#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217474.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_2217474_Fobs loop_ _publ_author_name 'Tan, Yu-Hui' 'Li, Yin-bao' 'Ji, Fa-Ming' 'Xiong, Ting-Ting' 'Xia, Li-Bin' _publ_section_title ; catena-Poly[[tetraaquacobalt(II)]-\m-2,2'-dihydroxy-5,5'-diazenediyldibenzoato] ; _journal_coeditor_code DN2293 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m274 _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 106.687 _cell_angle_gamma 90.000 _cell_length_a 9.5152 _cell_length_b 11.2452 _cell_length_c 16.1938 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file dn2293Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.10 _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 9 0 -10 31.29 16.10 56.34 o 7 0 -8 5.21 18.24 41.41 o 5 0 -6 127.31 106.54 38.47 o 3 0 -4 42.05 32.29 23.88 o 1 0 -2 241.32 371.57 17.39 o -1 0 0 51.17 93.43 6.71 o 1 0 0 618.97 560.58 17.38 o 2 0 0 1975.28 1857.33 46.67 o 7 0 0 1663.73 1706.78 76.68 o 8 0 0 131.73 180.68 49.64 o 9 0 0 20.91 13.15 50.98 o 10 0 0 503.19 436.87 70.69 o 1 1 0 5369.44 4898.09 42.89 o 2 1 0 1016.48 886.41 25.89 o 3 1 0 1093.81 1273.93 86.38 o 4 1 0 1877.09 1572.08 63.16 o 5 1 0 206.95 249.90 32.30 o 6 1 0 3150.25 3047.56 92.68 o 7 1 0 144.45 172.64 43.38 o 8 1 0 237.18 243.60 52.78 o 9 1 0 99.89 66.36 46.87 o 10 1 0 199.39 160.65 60.83 o 0 2 0 149.09 129.61 10.44 o 1 2 0 1080.89 1110.15 23.39 o 2 2 0 19282.99 21935.86 203.30 o 3 2 0 1039.63 1017.30 43.17 o 4 2 0 477.27 475.73 85.29 o 5 2 0 134.56 105.83 20.59 o 6 2 0 27.68 15.76 23.46 o 7 2 0 136.40 141.02 34.33 o 8 2 0 64.64 16.04 37.10 o 9 2 0 42.78 34.34 57.24 o 11 2 0 67.58 58.58 62.34 o 1 3 0 789.63 812.38 21.32 o 2 3 0 1296.22 1305.50 49.36 o 3 3 0 3553.05 3813.30 46.58 o 4 3 0 692.76 754.98 32.25 o 5 3 0 271.41 321.50 51.27 o 6 3 0 461.95 509.77 28.41 o 7 3 0 31.23 13.41 33.23 o 8 3 0 306.85 285.88 42.56 o 9 3 0 32.43 29.05 44.05 o 0 4 0 632.37 597.42 33.25 o 1 4 0 56.20 100.79 15.58 o 2 4 0 2750.40 2652.24 37.41 o 3 4 0 562.45 520.03 22.03 o 4 4 0 211.23 182.59 31.50 o 5 4 0 1568.86 1568.85 34.50 o 6 4 0 447.33 437.43 43.68 o 7 4 0 370.72 357.53 40.78 o 8 4 0 46.06 36.34 40.31 o 9 4 0 729.55 718.71 86.65 o 1 5 0 115.51 102.87 15.15 o 2 5 0 970.08 1165.91 32.69 o 3 5 0 4060.64 3789.62 51.70 o 4 5 0 8311.69 8254.87 114.80 o 5 5 0 250.68 230.12 23.41 o 6 5 0 568.34 604.62 52.04 o 7 5 0 124.10 126.87 41.43 o 8 5 0 816.29 1053.04 60.37 o 9 5 0 77.20 25.58 78.62 o 0 6 0 133.53 132.15 25.41 o 1 6 0 2347.43 2326.37 40.05 o 2 6 0 2263.30 2238.59 43.57 o 3 6 0 394.93 386.58 25.04 o 4 6 0 1880.64 1953.55 45.47 o 5 6 0 220.98 235.82 25.60 o 6 6 0 38.32 31.82 30.61 o 7 6 0 174.18 149.70 43.48 o 8 6 0 136.35 118.43 76.21 o 9 6 0 189.18 115.75 87.30 o 1 7 0 211.37 283.80 32.45 o 2 7 0 521.23 632.40 38.27 o 3 7 0 420.02 453.23 26.56 o 4 7 0 130.10 100.01 24.17 o 5 7 0 44.58 59.70 26.09 o 6 7 0 226.86 259.85 36.93 o 7 7 0 65.17 83.94 38.79 o 8 7 0 29.40 51.07 81.83 o 9 7 0 19.85 82.72 94.62 o 0 8 0 6881.63 6990.94 124.41 o 1 8 0 554.59 625.37 29.96 o 2 8 0 841.90 893.49 33.83 o 3 8 0 465.07 545.13 30.96 o 4 8 0 67.75 75.33 26.94 o 5 8 0 1240.74 1231.00 60.76 o 6 8 0 75.70 138.44 38.52 o 7 8 0 326.61 276.46 71.75 o 8 8 0 17.39 36.13 91.76 o 9 8 0 6.13 27.28 103.74 o 1 9 0 3034.25 2733.77 96.89 o 2 9 0 69.16 56.58 26.92 o 3 9 0 273.85 317.32 31.48 o 4 9 0 452.19 432.82 34.43 o 5 9 0 520.09 545.26 44.37 o 6 9 0 425.85 432.25 47.33 o 7 9 0 7.95 5.97 57.78 o 8 9 0 117.17 52.79 68.18 o 0 10 0 3282.56 3452.07 211.91 o 1 10 0 93.28 68.74 29.42 o 2 10 0 620.33 582.58 45.85 o 3 10 0 50.25 17.29 31.46 o 4 10 0 234.03 219.93 35.54 o 5 10 0 262.38 187.84 42.90 o 6 10 0 44.49 15.83 58.12 o 7 10 0 286.02 340.89 104.76 o 8 10 0 31.70 11.83 74.62 o 1 11 0 162.00 131.87 34.38 o 2 11 0 48.08 57.49 34.61 o 3 11 0 112.58 129.78 37.14 o 4 11 0 140.57 83.25 43.58 o 5 11 0 63.39 29.45 58.04 o 6 11 0 42.97 53.72 67.35 o 7 11 0 39.83 62.06 75.89 o 0 12 0 199.25 199.00 55.30 o 1 12 0 2.42 10.51 37.17 o 2 12 0 189.38 123.91 40.42 o 3 12 0 19.84 20.96 40.99 o 4 12 0 12.77 15.22 48.07 o 5 12 0 67.35 60.12 66.79 o 1 13 0 95.16 116.43 45.11 o 2 13 0 11.33 20.05 44.16 o 3 13 0 145.99 161.66 54.49 o 4 13 0 166.85 124.73 74.35 o 0 14 0 30.74 -9.22 69.98 o 1 14 0 4.39 15.05 50.26 o -10 1 1 137.71 70.84 55.37 o -9 1 1 1.29 -19.94 49.63 o -8 1 1 644.32 696.09 61.50 o -7 1 1 194.29 273.03 44.10 o -6 1 1 2752.53 2790.19 84.80 o -5 1 1 1149.19 1078.87 33.92 o -4 1 1 153.98 152.44 16.53 o -3 1 1 109.17 129.84 10.96 o -2 1 1 1343.20 1180.72 32.89 o -1 1 1 3528.23 3371.73 138.18 o 0 1 1 4.73 12.92 4.35 o 1 1 1 11323.10 11892.01 98.62 o 2 1 1 388.41 393.56 13.58 o 3 1 1 521.58 508.72 14.64 o 4 1 1 1040.77 1042.78 50.38 o 5 1 1 1083.29 1220.06 61.18 o 6 1 1 1201.45 1167.66 62.39 o 7 1 1 343.52 398.54 51.99 o 8 1 1 270.06 242.27 54.66 o 9 1 1 52.47 75.17 41.16 o 10 1 1 155.62 93.79 46.95 o 11 1 1 78.91 72.71 71.37 o -8 2 1 67.29 132.99 50.35 o -7 2 1 1961.59 1846.23 55.01 o -6 2 1 707.23 679.16 39.22 o -5 2 1 7.63 6.14 18.88 o -4 2 1 1337.31 1239.18 28.15 o -3 2 1 1008.04 1083.14 33.19 o -2 2 1 85906.03 115648.88 1176.29 o -1 2 1 1442.40 1374.19 19.43 o 0 2 1 6847.23 6751.82 74.64 o 1 2 1 935.92 942.87 25.41 o 2 2 1 118.64 115.22 18.88 o 3 2 1 6353.71 5745.10 80.12 o 4 2 1 1527.11 1469.49 25.89 o 5 2 1 1997.58 1852.69 46.09 o 6 2 1 229.65 326.55 86.65 o 7 2 1 559.13 536.22 40.97 o 8 2 1 785.42 818.31 51.06 o 9 2 1 112.18 77.01 60.91 o 10 2 1 240.33 271.67 72.10 o 11 2 1 133.91 117.26 69.41 o -9 3 1 23.54 22.89 68.86 o -8 3 1 518.02 489.35 45.37 o -7 3 1 117.58 111.20 27.54 o -6 3 1 1195.14 1336.06 37.90 o -5 3 1 592.12 676.26 25.20 o -4 3 1 544.90 547.10 43.86 o -3 3 1 4237.14 3957.50 47.74 o -2 3 1 8.02 0.62 9.43 o -1 3 1 174.06 239.07 13.03 o 0 3 1 1129.05 1088.33 14.94 o 1 3 1 6290.88 6113.45 56.97 o 2 3 1 10061.26 9286.19 99.54 o 3 3 1 2992.47 2845.11 33.90 o 4 3 1 6045.27 5553.64 72.17 o 5 3 1 1460.18 1450.93 65.80 o 6 3 1 902.46 923.26 65.93 o 7 3 1 12.38 51.63 35.30 o 8 3 1 354.12 298.05 50.20 o 9 3 1 119.81 106.71 61.45 o -9 4 1 32.79 38.64 70.20 o -8 4 1 2.84 -5.37 61.62 o -7 4 1 243.18 325.24 39.60 o -6 4 1 526.04 556.89 27.75 o -5 4 1 539.87 636.68 42.49 o -4 4 1 1725.63 2108.25 36.39 o -3 4 1 6584.62 6870.16 75.80 o -2 4 1 126.95 120.88 13.67 o -1 4 1 673.82 642.09 18.71 o 0 4 1 5.14 -2.09 8.38 o 1 4 1 123.38 115.05 11.43 o 2 4 1 577.17 530.61 16.67 o 3 4 1 714.53 886.44 30.01 o 4 4 1 123.80 136.88 17.68 o 5 4 1 156.29 149.78 20.49 o 6 4 1 54.93 42.24 31.74 o 7 4 1 442.43 511.02 44.07 o 8 4 1 155.34 145.60 47.50 o 9 4 1 78.71 37.12 65.83 o -10 5 1 21.36 17.62 88.89 o -9 5 1 83.92 127.27 78.26 o -8 5 1 82.51 14.94 64.84 o -7 5 1 34.01 38.22 38.04 o -6 5 1 8.17 -7.76 22.71 o -5 5 1 232.32 211.04 34.38 o -4 5 1 302.31 289.30 40.21 o -3 5 1 191.71 264.63 33.00 o -2 5 1 1023.29 1211.30 27.97 o -1 5 1 65.65 55.17 19.70 o 0 5 1 127.98 146.20 24.37 o 1 5 1 641.22 813.94 55.25 o 2 5 1 665.75 688.06 23.14 o 3 5 1 1659.55 2009.10 37.92 o 4 5 1 1794.50 1750.86 36.89 o 5 5 1 296.85 287.08 36.96 o 6 5 1 136.50 129.26 37.44 o 7 5 1 64.03 82.93 40.72 o 8 5 1 65.00 46.56 46.72 o 9 5 1 127.35 162.25 85.60 o -10 6 1 43.44 5.90 96.95 o -9 6 1 149.49 61.18 86.05 o -8 6 1 50.78 75.21 71.73 o -7 6 1 811.54 864.42 58.08 o -6 6 1 73.44 72.47 26.30 o -5 6 1 1673.14 1621.65 71.02 o -4 6 1 739.38 829.31 30.51 o -3 6 1 4084.34 4098.09 57.47 o -2 6 1 3683.36 3770.31 53.43 o -1 6 1 263.37 413.82 37.09 o 0 6 1 692.93 672.70 34.49 o 1 6 1 432.93 490.76 22.96 o 2 6 1 973.42 965.61 28.97 o 3 6 1 2847.47 2609.57 44.65 o 4 6 1 520.99 586.12 37.50 o 5 6 1 721.35 857.38 39.54 o 6 6 1 0.39 16.52 31.31 o 7 6 1 362.75 383.33 60.62 o 8 6 1 312.61 324.53 56.64 o 9 6 1 315.63 276.71 97.25 o -10 7 1 134.51 234.97 110.55 o -9 7 1 1.72 2.77 89.97 o -8 7 1 338.48 354.02 85.62 o -7 7 1 289.41 186.72 51.25 o -6 7 1 2584.30 2722.04 65.95 o -5 7 1 716.48 714.56 33.47 o -4 7 1 397.66 362.24 32.25 o -3 7 1 3191.98 3057.92 51.65 o -2 7 1 0.37 8.32 19.81 o -1 7 1 1563.07 1405.50 34.84 o 0 7 1 828.18 913.56 25.40 o 1 7 1 1188.41 1190.98 44.19 o 2 7 1 2475.70 2309.57 75.77 o -3 0 2 7.86 25.04 16.54 o -9 0 8 4.36 -3.31 48.56 o 3 7 1 184.34 166.14 26.73 o 4 7 1 769.82 847.73 33.46 o 5 7 1 37.11 33.92 30.17 o 6 7 1 727.09 693.19 43.94 o 7 7 1 85.61 91.59 48.00 o 8 7 1 206.08 215.67 90.08 o 9 7 1 103.03 33.90 99.99 o -9 8 1 135.15 145.88 101.61 o -8 8 1 6.68 -10.10 60.28 o -7 8 1 135.86 128.85 55.71 o -6 8 1 334.54 274.29 51.57 o -5 8 1 98.17 123.55 29.86 o -4 8 1 911.43 898.22 36.55 o -3 8 1 11.75 -7.05 23.57 o -2 8 1 1970.76 1820.92 88.52 o -1 8 1 1022.63 1137.64 64.95 o 0 8 1 2805.96 2597.22 49.23 o 1 8 1 512.62 487.74 38.58 o 2 8 1 812.61 855.64 34.01 o 3 8 1 280.73 265.30 27.80 o 4 8 1 123.26 145.08 27.69 o 5 8 1 665.72 569.66 43.70 o 6 8 1 131.43 150.91 39.16 o 7 8 1 210.03 179.30 44.98 o 8 8 1 22.29 -2.33 88.27 o 9 8 1 69.04 6.53 106.61 o -8 9 1 19.43 22.50 64.79 o -7 9 1 75.36 32.59 57.45 o -6 9 1 11.42 -11.56 50.10 o -5 9 1 535.62 593.63 38.43 o -4 9 1 3.09 4.95 28.47 o -3 9 1 75.90 96.60 28.48 o -2 9 1 511.79 459.25 45.18 o -1 9 1 260.24 266.97 28.50 o 0 9 1 91.72 100.55 26.18 o 1 9 1 992.76 1024.17 44.36 o 2 9 1 2.97 4.98 26.48 o 3 9 1 17.96 9.07 26.70 o 4 9 1 47.43 8.54 33.56 o 5 9 1 245.50 233.80 40.07 o 6 9 1 20.86 18.38 41.97 o 7 9 1 44.09 71.28 60.19 o 8 9 1 33.79 50.62 100.61 o -8 10 1 5.58 -26.68 73.01 o -7 10 1 135.77 38.94 64.45 o -6 10 1 17.69 -6.91 57.10 o -5 10 1 12.38 26.21 51.52 o -4 10 1 319.68 292.86 36.78 o -3 10 1 5.64 4.47 30.55 o -2 10 1 1100.67 1100.16 42.79 o -1 10 1 30.98 -3.62 28.12 o 0 10 1 1067.17 1121.85 42.14 o 1 10 1 291.01 253.07 31.95 o 2 10 1 46.02 39.02 30.64 o 3 10 1 503.81 428.71 36.58 o 4 10 1 39.55 38.72 37.59 o 5 10 1 324.04 248.79 45.06 o 6 10 1 45.40 -11.32 47.24 o 7 10 1 6.31 -10.32 65.15 o -7 11 1 1.21 -14.10 71.59 o -6 11 1 181.71 199.07 68.04 o -5 11 1 116.03 148.00 61.79 o -4 11 1 13.81 10.16 37.32 o -3 11 1 23.95 31.88 35.41 o -2 11 1 85.14 101.87 34.92 o -1 11 1 1543.46 1515.12 99.74 o 0 11 1 18.21 -6.20 32.19 o 1 11 1 507.42 505.86 39.78 o 2 11 1 240.72 186.96 36.94 o 3 11 1 737.27 793.88 45.98 o 4 11 1 205.26 205.69 46.06 o 5 11 1 36.66 58.28 47.06 o 6 11 1 438.42 442.32 72.66 o -6 12 1 76.77 102.79 75.39 o -5 12 1 186.73 168.77 76.03 o -4 12 1 77.00 104.70 63.91 o -3 12 1 101.91 136.90 42.23 o -2 12 1 483.64 569.27 54.48 o -1 12 1 3.50 13.41 37.86 o 0 12 1 578.95 499.01 45.37 o 1 12 1 33.65 35.46 38.29 o 2 12 1 382.07 380.19 43.77 o 3 12 1 94.27 55.87 47.33 o 4 12 1 74.54 61.16 49.59 o 5 12 1 228.73 208.66 71.40 o -4 13 1 58.66 30.52 70.33 o -3 13 1 41.50 56.12 48.11 o -2 13 1 11.92 -3.23 44.71 o -1 13 1 211.76 133.38 44.64 o 0 13 1 56.44 46.33 44.00 o 1 13 1 100.82 89.54 44.53 o 2 13 1 205.83 204.11 46.97 o 3 13 1 28.51 8.43 52.01 o 4 13 1 30.85 34.31 56.39 o -1 14 1 23.41 12.89 50.60 o 0 14 1 5.56 -17.10 49.40 o -9 0 2 762.64 741.98 62.94 o -8 0 2 185.89 223.91 46.52 o -4 0 2 946.15 828.89 39.19 o -3 0 2 95.20 116.57 19.59 o -2 0 2 2368.86 2136.33 33.45 o -1 0 2 2915.23 2622.95 46.59 o 0 0 2 448.59 463.92 12.15 o 1 0 2 13584.76 12191.73 161.37 o 2 0 2 3238.72 2741.69 89.17 o 3 0 2 522.23 433.23 33.59 o 4 0 2 405.95 339.39 38.67 o 5 0 2 7817.73 7017.78 159.95 o 6 0 2 835.37 1012.11 63.32 o 7 0 2 2297.63 2417.13 96.67 o 8 0 2 771.36 818.39 72.70 o 9 0 2 891.43 824.52 80.94 o 10 0 2 292.22 127.30 72.19 o -8 1 2 802.13 835.24 61.69 o -7 1 2 344.90 405.99 45.55 o -6 1 2 99.31 143.33 24.08 o -5 1 2 426.70 516.64 39.52 o -4 1 2 554.56 615.94 34.76 o -3 1 2 416.42 481.97 20.28 o -2 1 2 445.87 536.13 20.51 o -1 1 2 18577.08 19264.08 174.88 o 0 1 2 5372.77 4863.77 47.74 o 1 1 2 10517.26 9717.83 91.86 o 2 1 2 1738.54 1606.87 26.09 o 3 1 2 5325.43 4837.82 53.84 o 4 1 2 2717.95 2332.27 35.65 o 5 1 2 537.52 579.33 33.25 o 6 1 2 1885.91 1889.02 40.05 o 7 1 2 204.20 225.53 49.20 o 8 1 2 757.24 714.69 49.94 o 9 1 2 87.22 82.17 44.05 o 10 1 2 162.36 62.62 49.26 o -8 2 2 444.30 479.67 57.01 o -7 2 2 20.78 34.26 27.96 o -6 2 2 160.37 178.47 31.62 o -5 2 2 3143.79 3026.05 48.60 o -4 2 2 475.41 520.78 19.74 o -3 2 2 3926.22 3569.26 56.62 o -2 2 2 30261.05 34394.16 312.54 o -1 2 2 1787.33 1783.27 23.85 o 0 2 2 14.03 4.96 5.51 o 1 2 2 1159.29 1209.55 47.39 o 2 2 2 9399.59 8844.67 70.88 o 3 2 2 1076.10 952.02 33.72 o 4 2 2 871.19 787.22 45.62 o 5 2 2 249.20 258.30 21.06 o 6 2 2 12.79 29.75 22.13 o 7 2 2 173.41 181.42 39.31 o 8 2 2 724.66 882.51 74.39 o 9 2 2 307.44 243.97 69.07 o 10 2 2 31.20 31.67 49.88 o -10 3 2 200.56 251.72 86.68 o -9 3 2 47.19 70.30 72.26 o -8 3 2 325.74 274.77 57.53 o -7 3 2 337.09 318.57 37.09 o -6 3 2 1236.37 1334.83 38.11 o -5 3 2 277.79 290.47 26.09 o -4 3 2 7849.68 8193.39 108.28 o -3 3 2 4902.42 4660.98 53.68 o -2 3 2 612.50 628.13 17.64 o -1 3 2 5739.72 5788.25 48.65 o 0 3 2 0.68 -2.10 7.28 o 1 3 2 826.34 835.50 23.73 o 2 3 2 5328.62 5066.22 63.71 o 3 3 2 1811.30 1884.07 48.49 o 4 3 2 383.73 422.61 17.14 o 5 3 2 141.34 173.94 35.44 o 6 3 2 106.22 102.62 38.15 o 7 3 2 131.78 111.50 37.08 o 8 3 2 92.20 44.90 53.57 o 9 3 2 169.74 104.03 64.76 o 10 3 2 18.33 8.94 73.33 o -10 4 2 47.20 -2.68 83.62 o -9 4 2 561.26 598.73 83.95 o -8 4 2 69.31 138.45 65.65 o -7 4 2 1111.96 1167.03 51.28 o -6 4 2 508.88 597.44 29.80 o -5 4 2 4860.74 4670.61 73.50 o -4 4 2 29046.95 31138.46 259.40 o 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