#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016148.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_2016148_Fobs loop_ _publ_author_name 'Kukovec, Boris-Marko' 'Popovi\'c, Zora' 'Pavlovi\'c, Gordana' _publ_section_title ; A one-dimensional Cd^II^ coordination polymer: catena-poly[cadmium(II)-bis(\m-6-methylpicolinato)] ; _journal_coeditor_code GD3123 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m389 _journal_page_last m391 _journal_volume 63 _journal_year 2007 _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 94.305 _cell_angle_gamma 90.000 _cell_length_a 6.8284 _cell_length_b 10.6888 _cell_length_c 18.5505 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file gd3123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cd+6Mepic in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.02 _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 2 0 0 19560.00 20358.59 148.27 o 3 0 0 42.48 44.11 10.21 o 4 0 0 18656.22 19797.15 64.55 o 5 0 0 571.48 556.73 19.51 o 6 0 0 9162.15 9744.80 81.86 o 7 0 0 325.67 289.84 43.76 o 8 0 0 1698.12 1798.66 65.25 o 9 0 0 10.27 5.27 68.38 o 2 1 0 26.68 21.36 11.22 o 3 1 0 7018.75 7233.45 34.60 o 4 1 0 63.07 62.69 9.43 o 5 1 0 861.45 796.32 15.39 o 6 1 0 23.44 3.88 7.40 o 7 1 0 702.16 633.20 30.89 o 8 1 0 1.60 21.05 42.89 o 9 1 0 302.48 211.35 78.84 o 1 2 0 32.39 46.88 10.00 o 2 2 0 11968.76 12178.56 42.93 o 3 2 0 1.74 14.44 7.87 o 4 2 0 2316.81 2204.45 17.25 o 5 2 0 117.65 107.27 15.62 o 6 2 0 2666.37 2741.39 33.20 o 7 2 0 12.79 15.92 30.20 o 8 2 0 725.55 729.55 49.76 o 9 2 0 1.28 13.17 46.07 o 1 3 0 6006.41 5824.93 25.26 o 2 3 0 702.94 735.09 10.84 o 3 3 0 15917.57 16253.85 60.34 o 4 3 0 66.03 63.08 10.76 o 5 3 0 2890.69 2950.88 32.09 o 6 3 0 99.48 107.61 26.50 o 7 3 0 2433.11 2513.88 58.46 o 8 3 0 2.17 -16.25 46.06 o 9 3 0 1677.36 1735.85 72.47 o 0 4 0 6869.13 6942.51 41.71 o 1 4 0 173.22 150.16 8.73 o 2 4 0 2578.61 2790.17 18.74 o 3 4 0 41.35 35.58 11.33 o 4 4 0 177.19 140.63 14.23 o 5 4 0 301.21 261.69 23.36 o 6 4 0 519.11 446.30 38.82 o 7 4 0 84.44 68.47 50.44 o 8 4 0 187.98 152.54 55.49 o 9 4 0 6.65 31.87 79.42 o 1 5 0 6338.30 6228.81 44.23 o 2 5 0 946.34 1022.71 14.67 o 3 5 0 8192.02 8510.15 62.62 o 4 5 0 151.48 131.52 17.45 o 5 5 0 2132.14 2195.05 36.41 o 6 5 0 20.74 63.19 42.77 o 7 5 0 1322.23 1350.71 53.72 o 8 5 0 19.66 41.29 67.94 o 9 5 0 390.30 373.17 75.73 o 0 6 0 18653.70 18967.82 125.53 o 1 6 0 92.98 79.98 11.30 o 2 6 0 14100.68 14212.21 67.94 o 3 6 0 11.00 5.31 9.47 o 4 6 0 5777.09 6033.78 42.18 o 5 6 0 0.98 -1.08 8.93 o 6 6 0 3655.78 3654.00 72.62 o 7 6 0 89.06 98.14 50.00 o 8 6 0 1241.10 1222.67 65.78 o 1 7 0 128.18 113.71 14.07 o 2 7 0 0.27 -2.04 5.21 o 3 7 0 434.93 409.86 18.25 o 4 7 0 20.66 11.35 21.34 o 5 7 0 200.27 142.43 30.80 o 6 7 0 36.10 60.25 46.37 o 7 7 0 58.96 61.76 53.35 o 8 7 0 0.03 0.89 29.94 o 0 8 0 6807.83 7198.40 88.21 o 1 8 0 48.98 43.66 11.06 o 2 8 0 2089.95 2044.91 26.06 o 3 8 0 121.72 123.59 20.55 o 4 8 0 2446.86 2465.84 43.79 o 5 8 0 14.71 10.57 12.09 o 6 8 0 1009.94 968.52 56.41 o 7 8 0 65.30 55.71 59.11 o 8 8 0 484.26 522.43 70.63 o 1 9 0 3601.29 3863.17 37.47 o 2 9 0 26.79 24.10 19.48 o 3 9 0 2317.84 2337.35 29.97 o 4 9 0 0.04 11.07 13.97 o 5 9 0 1165.72 1222.52 45.05 o 6 9 0 97.26 111.96 59.62 o 7 9 0 360.92 292.91 62.01 o 0 10 0 23.61 23.43 33.03 o 1 10 0 5.31 -0.99 25.37 o 2 10 0 8.30 7.11 11.70 o 3 10 0 26.36 15.37 8.84 o 4 10 0 26.87 32.48 32.69 o 5 10 0 3.81 18.68 45.38 o 6 10 0 109.73 151.48 67.04 o 7 10 0 2.48 3.11 29.28 o 1 11 0 1410.96 1467.60 33.93 o 2 11 0 1.17 1.06 19.20 o 3 11 0 1286.88 1289.21 36.15 o 4 11 0 0.09 14.51 45.75 o 5 11 0 784.17 762.82 51.10 o 6 11 0 9.47 3.12 138.99 o 0 12 0 1264.25 1346.45 52.69 o 1 12 0 11.21 -3.05 35.91 o 2 12 0 568.45 563.80 37.64 o 3 12 0 17.76 25.92 44.46 o 4 12 0 501.85 493.68 53.52 o 5 12 0 0.33 -1.20 84.59 o 1 13 0 31.01 15.63 40.52 o 2 13 0 1.04 6.70 32.82 o 3 13 0 68.07 58.19 54.18 o 4 13 0 12.61 27.00 59.78 o 0 14 0 581.25 607.23 68.41 o 1 14 0 27.80 22.28 38.46 o 2 14 0 826.45 930.25 60.54 o 3 14 0 3.29 19.89 73.07 o -9 1 1 5.61 17.39 100.47 o -8 1 1 1085.91 1185.60 43.13 o -7 1 1 39.44 15.60 35.00 o -6 1 1 6623.88 6985.40 49.75 o -5 1 1 22.78 12.57 13.83 o -4 1 1 14306.78 15072.70 68.41 o -3 1 1 9.78 1.98 5.29 o -2 1 1 10403.42 10913.84 68.55 o 1 1 1 17.96 23.72 10.93 o 2 1 1 25137.36 26118.37 81.54 o 3 1 1 3.45 7.91 6.02 o 4 1 1 8057.74 8238.79 44.94 o 5 1 1 13.71 10.34 6.01 o 6 1 1 7614.59 8034.93 61.41 o 7 1 1 64.53 49.58 30.44 o 8 1 1 1610.94 1674.76 46.96 o 9 1 1 15.23 -6.29 29.88 o -9 2 1 1160.63 1233.38 69.64 o -8 2 1 6.01 0.82 10.06 o -7 2 1 1827.24 1758.94 42.48 o -6 2 1 668.44 661.65 24.36 o -5 2 1 5200.61 5513.78 38.45 o -4 2 1 0.07 -2.07 5.40 o -3 2 1 19119.52 19657.58 92.83 o -2 2 1 132.90 150.46 10.41 o -1 2 1 12558.65 12667.75 38.19 o 0 2 1 242.89 190.29 102.57 o 1 2 1 385.18 342.63 10.39 o 2 2 1 393.30 417.86 12.29 o 3 2 1 12373.03 12764.21 39.56 o 4 2 1 7.45 6.05 4.81 o 5 2 1 4053.27 4188.15 33.14 o 6 2 1 590.18 521.60 24.28 o 7 2 1 1507.98 1500.00 40.78 o 8 2 1 44.15 48.36 51.32 o 9 2 1 1032.23 910.52 63.24 o -9 3 1 1.57 -9.72 43.46 o -8 3 1 105.75 110.89 53.75 o -7 3 1 0.02 6.81 11.01 o -6 3 1 27.46 40.27 30.39 o -5 3 1 122.13 120.64 18.44 o -4 3 1 6.26 3.26 7.88 o -3 3 1 16.30 41.56 11.82 o -1 3 1 482.85 530.13 13.10 o 0 3 1 4765.54 4875.38 23.39 o 1 3 1 10.93 27.28 9.84 o 2 3 1 50.76 48.47 8.73 o 3 3 1 72.50 71.06 8.56 o 4 3 1 693.08 653.06 12.46 o 5 3 1 799.65 746.02 22.02 o 6 3 1 167.97 108.96 29.36 o 7 3 1 144.73 130.53 42.83 o 8 3 1 30.49 27.90 63.00 o 9 3 1 15.88 55.48 102.27 o -9 4 1 940.21 948.65 77.33 o -8 4 1 10.35 13.65 69.61 o -7 4 1 2898.81 2952.35 61.97 o -6 4 1 113.03 102.39 38.59 o -5 4 1 990.77 993.41 26.32 o -4 4 1 0.22 5.77 5.66 o -3 4 1 12906.89 12589.94 41.44 o -2 4 1 2285.64 2448.26 20.62 o -1 4 1 8744.96 8464.23 30.86 o 0 4 1 1427.11 1448.42 15.45 o 1 4 1 7306.51 7225.65 30.02 o 2 4 1 308.05 314.31 10.46 o 3 4 1 17194.02 17527.33 44.22 o 4 4 1 63.98 60.10 13.92 o 5 4 1 4802.15 5176.29 51.54 o 6 4 1 9.80 8.48 22.61 o 7 4 1 3198.96 3174.86 72.01 o 8 4 1 97.64 80.82 61.68 o 9 4 1 1250.70 1355.87 68.73 o -9 5 1 64.76 44.12 70.53 o -8 5 1 629.48 605.35 55.14 o -7 5 1 0.16 -5.94 11.87 o -6 5 1 1653.92 1696.37 46.75 o -5 5 1 59.48 6.44 17.78 o -4 5 1 2290.28 2254.37 36.56 o -3 5 1 21.46 14.24 6.59 o -2 5 1 1133.69 1012.90 17.06 o -1 5 1 944.10 1037.87 14.21 o 0 5 1 13125.45 13534.34 45.27 o 1 5 1 69.43 71.85 9.72 o 2 5 1 7057.93 7111.56 31.76 o 3 5 1 99.12 86.32 12.05 o 4 5 1 3836.27 3915.89 31.82 o 5 5 1 272.43 221.93 26.79 o 6 5 1 2662.15 2769.41 69.86 o 7 5 1 0.28 46.25 54.03 o 8 5 1 921.13 834.90 62.47 o 9 5 1 1.58 9.01 76.18 o -8 6 1 15.21 14.24 23.22 o -7 6 1 206.64 162.00 54.92 o -6 6 1 108.19 79.42 41.29 o -5 6 1 743.39 685.53 25.92 o -4 6 1 0.03 -3.44 17.99 o -3 6 1 1370.60 1293.23 20.36 o -2 6 1 208.78 159.63 12.36 o -1 6 1 3314.23 3471.37 30.73 o 0 6 1 1227.59 1216.30 15.58 o 1 6 1 1500.27 1433.62 17.62 o 2 6 1 6.72 1.21 6.33 o 3 6 1 1229.11 1141.98 18.63 o 4 6 1 372.59 347.82 21.27 o 5 6 1 599.11 537.42 30.05 o 6 6 1 66.81 50.81 53.17 o 7 6 1 268.99 248.07 55.68 o 8 6 1 28.55 35.90 60.87 o -8 7 1 1062.29 1060.01 63.83 o -7 7 1 11.31 10.65 16.35 o -6 7 1 3424.75 3721.51 68.12 o -5 7 1 2.83 1.03 9.48 o -4 7 1 5846.86 6044.26 47.94 o -3 7 1 23.70 8.93 14.39 o -2 7 1 9623.13 10238.37 58.81 o -1 7 1 2.11 2.11 5.28 o 0 7 1 14006.68 14067.78 63.61 o 1 7 1 60.52 66.09 13.35 o 2 7 1 5183.24 5326.79 37.20 o 3 7 1 77.74 73.13 17.80 o 4 7 1 5056.87 5256.36 58.42 o 5 7 1 24.40 35.12 38.64 o 6 7 1 3102.06 3371.00 74.27 o 7 7 1 7.63 10.62 50.98 o 8 7 1 986.71 996.41 67.23 o -8 8 1 2.33 3.81 24.64 o -7 8 1 476.42 454.14 67.13 o -6 8 1 39.66 42.53 48.83 o -5 8 1 940.96 929.44 31.16 o -4 8 1 74.67 46.46 25.88 o -3 8 1 2505.93 2465.51 28.55 o -2 8 1 39.98 37.11 17.24 o -1 8 1 2891.14 2942.46 34.34 o 0 8 1 94.11 115.77 17.13 o 1 8 1 1389.60 1373.30 21.82 o 2 8 1 234.53 223.97 18.24 o 3 8 1 1013.88 919.45 22.00 o 4 8 1 1.56 8.61 13.28 o 5 8 1 1692.29 1629.82 46.86 o 6 8 1 49.70 72.35 54.11 o 7 8 1 483.02 446.71 60.52 o 8 8 1 25.03 2.52 30.57 o -7 9 1 0.10 -8.60 46.82 o -6 9 1 175.95 229.59 56.05 o -5 9 1 11.83 5.98 9.77 o -4 9 1 832.44 793.45 30.39 o -3 9 1 7.05 8.24 6.93 o -2 9 1 577.58 522.32 21.10 o -1 9 1 26.86 19.47 7.96 o 0 9 1 539.69 490.41 23.21 o 1 9 1 2.16 16.46 13.20 o 2 9 1 1075.51 1012.94 22.28 o 3 9 1 63.63 47.77 23.73 o 4 9 1 411.80 375.78 32.05 o 5 9 1 0.01 10.92 45.85 o 6 9 1 373.33 418.82 60.71 o 7 9 1 11.17 7.57 72.21 o -7 10 1 305.57 308.62 85.44 o -6 10 1 6.38 58.83 59.08 o -5 10 1 1298.46 1298.28 45.77 o -4 10 1 173.83 136.59 35.51 o -3 10 1 2111.20 2142.79 34.05 o -2 10 1 46.70 41.47 24.23 o -1 10 1 2308.96 2342.71 41.20 o 0 10 1 625.36 601.36 26.13 o 1 10 1 2281.47 2406.02 37.16 o 2 10 1 41.19 40.84 27.00 o 3 10 1 3035.23 3235.13 42.84 o 4 10 1 6.09 -0.21 14.90 o 5 10 1 1639.36 1789.07 127.10 o 6 10 1 202.57 184.97 59.07 o 7 10 1 1108.81 1038.84 71.55 o -6 11 1 30.22 20.58 26.51 o -5 11 1 0.12 18.97 41.03 o -4 11 1 234.61 209.27 43.61 o -3 11 1 4.21 -0.15 22.60 o -2 11 1 355.98 343.62 32.52 o -1 11 1 85.55 61.41 32.45 o 0 11 1 67.20 72.43 31.68 o 1 11 1 116.90 115.24 31.49 o 2 11 1 412.69 410.10 30.56 o 3 11 1 2.89 9.63 12.19 o 4 11 1 284.21 248.11 46.25 o 5 11 1 44.94 55.53 50.82 o 6 11 1 164.39 132.47 70.84 o -5 12 1 203.68 180.13 71.18 o -4 12 1 6.29 11.51 23.61 o -3 12 1 504.88 490.58 43.46 o -2 12 1 38.38 45.79 28.21 o -1 12 1 628.67 579.54 37.99 o 0 12 1 165.91 128.74 37.76 o 1 12 1 884.84 926.72 36.49 o 2 12 1 30.15 39.45 32.21 o 3 12 1 521.40 578.76 44.34 o 4 12 1 10.30 6.44 61.34 o 5 12 1 208.10 257.17 69.24 o -4 13 1 661.89 680.81 65.94 o -3 13 1 0.01 2.17 14.80 o -2 13 1 919.62 972.80 46.02 o -1 13 1 17.99 15.27 38.80 o 0 13 1 1386.94 1453.53 43.19 o 1 13 1 81.43 80.94 30.67 o 2 13 1 947.65 970.37 46.23 o 3 13 1 33.27 32.96 48.46 o 4 13 1 711.32 738.09 71.60 o -3 14 1 64.87 31.41 54.73 o -2 14 1 59.85 29.62 40.89 o -1 14 1 54.72 79.19 55.87 o 0 14 1 0.03 4.85 10.01 o 1 14 1 88.00 81.78 48.79 o 2 14 1 0.47 6.18 12.99 o 3 14 1 70.12 65.69 63.47 o 0 15 1 257.25 254.78 60.49 o -9 0 2 7.88 3.94 46.89 o -8 0 2 1656.94 1758.89 81.01 o -7 0 2 453.69 376.32 37.93 o -6 0 2 9844.65 10789.79 77.51 o -5 0 2 0.48 0.28 7.62 o -4 0 2 12096.14 12439.43 61.71 o -3 0 2 32.29 33.59 9.80 o 1 0 2 41.63 35.26 11.49 o 2 0 2 24469.95 24998.92 82.02 o 3 0 2 4375.87 5146.62 32.09 o 4 0 2 10301.01 10591.46 66.54 o 5 0 2 240.23 219.92 21.50 o 6 0 2 4589.57 4927.52 70.93 o 7 0 2 5.86 1.52 8.36 o 8 0 2 1935.55 2167.33 62.38 o 9 0 2 19.96 -11.50 40.47 o -9 1 2 367.72 365.06 80.31 o -8 1 2 40.95 4.28 28.96 o -7 1 2 2423.97 2408.30 42.79 o -6 1 2 427.09 392.88 19.57 o -5 1 2 1084.10 1092.34 20.26 o -4 1 2 342.29 306.68 9.59 o -3 1 2 7616.40 7730.80 28.15 o -2 1 2 48.34 44.40 11.91 o -1 1 2 12761.51 7545.72 3042.03 o 1 1 2 166.22 165.29 9.51 o 2 1 2 71.85 80.22 9.01 o 3 1 2 11403.88 12826.04 42.99 o 4 1 2 593.90 603.79 12.78 o 5 1 2 1089.66 1043.80 20.30 o 6 1 2 128.21 115.11 24.97 o 7 1 2 207.90 173.39 30.66 o 8 1 2 12.77 28.38 40.49 o 9 1 2 388.71 371.41 65.47 o -9 2 2 1.84 28.03 101.81 o -8 2 2 413.65 376.44 49.67 o -7 2 2 113.14 78.83 31.72 o -6 2 2 830.31 789.81 27.18 o -5 2 2 30.00 22.55 14.88 o -4 2 2 7003.10 7203.75 29.26 o -3 2 2 0.26 0.25 4.24 o -2 2 2 6.75 8.37 5.06 o -1 2 2 1096.89 1193.94 13.84 o 0 2 2 10715.36 11249.21 45.68 o 1 2 2 17.14 15.44 6.51 o 2 2 2 6551.84 6567.83 26.40 o 3 2 2 31.45 41.20 7.98 o 4 2 2 1141.01 1111.04 15.08 o 5 2 2 417.12 396.03 16.99 o 6 2 2 3173.86 3192.82 41.47 o 7 2 2 75.96 45.90 31.88 o 8 2 2 620.89 634.18 52.91 o 9 2 2 87.57 74.14 73.64 o -9 3 2 1101.37 1027.06 74.62 o -8 3 2 92.94 58.70 53.89 o -7 3 2 3316.41 3499.80 56.71 o -6 3 2 626.87 584.60 29.42 o -5 3 2 3896.13 4034.51 43.15 o -4 3 2 77.70 65.35 11.17 o -3 3 2 19151.21 19708.78 72.33 o -2 3 2 683.43 670.82 11.61 o -1 3 2 16065.31 15895.63 45.13 o 0 3 2 14.29 31.16 10.65 o 1 3 2 9558.75 9785.17 31.81 o 2 3 2 384.43 379.76 10.23 o 3 3 2 18049.84 18318.97 51.94 o 4 3 2 271.39 248.24 11.70 o 5 3 2 7216.06 7721.45 42.50 o 6 3 2 1118.14 1102.95 33.34 o 7 3 2 3055.55 3124.44 61.43 o 8 3 2 296.30 191.28 51.76 o 9 3 2 1558.14 1631.15 75.44 o -9 4 2 16.54 1.27 10.66 o -8 4 2 15.91 3.45 38.61 o -7 4 2 4.55 -7.60 30.40 o -6 4 2 127.59 87.16 34.43 o -5 4 2 127.30 102.17 27.36 o -4 4 2 763.91 732.44 16.14 o -3 4 2 18.68 17.79 10.37 o -2 4 2 1071.54 1167.64 14.80 o -1 4 2 560.56 621.86 10.87 o 0 4 2 260.71 219.60 12.70 o 1 4 2 653.72 663.59 13.17 o 2 4 2 1239.96 1268.33 14.94 o 3 4 2 35.56 16.57 6.11 o 4 4 2 700.56 641.89 14.70 o 5 4 2 2040.51 2107.49 30.72 o 6 4 2 270.01 195.87 37.89 o 7 4 2 35.72 7.00 22.84 o 8 4 2 427.60 424.56 60.57 o 9 4 2 13.04 15.21 61.03 o -9 5 2 701.55 730.14 74.32 o -8 5 2 21.34 35.81 61.36 o -7 5 2 1609.63 1676.78 72.04 o -6 5 2 47.94 37.69 38.04 o -5 5 2 2995.76 3059.41 43.16 o -4 5 2 58.60 37.80 18.95 o -3 5 2 6058.74 6345.95 36.00 o -2 5 2 9.66 17.29 10.68 o -1 5 2 14504.91 14997.79 79.21 o 0 5 2 686.39 715.09 14.16 o 1 5 2 6348.94 6345.54 33.52 o 2 5 2 214.55 160.98 11.60 o 3 5 2 7323.52 7336.29 40.08 o 4 5 2 4.18 12.79 13.22 o 5 5 2 3301.73 3443.06 43.44 o 6 5 2 94.04 73.50 42.51 o 7 5 2 1187.99 1225.18 54.39 o 8 5 2 7.11 6.36 40.55 o -8 6 2 1471.27 1587.85 73.42 o -7 6 2 3.40 -2.01 56.33 o -6 6 2 3591.73 3736.85 65.62 o -5 6 2 2.20 -0.35 6.33 o -4 6 2 6284.77 6480.68 46.56 o -3 6 2 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