#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/64/2236493.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_2236493_Fobs loop_ _publ_author_name 'Ingram, C. W.' 'Liao, L.' 'Bacsa, J.' _publ_section_title ; catena-Poly[zinc-\m~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}] ; _journal_coeditor_code MW2087 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1410 _journal_volume 68 _journal_year 2012 _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 127.200 _cell_angle_gamma 90.000 _cell_length_a 20.7264 _cell_length_b 8.9791 _cell_length_c 13.9745 _exptl_crystal_F_000 1055.80 _reflns_d_resolution_high 0.8500 _cod_data_source_file mw2087Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4C1616M in C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.74 _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 29723.37 36009.30 1270.05 o 4 0 0 2133.86 2448.89 150.29 o 6 0 0 4654.41 5045.67 218.80 o 8 0 0 8383.25 8454.32 412.41 o 10 0 0 9415.64 9777.71 422.66 o 14 0 0 24882.66 24522.75 799.16 o 16 0 0 6277.01 6540.06 155.16 o 18 0 0 3848.43 4231.67 121.57 o 3 1 0 2922.22 3148.27 74.86 o 5 1 0 190.17 154.72 16.99 o 9 1 0 1530.67 1589.10 89.25 o 11 1 0 2179.27 2087.68 113.87 o 13 1 0 8046.32 7714.65 324.18 o 15 1 0 23.08 27.74 14.52 o 17 1 0 1990.18 2137.87 59.04 o 19 1 0 1693.78 1796.32 69.76 o 0 2 0 12067.01 14919.17 402.36 o 2 2 0 10931.10 13021.22 226.38 o 4 2 0 1470.89 1343.38 92.40 o 6 2 0 3452.35 3313.05 95.89 o 8 2 0 5195.68 5286.39 238.01 o 10 2 0 4389.99 4364.11 204.15 o 12 2 0 49.82 43.09 30.78 o 14 2 0 407.32 397.47 21.43 o 16 2 0 63.22 52.75 11.17 o 18 2 0 487.93 475.78 23.51 o 1 3 0 14.36 3.02 8.22 o 3 3 0 6268.05 6463.66 149.51 o 5 3 0 20509.85 20670.79 645.90 o 7 3 0 4076.74 3921.96 182.61 o 9 3 0 13425.32 14532.69 622.71 o 11 3 0 1842.13 2046.64 115.93 o 13 3 0 1052.94 1032.90 36.79 o 15 3 0 168.93 121.19 61.55 o 17 3 0 554.26 553.62 35.91 o 0 4 0 1750.72 2166.83 247.75 o 2 4 0 345.84 413.30 29.67 o 4 4 0 323.22 275.27 53.86 o 6 4 0 25.07 18.47 22.57 o 8 4 0 2945.27 3069.45 154.91 o 10 4 0 3166.33 3421.33 172.35 o 12 4 0 50.51 48.11 12.02 o 14 4 0 613.48 531.10 36.02 o 16 4 0 29.81 26.67 14.36 o 1 5 0 0.02 3.08 19.49 o 3 5 0 0.32 -16.41 17.44 o 5 5 0 117.67 114.90 27.70 o 7 5 0 33.45 80.02 27.70 o 9 5 0 2575.21 2561.63 137.47 o 11 5 0 287.51 259.61 28.28 o 13 5 0 5.87 -10.98 10.98 o 15 5 0 5.05 -14.36 14.36 o 17 5 0 10.71 15.39 11.28 o 4 6 0 188.82 194.75 36.42 o 6 6 0 5781.15 5675.27 162.92 o 8 6 0 2704.94 2630.37 139.52 o 10 6 0 100.73 88.10 17.86 o 12 6 0 159.60 153.88 20.66 o 14 6 0 31.81 30.78 16.41 o 1 7 0 1998.63 1794.11 55.13 o 3 7 0 54.23 32.83 17.44 o 5 7 0 3564.93 3736.40 113.61 o 7 7 0 6346.40 6211.92 109.96 o 9 7 0 5622.01 5811.20 130.55 o 11 7 0 731.26 836.48 28.65 o 13 7 0 567.49 589.46 22.84 o 0 8 0 239.85 214.41 36.93 o 2 8 0 883.55 941.43 29.29 o 4 8 0 364.26 390.56 26.41 o 6 8 0 56.71 61.23 10.26 o 8 8 0 91.47 79.75 12.75 o 10 8 0 616.77 667.22 25.02 o 12 8 0 782.92 765.69 23.91 o 1 9 0 1360.97 1456.04 37.47 o 3 9 0 928.26 1032.23 35.64 o 5 9 0 317.74 304.86 22.64 o 7 9 0 125.00 123.50 15.25 o 9 9 0 858.29 872.52 26.11 o 2 10 0 1754.93 1792.28 48.20 o 4 10 0 3454.01 3493.14 112.85 o 6 10 0 491.25 470.88 25.65 o -19 1 1 109.85 85.78 10.73 o -17 1 1 1.89 -8.62 8.62 o -15 1 1 2256.36 2120.80 42.14 o -13 1 1 1842.83 1715.28 103.61 o -11 1 1 4395.33 4915.02 226.72 o -9 1 1 1692.00 1674.24 86.17 o -7 1 1 6.59 6.55 11.23 o -5 1 1 387.08 422.36 33.91 o -3 1 1 972.47 1066.97 23.93 o 1 1 1 2665.86 3230.93 70.01 o 3 1 1 10906.44 12192.37 247.96 o 5 1 1 76.74 38.19 8.70 o 7 1 1 540.98 738.64 53.35 o 9 1 1 64.69 96.43 25.65 o 11 1 1 59.78 57.45 32.83 o 13 1 1 2047.76 2047.53 44.43 o 15 1 1 314.13 335.38 23.40 o 17 1 1 4.10 5.00 9.66 o -18 2 1 67.45 25.13 12.08 o -16 2 1 14.62 15.10 20.24 o -14 2 1 539.94 527.45 39.50 o -12 2 1 2253.30 2361.59 127.21 o -10 2 1 8979.96 9972.63 432.92 o -8 2 1 1307.80 1260.61 38.69 o -6 2 1 648.75 813.62 34.21 o -4 2 1 3107.53 3152.65 69.79 o -2 2 1 6.03 32.58 12.37 o 0 2 1 17224.39 20686.52 331.71 o 2 2 1 3621.97 3969.48 78.95 o 4 2 1 2189.52 2215.22 55.44 o 6 2 1 2988.58 3105.35 145.68 o 8 2 1 32.87 27.70 20.52 o 10 2 1 1255.60 1456.76 89.25 o 12 2 1 7398.81 7597.39 234.95 o 14 2 1 347.17 370.29 22.10 o 16 2 1 81.26 95.00 18.28 o 18 2 1 60.61 65.74 8.45 o -19 3 1 131.18 76.46 11.34 o -17 3 1 2608.75 2573.77 68.48 o -15 3 1 4007.44 3720.13 93.54 o -13 3 1 90.31 104.64 33.85 o -11 3 1 5450.92 5460.79 251.34 o -9 3 1 15928.56 16155.64 687.34 o -7 3 1 26022.53 27857.91 1165.41 o -5 3 1 8676.31 7968.10 213.65 o -3 3 1 1715.74 1659.75 70.88 o -1 3 1 11925.88 13177.58 291.01 o 1 3 1 3855.66 4246.85 133.01 o 3 3 1 10512.95 10502.80 307.15 o 5 3 1 4950.12 5123.27 229.80 o 7 3 1 18886.50 21000.89 887.39 o 9 3 1 7881.93 8872.88 392.91 o 11 3 1 479.81 450.36 59.50 o 13 3 1 4232.77 3934.22 79.06 o 15 3 1 1828.08 1814.15 61.04 o 17 3 1 371.84 341.52 22.64 o -18 4 1 3816.06 3788.59 127.21 o -16 4 1 7172.87 6901.13 226.72 o -14 4 1 905.09 749.73 39.07 o -12 4 1 39.33 36.93 30.78 o -10 4 1 7260.97 7556.67 339.57 o -8 4 1 3253.67 3175.11 156.96 o -6 4 1 8122.59 8535.36 371.37 o -4 4 1 11103.11 10558.01 253.10 o -2 4 1 6750.74 6733.42 292.45 o 0 4 1 6081.41 6168.72 195.01 o 2 4 1 6001.69 5806.70 233.61 o 6 4 1 9320.70 9135.51 399.07 o 8 4 1 2555.18 2189.24 120.03 o 10 4 1 392.78 376.50 53.35 o 12 4 1 2092.95 1963.44 44.41 o 14 4 1 1741.24 1707.07 69.76 o 16 4 1 1374.00 1454.70 58.48 o -17 5 1 2872.01 3000.71 103.61 o -15 5 1 827.28 877.13 42.06 o -13 5 1 127.78 174.73 22.45 o -11 5 1 18.41 7.18 27.70 o -9 5 1 93.71 230.82 46.16 o -7 5 1 5555.74 5877.30 267.76 o -5 5 1 1590.66 1546.01 87.20 o -3 5 1 3062.83 2850.16 135.93 o -1 5 1 822.59 816.93 83.10 o 1 5 1 1570.15 1496.79 121.57 o 3 5 1 9451.27 8903.21 859.69 o 5 5 1 124.47 68.73 25.65 o 7 5 1 1898.68 1770.68 103.61 o 9 5 1 344.22 308.79 48.22 o 11 5 1 1011.71 941.38 32.87 o 13 5 1 1721.07 1726.01 47.73 o 15 5 1 177.98 173.37 29.75 o -14 6 1 4000.17 4249.86 113.87 o -12 6 1 574.85 585.73 43.09 o -10 6 1 1602.44 1620.53 41.12 o -8 6 1 719.79 735.50 38.32 o -6 6 1 6310.35 5963.48 170.32 o -4 6 1 6220.91 5726.49 530.38 o 0 6 1 10551.11 10811.80 467.80 o 2 6 1 3963.94 3960.55 172.15 o 4 6 1 6631.86 6255.64 212.36 o 6 6 1 865.40 755.44 37.90 o 8 6 1 123.79 137.73 27.14 o 10 6 1 1996.09 2025.86 94.38 o 12 6 1 2776.50 2828.36 94.38 o 14 6 1 1778.37 1900.96 66.68 o -15 7 1 714.22 692.40 25.65 o -13 7 1 3890.59 3956.86 90.29 o -11 7 1 541.49 574.02 25.39 o -9 7 1 27.88 30.78 12.33 o -7 7 1 2009.25 1918.27 43.18 o -5 7 1 651.95 703.76 46.16 o -3 7 1 1119.49 1035.12 54.37 o -1 7 1 2534.50 2189.88 63.84 o 1 7 1 5613.30 5262.48 137.83 o 3 7 1 7558.99 7534.17 213.20 o 5 7 1 484.57 453.19 22.66 o 7 7 1 8.07 11.89 9.86 o 9 7 1 243.07 298.51 25.65 o 11 7 1 1507.69 1544.49 41.33 o 13 7 1 1729.73 1867.11 63.60 o -12 8 1 136.65 98.53 31.80 o -10 8 1 259.37 309.37 20.31 o -8 8 1 1621.91 1672.92 38.55 o -6 8 1 395.43 425.02 20.72 o -4 8 1 111.78 87.48 13.73 o -2 8 1 193.47 157.25 41.55 o 0 8 1 1379.57 1338.32 46.06 o 2 8 1 215.60 204.41 45.14 o 4 8 1 691.96 733.59 31.40 o 6 8 1 936.28 1015.97 28.21 o 8 8 1 2.40 29.72 15.90 o 10 8 1 312.22 321.37 18.82 o -9 9 1 1362.69 1451.00 38.08 o -7 9 1 3011.92 3194.12 63.49 o -5 9 1 807.21 883.92 32.43 o -3 9 1 964.17 1041.69 35.64 o -1 9 1 258.36 233.35 24.29 o 1 9 1 3.12 -9.07 9.07 o 3 9 1 1.44 13.34 15.39 o 5 9 1 364.13 391.39 24.11 o 7 9 1 134.18 132.59 38.47 o 9 9 1 1500.07 1406.13 35.18 o -6 10 1 132.43 88.23 20.52 o -4 10 1 356.22 363.16 26.67 o -2 10 1 1215.75 1197.21 55.40 o 0 10 1 856.70 775.57 36.93 o 2 10 1 240.45 179.53 23.60 o 4 10 1 151.92 143.62 20.52 o -20 0 2 1181.64 1225.94 38.76 o -18 0 2 1708.24 1753.74 83.10 o -16 0 2 5574.50 5299.39 127.96 o -14 0 2 21748.05 21092.20 896.62 o -10 0 2 1377.14 1189.00 68.73 o -8 0 2 2139.53 2240.36 79.74 o -6 0 2 1025.29 1209.52 67.71 o -4 0 2 24495.45 24715.83 1465.48 o -2 0 2 7100.88 7289.44 286.73 o 0 0 2 55337.78 58562.75 1899.85 o 2 0 2 8851.47 9121.36 205.51 o 4 0 2 16994.37 16067.33 714.53 o 6 0 2 4674.47 5100.70 210.31 o 8 0 2 457.19 482.17 49.24 o 10 0 2 2229.83 2261.05 113.87 o 12 0 2 539.26 534.49 46.16 o 14 0 2 1048.48 1149.64 40.87 o 16 0 2 3664.60 3890.16 137.47 o -19 1 2 226.34 222.29 17.44 o -17 1 2 6027.09 5996.47 101.51 o -15 1 2 70.06 57.82 23.08 o -13 1 2 7436.22 7705.42 343.67 o -11 1 2 3105.76 3054.06 144.65 o -9 1 2 3423.08 3278.75 94.27 o -7 1 2 5.98 24.11 10.88 o -5 1 2 1298.40 1134.07 63.08 o -3 1 2 85696.02 97966.77 1695.18 o -1 1 2 7825.70 8745.48 165.18 o 1 1 2 38.28 58.18 5.16 o 3 1 2 7327.51 7500.98 126.72 o 5 1 2 33019.01 36786.18 1529.59 o 7 1 2 1349.08 1180.82 40.10 o 9 1 2 3536.28 3831.68 173.37 o 11 1 2 2639.18 2993.53 144.65 o 13 1 2 2079.56 2107.68 44.96 o 15 1 2 1823.59 1995.16 46.14 o 17 1 2 1516.07 1498.55 34.87 o -20 2 2 868.43 751.90 29.64 o -18 2 2 348.06 385.73 41.04 o -16 2 2 2.67 1.82 11.24 o -14 2 2 4739.70 4800.12 228.77 o -12 2 2 2255.59 2326.71 124.13 o -10 2 2 132.73 84.83 21.03 o -8 2 2 10915.29 11205.74 250.73 o -6 2 2 10758.07 10074.56 250.01 o -4 2 2 57317.48 62598.43 1258.38 o -2 2 2 3469.89 4176.18 79.40 o 0 2 2 629.83 662.71 20.89 o 2 2 2 1711.50 1703.67 59.39 o 4 2 2 5262.81 5171.89 171.62 o 6 2 2 8424.57 9935.70 428.82 o 8 2 2 3229.86 3722.32 123.16 o 10 2 2 8665.50 9549.96 392.91 o 12 2 2 316.46 294.09 21.11 o 14 2 2 334.71 320.11 22.39 o 16 2 2 1450.23 1516.35 43.85 o -19 3 2 86.04 66.97 12.31 o -17 3 2 948.46 884.27 35.86 o -15 3 2 799.12 681.31 32.86 o -13 3 2 2943.70 2929.93 149.78 o -11 3 2 2511.73 2624.21 135.42 o -9 3 2 1994.54 1864.45 69.93 o -7 3 2 3168.57 3050.79 86.34 o -5 3 2 9115.25 8936.08 199.80 o -3 3 2 986.53 1082.23 47.90 o -1 3 2 4299.35 4502.52 135.28 o 1 3 2 406.26 552.18 31.30 o 3 3 2 41.21 11.77 13.56 o 5 3 2 5542.46 5428.98 244.16 o 7 3 2 1736.04 1621.92 95.41 o 9 3 2 2672.63 3015.81 106.95 o 11 3 2 749.96 723.76 33.97 o 13 3 2 1254.77 1186.79 61.04 o 15 3 2 249.15 255.45 31.80 o -18 4 2 15.19 22.24 12.08 o -16 4 2 348.50 356.72 21.51 o -14 4 2 186.18 251.14 22.16 o -12 4 2 709.01 747.87 65.66 o -10 4 2 2.00 -14.36 21.54 o -8 4 2 746.35 771.47 59.50 o -6 4 2 7.43 3.02 13.00 o -4 4 2 4647.35 4660.62 119.30 o -2 4 2 899.70 1049.97 46.18 o 0 4 2 950.30 891.34 41.40 o 2 4 2 15.51 60.53 20.52 o 4 4 2 245.16 311.87 44.11 o 6 4 2 2579.20 2687.82 137.47 o 8 4 2 730.84 671.95 62.58 o 10 4 2 500.35 472.45 23.03 o 12 4 2 412.07 438.71 24.19 o 14 4 2 692.00 761.21 42.06 o 16 4 2 502.04 529.36 31.80 o -17 5 2 6.47 22.57 15.39 o -15 5 2 26.84 10.26 15.39 o -13 5 2 8.12 -11.15 11.15 o -11 5 2 5.08 10.26 30.78 o -9 5 2 70.17 41.04 27.70 o -7 5 2 3.50 32.83 22.57 o -5 5 2 1.34 17.44 21.54 o -3 5 2 835.01 1079.76 62.42 o -1 5 2 4186.43 4911.94 223.64 o 1 5 2 21.38 24.62 23.60 o 5 5 2 642.44 573.47 56.42 o 7 5 2 591.56 652.46 60.53 o 9 5 2 154.80 164.12 18.50 o 11 5 2 1867.17 1757.16 74.19 o 13 5 2 2026.64 1918.84 50.64 o 15 5 2 178.12 232.88 25.65 o -16 6 2 8.99 18.47 13.34 o -14 6 2 109.97 89.00 12.68 o -12 6 2 83.86 122.71 65.66 o -10 6 2 432.77 434.71 22.64 o -8 6 2 2643.51 2611.27 83.26 o -6 6 2 561.24 462.27 183.12 o -4 6 2 694.70 562.66 101.05 o -2 6 2 694.78 636.05 56.42 o 0 6 2 482.92 651.44 59.50 o 2 6 2 144.49 154.70 25.04 o 4 6 2 243.66 169.50 32.83 o 6 6 2 1277.00 1251.21 49.99 o 8 6 2 122.45 114.00 14.56 o 10 6 2 1795.06 1777.86 65.66 o 12 6 2 347.06 368.95 28.72 o 14 6 2 15.26 7.18 13.34 o -15 7 2 506.53 497.30 20.66 o -13 7 2 357.35 407.85 22.12 o -11 7 2 1675.07 1768.90 47.51 o -9 7 2 1904.47 1911.17 43.22 o -7 7 2 2319.50 2361.10 50.50 o -5 7 2 885.86 901.75 51.29 o -3 7 2 960.95 881.05 35.55 o -1 7 2 952.66 827.89 34.09 o 1 7 2 413.08 404.83 24.85 o 3 7 2 102.58 54.81 15.17 o 5 7 2 174.92 150.07 27.54 o 7 7 2 240.41 294.89 18.98 o 9 7 2 1122.99 1181.57 34.80 o 11 7 2 979.63 1074.10 44.11 o -14 8 2 517.72 526.36 19.21 o -12 8 2 2347.05 2487.06 59.47 o -10 8 2 920.27 995.65 31.89 o -8 8 2 889.02 863.97 26.05 o -6 8 2 82.05 88.21 12.81 o -4 8 2 1517.24 1591.15 71.81 o -2 8 2 2865.14 2904.64 81.61 o 0 8 2 1544.91 1502.00 49.33 o 2 8 2 2648.30 2661.56 70.99 o 4 8 2 168.49 160.43 22.77 o 6 8 2 2150.75 2231.30 47.40 o 8 8 2 4.83 -0.30 9.77 o 10 8 2 844.48 865.29 25.74 o -11 9 2 648.01 680.23 35.39 o -9 9 2 134.59 147.57 16.16 o -7 9 2 2206.62 2455.18 50.91 o -5 9 2 1301.26 1317.60 40.60 o -3 9 2 590.91 676.06 44.11 o -1 9 2 1462.39 1566.03 50.05 o 1 9 2 2447.96 2472.27 65.14 o 3 9 2 606.09 624.25 27.02 o 5 9 2 280.72 295.02 20.16 o 7 9 2 1592.42 1540.34 38.80 o -2 10 2 368.78 325.21 27.70 o 0 10 2 266.89 236.98 24.62 o 2 10 2 445.66 410.35 26.67 o 4 10 2 318.34 318.02 22.57 o -21 1 3 255.37 281.16 25.64 o -19 1 3 13.37 17.78 15.15 o -17 1 3 169.96 107.62 11.37 o -15 1 3 2064.60 2137.94 121.05 o -13 1 3 4353.39 4199.97 195.94 o -11 1 3 2753.97 2973.01 142.60 o -9 1 3 2614.61 2913.67 67.93 o -7 1 3 1419.54 1478.06 43.64 o -5 1 3 8296.75 8354.75 169.73 o -3 1 3 4088.82 4596.65 91.99 o -1 1 3 10448.15 10792.51 182.46 o 1 1 3 7064.39 7096.51 118.91 o 3 1 3 1584.05 1737.48 37.26 o 5 1 3 3834.56 4662.43 138.18 o 7 1 3 368.96 426.28 33.89 o 9 1 3 2109.50 2437.50 123.11 o 11 1 3 479.63 505.08 23.24 o 13 1 3 1101.96 1117.94 32.68 o 15 1 3 0.31 -6.58 9.19 o -20 2 3 480.97 435.30 21.65 o -18 2 3 2024.29 2036.29 46.74 o -16 2 3 389.23 336.09 27.23 o -14 2 3 2244.36 2174.88 84.45 o -12 2 3 5094.69 5061.12 163.94 o -10 2 3 3591.89 3648.05 168.25 o -8 2 3 4067.61 3873.33 107.77 o -6 2 3 10332.16 9905.10 245.97 o -4 2 3 34153.55 37510.28 838.87 o -2 2 3 6135.53 7094.77 142.28 o 0 2 3 17714.94 19371.64 755.43 o 2 2 3 1543.62 1465.41 57.45 o 4 2 3 267.54 422.09 25.01 o 6 2 3 909.67 908.88 46.78 o 8 2 3 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