#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208129.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_2208129_Fobs loop_ _publ_author_name 'Englert, Ulli' 'Schiffers, Stefanie' _publ_section_title ; catena-Poly[cadmium(II)-di-\m-chloro-\m-4-1H-pyridone-\kO:\kO] ; _journal_coeditor_code NC6058 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m194 _journal_page_last m195 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.057 _cell_angle_gamma 90.000 _cell_length_a 7.5100 _cell_length_b 15.5310 _cell_length_c 6.6809 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7475 _[local]_cod_data_source_file nc6058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SS 1D SHELXS97 TREF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 33801.26 31975.57 993.84 o 4 0 0 48957.71 47288.12 1476.98 o 6 0 0 1909.42 1871.11 38.80 o 8 0 0 3460.26 3365.48 92.16 o 1 1 0 32793.10 30082.84 842.96 o 3 1 0 14255.03 14369.84 228.52 o 5 1 0 11383.22 11589.66 139.46 o 7 1 0 1692.90 1613.41 36.76 o 9 1 0 1576.22 1550.97 34.33 o 0 2 0 34843.02 29755.53 1878.27 o 2 2 0 711.11 633.46 9.34 o 4 2 0 18965.27 18544.41 301.96 o 6 2 0 1573.54 1478.47 17.36 o 8 2 0 3153.47 3126.06 53.41 o 1 3 0 34236.98 32595.54 922.35 o 3 3 0 16331.86 17055.84 501.73 o 5 3 0 7177.29 7227.49 96.59 o 7 3 0 1733.72 1643.47 30.04 o 9 3 0 672.48 699.64 23.94 o 0 4 0 21048.02 20652.67 1073.68 o 2 4 0 13306.17 14615.68 458.37 o 4 4 0 8256.24 8823.18 232.23 o 6 4 0 2490.83 2475.82 37.19 o 8 4 0 1089.49 1169.52 24.17 o 1 5 0 19775.90 20400.25 449.65 o 3 5 0 15201.79 16244.76 481.81 o 5 5 0 4635.80 4689.08 95.62 o 7 5 0 3303.62 3275.28 56.60 o 9 5 0 524.62 513.58 25.44 o 0 6 0 8010.04 8262.97 144.32 o 2 6 0 29948.68 31671.47 1195.29 o 4 6 0 3749.72 4004.83 138.92 o 6 6 0 5942.22 5845.53 124.40 o 8 6 0 718.18 756.44 24.30 o 1 7 0 6891.79 6567.60 90.64 o 3 7 0 8933.54 9432.46 250.40 o 5 7 0 2182.79 2202.22 59.97 o 7 7 0 2856.35 2833.92 68.64 o 9 7 0 212.34 255.42 17.07 o 0 8 0 3784.14 4244.99 34.67 o 2 8 0 29076.18 30256.94 676.37 o 4 8 0 1754.65 1788.86 42.19 o 6 8 0 6214.65 6381.38 174.27 o 8 8 0 233.09 312.63 16.17 o 1 9 0 18471.91 18210.14 420.48 o 3 9 0 12685.63 13511.04 335.68 o 5 9 0 3105.86 3229.69 77.01 o 7 9 0 1928.81 1917.90 58.55 o 0 10 0 3936.76 4293.32 37.60 o 2 10 0 17046.56 17061.74 209.66 o 4 10 0 1958.09 1955.02 35.20 o 6 10 0 4895.05 5041.76 135.20 o 8 10 0 352.50 394.55 17.47 o 1 11 0 7538.34 7642.85 120.05 o 3 11 0 5600.60 5554.26 98.53 o 5 11 0 3670.42 3644.09 129.99 o 7 11 0 1717.89 1651.92 34.89 o 0 12 0 6209.27 6456.61 61.17 o 2 12 0 6942.87 6764.71 182.66 o 4 12 0 2531.01 2439.81 50.75 o 6 12 0 1758.12 1785.32 50.16 o 8 12 0 224.54 264.95 18.15 o 1 13 0 5191.95 5186.27 80.29 o 3 13 0 2502.38 2321.17 70.96 o 5 13 0 2159.60 2142.04 48.11 o 7 13 0 230.66 279.46 17.23 o 0 14 0 4043.86 4265.30 86.90 o 2 14 0 953.33 941.71 37.48 o 4 14 0 2417.57 2351.09 38.36 o 6 14 0 584.61 611.47 23.61 o 1 15 0 2119.79 2059.81 32.94 o 3 15 0 1042.47 1054.14 24.05 o 5 15 0 1532.71 1471.09 46.08 o 0 16 0 6242.40 6499.47 190.09 o 2 16 0 1177.32 1101.47 24.26 o 4 16 0 3270.86 3055.95 187.65 o 6 16 0 322.68 316.36 23.93 o 1 17 0 2336.70 2238.74 36.27 o 3 17 0 1450.57 1416.50 57.54 o 5 17 0 1174.92 1146.29 78.54 o 0 18 0 2744.06 2801.12 85.51 o 2 18 0 568.23 554.98 19.80 o 4 18 0 1572.18 1612.20 60.68 o 1 19 0 1343.82 1316.87 36.02 o 3 19 0 1097.96 1059.65 30.99 o 0 20 0 952.56 1000.70 76.97 o 2 20 0 552.70 491.81 24.55 o -10 1 1 1.68 17.31 7.29 o -8 1 1 93.79 97.08 10.85 o -6 1 1 46.08 40.07 4.03 o -4 1 1 344.86 331.12 6.16 o -2 1 1 5214.63 5477.69 39.07 o 0 1 1 2717.88 2926.58 56.46 o 2 1 1 18278.11 18870.48 962.71 o 4 1 1 1154.72 1217.23 25.88 o 6 1 1 1465.89 1371.39 26.60 o 8 1 1 4.02 3.05 4.52 o -9 2 1 36.29 38.50 8.87 o -7 2 1 503.49 490.70 12.42 o -5 2 1 81.06 70.30 4.30 o -3 2 1 1590.92 1737.05 18.07 o -1 2 1 185.65 208.28 4.42 o 1 2 1 32.37 66.23 3.00 o 3 2 1 6.91 4.67 2.39 o 5 2 1 59.32 53.21 4.77 o 7 2 1 65.30 67.65 6.64 o 9 2 1 12.72 22.33 6.65 o -8 3 1 38.42 60.58 9.60 o -6 3 1 1897.02 1855.78 17.11 o -4 3 1 555.85 532.01 8.47 o -2 3 1 12059.00 13133.61 382.14 o 0 3 1 7535.81 8578.01 304.71 o 2 3 1 5950.06 6324.90 155.00 o 4 3 1 3265.82 3346.10 59.62 o 6 3 1 804.13 738.98 18.37 o 8 3 1 309.66 300.06 11.71 o -9 4 1 287.03 282.87 16.40 o -7 4 1 179.83 183.53 9.00 o -5 4 1 1069.73 1068.67 12.44 o -3 4 1 701.77 753.55 24.64 o -1 4 1 525.90 533.86 19.92 o 1 4 1 607.97 665.44 24.67 o 3 4 1 88.86 105.38 4.67 o 5 4 1 9.04 30.46 11.54 o 7 4 1 61.55 55.75 6.44 o 9 4 1 64.12 79.28 10.45 o -8 5 1 457.13 454.22 18.65 o -6 5 1 372.39 343.22 10.93 o -4 5 1 3795.59 4109.58 128.71 o -2 5 1 2754.42 2950.44 63.02 o 0 5 1 11315.56 12091.12 397.15 o 2 5 1 3161.94 3220.82 71.31 o 4 5 1 3233.50 3255.87 84.48 o 6 5 1 754.68 693.98 17.66 o 8 5 1 399.39 408.45 15.12 o -9 6 1 39.47 65.70 9.97 o -7 6 1 152.22 145.08 8.83 o -5 6 1 161.19 158.02 6.36 o -3 6 1 319.18 346.98 7.40 o -1 6 1 100.40 104.59 4.79 o 1 6 1 530.00 565.96 16.41 o 3 6 1 70.95 89.49 4.51 o 5 6 1 52.16 53.93 5.40 o 7 6 1 40.38 52.52 7.29 o 9 6 1 0.14 8.07 6.02 o -8 7 1 108.10 130.77 8.51 o -6 7 1 166.37 180.46 8.05 o -4 7 1 913.35 911.15 28.17 o -2 7 1 310.03 291.14 7.15 o 0 7 1 2035.09 2170.73 40.76 o 2 7 1 487.35 450.04 15.20 o 4 7 1 570.74 522.98 15.99 o 6 7 1 224.79 237.74 10.40 o 8 7 1 70.94 97.82 9.63 o -9 8 1 13.19 3.50 10.25 o -7 8 1 0.81 1.33 4.96 o -5 8 1 15.68 15.78 4.30 o -3 8 1 98.77 116.21 6.53 o -1 8 1 500.37 531.37 12.56 o 1 8 1 879.08 962.63 30.26 o 3 8 1 1233.96 1269.79 31.61 o 5 8 1 89.60 98.78 8.48 o 7 8 1 141.93 150.32 9.29 o -8 9 1 19.34 35.32 7.01 o -6 9 1 36.16 32.20 6.72 o -4 9 1 3.28 6.76 4.11 o -2 9 1 210.51 227.06 6.80 o 0 9 1 173.43 176.68 7.61 o 2 9 1 176.54 171.59 7.60 o 4 9 1 86.40 87.11 7.67 o 6 9 1 31.01 25.41 6.12 o 8 9 1 0.77 -3.23 5.96 o -7 10 1 626.37 568.43 20.27 o -5 10 1 1.08 9.40 5.15 o -3 10 1 754.31 731.97 21.70 o -1 10 1 47.98 65.66 8.24 o 1 10 1 59.46 72.71 5.34 o 3 10 1 45.81 51.70 4.70 o 5 10 1 273.70 252.28 11.15 o 7 10 1 35.90 35.67 6.55 o -8 11 1 146.09 183.24 13.43 o -6 11 1 27.71 31.25 6.81 o -4 11 1 1079.81 1132.66 23.30 o -2 11 1 489.65 469.42 12.69 o 0 11 1 1738.79 1796.14 36.28 o 2 11 1 965.81 929.77 20.13 o 4 11 1 705.18 672.39 23.76 o 6 11 1 254.39 261.62 12.26 o 8 11 1 131.56 158.75 16.17 o -7 12 1 0.69 7.50 6.41 o -5 12 1 1015.07 962.45 20.23 o -3 12 1 24.97 32.28 7.18 o -1 12 1 651.85 598.17 13.72 o 1 12 1 13.99 23.14 3.69 o 3 12 1 3.40 11.51 4.58 o 5 12 1 38.76 20.67 6.33 o 7 12 1 8.29 14.58 5.93 o -6 13 1 461.85 459.14 20.05 o -4 13 1 343.73 356.25 12.56 o -2 13 1 716.10 697.06 15.71 o 0 13 1 1577.21 1573.35 29.11 o 2 13 1 324.51 329.31 12.01 o 4 13 1 1121.75 1095.35 42.83 o 6 13 1 124.84 139.23 11.41 o -7 14 1 88.20 82.97 11.24 o -5 14 1 1.20 2.18 6.91 o -3 14 1 67.36 65.98 8.04 o -1 14 1 64.69 63.73 6.27 o 1 14 1 1.44 0.46 5.87 o 3 14 1 89.79 89.34 11.52 o 5 14 1 9.99 0.94 7.11 o 7 14 1 4.87 16.46 7.33 o -6 15 1 96.58 113.38 12.90 o -4 15 1 95.66 110.14 10.78 o -2 15 1 384.24 381.05 12.06 o 0 15 1 10.77 20.33 6.68 o 2 15 1 571.83 516.97 17.42 o 4 15 1 3.59 18.53 8.50 o 6 15 1 198.12 234.77 18.80 o -5 16 1 51.35 45.38 9.23 o -3 16 1 25.52 24.59 7.24 o -1 16 1 77.24 72.63 8.48 o 1 16 1 138.78 134.04 10.56 o 3 16 1 6.72 7.92 7.64 o 5 16 1 95.62 92.37 12.84 o -4 17 1 0.69 16.38 6.97 o -2 17 1 7.52 11.51 7.69 o 0 17 1 0.26 -1.41 5.14 o 2 17 1 33.82 20.53 7.78 o 4 17 1 2.16 7.05 7.62 o -5 18 1 71.35 58.51 18.28 o -3 18 1 7.99 6.33 8.41 o -1 18 1 29.63 30.90 8.84 o 1 18 1 5.40 7.00 5.35 o 3 18 1 6.96 3.90 6.88 o -2 19 1 37.72 39.62 9.10 o 0 19 1 102.25 96.18 11.61 o 2 19 1 108.45 106.89 11.55 o -1 20 1 4.40 19.72 8.13 o 1 20 1 0.82 1.38 8.05 o -8 0 2 546.68 613.92 36.14 o -6 0 2 8990.90 9122.41 67.50 o -4 0 2 3424.77 3544.26 39.33 o -2 0 2 49166.01 40543.95 1878.65 o 0 0 2 1664.27 1619.20 25.19 o 2 0 2 28834.80 28320.08 1955.91 o 4 0 2 9.17 35.39 5.02 o 6 0 2 4004.26 4063.90 193.58 o 8 0 2 7.60 63.18 16.45 o -9 1 2 188.80 199.39 14.76 o -7 1 2 5320.19 5291.06 39.32 o -5 1 2 2136.64 1998.21 24.73 o -3 1 2 24271.34 22871.39 405.44 o -1 1 2 8809.50 8966.08 245.63 o 1 1 2 28498.56 26593.47 931.29 o 3 1 2 9371.10 9802.66 284.06 o 5 1 2 5919.31 5925.07 173.51 o 7 1 2 2085.07 1909.68 89.27 o 9 1 2 454.87 471.15 18.98 o -8 2 2 799.98 876.51 24.84 o -6 2 2 6435.92 6310.58 40.87 o -4 2 2 2523.14 2473.33 20.60 o -2 2 2 27580.94 26027.59 527.54 o 0 2 2 4479.54 4708.54 108.31 o 2 2 2 36370.11 34609.42 1588.75 o 4 2 2 4897.89 5059.71 140.66 o 6 2 2 9190.98 8808.03 355.04 o 8 2 2 786.84 707.11 35.16 o -9 3 2 707.70 687.01 24.16 o -7 3 2 4442.18 4313.99 42.60 o -5 3 2 6996.23 7044.62 34.80 o -3 3 2 24769.64 24363.49 238.09 o -1 3 2 23113.09 23193.76 771.68 o 1 3 2 28063.98 27436.58 1078.61 o 3 3 2 10194.95 10551.82 275.15 o 5 3 2 5485.65 5607.60 131.20 o 7 3 2 1582.79 1490.35 44.35 o 9 3 2 587.45 569.31 18.94 o -8 4 2 1578.55 1555.96 46.90 o -6 4 2 6911.88 6884.69 39.43 o -4 4 2 15046.72 15799.04 329.36 o -2 4 2 32944.86 31809.08 980.38 o 0 4 2 33507.02 34111.81 1473.32 o 2 4 2 22865.98 22841.40 738.05 o 4 4 2 8957.58 8829.23 248.52 o 6 4 2 3392.38 3338.50 108.38 o 8 4 2 866.03 898.97 22.48 o -9 5 2 1050.16 1054.22 52.41 o -7 5 2 1281.08 1223.69 33.71 o -5 5 2 7537.64 7921.54 268.91 o -3 5 2 8364.24 8601.20 198.81 o -1 5 2 21072.92 21162.57 772.69 o 1 5 2 15875.07 16714.24 668.21 o 3 5 2 10188.40 10532.47 379.13 o 5 5 2 5066.44 5148.76 130.71 o 7 5 2 1174.89 1170.40 36.26 o 9 5 2 609.09 619.32 20.24 o -8 6 2 1535.80 1606.80 52.57 o -6 6 2 2221.81 2162.26 66.96 o -4 6 2 12447.05 12774.55 371.49 o -2 6 2 7088.48 7108.65 167.72 o 0 6 2 29790.86 30075.47 1118.92 o 2 6 2 5102.78 5243.50 199.15 o 4 6 2 11310.69 11528.98 274.33 o 6 6 2 913.98 894.86 23.41 o 8 6 2 1458.24 1522.36 37.78 o -9 7 2 1602.29 1586.27 89.68 o -7 7 2 678.25 681.71 25.74 o -5 7 2 9704.19 9784.41 223.67 o -3 7 2 5083.75 5347.84 125.43 o -1 7 2 21952.05 21979.37 629.36 o 1 7 2 10782.21 11261.53 472.28 o 3 7 2 11423.11 12015.05 432.97 o 5 7 2 5296.18 5169.28 215.73 o 7 7 2 1615.89 1622.77 35.94 o -8 8 2 1840.61 1916.83 43.41 o -6 8 2 1121.82 1045.16 21.10 o -4 8 2 11482.90 11644.00 406.73 o -2 8 2 2375.16 2422.44 50.36 o 0 8 2 23331.36 24028.46 685.90 o 2 8 2 1636.22 1618.38 54.16 o 4 8 2 10911.79 11473.55 421.26 o 6 8 2 396.07 390.94 13.49 o 8 8 2 1772.14 1867.44 72.49 o -9 9 2 1217.97 1191.08 64.70 o -7 9 2 788.12 789.06 20.59 o -5 9 2 8434.08 8835.73 281.80 o -3 9 2 5159.66 5239.80 161.05 o -1 9 2 17033.40 17091.40 569.87 o 1 9 2 5941.03 5903.09 216.79 o 3 9 2 5947.77 6014.62 203.15 o 5 9 2 1520.92 1463.47 50.92 o 7 9 2 667.42 711.20 22.40 o -8 10 2 1216.98 1300.03 47.90 o -6 10 2 487.13 453.20 18.83 o -4 10 2 6264.86 6366.34 185.65 o -2 10 2 1615.24 1553.58 44.65 o 0 10 2 12290.98 12507.29 314.00 o 2 10 2 1777.94 1733.39 43.14 o 4 10 2 6617.77 6743.92 237.69 o 6 10 2 459.52 447.43 15.37 o 8 10 2 1160.67 1300.37 44.65 o -7 11 2 356.60 373.28 15.14 o -5 11 2 1364.96 1360.34 32.53 o -3 11 2 1070.25 1067.49 29.20 o -1 11 2 3599.10 3504.64 122.38 o 1 11 2 2363.94 2248.10 47.07 o 3 11 2 4275.01 4302.84 191.09 o 5 11 2 1459.33 1409.89 41.63 o 7 11 2 1242.93 1276.08 35.73 o -8 12 2 1172.80 1178.03 38.14 o -6 12 2 1626.27 1593.04 45.18 o -4 12 2 5865.60 5876.96 204.55 o -2 12 2 5998.73 5910.78 180.94 o 0 12 2 7785.25 8009.56 186.57 o 2 12 2 4174.03 3947.68 96.10 o 4 12 2 2674.24 2663.64 115.64 o 6 12 2 768.97 727.30 25.28 o -7 13 2 1791.56 1690.66 44.05 o -5 13 2 2422.85 2358.20 59.69 o -3 13 2 6881.68 6952.29 170.79 o -1 13 2 6482.36 6532.21 178.66 o 1 13 2 5774.94 5731.86 157.19 o 3 13 2 4016.01 3787.68 164.40 o 5 13 2 1065.32 1099.07 64.26 o 7 13 2 904.95 910.14 49.33 o -6 14 2 1124.88 1078.06 40.56 o -4 14 2 1319.58 1323.84 49.67 o -2 14 2 4282.61 4230.53 75.06 o 0 14 2 2304.82 2314.25 52.68 o 2 14 2 5567.77 5424.21 138.68 o 4 14 2 1466.16 1452.43 86.70 o 6 14 2 1884.53 1834.19 139.03 o -5 15 2 688.75 717.26 25.48 o -3 15 2 3912.99 3847.26 87.44 o -1 15 2 2412.67 2348.54 52.20 o 1 15 2 3985.32 3946.00 85.84 o 3 15 2 2420.30 2252.70 83.73 o 5 15 2 1151.14 1169.92 79.26 o -6 16 2 1123.55 1133.18 34.00 o -4 16 2 676.77 646.59 23.31 o -2 16 2 3731.66 3690.44 79.27 o 0 16 2 793.49 779.31 21.69 o 2 16 2 3242.03 3018.90 115.49 o 4 16 2 207.85 208.23 15.84 o -5 17 2 377.35 421.49 20.18 o -3 17 2 1949.67 1898.15 33.27 o -1 17 2 1018.32 1010.68 37.78 o 1 17 2 1979.63 1986.25 52.99 o 3 17 2 830.43 776.07 31.29 o -4 18 2 588.64 619.16 36.22 o -2 18 2 2466.51 2647.95 45.45 o 0 18 2 824.88 899.84 28.77 o 2 18 2 2137.16 2063.04 57.99 o 4 18 2 357.11 343.72 21.27 o -3 19 2 727.80 753.78 30.47 o -1 19 2 615.55 637.63 27.58 o 1 19 2 1028.08 1043.70 38.09 o 3 19 2 453.08 449.92 39.27 o 0 20 2 539.99 527.59 21.05 o -8 1 3 82.81 93.41 8.85 o -6 1 3 321.57 317.91 11.19 o -4 1 3 13.17 19.14 3.07 o -2 1 3 458.00 486.94 22.58 o 0 1 3 965.40 1058.56 10.51 o 2 1 3 373.82 370.68 15.05 o 4 1 3 124.39 104.94 6.88 o 6 1 3 436.82 428.22 13.62 o 8 1 3 11.88 13.10 6.08 o -9 2 3 120.70 140.28 13.88 o -7 2 3 537.34 489.59 14.38 o -5 2 3 377.59 351.47 10.96 o -3 2 3 2661.82 2764.08 53.19 o -1 2 3 138.66 121.62 6.22 o 1 2 3 2278.46 2435.25 75.40 o 3 2 3 4.12 4.61 3.05 o 5 2 3 92.69 87.82 7.43 o 7 2 3 0.07 5.53 5.33 o -8 3 3 73.48 90.40 9.40 o -6 3 3 396.53 360.05 11.63 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