#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016465.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_2016465_Fobs loop_ _publ_author_name 'Sabino, Jose R.' 'Cunha, Silvio' 'Souza, Aparecido R.' 'Quintino, Michelle P.' _publ_section_title ; catena-Poly[[[1-benzoyl-2-(2-hydroxyethyl)-3-(2-pyridyl)guanidine]chloridocopper(II)] chloride 0.61-hydrate] ; _journal_coeditor_code SU3009 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m94 _journal_page_last m96 _journal_volume 64 _journal_year 2008 _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 118.116 _cell_angle_gamma 90.000 _cell_length_a 27.0220 _cell_length_b 9.1140 _cell_length_c 17.0050 _exptl_crystal_F_000 1752.80 _reflns_d_resolution_high 0.8321 _[local]_cod_data_source_file su3009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cugd2 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 705.47 _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 194945.27 195737.75 1413.27 o 4 0 0 31436.45 27427.06 138.80 o 6 0 0 59.06 52.67 4.86 o 8 0 0 28054.73 28281.88 188.04 o 10 0 0 4636.42 4282.11 78.71 o 12 0 0 3439.47 2684.91 70.65 o 14 0 0 10279.13 9232.39 147.02 o 16 0 0 1800.25 1946.63 53.52 o 18 0 0 25286.39 26815.71 309.68 o 20 0 0 9935.59 10602.61 202.42 o 22 0 0 1240.37 1262.23 37.17 o 24 0 0 53.78 44.99 9.71 o 26 0 0 187.68 229.96 11.96 o 28 0 0 128.97 119.72 8.97 o 1 1 0 39784.69 21225.20 208.87 o 3 1 0 44874.59 41274.80 399.79 o 5 1 0 2941.56 4025.49 71.18 o 7 1 0 1915.32 1487.29 44.15 o 9 1 0 3579.06 2648.21 42.13 o 11 1 0 854.23 970.35 20.98 o 13 1 0 16410.97 16803.97 256.75 o 15 1 0 3289.94 3001.17 63.41 o 17 1 0 848.59 694.80 16.31 o 19 1 0 88.34 82.59 7.52 o 21 1 0 5026.71 4971.82 100.96 o 23 1 0 275.31 275.63 9.38 o 25 1 0 2102.21 2136.81 44.22 o 27 1 0 900.96 838.48 17.46 o 0 2 0 1218.54 515.17 10.88 o 2 2 0 4624.23 4042.38 89.52 o 4 2 0 37.89 16.08 3.74 o 6 2 0 46523.63 55388.24 1141.78 o 8 2 0 20374.17 20221.77 157.69 o 10 2 0 5850.82 5568.29 67.80 o 12 2 0 11103.49 10539.31 131.98 o 14 2 0 91.61 57.71 8.31 o 16 2 0 1401.43 1281.12 26.72 o 18 2 0 167.05 148.70 10.09 o 20 2 0 4323.57 4479.05 80.69 o 22 2 0 38.64 43.49 6.80 o 24 2 0 2069.68 1924.22 92.58 o 26 2 0 0.26 -7.84 17.65 o 28 2 0 19.48 27.79 4.42 o 1 3 0 2680.18 2619.44 29.81 o 3 3 0 14755.04 15791.08 246.85 o 5 3 0 13861.37 13759.27 83.50 o 7 3 0 2162.34 2110.12 39.97 o 9 3 0 14763.08 15107.98 183.74 o 11 3 0 6626.93 6279.12 99.30 o 13 3 0 5132.40 4952.32 80.57 o 15 3 0 584.29 580.48 15.35 o 17 3 0 186.63 175.90 12.98 o 19 3 0 789.21 815.18 18.01 o 21 3 0 1.59 5.07 8.63 o 23 3 0 547.39 572.54 12.68 o 25 3 0 72.59 68.55 6.40 o 27 3 0 1.51 0.81 12.32 o 0 4 0 5828.74 6112.05 93.10 o 2 4 0 371.69 455.07 8.93 o 4 4 0 391.16 414.64 6.88 o 6 4 0 10372.06 9748.38 178.17 o 8 4 0 1016.93 843.93 31.08 o 10 4 0 5428.46 4713.14 113.00 o 12 4 0 1134.98 1038.31 22.90 o 14 4 0 1730.54 1685.19 37.81 o 16 4 0 126.67 103.23 7.45 o 18 4 0 502.00 511.99 12.21 o 20 4 0 385.31 445.24 11.10 o 22 4 0 1689.35 1667.41 36.62 o 24 4 0 2729.85 2606.18 46.78 o 26 4 0 219.30 175.55 7.00 o 1 5 0 7494.45 7004.69 83.55 o 3 5 0 41562.90 44207.26 420.23 o 5 5 0 9848.91 9136.44 93.11 o 7 5 0 63.09 52.03 4.81 o 9 5 0 3271.89 2897.18 95.65 o 11 5 0 3367.96 3272.67 80.43 o 13 5 0 311.97 364.44 58.04 o 15 5 0 7218.59 7119.02 190.86 o 17 5 0 4970.37 5330.89 105.53 o 19 5 0 0.51 -7.28 18.31 o 21 5 0 2037.95 2158.74 54.21 o 23 5 0 1473.08 1510.01 68.01 o 25 5 0 115.53 99.15 5.94 o 0 6 0 17282.55 15856.50 208.91 o 2 6 0 2822.42 2499.39 41.27 o 4 6 0 6531.76 6285.16 76.63 o 6 6 0 1974.92 1814.54 48.05 o 8 6 0 380.51 422.05 112.65 o 10 6 0 682.86 659.84 19.01 o 12 6 0 706.86 644.61 14.63 o 14 6 0 970.98 961.16 18.73 o 16 6 0 1705.14 1717.65 48.36 o 18 6 0 2122.01 2323.85 79.68 o 20 6 0 612.12 624.51 13.80 o 22 6 0 0.98 16.92 4.61 o 1 7 0 1872.22 1796.05 39.70 o 3 7 0 2277.05 2117.67 43.18 o 5 7 0 177.50 145.45 6.14 o 7 7 0 3981.68 4087.38 99.18 o 9 7 0 6080.93 5816.97 85.81 o 11 7 0 3871.92 3593.91 60.62 o 13 7 0 2159.36 2128.87 46.67 o 15 7 0 70.45 61.66 7.59 o 17 7 0 179.14 170.75 8.25 o 19 7 0 156.20 127.76 7.20 o 21 7 0 33.54 33.54 4.75 o 0 8 0 1604.99 1543.40 46.27 o 2 8 0 348.07 323.41 188.06 o 4 8 0 440.49 409.62 10.58 o 6 8 0 153.65 154.44 6.57 o 8 8 0 92.04 95.93 5.89 o 10 8 0 115.92 102.74 28.69 o 12 8 0 1975.80 1930.17 44.02 o 14 8 0 1067.21 1090.04 23.35 o 16 8 0 114.86 99.31 6.54 o 18 8 0 40.19 57.31 8.87 o 1 9 0 671.74 697.31 14.42 o 3 9 0 1563.02 1514.80 31.72 o 5 9 0 200.38 212.93 8.65 o 7 9 0 664.50 607.41 10.38 o 9 9 0 3273.66 3143.43 78.31 o 11 9 0 603.61 593.27 15.81 o 13 9 0 110.17 106.95 6.72 o 15 9 0 170.03 172.84 12.24 o 0 10 0 1233.42 1111.95 35.88 o 2 10 0 672.70 631.07 12.84 o 4 10 0 92.08 108.02 6.33 o 6 10 0 2827.96 2528.48 72.99 o 8 10 0 234.86 191.93 12.60 o 10 10 0 1556.33 1420.38 32.02 o -29 1 1 159.86 144.27 6.41 o -27 1 1 77.64 92.75 6.53 o -25 1 1 378.76 352.88 10.38 o -23 1 1 528.65 535.68 12.46 o -21 1 1 3773.00 3668.41 60.81 o -19 1 1 1925.18 1959.74 69.16 o -17 1 1 1878.74 1651.18 36.72 o -15 1 1 13164.48 12780.12 127.04 o -13 1 1 1448.37 1423.64 27.37 o -11 1 1 1878.57 1599.65 25.69 o -9 1 1 5636.98 5648.84 58.02 o -7 1 1 7188.19 7770.90 59.07 o -5 1 1 20285.02 26274.52 445.79 o -3 1 1 6430.10 4099.23 70.24 o -1 1 1 13977.03 10336.81 73.50 o 1 1 1 6878.94 9934.21 108.94 o 3 1 1 14351.61 12492.92 91.04 o 5 1 1 83.52 104.31 31.01 o 7 1 1 3784.67 3367.04 52.54 o 9 1 1 686.52 600.36 77.49 o 11 1 1 10579.94 10344.20 98.82 o 13 1 1 2268.87 2285.94 36.64 o 15 1 1 5573.23 5008.36 140.35 o 17 1 1 488.03 533.75 11.37 o 19 1 1 3502.30 3568.92 58.86 o 21 1 1 157.86 157.06 12.89 o 23 1 1 108.31 156.77 12.60 o 25 1 1 426.96 398.30 22.07 o 27 1 1 247.72 254.50 18.04 o -28 2 1 81.42 71.89 5.55 o -26 2 1 723.46 704.90 34.94 o -24 2 1 1637.67 1582.54 34.19 o -22 2 1 592.46 586.62 20.03 o -20 2 1 1525.80 1502.09 32.64 o -18 2 1 7653.77 7613.53 113.75 o -16 2 1 1416.02 1433.24 33.23 o -14 2 1 7802.38 7678.54 150.90 o -12 2 1 9344.06 8144.54 88.95 o -10 2 1 1262.46 1496.42 30.33 o -8 2 1 7365.96 6827.87 225.69 o -6 2 1 1439.74 460.69 145.70 o -4 2 1 3187.50 1820.45 34.04 o -2 2 1 43049.02 38269.11 537.40 o 0 2 1 11622.86 8540.59 85.70 o 2 2 1 895.78 1234.65 18.62 o 4 2 1 21941.44 22758.63 232.79 o 6 2 1 62908.61 72823.09 600.06 o 8 2 1 11357.93 10715.52 185.32 o 10 2 1 716.81 584.03 22.60 o 12 2 1 3715.36 2652.60 54.77 o 14 2 1 1853.70 1551.99 33.19 o 16 2 1 3598.71 3666.30 55.31 o 18 2 1 4086.41 4284.37 73.71 o 20 2 1 131.20 132.01 18.02 o 22 2 1 99.38 120.98 30.90 o 24 2 1 1025.85 1086.44 45.12 o 26 2 1 1986.73 1792.02 43.70 o -27 3 1 535.55 497.63 14.32 o -25 3 1 58.21 50.63 6.67 o -23 3 1 2686.96 2842.77 70.34 o -21 3 1 1636.16 1665.75 57.18 o -19 3 1 512.72 465.94 11.11 o -17 3 1 6795.72 6680.26 106.60 o -15 3 1 9451.02 8462.21 111.71 o -13 3 1 1775.04 1349.19 47.61 o -11 3 1 24804.85 25366.55 623.43 o -9 3 1 82550.67 105346.49 601.99 o -7 3 1 3022.05 2640.14 55.68 o -5 3 1 22578.23 24385.46 103.98 o -3 3 1 2327.11 1255.69 22.95 o -1 3 1 9808.84 11270.18 105.77 o 1 3 1 466.41 373.38 6.66 o 3 3 1 74434.24 54181.62 1160.85 o 5 3 1 55294.74 61837.68 369.29 o 7 3 1 26996.41 29119.52 363.03 o 9 3 1 26857.50 28336.30 181.09 o 11 3 1 292.08 271.89 20.28 o 13 3 1 1986.35 2029.73 41.32 o 15 3 1 7.95 10.26 8.40 o 17 3 1 2016.16 2189.30 46.18 o 19 3 1 162.20 173.68 8.87 o 21 3 1 703.14 781.19 14.96 o 23 3 1 779.50 699.34 15.31 o 25 3 1 32.35 33.00 13.72 o -26 4 1 3.33 -14.56 14.56 o -24 4 1 7.93 -17.46 18.13 o -22 4 1 13.73 3.16 19.60 o -20 4 1 722.59 661.71 13.16 o -18 4 1 3517.08 3227.85 67.96 o -16 4 1 175.81 156.36 7.73 o -14 4 1 579.85 560.18 21.34 o -12 4 1 362.50 297.35 12.25 o -10 4 1 146.83 124.25 10.65 o -8 4 1 2013.91 1632.65 38.20 o -6 4 1 65.70 96.36 8.45 o -4 4 1 2595.77 2551.44 52.99 o -2 4 1 9854.83 9262.03 116.02 o 0 4 1 18076.85 18588.14 105.35 o 2 4 1 10890.99 11377.27 124.80 o 4 4 1 7857.06 6950.30 93.39 o 6 4 1 20403.17 22701.07 386.66 o 8 4 1 9.29 112.73 45.91 o 10 4 1 361.38 329.26 8.79 o 12 4 1 346.27 241.66 8.79 o 14 4 1 1.59 36.17 25.94 o 16 4 1 3128.64 3227.85 56.21 o 18 4 1 3582.42 3716.09 74.04 o 20 4 1 1298.67 1292.32 57.56 o 22 4 1 210.48 219.97 19.62 o 24 4 1 1075.00 1056.66 52.01 o -25 5 1 243.97 245.05 7.40 o -23 5 1 273.35 273.30 10.19 o -21 5 1 390.98 387.67 13.37 o -19 5 1 1734.03 1647.61 65.49 o -17 5 1 1719.35 1721.65 37.73 o -15 5 1 2823.68 2715.06 55.16 o -13 5 1 398.76 301.85 8.92 o -11 5 1 250.84 310.19 17.66 o -9 5 1 192.98 236.23 26.97 o -7 5 1 1350.96 1167.94 20.69 o -5 5 1 3589.04 3996.37 62.62 o -3 5 1 9302.08 9244.56 97.19 o -1 5 1 18070.88 19365.43 141.75 o 1 5 1 10.87 44.93 4.52 o 3 5 1 626.82 602.13 28.70 o 5 5 1 258.62 273.01 6.81 o 7 5 1 7506.87 8049.28 179.06 o 9 5 1 1264.77 1259.90 28.00 o 11 5 1 1523.75 1541.76 30.11 o 13 5 1 82.33 117.49 17.83 o 15 5 1 3022.57 2823.54 53.29 o 17 5 1 3.78 -0.88 15.68 o 19 5 1 427.72 435.42 11.63 o 21 5 1 295.15 299.35 26.35 o 23 5 1 1.72 -9.14 15.31 o -24 6 1 78.89 65.27 6.07 o -22 6 1 131.12 138.77 6.79 o -20 6 1 1834.99 1810.51 37.60 o -18 6 1 1969.64 2062.21 48.05 o -16 6 1 334.08 268.22 9.65 o -14 6 1 4453.82 4163.23 64.03 o -12 6 1 3843.85 3827.33 140.44 o -10 6 1 412.30 449.90 8.17 o -8 6 1 3078.71 3049.43 39.63 o -6 6 1 6706.17 6676.03 88.39 o -4 6 1 3996.19 3745.76 92.86 o -2 6 1 2741.93 2946.46 57.97 o 0 6 1 14108.59 13998.73 237.76 o 2 6 1 2516.42 2793.30 92.15 o 4 6 1 218.11 230.04 7.65 o 6 6 1 1124.05 1269.66 21.71 o 8 6 1 666.24 592.32 12.31 o 10 6 1 576.86 629.15 12.96 o 12 6 1 42.12 43.03 6.66 o 14 6 1 634.91 535.47 12.36 o 16 6 1 221.55 189.56 8.45 o 18 6 1 22.63 16.60 15.77 o 20 6 1 3.52 1.03 7.72 o 22 6 1 183.19 142.41 6.20 o -21 7 1 647.20 587.23 22.67 o -19 7 1 1003.56 958.51 63.98 o -17 7 1 1621.72 1570.88 42.05 o -15 7 1 1566.72 1547.19 33.18 o -13 7 1 155.64 155.97 8.39 o -11 7 1 1020.51 961.80 15.79 o -9 7 1 403.83 414.16 16.39 o -7 7 1 3352.00 3407.69 45.45 o -5 7 1 1852.45 1871.61 41.29 o -3 7 1 6345.07 6339.94 103.40 o -1 7 1 76.30 93.42 7.25 o 1 7 1 12849.66 12798.43 158.87 o 3 7 1 878.68 872.04 14.45 o 5 7 1 1642.75 1664.21 34.72 o 7 7 1 986.81 979.14 16.59 o 9 7 1 968.73 1016.45 21.94 o 11 7 1 147.08 144.83 8.18 o 13 7 1 4936.81 4875.59 99.34 o 15 7 1 7496.03 7485.72 120.80 o 17 7 1 18.54 12.69 6.33 o 19 7 1 1130.85 1117.03 48.74 o 21 7 1 225.68 227.52 15.89 o -20 8 1 2834.10 2839.29 55.87 o -18 8 1 2679.06 2533.30 43.59 o -16 8 1 151.93 144.38 8.40 o -14 8 1 2314.63 2375.56 47.19 o -12 8 1 7380.61 7293.83 162.05 o -10 8 1 1465.44 1400.70 23.27 o -8 8 1 5941.83 5703.10 87.47 o -6 8 1 5815.67 5860.94 107.51 o -4 8 1 288.11 288.29 9.05 o -2 8 1 854.28 772.39 16.47 o 0 8 1 2769.72 2768.20 51.42 o 2 8 1 8020.57 8524.75 127.65 o 4 8 1 254.13 282.42 11.12 o 6 8 1 2179.40 2048.09 43.95 o 8 8 1 2039.50 1797.57 29.26 o 10 8 1 394.94 375.27 17.67 o 12 8 1 2356.97 2237.90 46.80 o 14 8 1 0.95 -6.29 17.32 o 16 8 1 86.16 75.75 5.87 o 18 8 1 52.29 52.64 5.28 o -17 9 1 318.10 323.02 7.54 o -15 9 1 59.68 60.60 5.26 o -13 9 1 336.16 302.64 86.70 o -11 9 1 1.50 -1.63 8.13 o -9 9 1 414.31 401.42 15.54 o -7 9 1 1057.03 1015.82 20.22 o -5 9 1 3974.05 3725.83 58.93 o -3 9 1 218.84 216.10 9.05 o -1 9 1 679.14 688.32 15.85 o 1 9 1 94.04 90.97 43.22 o 3 9 1 2254.89 2231.31 46.29 o 5 9 1 197.09 231.27 7.19 o 7 9 1 2055.80 1995.72 34.83 o 9 9 1 1748.27 1570.27 36.87 o 11 9 1 178.77 206.81 9.99 o 13 9 1 1823.95 1432.53 877.80 o 15 9 1 844.43 861.97 23.36 o -12 10 1 53.01 35.26 9.15 o -10 10 1 22.49 21.77 3.76 o -8 10 1 9.91 -2.07 14.09 o -6 10 1 275.36 285.32 8.19 o -4 10 1 535.08 569.52 17.69 o -2 10 1 463.02 430.42 9.53 o 0 10 1 4562.35 4177.59 80.64 o 2 10 1 2203.65 2057.78 39.26 o 4 10 1 168.82 161.01 6.80 o 6 10 1 14.74 22.13 9.21 o 8 10 1 308.31 290.03 8.65 o 10 10 1 718.20 604.52 12.64 o -28 0 2 1802.10 1661.35 42.60 o -26 0 2 3651.21 3594.32 83.62 o -24 0 2 66.48 100.25 11.01 o -22 0 2 557.78 633.81 20.21 o -20 0 2 15204.78 15434.98 240.36 o -18 0 2 31456.45 34741.64 343.54 o -16 0 2 609.75 593.68 17.79 o -14 0 2 6460.39 5676.88 106.84 o -12 0 2 8908.45 7765.79 112.19 o -10 0 2 16002.64 14739.28 139.65 o -8 0 2 32957.08 44736.31 226.71 o -6 0 2 3857.00 7448.50 134.57 o -4 0 2 30121.25 29337.32 96.69 o -2 0 2 43380.87 24509.40 366.35 o 0 0 2 75074.12 65025.11 879.14 o 2 0 2 1105.50 793.27 17.11 o 4 0 2 11.98 25.76 4.48 o 6 0 2 779.93 522.18 15.23 o 8 0 2 17274.46 16380.36 155.68 o 10 0 2 10039.21 10979.04 140.58 o 12 0 2 3044.36 2207.18 49.61 o 14 0 2 351.13 293.76 11.41 o 16 0 2 213.13 190.00 11.40 o 18 0 2 1329.30 1308.19 43.02 o 20 0 2 642.07 681.05 18.35 o 22 0 2 256.26 256.56 12.89 o 24 0 2 1460.49 1479.40 42.50 o 26 0 2 220.56 208.18 9.53 o -29 1 2 54.52 60.17 5.35 o -27 1 2 5.24 -2.80 18.56 o -25 1 2 2240.28 2194.93 48.16 o -23 1 2 1298.90 1294.08 25.70 o -21 1 2 20.94 42.18 6.80 o -19 1 2 1503.23 1480.90 49.74 o -17 1 2 5924.55 5429.56 229.70 o -15 1 2 352.42 239.43 12.72 o -13 1 2 910.94 742.27 16.53 o -11 1 2 1242.05 842.12 29.30 o -9 1 2 884.12 802.81 46.94 o -7 1 2 32122.67 44995.64 528.05 o -5 1 2 53839.42 35511.51 520.27 o -3 1 2 18638.88 18742.36 205.17 o -1 1 2 1494.35 234.40 8.89 o 1 1 2 9459.39 8798.35 108.83 o 3 1 2 32783.35 36317.77 345.54 o 5 1 2 182.45 346.00 331.88 o 7 1 2 22217.34 21660.75 133.47 o 9 1 2 22619.48 22244.52 201.14 o 11 1 2 3135.45 2746.95 54.00 o 13 1 2 3818.83 3449.95 72.46 o 15 1 2 7085.98 7247.16 105.78 o 17 1 2 9026.26 9152.74 335.38 o 19 1 2 2261.99 2155.87 58.40 o 21 1 2 3075.91 3262.94 57.11 o 23 1 2 1332.62 1256.70 76.66 o 25 1 2 226.51 214.69 17.66 o -28 2 2 273.01 253.72 8.19 o -26 2 2 42.78 29.47 19.69 o -24 2 2 805.94 859.27 18.28 o -22 2 2 512.91 521.07 11.97 o -20 2 2 1846.87 1837.21 35.42 o -18 2 2 2050.98 2053.81 80.06 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