#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208330.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_2208330_Fobs loop_ _publ_author_name 'Odaba\,so\catena-Poly[[diaquabarium(II)]-di-\m-2-formylbenzoato] ; _journal_coeditor_code HB6311 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m402 _journal_page_last m404 _journal_volume 62 _journal_year 2006 _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 95.364 _cell_angle_gamma 90.000 _cell_length_a 18.4346 _cell_length_b 11.6009 _cell_length_c 8.3914 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb6311Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE C:\C2C\ORHANM6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.95 _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 22058.13 22998.12 253.87 o 4 0 0 7991.81 7519.23 69.26 o 6 0 0 946.19 1450.10 64.64 o 8 0 0 11280.79 11104.94 39.31 o 10 0 0 36646.78 37494.80 286.04 o 12 0 0 12597.84 12142.26 206.55 o 14 0 0 5897.81 5759.59 105.48 o 16 0 0 2215.36 2273.72 19.30 o 18 0 0 2074.68 2150.11 22.38 o 20 0 0 781.51 723.16 28.74 o 22 0 0 1114.38 961.33 36.85 o 1 1 0 43834.10 41820.55 1728.93 o 3 1 0 77008.34 78445.06 1296.52 o 5 1 0 7098.71 6506.40 71.59 o 7 1 0 12614.56 12242.80 134.97 o 9 1 0 13070.88 12890.73 90.20 o 11 1 0 8658.21 8586.99 49.21 o 13 1 0 8574.73 8529.41 109.72 o 15 1 0 3341.79 3373.94 37.30 o 17 1 0 2179.57 2210.13 20.51 o 19 1 0 1474.64 1483.94 29.83 o 21 1 0 920.10 814.09 25.66 o 0 2 0 655.15 545.52 71.10 o 2 2 0 30892.12 29778.35 1292.23 o 4 2 0 11768.67 11153.78 959.84 o 6 2 0 35729.23 35515.50 375.99 o 8 2 0 5730.40 5655.76 44.58 o 10 2 0 4003.52 3852.06 39.39 o 12 2 0 3690.42 3692.72 52.03 o 14 2 0 1965.96 1968.20 30.18 o 16 2 0 2138.05 2192.66 35.64 o 18 2 0 1406.37 1477.13 29.62 o 20 2 0 909.28 903.32 20.59 o 22 2 0 70.53 96.80 14.81 o 1 3 0 619.76 714.25 80.84 o 3 3 0 10627.08 10176.48 419.77 o 5 3 0 14600.40 14356.47 437.37 o 7 3 0 10055.48 9928.79 213.50 o 9 3 0 423.12 396.81 13.73 o 11 3 0 551.35 596.04 13.97 o 13 3 0 223.26 216.20 7.80 o 15 3 0 1907.93 1932.05 31.90 o 17 3 0 600.11 588.85 12.25 o 19 3 0 40.65 56.37 10.23 o 21 3 0 44.96 54.05 11.40 o 0 4 0 195.55 146.60 22.43 o 2 4 0 9490.18 9717.99 617.77 o 4 4 0 966.67 979.26 47.32 o 6 4 0 2239.37 2465.11 63.72 o 8 4 0 1629.66 1733.93 42.20 o 10 4 0 72.80 65.07 7.74 o 12 4 0 173.12 182.33 9.18 o 14 4 0 0.26 -8.23 9.61 o 16 4 0 52.65 56.11 10.19 o 18 4 0 19.67 37.60 9.64 o 20 4 0 94.38 68.14 9.84 o 1 5 0 11068.65 11699.76 849.62 o 3 5 0 1075.73 828.36 53.81 o 5 5 0 771.12 684.02 26.81 o 7 5 0 3637.16 3496.96 134.63 o 9 5 0 5.03 18.90 9.68 o 11 5 0 1484.56 1421.82 35.62 o 13 5 0 3.48 24.35 9.30 o 15 5 0 982.55 969.09 26.23 o 17 5 0 956.29 879.48 20.93 o 19 5 0 119.09 100.53 10.35 o 21 5 0 45.47 37.40 10.92 o 0 6 0 9764.56 8742.37 982.91 o 2 6 0 4289.78 3662.44 223.69 o 4 6 0 13947.61 13095.08 656.75 o 6 6 0 2733.62 2555.70 106.04 o 8 6 0 6986.87 7124.35 263.52 o 10 6 0 1558.26 1492.50 55.13 o 12 6 0 445.88 445.64 14.34 o 14 6 0 2745.93 2713.24 83.94 o 16 6 0 1137.91 1111.16 30.98 o 18 6 0 1139.50 1068.21 21.04 o 20 6 0 150.29 135.41 11.12 o 1 7 0 10520.86 9358.36 671.52 o 3 7 0 9802.77 9486.28 598.91 o 5 7 0 9125.45 8515.83 453.85 o 7 7 0 5340.43 5009.61 236.62 o 9 7 0 3332.66 3248.51 167.43 o 11 7 0 3815.71 3939.19 152.02 o 13 7 0 4319.95 4450.93 136.70 o 15 7 0 1125.12 1140.81 34.04 o 17 7 0 1017.99 1015.21 32.15 o 19 7 0 347.25 292.43 14.30 o 0 8 0 5678.90 5251.31 451.33 o 2 8 0 7053.20 6591.43 443.39 o 4 8 0 8691.51 8460.04 430.68 o 6 8 0 8902.93 9015.24 443.00 o 8 8 0 4864.92 4455.91 228.15 o 10 8 0 5558.91 5430.58 268.98 o 12 8 0 2072.64 2140.31 75.45 o 14 8 0 1663.77 1803.84 70.96 o 16 8 0 1175.05 1182.60 52.09 o 18 8 0 434.43 409.92 15.77 o 1 9 0 3331.71 3197.22 180.89 o 3 9 0 4384.93 4135.60 274.46 o 5 9 0 5065.20 5172.71 259.74 o 7 9 0 7813.38 8002.21 442.78 o 9 9 0 2824.39 2828.80 111.34 o 11 9 0 2194.04 2223.77 85.82 o 13 9 0 1061.79 1073.55 57.78 o 15 9 0 883.36 1015.52 53.61 o 17 9 0 573.35 623.64 24.07 o 0 10 0 1708.53 1834.26 179.09 o 2 10 0 2610.04 2499.82 168.13 o 4 10 0 2225.65 2229.01 131.06 o 6 10 0 968.83 929.41 47.84 o 8 10 0 2420.21 2402.78 128.96 o 10 10 0 1465.67 1496.84 75.89 o 12 10 0 988.67 1023.90 44.57 o 14 10 0 596.81 606.26 29.06 o 16 10 0 142.56 146.51 11.02 o 1 11 0 349.21 372.63 30.41 o 3 11 0 242.48 241.59 18.61 o 5 11 0 1943.14 1803.46 109.60 o 7 11 0 152.48 147.60 10.80 o 9 11 0 150.00 178.82 12.35 o 11 11 0 307.90 348.46 19.37 o 13 11 0 297.62 300.03 19.47 o 0 12 0 0.18 8.67 13.07 o 2 12 0 117.73 102.22 11.81 o 4 12 0 18.13 46.10 10.92 o 6 12 0 6.55 12.27 11.33 o 8 12 0 53.68 56.04 11.28 o 10 12 0 12.61 21.08 10.02 o 12 12 0 1.42 5.02 11.61 o 1 13 0 40.99 44.93 10.41 o 3 13 0 171.62 231.41 21.38 o 5 13 0 163.62 207.98 19.07 o 7 13 0 103.50 123.51 12.69 o 9 13 0 119.02 114.22 13.70 o 0 14 0 413.62 422.36 17.08 o 2 14 0 257.52 279.22 15.83 o 4 14 0 301.98 337.82 16.57 o -21 1 1 17.35 22.91 11.32 o -19 1 1 349.10 346.65 10.52 o -17 1 1 43.50 47.78 9.07 o -15 1 1 2259.17 2281.74 15.40 o -13 1 1 2852.08 2829.15 34.63 o -11 1 1 473.55 415.19 10.18 o -9 1 1 1906.19 1894.61 16.20 o -7 1 1 2654.31 2539.19 15.87 o -5 1 1 7694.63 7903.02 68.85 o -3 1 1 3694.31 3592.45 24.59 o -1 1 1 1838.92 2358.56 53.17 o 1 1 1 7201.31 7010.06 349.31 o 3 1 1 26135.86 27409.86 729.04 o 5 1 1 8614.12 9279.62 129.84 o 7 1 1 5067.46 5162.07 47.06 o 9 1 1 946.76 841.93 10.84 o 11 1 1 799.89 767.10 10.45 o 13 1 1 734.25 729.83 10.94 o 15 1 1 259.28 251.44 9.49 o 17 1 1 280.20 275.55 10.93 o 19 1 1 505.96 504.02 14.37 o 21 1 1 13.03 9.89 11.21 o -22 2 1 131.10 122.76 11.48 o -20 2 1 204.14 226.90 13.54 o -18 2 1 902.32 901.55 19.46 o -16 2 1 3045.16 3047.69 43.59 o -14 2 1 5236.77 5149.96 19.86 o -12 2 1 5215.03 5359.89 47.90 o -10 2 1 6909.45 6881.42 84.12 o -8 2 1 2019.93 1855.84 14.12 o -6 2 1 20105.13 20439.10 126.57 o -4 2 1 19882.76 19404.87 248.39 o -2 2 1 14805.49 14151.20 439.98 o 0 2 1 12121.25 11168.16 585.29 o 2 2 1 297.70 184.31 18.11 o 4 2 1 40869.11 40608.64 1154.62 o 6 2 1 29616.39 30094.70 596.46 o 8 2 1 12911.11 12671.26 161.52 o 10 2 1 2823.24 2584.76 45.39 o 12 2 1 518.23 466.74 9.77 o 14 2 1 2046.32 2095.97 26.89 o 16 2 1 1627.11 1633.42 25.97 o 18 2 1 864.53 862.80 14.88 o 20 2 1 446.12 408.46 11.00 o 22 2 1 300.29 264.47 12.17 o -21 3 1 730.46 659.96 21.45 o -19 3 1 681.96 676.78 15.10 o -17 3 1 4013.85 3970.66 62.16 o -15 3 1 2239.42 2244.39 18.58 o -13 3 1 5574.72 5625.88 44.10 o -11 3 1 9471.01 9416.59 98.20 o -9 3 1 16003.90 16312.43 230.16 o -7 3 1 33643.63 33172.55 403.41 o -5 3 1 7722.97 6602.71 117.46 o -3 3 1 13922.06 13092.82 447.48 o -1 3 1 3556.75 3143.03 148.84 o 1 3 1 34448.76 29505.30 3457.71 o 3 3 1 46657.50 41538.09 2236.06 o 5 3 1 47321.53 46392.54 1622.40 o 7 3 1 21621.73 21279.62 446.91 o 9 3 1 2490.82 2296.91 45.72 o 11 3 1 3525.80 3190.74 75.50 o 13 3 1 3219.89 3277.29 63.14 o 15 3 1 4363.04 4330.73 115.29 o 17 3 1 2190.06 2095.12 47.91 o 19 3 1 451.38 433.72 13.11 o 21 3 1 657.87 573.03 19.38 o -20 4 1 1328.65 1254.44 28.61 o -18 4 1 1087.11 1119.91 25.91 o -16 4 1 1873.15 1842.15 26.38 o -14 4 1 5786.54 5942.99 86.95 o -12 4 1 8610.63 8419.17 190.55 o -10 4 1 12405.91 12342.86 166.57 o -8 4 1 15910.92 15323.37 206.15 o -6 4 1 14355.66 13037.29 324.27 o -4 4 1 20852.93 19844.79 637.81 o -2 4 1 13383.62 12124.41 620.07 o 0 4 1 17577.40 16084.06 1110.51 o 2 4 1 41600.08 37982.63 2660.31 o 4 4 1 39855.11 37112.37 2227.43 o 6 4 1 16031.35 14938.32 715.92 o 8 4 1 12056.78 11850.76 372.29 o 10 4 1 4053.03 3892.72 106.01 o 12 4 1 6254.56 6079.55 134.95 o 14 4 1 4152.96 4124.10 135.71 o 16 4 1 1784.95 1800.29 46.19 o 18 4 1 1824.09 1748.09 42.44 o 20 4 1 560.27 501.88 14.81 o -21 5 1 440.52 377.42 11.91 o -19 5 1 706.17 718.04 13.39 o -17 5 1 1151.47 1163.42 26.02 o -15 5 1 3685.12 3866.29 102.41 o -13 5 1 5795.77 5904.05 134.00 o -11 5 1 6216.01 6191.57 108.99 o -9 5 1 5284.30 4828.74 106.26 o -7 5 1 9390.76 8945.74 231.33 o -5 5 1 16751.25 16708.44 628.68 o -3 5 1 21076.96 19799.86 1004.28 o -1 5 1 26747.13 24306.23 1550.08 o 1 5 1 25986.88 23877.38 1820.69 o 3 5 1 9897.46 9146.38 589.51 o 5 5 1 4625.28 3886.76 187.07 o 7 5 1 5443.15 5184.82 213.96 o 9 5 1 11977.15 11607.93 356.97 o 11 5 1 12124.70 12196.64 314.98 o 13 5 1 2661.28 2612.38 86.67 o 15 5 1 1054.87 1094.60 22.23 o 17 5 1 655.03 657.10 12.70 o 19 5 1 1116.30 1080.14 25.56 o -20 6 1 462.11 401.56 13.62 o -18 6 1 645.95 635.53 19.91 o -16 6 1 714.55 832.83 18.74 o -14 6 1 909.87 938.09 19.88 o -12 6 1 3062.49 3120.26 74.72 o -10 6 1 7091.33 6810.48 210.74 o -8 6 1 2158.26 2140.15 59.40 o -6 6 1 3284.00 3391.23 107.97 o -4 6 1 6923.10 6304.02 260.39 o -2 6 1 22721.21 21452.00 1293.54 o 0 6 1 24114.83 22466.48 1594.75 o 2 6 1 812.46 586.61 27.54 o 4 6 1 1967.39 1890.51 106.45 o 6 6 1 3125.94 2897.82 124.62 o 8 6 1 5554.43 5215.03 262.56 o 10 6 1 5618.07 5633.84 246.13 o 12 6 1 1744.79 1777.55 52.21 o 14 6 1 1944.12 1996.73 67.18 o 16 6 1 816.03 848.07 31.80 o 18 6 1 282.20 292.49 11.40 o 20 6 1 262.92 232.38 12.14 o -19 7 1 311.60 332.63 12.69 o -17 7 1 276.31 309.52 12.43 o -15 7 1 98.32 129.59 11.85 o -13 7 1 196.61 224.44 19.27 o -11 7 1 132.04 155.33 9.62 o -9 7 1 3055.26 3147.89 137.74 o -7 7 1 1735.06 1791.92 84.07 o -5 7 1 1160.05 1103.64 52.27 o -3 7 1 3093.03 2880.93 159.58 o -1 7 1 2521.20 2178.75 146.44 o 1 7 1 4307.55 4320.66 293.68 o 3 7 1 1163.77 1166.12 52.85 o 5 7 1 10.05 21.36 9.42 o 7 7 1 1069.46 1045.39 51.08 o 9 7 1 1287.62 1283.48 63.29 o 11 7 1 794.27 781.14 43.95 o 13 7 1 1183.76 1266.67 48.43 o 15 7 1 106.78 131.34 10.58 o 17 7 1 321.79 368.06 16.37 o 19 7 1 53.81 58.34 12.05 o -18 8 1 32.66 26.43 11.14 o -16 8 1 17.18 7.55 11.35 o -14 8 1 69.72 88.15 10.38 o -12 8 1 0.13 12.74 8.75 o -10 8 1 308.84 301.61 15.21 o -8 8 1 140.29 161.75 9.26 o -6 8 1 381.41 367.86 21.17 o -4 8 1 436.98 418.91 28.42 o -2 8 1 60.19 52.09 12.21 o 0 8 1 238.75 305.94 27.50 o 2 8 1 13.02 25.86 10.96 o 4 8 1 21.29 26.89 9.60 o 6 8 1 7.03 28.10 10.32 o 8 8 1 11.53 33.22 9.28 o 10 8 1 33.96 27.61 9.52 o 12 8 1 35.56 50.01 9.20 o 14 8 1 0.32 23.72 10.87 o 16 8 1 37.49 48.95 13.31 o 18 8 1 0.12 6.97 11.46 o -17 9 1 28.73 21.28 12.24 o -15 9 1 48.74 65.47 10.46 o -13 9 1 962.63 916.59 35.04 o -11 9 1 457.95 443.45 24.78 o -9 9 1 431.34 429.99 20.15 o -7 9 1 35.20 29.40 10.52 o -5 9 1 54.82 82.55 9.79 o -3 9 1 2758.30 2792.25 161.79 o -1 9 1 1105.78 1134.13 74.77 o 1 9 1 832.41 869.04 45.47 o 3 9 1 181.11 221.00 17.83 o 5 9 1 183.59 199.75 17.16 o 7 9 1 1208.86 1198.29 53.85 o 9 9 1 512.48 564.37 35.07 o 11 9 1 246.74 233.38 15.16 o 13 9 1 123.06 126.03 11.40 o 15 9 1 17.65 23.87 10.88 o 17 9 1 79.03 62.78 11.73 o -16 10 1 259.64 237.82 14.31 o -14 10 1 331.91 294.96 11.74 o -12 10 1 644.79 660.88 27.45 o -10 10 1 1002.92 1045.68 65.15 o -8 10 1 1306.08 1412.32 76.55 o -6 10 1 2854.14 3001.01 149.73 o -4 10 1 1564.29 1616.37 93.16 o -2 10 1 943.19 943.43 53.07 o 0 10 1 2776.06 2800.40 168.90 o 2 10 1 2283.64 2420.11 155.56 o 4 10 1 2489.56 2538.85 138.31 o 6 10 1 427.31 477.61 32.20 o 8 10 1 659.25 642.68 29.82 o 10 10 1 1246.94 1282.15 69.85 o 12 10 1 843.95 824.01 38.40 o 14 10 1 341.40 336.82 22.24 o -13 11 1 291.89 341.57 23.73 o -11 11 1 1088.46 1171.14 57.34 o -9 11 1 1801.25 1894.93 100.97 o -7 11 1 2797.03 2790.91 140.15 o -5 11 1 1766.90 1785.11 93.69 o -3 11 1 2276.58 2197.46 172.53 o -1 11 1 2388.55 2450.23 130.52 o 1 11 1 2719.85 2773.51 131.45 o 3 11 1 2327.30 2400.74 112.98 o 5 11 1 1847.86 2039.66 109.97 o 7 11 1 1274.41 1435.03 66.88 o 9 11 1 716.80 724.17 37.57 o 11 11 1 1033.43 991.46 76.52 o 13 11 1 680.13 616.51 36.91 o -12 12 1 277.26 275.67 13.12 o -10 12 1 985.86 988.72 62.77 o -8 12 1 1468.69 1463.33 85.74 o -6 12 1 1648.44 1691.40 89.95 o -4 12 1 2388.66 2414.04 136.17 o -2 12 1 2829.56 2948.24 153.11 o 0 12 1 1951.16 2081.38 120.10 o 2 12 1 1655.87 1674.99 83.89 o 4 12 1 836.52 944.86 34.87 o 6 12 1 1373.69 1415.04 90.41 o 8 12 1 1566.53 1596.49 101.85 o 10 12 1 833.11 899.26 47.69 o -9 13 1 583.17 524.72 34.68 o -7 13 1 944.20 937.09 44.89 o -5 13 1 1313.05 1330.16 81.51 o -3 13 1 1115.66 1209.53 58.91 o -1 13 1 1403.28 1459.85 86.81 o 1 13 1 1061.39 1130.44 68.79 o 3 13 1 943.61 967.77 30.39 o 5 13 1 821.21 797.26 48.19 o 7 13 1 559.77 607.15 38.31 o 9 13 1 758.24 765.86 40.35 o -4 14 1 577.54 539.06 31.84 o -2 14 1 437.94 405.28 28.85 o 0 14 1 506.66 493.32 25.83 o 2 14 1 383.24 370.94 19.94 o -22 0 2 837.37 728.74 24.64 o -20 0 2 959.58 970.51 21.98 o -18 0 2 3007.21 3144.16 66.70 o -16 0 2 2646.20 2733.46 21.05 o -14 0 2 6914.97 7121.50 109.49 o -12 0 2 7812.40 8159.44 133.94 o -10 0 2 17787.82 18052.94 240.44 o -8 0 2 16107.32 15216.52 102.05 o -6 0 2 45732.78 46655.54 262.54 o -4 0 2 60190.15 60426.24 387.66 o -2 0 2 47269.54 48402.72 209.95 o 0 0 2 9100.02 8803.44 58.71 o 2 0 2 3900.55 5007.04 55.20 o 4 0 2 85279.24 88974.59 224.71 o 6 0 2 13164.35 12586.16 281.36 o 8 0 2 51644.51 53226.48 329.20 o 10 0 2 9538.03 9538.80 130.53 o 12 0 2 4400.00 4287.79 86.62 o 14 0 2 3270.03 3391.36 45.05 o 16 0 2 1335.39 1371.83 25.19 o 18 0 2 1356.86 1375.52 36.81 o 20 0 2 1057.02 984.05 45.58 o -21 1 2 869.13 866.61 18.73 o -19 1 2 1261.42 1276.38 21.61 o -17 1 2 1862.39 1931.66 14.82 o -15 1 2 2720.92 2730.21 21.72 o -13 1 2 7386.73 7408.78 68.88 o -11 1 2 13233.13 13429.83 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