#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015822.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_2015822_Fobs loop_ _publ_author_name 'Li, Zhi-Gang' 'Wang, Guan-Hua' 'Niu, Jia-Jia' 'Xu, Jing-Wei' 'Hu, Ning-Hai' _publ_section_title ; Tetraaqua(1,10-phenanthroline-\k^2^N,N')cobalt(II) dinitrate: a hydrogen-bonded supramolecular network ; _journal_coeditor_code AV3059 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m94 _journal_page_last m96 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.165 _cell_angle_gamma 90.000 _cell_length_a 13.9136 _cell_length_b 10.4852 _cell_length_c 12.3991 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.8087 _[local]_cod_data_source_file av3059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l033 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.15 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 29141.17 27474.26 470.98 o 4 0 0 730.99 699.67 11.11 o 6 0 0 17741.46 18070.01 174.97 o 8 0 0 2435.37 2426.35 32.50 o 10 0 0 596.08 572.73 19.24 o 12 0 0 70.14 49.21 10.14 o 14 0 0 108.02 124.28 15.57 o 16 0 0 160.26 164.39 18.95 o 1 1 0 3256.63 3281.51 28.23 o 3 1 0 9575.96 10608.42 116.77 o 5 1 0 6997.53 7206.78 60.60 o 7 1 0 823.63 834.31 10.76 o 9 1 0 207.21 203.96 5.80 o 11 1 0 174.88 180.12 7.85 o 13 1 0 29.32 24.61 6.54 o 15 1 0 6.03 7.96 5.56 o 0 2 0 74.62 70.39 2.90 o 2 2 0 15704.19 16333.28 88.56 o 4 2 0 7723.36 7888.13 65.06 o 6 2 0 7688.55 8003.31 58.09 o 8 2 0 2344.56 2203.35 21.42 o 10 2 0 507.47 528.79 12.58 o 12 2 0 1360.21 1368.85 22.88 o 14 2 0 885.40 879.64 25.13 o 16 2 0 114.30 119.51 12.02 o 1 3 0 190.34 176.58 2.76 o 3 3 0 2579.38 2549.30 18.79 o 5 3 0 1016.61 1204.49 12.43 o 7 3 0 151.91 123.01 4.00 o 9 3 0 1439.02 1437.35 21.30 o 11 3 0 195.24 203.29 13.23 o 13 3 0 216.66 223.88 9.97 o 15 3 0 139.58 150.87 18.07 o 0 4 0 13609.68 14379.60 112.51 o 2 4 0 21.04 22.39 2.65 o 4 4 0 179.07 141.60 4.02 o 6 4 0 4663.65 4910.10 48.44 o 8 4 0 3668.19 3799.85 40.17 o 10 4 0 258.34 243.14 9.70 o 12 4 0 465.70 465.42 39.74 o 14 4 0 402.77 390.83 34.23 o 1 5 0 285.45 222.29 4.25 o 3 5 0 4412.22 4389.23 28.40 o 5 5 0 1043.58 1006.17 9.97 o 7 5 0 2021.42 1959.40 25.34 o 9 5 0 91.65 102.28 6.19 o 11 5 0 415.71 439.21 16.40 o 13 5 0 409.65 404.82 16.79 o 15 5 0 120.52 126.73 11.92 o 0 6 0 5.53 3.74 2.58 o 2 6 0 3654.73 3639.81 28.36 o 4 6 0 178.21 219.24 5.45 o 6 6 0 1590.25 1576.65 22.26 o 8 6 0 721.52 722.28 15.53 o 10 6 0 23.75 21.27 4.04 o 12 6 0 411.64 439.23 17.32 o 14 6 0 68.19 66.75 14.76 o 1 7 0 7250.05 7350.64 51.02 o 3 7 0 1298.91 1297.35 14.80 o 5 7 0 2604.36 2542.76 26.95 o 7 7 0 289.19 261.68 9.69 o 9 7 0 1188.40 1208.31 21.34 o 11 7 0 136.35 155.66 11.30 o 13 7 0 32.59 33.96 7.27 o 0 8 0 39.17 35.06 5.60 o 2 8 0 61.85 57.97 4.69 o 4 8 0 126.82 116.47 5.76 o 6 8 0 199.47 205.02 7.41 o 8 8 0 462.48 412.63 23.45 o 10 8 0 62.01 63.34 8.32 o 12 8 0 28.39 38.01 14.91 o 1 9 0 17.21 15.23 3.17 o 3 9 0 119.09 112.71 7.37 o 5 9 0 2017.96 1940.88 29.35 o 7 9 0 889.23 911.90 18.92 o 9 9 0 270.71 290.75 11.28 o 11 9 0 925.33 1010.37 42.24 o 0 10 0 2088.72 1958.28 51.12 o 2 10 0 35.19 40.32 5.37 o 4 10 0 96.96 110.43 10.24 o 6 10 0 182.71 158.79 9.37 o 8 10 0 25.38 20.70 6.07 o 10 10 0 62.98 63.76 13.81 o 1 11 0 444.14 418.04 13.52 o 3 11 0 386.78 391.45 21.07 o 5 11 0 252.29 318.43 12.39 o 7 11 0 436.55 442.24 18.40 o 0 12 0 4.30 -5.73 5.73 o 2 12 0 149.60 158.33 10.07 o 4 12 0 198.34 235.47 11.65 o 6 12 0 194.95 198.21 13.94 o -15 1 1 212.84 234.78 14.23 o -13 1 1 1685.11 1763.88 35.52 o -11 1 1 969.81 955.40 17.31 o -9 1 1 484.52 450.47 8.35 o -7 1 1 17010.02 17656.48 120.66 o -5 1 1 5616.08 5535.17 57.06 o -3 1 1 32.24 33.47 4.85 o -1 1 1 12113.86 12314.75 182.90 o 1 1 1 7548.84 7730.59 46.97 o 3 1 1 7461.92 7898.14 90.79 o 5 1 1 1060.96 941.44 10.66 o 7 1 1 5073.95 5040.24 40.00 o 9 1 1 3158.52 3145.38 29.22 o 11 1 1 148.95 150.87 7.35 o 13 1 1 648.48 656.60 20.76 o 15 1 1 270.61 304.17 16.67 o -16 2 1 9.33 6.11 7.05 o -14 2 1 66.30 66.49 9.19 o -12 2 1 24.27 22.15 4.34 o -10 2 1 364.02 344.92 10.09 o -8 2 1 426.69 425.54 8.09 o -6 2 1 112.02 131.48 4.94 o -4 2 1 2269.73 2258.57 22.88 o -2 2 1 11236.62 11817.77 130.92 o 0 2 1 1140.09 1289.10 10.14 o 2 2 1 461.79 483.88 4.67 o 4 2 1 690.76 689.91 8.29 o 6 2 1 3630.98 3678.70 34.30 o 8 2 1 154.28 152.92 5.54 o 10 2 1 479.55 495.56 12.25 o 12 2 1 248.00 244.72 9.56 o 14 2 1 26.39 32.45 7.01 o 16 2 1 142.66 153.08 19.24 o -15 3 1 400.89 413.47 18.17 o -13 3 1 464.63 444.78 15.98 o -11 3 1 838.22 846.83 17.00 o -9 3 1 2071.03 2131.29 27.21 o -7 3 1 3227.00 3233.02 34.06 o -5 3 1 2874.26 2778.70 28.52 o -3 3 1 1320.38 1380.85 13.23 o -1 3 1 859.04 895.89 7.56 o 1 3 1 8225.57 8435.94 52.38 o 3 3 1 91.13 93.55 2.29 o 5 3 1 10550.88 11189.30 82.96 o 7 3 1 8352.51 8588.37 63.48 o 9 3 1 350.23 310.02 9.42 o 11 3 1 1168.09 1219.27 21.14 o 13 3 1 1170.78 1251.25 26.65 o 15 3 1 46.43 50.83 13.22 o -16 4 1 28.06 29.23 10.72 o -14 4 1 430.00 425.46 17.02 o -12 4 1 67.82 68.30 6.20 o -10 4 1 372.97 370.91 10.97 o -8 4 1 4783.92 4945.74 49.08 o -6 4 1 2404.10 2489.06 22.04 o -4 4 1 413.71 392.87 5.76 o -2 4 1 34.40 51.68 2.74 o 0 4 1 508.77 484.14 5.34 o 2 4 1 8423.47 9041.53 57.28 o 4 4 1 10136.45 10662.34 60.92 o 6 4 1 2185.98 2390.06 19.73 o 8 4 1 751.69 760.35 11.95 o 10 4 1 1483.16 1490.77 50.68 o 12 4 1 225.21 212.83 11.92 o 14 4 1 0.97 -0.86 4.62 o -15 5 1 105.22 108.12 16.75 o -13 5 1 613.87 625.23 20.56 o -11 5 1 11.09 10.03 4.83 o -9 5 1 2.62 0.25 3.60 o -7 5 1 123.96 101.75 4.96 o -5 5 1 205.37 197.97 7.10 o -3 5 1 142.29 131.83 4.73 o -1 5 1 1681.37 1683.50 15.87 o 1 5 1 5373.53 5560.03 38.28 o 3 5 1 536.59 712.01 9.16 o 5 5 1 34.20 65.90 3.13 o 7 5 1 1746.56 1750.95 23.55 o 9 5 1 1369.64 1405.80 21.75 o 11 5 1 249.92 252.14 12.77 o 13 5 1 349.71 342.27 15.58 o 15 5 1 905.05 887.17 26.86 o -14 6 1 26.61 26.56 6.89 o -12 6 1 457.15 468.72 17.91 o -10 6 1 977.59 936.16 18.45 o -8 6 1 98.24 85.89 5.96 o -6 6 1 2508.06 2435.66 29.72 o -4 6 1 5675.60 5663.43 36.49 o -2 6 1 5078.60 5126.20 35.29 o 0 6 1 7732.67 7842.27 49.32 o 2 6 1 2069.82 1963.57 18.24 o 4 6 1 481.32 409.78 7.36 o 6 6 1 1743.94 1644.96 19.89 o 8 6 1 716.76 688.65 14.64 o 10 6 1 48.92 56.15 7.42 o 12 6 1 220.39 212.71 12.44 o 14 6 1 217.03 209.97 14.21 o -13 7 1 0.88 -1.89 4.22 o -11 7 1 87.02 91.26 12.44 o -9 7 1 274.29 257.18 9.83 o -7 7 1 35.59 35.08 4.63 o -5 7 1 1074.83 1067.51 15.68 o -3 7 1 905.59 849.25 11.43 o -1 7 1 3266.28 3214.57 26.56 o 1 7 1 2462.48 2568.34 22.87 o 3 7 1 382.74 329.28 6.99 o 5 7 1 1263.01 1223.22 18.07 o 7 7 1 1164.10 1161.45 19.87 o 9 7 1 136.24 119.28 9.60 o 11 7 1 25.81 34.67 6.63 o 13 7 1 150.22 153.11 28.06 o -12 8 1 219.42 225.99 16.67 o -10 8 1 120.38 122.92 8.15 o -8 8 1 1516.88 1560.75 25.22 o -6 8 1 2236.06 2215.89 29.86 o -4 8 1 1869.32 1904.97 27.62 o -2 8 1 11045.75 11131.62 84.19 o 0 8 1 4185.80 4117.22 38.40 o 2 8 1 2560.78 2482.84 23.48 o 4 8 1 2138.98 2214.57 25.18 o 6 8 1 124.05 114.16 6.04 o 8 8 1 701.94 714.14 27.63 o 10 8 1 105.94 123.07 10.63 o 12 8 1 35.41 44.31 8.13 o -11 9 1 0.14 -3.93 7.35 o -9 9 1 7.34 2.77 4.85 o -7 9 1 1006.49 976.71 33.20 o -5 9 1 80.96 74.47 8.10 o -3 9 1 232.40 215.68 9.20 o -1 9 1 9.29 10.60 2.90 o 1 9 1 243.44 210.05 8.99 o 3 9 1 365.90 324.08 9.19 o 5 9 1 55.81 53.62 5.71 o 7 9 1 36.57 27.98 4.87 o 9 9 1 111.96 116.19 10.41 o 11 9 1 3.44 12.72 5.97 o -10 10 1 269.24 330.66 16.14 o -8 10 1 346.10 354.10 16.06 o -6 10 1 590.28 588.41 32.61 o -4 10 1 746.08 729.88 17.69 o -2 10 1 911.19 852.31 18.91 o 0 10 1 1012.69 1016.99 27.78 o 2 10 1 873.41 877.24 17.47 o 4 10 1 924.80 923.29 19.79 o 6 10 1 777.18 818.65 33.91 o 8 10 1 448.19 477.45 27.77 o 10 10 1 219.97 250.28 17.41 o -9 11 1 29.64 36.58 7.53 o -7 11 1 17.88 21.62 6.32 o -5 11 1 8.71 8.69 4.28 o -3 11 1 0.10 -0.74 3.30 o -1 11 1 89.86 73.28 11.59 o 1 11 1 36.80 32.82 4.86 o 3 11 1 16.32 25.15 4.98 o 5 11 1 10.87 10.83 4.32 o 7 11 1 0.13 2.80 8.15 o -6 12 1 233.85 199.85 14.54 o -4 12 1 465.98 463.51 15.42 o -2 12 1 251.27 252.24 11.59 o 0 12 1 714.77 712.05 18.57 o 2 12 1 526.72 494.23 19.55 o 4 12 1 95.43 105.40 8.75 o 6 12 1 193.97 212.40 11.82 o -16 0 2 4.22 2.20 7.49 o -14 0 2 670.88 696.92 31.44 o -12 0 2 780.06 810.48 31.14 o -10 0 2 1178.42 1156.73 20.81 o -8 0 2 3376.62 3518.01 102.83 o -6 0 2 23413.65 24355.01 239.46 o -4 0 2 216362.28 146859.80 2004.69 o -2 0 2 14452.58 15359.52 203.17 o 0 0 2 11499.19 12148.20 115.09 o 2 0 2 13070.33 13854.63 131.61 o 4 0 2 22.33 22.23 2.74 o 6 0 2 2027.01 1859.83 26.02 o 8 0 2 473.32 560.63 14.18 o 10 0 2 71.23 76.07 6.35 o 12 0 2 1124.69 1162.18 38.20 o 14 0 2 704.25 788.89 34.52 o 16 0 2 62.41 46.72 12.49 o -17 1 2 0.37 -5.79 5.79 o -15 1 2 132.83 109.07 14.84 o -13 1 2 52.68 48.11 7.77 o -11 1 2 204.59 192.37 7.77 o -9 1 2 783.92 771.72 10.85 o -7 1 2 885.08 831.34 10.30 o -5 1 2 355.00 402.52 5.88 o -3 1 2 15356.32 16963.07 150.33 o -1 1 2 23143.42 24982.34 311.84 o 1 1 2 15352.83 16190.02 129.07 o 3 1 2 1846.90 1830.88 13.70 o 5 1 2 56.38 45.90 2.58 o 7 1 2 3.30 2.18 1.87 o 9 1 2 45.20 35.76 3.25 o 11 1 2 4.94 2.17 2.73 o 13 1 2 0.63 1.21 9.77 o 15 1 2 170.92 189.39 13.55 o -16 2 2 116.33 102.84 11.41 o -14 2 2 608.67 590.74 20.59 o -12 2 2 1157.85 1129.79 20.55 o -10 2 2 355.71 333.55 9.84 o -8 2 2 5924.19 5822.44 54.67 o -6 2 2 8148.45 8029.34 78.64 o -4 2 2 3769.92 3935.98 35.87 o -2 2 2 22239.17 23545.94 242.85 o 0 2 2 27599.59 27616.27 220.16 o 2 2 2 3772.82 3992.51 27.55 o 4 2 2 10.51 30.94 1.71 o 6 2 2 8139.51 8336.84 81.47 o 8 2 2 6461.75 6483.99 51.21 o 10 2 2 296.49 295.74 9.65 o 12 2 2 536.95 558.63 14.38 o 14 2 2 457.00 433.66 39.08 o -15 3 2 110.84 92.96 10.47 o -13 3 2 62.61 62.25 6.42 o -11 3 2 11.67 5.07 4.00 o -9 3 2 240.66 235.20 8.26 o -7 3 2 488.71 464.55 10.40 o -5 3 2 3240.10 3115.62 39.89 o -3 3 2 828.98 960.26 11.33 o -1 3 2 142.67 122.88 2.57 o 1 3 2 223.39 180.14 3.62 o 3 3 2 898.62 871.84 8.37 o 5 3 2 8361.24 8837.20 56.47 o 7 3 2 68.26 54.77 3.28 o 9 3 2 1577.95 1494.55 22.14 o 11 3 2 644.75 638.54 14.91 o 13 3 2 895.49 924.58 24.79 o 15 3 2 107.02 105.19 16.16 o -16 4 2 56.07 73.16 14.69 o -14 4 2 322.98 296.02 22.04 o -12 4 2 355.35 363.24 13.56 o -10 4 2 308.69 318.55 15.80 o -8 4 2 646.74 600.01 12.60 o -6 4 2 4388.60 4394.97 42.88 o -4 4 2 2051.30 1926.92 17.93 o -2 4 2 550.19 644.79 9.92 o 0 4 2 18792.44 19684.84 107.61 o 2 4 2 7538.31 8090.21 52.11 o 4 4 2 7748.69 8279.48 48.65 o 6 4 2 3037.27 3087.54 24.07 o 8 4 2 1804.00 1683.37 19.14 o 10 4 2 1051.89 1041.61 35.92 o 12 4 2 168.79 165.06 11.24 o 14 4 2 284.03 296.49 15.35 o -15 5 2 65.73 76.83 14.69 o -13 5 2 88.87 87.57 9.31 o -11 5 2 794.05 785.67 39.30 o -9 5 2 439.80 410.59 11.26 o -7 5 2 1414.30 1385.09 31.77 o -5 5 2 25.15 21.78 1.83 o -3 5 2 1056.47 1057.11 11.42 o -1 5 2 4835.70 4698.45 29.94 o 1 5 2 507.96 481.31 7.25 o 3 5 2 1977.60 1962.01 17.66 o 5 5 2 117.41 100.82 3.73 o 7 5 2 2119.25 2080.23 26.14 o 9 5 2 846.77 905.55 23.21 o 11 5 2 305.23 320.88 14.48 o 13 5 2 98.86 107.19 10.48 o -14 6 2 21.53 27.68 7.07 o -12 6 2 185.12 195.58 16.09 o -10 6 2 106.83 98.39 6.91 o -8 6 2 282.26 306.40 9.91 o -6 6 2 3258.86 3269.38 30.67 o -4 6 2 189.09 202.57 5.17 o -2 6 2 3622.62 3572.37 24.93 o 0 6 2 4585.71 5007.68 36.44 o 2 6 2 994.12 996.68 11.98 o 4 6 2 293.90 307.62 6.50 o 6 6 2 991.60 977.29 12.47 o 8 6 2 1844.15 1844.09 33.68 o 10 6 2 5.70 1.58 4.12 o 12 6 2 15.21 20.21 6.02 o 14 6 2 166.07 199.24 25.64 o -13 7 2 470.89 520.12 20.15 o -11 7 2 101.44 108.73 7.75 o -9 7 2 1060.26 1069.50 28.11 o -7 7 2 1690.40 1691.91 25.14 o -5 7 2 3518.06 3604.68 64.72 o -3 7 2 3870.04 3994.52 35.84 o -1 7 2 644.40 652.60 9.73 o 1 7 2 2242.49 2119.63 20.22 o 3 7 2 401.61 375.61 7.53 o 5 7 2 1070.49 993.31 13.11 o 7 7 2 126.40 127.14 7.06 o 9 7 2 121.45 150.45 10.70 o 11 7 2 178.86 226.44 12.92 o 13 7 2 118.32 130.47 12.15 o -12 8 2 133.87 141.30 14.55 o -10 8 2 3.41 2.06 3.59 o -8 8 2 401.77 384.58 12.03 o -6 8 2 111.08 99.66 6.69 o -4 8 2 476.86 483.21 12.99 o -2 8 2 369.19 305.98 8.48 o 0 8 2 837.88 759.92 13.36 o 2 8 2 72.58 71.44 4.13 o 4 8 2 176.37 152.28 5.56 o 6 8 2 235.88 225.52 7.75 o 8 8 2 99.11 90.82 9.01 o 10 8 2 114.12 123.17 12.71 o 12 8 2 2.00 0.17 5.13 o -11 9 2 344.86 359.29 13.22 o -9 9 2 757.90 714.77 36.58 o -7 9 2 170.70 179.61 11.57 o -5 9 2 23.42 10.07 7.27 o -3 9 2 18.49 19.73 4.17 o -1 9 2 37.93 31.87 4.71 o 1 9 2 2395.76 2383.25 32.44 o 3 9 2 1068.73 1084.05 17.23 o 5 9 2 290.20 267.19 8.68 o 7 9 2 2676.32 2649.00 31.76 o 9 9 2 671.10 654.28 24.17 o 11 9 2 329.43 340.83 17.28 o -10 10 2 1.30 1.90 4.66 o -8 10 2 0.31 -4.15 6.76 o -6 10 2 46.02 46.65 7.49 o -4 10 2 663.55 621.75 21.60 o -2 10 2 94.68 68.10 6.74 o 0 10 2 28.41 31.85 4.29 o 2 10 2 43.89 52.31 5.05 o 4 10 2 537.00 514.51 14.71 o 6 10 2 4.51 8.07 4.05 o 8 10 2 18.47 4.85 7.49 o 10 10 2 184.86 214.48 22.04 o -9 11 2 148.50 188.87 23.06 o -7 11 2 261.92 288.68 20.71 o -5 11 2 385.69 375.01 16.80 o -3 11 2 294.77 262.34 11.31 o -1 11 2 581.28 581.25 17.16 o 1 11 2 448.73 459.88 12.26 o 3 11 2 725.00 662.12 17.46 o 5 11 2 943.60 942.00 21.30 o 7 11 2 140.95 149.26 12.63 o -6 12 2 42.33 33.01 12.63 o -4 12 2 91.27 116.96 9.38 o -2 12 2 142.68 141.79 9.95 o 0 12 2 57.90 54.38 6.85 o 2 12 2 354.85 407.60 15.53 o 4 12 2 182.93 193.83 14.38 o -17 1 3 112.56 101.73 11.89 o -15 1 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