580.93 625.86 116.61 o -1 11 1 141.67 207.83 68.04 o 0 11 1 356.21 352.58 79.52 o 1 11 1 10.66 -7.26 50.07 o 2 11 1 37.57 59.98 70.20 o 3 11 1 9.33 -2.64 66.47 o 4 11 1 51.54 38.57 92.68 o 5 11 1 68.70 37.62 90.51 o 6 11 1 145.57 182.39 120.87 o 7 11 1 74.97 40.49 107.22 o -7 12 1 0.37 79.79 161.87 o -6 12 1 12.26 46.99 109.12 o -5 12 1 109.04 126.12 119.58 o -4 12 1 145.15 145.69 111.27 o -3 12 1 155.74 205.60 115.79 o -2 12 1 120.31 171.91 86.36 o -1 12 1 409.04 385.31 85.43 o 0 12 1 121.96 142.24 64.88 o 1 12 1 497.12 401.15 88.51 o 2 12 1 51.05 132.66 85.25 o 3 12 1 156.94 163.28 89.57 o 4 12 1 222.52 235.07 130.61 o 5 12 1 12.89 -54.45 96.93 o 6 12 1 164.83 191.30 124.85 o 7 12 1 27.83 37.54 143.47 o -6 13 1 35.94 92.39 147.65 o -5 13 1 2.20 13.10 115.28 o -4 13 1 10.83 18.71 111.62 o -3 13 1 24.44 32.67 86.68 o -2 13 1 208.38 291.94 106.49 o -1 13 1 207.36 185.27 90.01 o 0 13 1 8.66 20.66 58.69 o 1 13 1 0.04 14.33 69.00 o 2 13 1 0.07 1.41 72.71 o 3 13 1 23.91 47.12 86.94 o 4 13 1 3.98 -68.39 101.48 o 5 13 1 86.25 91.71 124.05 o 6 13 1 9.66 -25.67 138.55 o -4 14 1 38.97 61.31 114.01 o -3 14 1 65.02 111.51 122.87 o -2 14 1 14.94 -34.64 73.57 o -1 14 1 3.12 10.74 81.23 o 0 14 1 49.38 46.65 69.76 o 1 14 1 108.97 54.78 90.29 o 2 14 1 30.64 48.36 84.69 o 3 14 1 22.91 49.15 110.98 o 4 14 1 11.70 -9.83 124.15 o -2 15 1 12.96 47.29 94.70 o -1 15 1 3.51 -0.69 89.98 o 0 15 1 0.19 56.06 124.16 o 1 15 1 0.97 -47.35 82.73 o 2 15 1 1.76 11.39 82.46 o -11 0 2 16.22 73.92 176.22 o -10 0 2 5.93 -34.57 135.99 o -9 0 2 289.04 293.07 170.96 o -8 0 2 193.36 192.66 129.32 o -7 0 2 339.08 350.76 93.30 o -6 0 2 220.95 155.55 43.56 o -5 0 2 1941.56 1875.38 110.04 o -4 0 2 159.16 183.37 40.90 o -3 0 2 424.54 318.95 41.17 o -2 0 2 20052.57 19448.32 223.08 o -1 0 2 9238.68 9548.19 166.45 o 0 0 2 312.45 375.69 37.33 o 2 0 2 18934.62 17858.53 645.91 o 3 0 2 2989.79 2860.99 126.31 o 4 0 2 7008.05 6752.04 154.54 o 5 0 2 7661.19 8304.74 264.02 o 6 0 2 1687.78 1589.75 135.11 o 7 0 2 1032.84 1119.18 132.40 o 8 0 2 104.54 60.31 126.02 o 9 0 2 31.19 77.16 148.79 o 10 0 2 2.47 35.99 135.05 o 11 0 2 1.96 -142.93 142.93 o -11 1 2 192.35 196.08 140.64 o -10 1 2 671.33 692.84 175.98 o -9 1 2 823.23 804.37 173.89 o -8 1 2 994.52 1014.38 159.32 o -7 1 2 3843.81 3997.49 156.79 o -6 1 2 1673.94 1690.34 71.30 o -5 1 2 5651.03 5443.92 171.83 o -4 1 2 1021.85 903.60 48.56 o -3 1 2 5053.18 5069.54 100.20 o -2 1 2 29.07 49.34 12.22 o -1 1 2 10700.81 10826.39 135.71 o 0 1 2 5701.86 5561.62 105.41 o 1 1 2 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