#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226513.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_2226513_Fobs loop_ _publ_author_name 'Wang, Xiang-Cheng' 'Chen, Jing' 'Wang, Chun-Jie' 'Li, Chun-Xiang' _publ_section_title ; Bis(\m-3,5-dinitro-2-oxidobenzoato)-\k^3^O^1^,O^2^:O^1^;\k^3^O^1^:O^1^,O^2^-bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[l]phenanthrene-\k^2^N^7^,N^8^)cobalt(II)] ; _journal_coeditor_code HY2303 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m751 _journal_page_last m752 _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 102.690 _cell_angle_beta 107.282 _cell_angle_gamma 90.459 _cell_length_a 8.2943 _cell_length_b 11.0232 _cell_length_c 13.6139 _exptl_crystal_F_000 610.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.27 _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 2 0 0 250.91 251.57 14.86 o 3 0 0 33.85 18.04 9.01 o 4 0 0 472.31 535.02 37.68 o 5 0 0 437.14 412.40 18.01 o 6 0 0 41.29 39.65 13.75 o 7 0 0 4.34 12.74 22.29 o 8 0 0 1.95 0.00 24.41 o 9 0 0 269.58 236.71 35.03 o -9 1 0 349.30 339.67 33.97 o -8 1 0 141.97 221.85 30.78 o -7 1 0 313.19 369.39 31.84 o -6 1 0 593.22 514.54 18.13 o -5 1 0 360.61 381.48 17.97 o -4 1 0 78.00 111.28 9.38 o -3 1 0 16.84 23.86 8.61 o -2 1 0 97.02 97.73 11.68 o 2 1 0 3278.58 3306.47 41.40 o 3 1 0 3.65 6.90 9.76 o 4 1 0 1305.72 1255.66 25.89 o 5 1 0 458.15 449.93 16.70 o 6 1 0 2.72 2.56 14.62 o 7 1 0 38.97 35.03 24.41 o 8 1 0 88.63 104.02 31.84 o 9 1 0 77.88 78.55 30.78 o -9 2 0 361.21 436.26 37.15 o -8 2 0 358.05 392.74 32.91 o -7 2 0 5.11 0.00 11.35 o -6 2 0 13.47 17.89 12.74 o -5 2 0 409.07 335.27 16.58 o -4 2 0 55.88 45.12 7.70 o -3 2 0 263.43 215.10 8.58 o -2 2 0 2655.33 2831.45 25.48 o 2 2 0 6.54 2.12 12.74 o 3 2 0 2158.72 2050.75 41.40 o 4 2 0 477.94 533.58 30.78 o 5 2 0 1.92 9.25 11.94 o 6 2 0 100.44 98.72 26.54 o 7 2 0 81.45 90.22 25.48 o 8 2 0 151.90 160.28 32.91 o 9 2 0 156.43 174.08 35.03 o -9 3 0 304.54 360.90 32.91 o -8 3 0 66.14 53.07 16.31 o -7 3 0 264.95 264.87 15.89 o -6 3 0 735.12 640.51 22.69 o -5 3 0 434.56 438.77 13.81 o -4 3 0 225.73 311.08 10.05 o -3 3 0 738.95 832.57 11.66 o -2 3 0 3974.57 4181.12 52.01 o -1 3 0 752.69 758.95 22.29 o 0 3 0 6862.99 7090.60 45.64 o 1 3 0 671.03 714.37 22.29 o 2 3 0 2857.80 2912.66 46.70 o 3 3 0 3.80 0.00 15.92 o 4 3 0 335.77 265.37 23.35 o 5 3 0 7.69 2.89 13.45 o 6 3 0 179.86 211.23 30.78 o 7 3 0 643.32 680.40 45.64 o 8 3 0 89.78 111.45 35.03 o -9 4 0 7.36 17.62 15.70 o -8 4 0 92.00 98.06 17.66 o -7 4 0 409.94 393.81 20.03 o -6 4 0 970.39 963.70 25.33 o -5 4 0 1.48 2.81 6.74 o -4 4 0 5.22 5.66 5.57 o -3 4 0 1797.73 1831.30 60.50 o -2 4 0 3716.13 4216.14 57.32 o -1 4 0 4212.62 4031.53 18.90 o 0 4 0 688.82 609.16 12.69 o 1 4 0 787.69 650.46 23.35 o 2 4 0 4.63 0.00 13.80 o 3 4 0 118.35 58.38 16.98 o 4 4 0 705.54 668.72 32.91 o 5 4 0 73.69 69.00 22.29 o 6 4 0 0.83 0.00 22.29 o 7 4 0 0.38 1.06 25.48 o 8 4 0 2.07 25.48 29.72 o -8 5 0 208.41 207.99 18.16 o -7 5 0 269.01 243.90 11.73 o -6 5 0 134.67 147.39 7.49 o -5 5 0 465.42 439.21 10.38 o -4 5 0 121.04 107.21 6.93 o -3 5 0 134.04 80.67 16.98 o -2 5 0 3531.18 3641.89 59.44 o -1 5 0 3960.58 4074.87 55.20 o 0 5 0 1522.89 1400.51 19.13 o 1 5 0 113.93 146.90 11.18 o 2 5 0 2449.76 2217.75 33.03 o 3 5 0 640.27 626.27 22.06 o 4 5 0 1.95 1.59 14.79 o 5 5 0 211.93 158.16 30.78 o 6 5 0 0.17 0.00 27.60 o 7 5 0 83.29 58.38 30.78 o 8 5 0 217.59 160.28 38.21 o -8 6 0 161.63 156.04 33.97 o -7 6 0 26.78 27.74 9.02 o -6 6 0 4.79 4.30 2.15 o -5 6 0 626.82 608.47 12.98 o -4 6 0 17.35 11.10 13.75 o -3 6 0 269.27 349.22 26.54 o -2 6 0 413.72 356.65 24.41 o -1 6 0 219.89 308.69 10.08 o 0 6 0 33.73 38.15 7.64 o 1 6 0 2281.79 2232.48 31.14 o 2 6 0 1806.78 1718.85 40.87 o 3 6 0 151.73 183.44 16.83 o 4 6 0 84.11 79.61 25.48 o 5 6 0 0.49 0.00 27.60 o 6 6 0 131.81 154.97 29.72 o 7 6 0 74.10 64.75 30.78 o -8 7 0 14.18 10.61 27.60 o -7 7 0 289.30 245.20 35.03 o -6 7 0 378.59 400.17 39.27 o -5 7 0 20.39 40.34 24.41 o -4 7 0 371.97 437.32 32.91 o -3 7 0 1.22 0.00 12.99 o -2 7 0 2.03 0.00 4.25 o -1 7 0 71.04 75.93 7.51 o 0 7 0 795.42 728.67 19.11 o 1 7 0 2059.41 2112.90 89.16 o 2 7 0 16.71 19.64 12.50 o 3 7 0 66.77 68.82 18.58 o 4 7 0 37.31 42.46 26.54 o 5 7 0 8.31 25.48 28.66 o 6 7 0 340.14 352.41 38.21 o 7 7 0 45.99 26.54 31.84 o -7 8 0 787.48 740.90 50.95 o -6 8 0 635.29 613.53 44.58 o -5 8 0 91.49 89.16 25.48 o -4 8 0 837.56 944.70 44.58 o -3 8 0 382.79 372.57 31.84 o -2 8 0 1013.97 1034.12 15.82 o -1 8 0 198.69 183.38 10.11 o 0 8 0 186.82 173.02 18.04 o 1 8 0 369.25 403.82 17.53 o 2 8 0 592.55 552.73 42.46 o 3 8 0 135.88 146.48 27.60 o 4 8 0 752.41 692.08 41.40 o 5 8 0 122.38 137.99 29.72 o 6 8 0 1.74 3.18 29.72 o -7 9 0 152.19 182.57 30.78 o -6 9 0 8.63 23.35 27.60 o -5 9 0 383.93 350.28 36.09 o -4 9 0 99.79 94.47 28.66 o -3 9 0 32.61 69.00 23.35 o -2 9 0 620.58 575.98 23.35 o -1 9 0 0.33 1.48 6.70 o 0 9 0 14.68 19.92 9.08 o 1 9 0 529.26 526.89 17.98 o 2 9 0 400.85 408.59 21.30 o 3 9 0 16.22 10.61 23.35 o 4 9 0 139.91 121.01 27.60 o 5 9 0 181.56 175.14 33.97 o 6 9 0 6.79 18.04 30.78 o -6 10 0 100.86 122.07 33.97 o -5 10 0 271.54 278.10 35.03 o -4 10 0 638.34 561.52 42.46 o -3 10 0 0.74 0.00 24.41 o -2 10 0 411.01 374.33 25.48 o -1 10 0 61.23 55.70 8.03 o 0 10 0 283.80 282.14 18.56 o 1 10 0 307.50 337.42 18.04 o 2 10 0 120.95 98.72 24.41 o 3 10 0 9.05 30.78 24.41 o 4 10 0 0.05 12.74 25.48 o 5 10 0 76.53 55.20 30.78 o -5 11 0 67.67 106.15 28.66 o -4 11 0 29.58 9.55 24.41 o -3 11 0 7.02 18.04 25.48 o -2 11 0 60.90 82.79 28.66 o -1 11 0 160.73 183.22 14.14 o 0 11 0 235.86 279.44 30.78 o 1 11 0 77.04 84.21 16.31 o 2 11 0 2.98 4.18 16.78 o 3 11 0 32.84 15.92 24.41 o 4 11 0 152.23 153.91 32.91 o -3 12 0 74.25 65.81 26.54 o -2 12 0 109.73 100.84 30.78 o -1 12 0 170.82 165.59 31.84 o 0 12 0 3.14 14.86 27.60 o 1 12 0 166.55 197.27 43.52 o 2 12 0 128.61 134.99 20.66 o -3 -12 1 103.39 119.95 26.54 o -2 -12 1 150.15 174.02 21.15 o -1 -12 1 1.10 11.91 13.16 o 0 -12 1 244.07 312.07 37.15 o 1 -12 1 65.20 64.75 28.66 o 2 -12 1 309.37 376.82 39.27 o 3 -12 1 67.03 37.15 24.41 o 4 -12 1 4.26 10.61 27.60 o -4 -11 1 178.52 234.58 33.97 o -3 -11 1 29.77 56.26 25.48 o -2 -11 1 6.30 10.05 16.02 o -1 -11 1 77.73 93.70 11.48 o 0 -11 1 111.32 85.48 14.61 o 1 -11 1 435.68 436.21 25.48 o 2 -11 1 87.66 48.83 28.66 o 3 -11 1 30.75 16.98 25.48 o 4 -11 1 152.81 147.54 28.66 o 5 -11 1 116.52 134.81 32.91 o -5 -10 1 79.84 88.10 29.72 o -4 -10 1 5.64 23.35 25.48 o -3 -10 1 0.27 7.43 22.29 o -2 -10 1 181.19 205.92 25.48 o -1 -10 1 193.95 196.44 18.28 o 0 -10 1 436.22 406.11 19.61 o 1 -10 1 16.83 27.67 7.27 o 2 -10 1 1.20 1.15 4.52 o 3 -10 1 524.88 534.98 39.27 o 4 -10 1 1584.43 1574.15 62.63 o 5 -10 1 244.62 202.74 32.91 o 6 -10 1 48.43 59.44 30.78 o -6 -9 1 0.33 5.31 27.60 o -5 -9 1 73.51 58.38 29.72 o -4 -9 1 48.95 75.36 27.60 o -3 -9 1 294.09 384.25 32.91 o -2 -9 1 31.50 8.89 12.99 o -1 -9 1 60.44 46.70 10.38 o 0 -9 1 4.33 5.37 8.15 o 1 -9 1 7.55 11.80 6.46 o 2 -9 1 577.48 473.65 10.61 o 3 -9 1 239.61 222.91 29.72 o 4 -9 1 523.95 510.57 37.15 o 5 -9 1 317.73 253.69 36.09 o 6 -9 1 0.18 0.00 27.60 o 7 -9 1 13.44 3.18 26.54 o -7 -8 1 60.10 5.31 30.78 o -6 -8 1 13.51 22.29 30.78 o -5 -8 1 242.66 289.78 33.97 o -4 -8 1 188.05 214.42 33.97 o -3 -8 1 334.54 281.59 20.55 o -2 -8 1 100.36 62.99 13.75 o -1 -8 1 175.15 179.41 13.75 o 0 -8 1 151.44 126.13 9.45 o 1 -8 1 920.38 933.03 21.23 o 2 -8 1 633.28 525.43 33.97 o 3 -8 1 139.43 101.90 23.35 o 4 -8 1 529.77 501.01 37.15 o 5 -8 1 43.96 35.03 25.48 o 6 -8 1 299.48 339.67 37.15 o 7 -8 1 568.54 559.39 47.77 o -7 -7 1 139.08 140.11 32.91 o -6 -7 1 130.75 136.93 35.03 o -5 -7 1 193.06 246.26 33.97 o -4 -7 1 135.44 128.44 27.60 o -3 -7 1 9.41 8.66 14.20 o -2 -7 1 1953.73 1892.41 57.32 o -1 -7 1 317.64 367.59 15.71 o 0 -7 1 1444.85 1527.54 23.88 o 1 -7 1 7.79 7.43 7.43 o 2 -7 1 74.54 67.93 15.92 o 3 -7 1 571.48 568.95 30.78 o 4 -7 1 1.62 15.92 22.29 o 5 -7 1 351.00 352.41 35.03 o 6 -7 1 874.25 830.07 47.77 o 7 -7 1 106.68 129.50 32.91 o 8 -7 1 5.57 13.80 27.60 o -8 -6 1 13.01 9.55 31.84 o -7 -6 1 250.74 237.77 37.15 o -6 -6 1 6.28 22.29 25.48 o -5 -6 1 11.02 8.49 25.48 o -4 -6 1 11.01 13.88 14.51 o -3 -6 1 350.14 337.21 18.72 o -2 -6 1 2541.53 2569.16 71.65 o -1 -6 1 1000.35 1237.64 28.13 o 0 -6 1 518.72 517.07 18.58 o 1 -6 1 770.79 727.10 14.86 o 2 -6 1 212.68 234.58 21.23 o 3 -6 1 1560.75 1498.79 44.58 o 4 -6 1 119.85 111.45 20.17 o 5 -6 1 3.11 0.00 20.17 o 6 -6 1 69.92 69.15 4.03 o 7 -6 1 79.67 87.77 14.33 o 8 -6 1 157.76 256.87 39.27 o -8 -5 1 124.15 146.48 38.21 o -7 -5 1 21.63 26.54 25.48 o -6 -5 1 40.01 42.46 29.72 o -5 -5 1 29.33 21.23 27.60 o -4 -5 1 137.99 88.63 17.07 o -3 -5 1 632.64 626.87 21.77 o -2 -5 1 735.83 868.28 21.73 o -1 -5 1 110.18 109.46 10.43 o 0 -5 1 899.04 1114.59 29.72 o 1 -5 1 1731.90 1870.33 12.76 o 2 -5 1 2366.14 2140.98 45.64 o 3 -5 1 173.80 129.50 18.04 o 4 -5 1 13.14 4.30 5.07 o 5 -5 1 90.42 91.60 5.28 o 6 -5 1 735.14 746.47 14.86 o 7 -5 1 755.24 725.99 17.81 o 8 -5 1 36.41 49.20 14.61 o -8 -4 1 39.28 12.74 30.78 o -7 -4 1 165.58 152.85 29.72 o -6 -4 1 309.19 335.42 36.09 o -5 -4 1 53.83 14.86 18.04 o -4 -4 1 431.76 346.04 26.54 o -3 -4 1 105.14 178.33 20.17 o -2 -4 1 2817.44 2932.83 47.77 o -1 -4 1 3.07 9.95 8.91 o 0 -4 1 1502.28 1582.25 16.88 o 1 -4 1 1457.73 1379.91 32.91 o 2 -4 1 3452.99 3490.10 54.13 o 3 -4 1 0.37 4.51 2.68 o 4 -4 1 81.51 70.77 4.94 o 5 -4 1 626.38 609.32 11.71 o 6 -4 1 619.08 632.89 16.41 o 7 -4 1 407.92 425.50 15.78 o 8 -4 1 295.04 266.74 21.38 o -9 -3 1 0.35 7.43 26.54 o -8 -3 1 158.41 163.47 32.91 o -7 -3 1 167.57 176.20 32.91 o -6 -3 1 242.73 157.10 27.60 o -5 -3 1 8.37 9.61 13.12 o -4 -3 1 349.72 452.18 26.54 o -3 -3 1 2486.60 2513.55 47.77 o -2 -3 1 1740.69 1973.27 38.21 o -1 -3 1 83.10 119.95 13.80 o 0 -3 1 2772.92 2662.59 33.97 o 1 -3 1 375.21 409.73 19.11 o 2 -3 1 58.35 76.73 4.95 o 3 -3 1 1431.29 1364.44 21.30 o 4 -3 1 192.84 166.08 8.87 o 5 -3 1 2559.11 2645.48 40.85 o 6 -3 1 171.32 171.90 15.71 o 7 -3 1 110.12 117.96 13.15 o 8 -3 1 39.48 38.07 16.78 o 9 -3 1 166.09 161.34 26.54 o -9 -2 1 64.27 57.32 28.66 o -8 -2 1 299.20 335.42 37.15 o -7 -2 1 95.15 87.04 28.66 o -6 -2 1 38.08 43.52 22.29 o -5 -2 1 52.26 37.92 12.23 o -4 -2 1 1583.63 1586.25 38.74 o -3 -2 1 4073.10 4473.02 59.44 o -2 -2 1 19133.41 20680.55 107.21 o 1 -2 1 1981.09 1994.50 29.72 o 2 -2 1 1191.73 1185.33 10.07 o 3 -2 1 56.59 95.18 7.57 o 4 -2 1 236.31 191.29 9.70 o 5 -2 1 267.95 287.81 30.78 o 6 -2 1 104.09 76.19 12.10 o 7 -2 1 413.68 435.24 18.76 o 8 -2 1 1289.48 1293.93 52.01 o 9 -2 1 26.13 30.78 24.41 o -9 -1 1 45.83 56.26 29.72 o -8 -1 1 198.32 185.76 32.91 o -7 -1 1 73.06 69.00 24.41 o -6 -1 1 507.92 556.21 19.33 o -5 -1 1 1048.02 958.56 24.77 o -4 -1 1 2280.24 2373.76 33.78 o -3 -1 1 20.27 29.01 10.11 o -2 -1 1 0.33 1.06 11.68 o 2 -1 1 687.78 590.90 13.75 o 3 -1 1 1501.30 1444.31 32.91 o 4 -1 1 2320.05 2624.74 42.60 o 5 -1 1 164.92 141.13 13.87 o 6 -1 1 351.88 357.94 19.79 o 7 -1 1 45.38 41.40 23.35 o 8 -1 1 411.82 452.18 36.09 o 9 -1 1 643.48 588.05 43.52 o -9 0 1 12.21 27.60 26.54 o -8 0 1 14.54 45.64 25.48 o -7 0 1 125.34 97.65 25.48 o -6 0 1 2.09 3.90 10.54 o -5 0 1 559.06 621.50 21.02 o -4 0 1 1114.56 1176.32 24.02 o -3 0 1 2576.03 2659.44 63.69 o -2 0 1 200.77 206.62 9.76 o 2 0 1 904.73 927.13 39.80 o 3 0 1 33.17 45.40 10.11 o 4 0 1 512.95 437.20 17.26 o 5 0 1 533.01 505.72 16.90 o 6 0 1 172.64 215.63 18.29 o 7 0 1 157.92 137.99 27.60 o 8 0 1 331.66 354.53 35.03 o 9 0 1 543.28 514.81 43.52 o -9 1 1 327.74 359.84 35.03 o -8 1 1 249.18 252.63 30.78 o -7 1 1 168.73 164.69 17.21 o -6 1 1 6.32 12.64 9.61 o -5 1 1 1624.12 1752.09 33.18 o -4 1 1 684.90 691.09 18.50 o -3 1 1 563.49 610.81 19.11 o -2 1 1 5275.05 5431.16 31.84 o 2 1 1 4483.10 4637.55 52.01 o 3 1 1 321.67 315.79 14.26 o 4 1 1 2033.30 2227.94 66.34 o 5 1 1 125.74 139.20 13.09 o 6 1 1 44.06 45.64 23.35 o 7 1 1 64.69 69.00 26.54 o 8 1 1 518.41 538.16 42.46 o 9 1 1 89.95 118.88 32.91 o -9 2 1 529.58 582.74 39.27 o -8 2 1 18.08 16.51 16.58 o -7 2 1 2.27 2.60 11.31 o -6 2 1 14.66 11.94 10.89 o -5 2 1 656.90 727.14 17.88 o -4 2 1 6296.35 6630.65 56.62 o -3 2 1 196.62 163.81 7.70 o -2 2 1 1458.40 1448.60 17.28 o -1 2 1 0.48 6.37 5.31 o 0 2 1 3259.97 3024.12 30.78 o 1 2 1 267.41 238.83 14.86 o 2 2 1 1486.59 1410.69 32.91 o 3 2 1 752.20 778.05 29.72 o 4 2 1 255.31 270.52 16.12 o 5 2 1 26.87 29.43 11.51 o 6 2 1 327.75 344.98 31.84 o 7 2 1 112.76 96.59 26.54 o 8 2 1 681.99 676.15 47.77 o -9 3 1 209.92 221.87 27.60 o -8 3 1 12.94 7.63 15.10 o -7 3 1 65.57 65.33 11.66 o -6 3 1 228.83 213.65 16.69 o -5 3 1 822.33 784.55 19.46 o -4 3 1 981.85 871.79 14.66 o -3 3 1 553.54 597.32 9.81 o -2 3 1 91.82 89.83 4.73 o -1 3 1 1273.93 1295.25 15.71 o 0 3 1 704.81 684.65 19.11 o 1 3 1 181.67 129.50 13.80 o 2 3 1 51.88 61.57 11.68 o 3 3 1 1.32 21.23 14.86 o 4 3 1 16.47 23.35 14.86 o 5 3 1 121.54 140.77 24.41 o 6 3 1 1037.22 923.48 46.70 o 7 3 1 944.63 825.82 49.89 o 8 3 1 117.02 119.95 33.97 o -9 4 1 51.05 29.96 16.28 o -8 4 1 73.09 45.40 15.71 o -7 4 1 5.19 8.13 11.88 o -6 4 1 674.91 733.63 22.96 o -5 4 1 836.45 869.17 15.47 o -4 4 1 163.80 156.46 6.90 o -3 4 1 1315.28 1450.47 13.26 o -2 4 1 2624.47 2516.08 36.09 o -1 4 1 4443.78 4764.82 45.11 o 0 4 1 1481.89 1440.32 19.88 o 1 4 1 530.58 491.81 16.12 o 2 4 1 362.01 269.61 19.11 o 3 4 1 1.51 2.12 12.74 o 4 4 1 7.82 10.61 18.04 o 5 4 1 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