#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016020.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_2016020_Fobs loop_ _publ_author_name 'Garc\'ia, Ana Mar\'ia' 'Manzur, Jorge' 'Vega, Andr\'es' _publ_section_title ; Di-\m-hydroxido-bis{[bis(6-methyl-2-pyridylmethyl)(2-phenylethyl)amine-\k^3^N',N'',N''']copper(II)} bis(perchlorate) ; _journal_coeditor_code BG3038 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m335 _journal_page_last m337 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.229 _cell_angle_gamma 90.000 _cell_length_a 9.9239 _cell_length_b 16.5696 _cell_length_c 13.9248 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8343 _[local]_cod_data_source_file bg3038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DIM in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.44 _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+1/2, -z+1/2' '-x, -y, -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 1607.82 1663.60 51.34 o 4 0 0 7376.01 7484.44 216.78 o 6 0 0 1197.07 1159.89 46.68 o 8 0 0 842.62 960.96 90.43 o 10 0 0 827.13 702.99 89.07 o 1 1 0 12781.46 16548.37 357.50 o 2 1 0 211.68 280.14 32.05 o 3 1 0 6856.37 7667.90 144.76 o 4 1 0 219.77 237.42 33.50 o 5 1 0 2802.72 2666.94 57.07 o 6 1 0 102.44 67.72 13.59 o 7 1 0 0.55 8.74 7.23 o 8 1 0 108.43 152.63 13.86 o 9 1 0 1600.70 1552.47 60.71 o 10 1 0 33.56 75.84 27.39 o 11 1 0 25.10 52.84 36.11 o 0 2 0 40175.69 47252.04 1590.24 o 1 2 0 18993.12 24450.52 479.64 o 2 2 0 41.55 36.54 7.18 o 3 2 0 22.33 21.57 4.45 o 4 2 0 13812.98 15353.65 286.27 o 5 2 0 1167.21 1126.42 28.71 o 6 2 0 2638.96 2686.39 59.20 o 7 2 0 48.53 51.13 8.80 o 8 2 0 326.70 369.04 24.01 o 9 2 0 38.45 46.43 16.07 o 10 2 0 444.28 395.51 43.41 o 11 2 0 149.33 199.28 63.14 o 1 3 0 4696.58 5501.16 111.04 o 2 3 0 36985.78 43651.00 855.66 o 3 3 0 3804.99 3993.95 84.21 o 4 3 0 1410.11 1611.81 39.25 o 5 3 0 6535.55 6782.94 142.51 o 6 3 0 1340.72 1187.87 34.36 o 7 3 0 30.79 25.71 8.67 o 8 3 0 198.56 215.98 27.10 o 9 3 0 991.39 942.65 46.66 o 10 3 0 4.94 15.21 24.31 o 11 3 0 34.38 40.45 41.23 o 0 4 0 4384.25 5591.12 160.42 o 1 4 0 1648.65 1594.84 35.87 o 2 4 0 965.95 1008.98 25.07 o 3 4 0 6575.79 7031.44 144.19 o 4 4 0 3878.87 4173.89 90.03 o 5 4 0 1125.98 1154.51 32.31 o 6 4 0 3155.25 3238.09 75.38 o 7 4 0 309.33 334.15 22.18 o 8 4 0 490.03 475.79 28.60 o 9 4 0 162.34 164.72 26.12 o 10 4 0 132.79 176.11 30.29 o 11 4 0 335.13 345.50 57.79 o 1 5 0 829.79 817.86 21.24 o 2 5 0 16821.08 17871.18 355.01 o 3 5 0 280.48 419.11 14.58 o 4 5 0 1785.66 1722.22 42.30 o 5 5 0 2547.38 2309.51 55.48 o 6 5 0 4127.46 4011.59 90.94 o 7 5 0 144.58 131.58 17.84 o 8 5 0 16.06 11.13 18.06 o 9 5 0 24.77 20.11 15.63 o 10 5 0 268.65 298.44 43.95 o 11 5 0 0.74 -13.15 43.50 o 0 6 0 954.17 1105.32 39.68 o 1 6 0 2568.36 2638.69 58.22 o 2 6 0 4201.46 4342.85 92.23 o 3 6 0 9202.29 9651.09 197.02 o 4 6 0 74.13 74.74 8.46 o 5 6 0 1217.01 1228.81 32.85 o 6 6 0 77.69 90.21 16.23 o 7 6 0 4672.56 4696.06 134.25 o 8 6 0 346.24 342.94 29.38 o 9 6 0 22.14 18.71 18.31 o 10 6 0 0.63 13.89 26.60 o 11 6 0 239.17 293.93 75.85 o 1 7 0 387.20 368.02 21.15 o 2 7 0 1489.59 1580.98 38.88 o 3 7 0 75.49 81.06 10.57 o 4 7 0 617.90 638.94 23.47 o 5 7 0 8.32 1.50 8.61 o 6 7 0 3630.79 3686.30 108.91 o 7 7 0 130.69 116.16 18.56 o 8 7 0 204.92 199.88 25.03 o 9 7 0 7.59 2.34 18.47 o 10 7 0 269.41 236.45 44.20 o 0 8 0 353.18 443.26 26.38 o 1 8 0 2007.28 1891.88 45.88 o 2 8 0 1654.96 1903.66 46.47 o 3 8 0 4760.75 4705.60 102.04 o 4 8 0 7.70 8.70 6.25 o 5 8 0 774.23 706.63 45.17 o 6 8 0 198.61 178.66 27.02 o 7 8 0 1139.64 1148.80 52.74 o 8 8 0 103.29 119.03 21.22 o 9 8 0 12.14 12.62 20.54 o 10 8 0 5.35 -21.12 27.37 o 1 9 0 901.68 950.86 28.35 o 2 9 0 1819.26 1708.42 43.53 o 3 9 0 116.25 107.77 10.39 o 4 9 0 99.98 107.94 15.42 o 5 9 0 2319.43 2308.12 75.21 o 6 9 0 271.71 331.45 40.53 o 7 9 0 19.92 7.63 13.23 o 8 9 0 214.17 231.87 27.65 o 9 9 0 227.41 232.97 51.37 o 10 9 0 148.28 124.63 69.17 o 0 10 0 390.57 468.57 29.29 o 1 10 0 623.80 569.94 33.46 o 2 10 0 0.53 8.48 7.17 o 3 10 0 1510.58 1442.46 44.55 o 4 10 0 677.01 620.84 35.01 o 5 10 0 317.78 249.79 26.07 o 6 10 0 3.47 -1.13 11.87 o 7 10 0 292.27 303.48 29.13 o 8 10 0 451.23 440.42 37.49 o 9 10 0 7.83 2.26 20.15 o 1 11 0 1793.03 1839.86 48.32 o 2 11 0 1063.85 1052.35 37.78 o 3 11 0 419.06 377.63 27.41 o 4 11 0 255.99 248.34 24.16 o 5 11 0 323.81 310.34 27.88 o 6 11 0 5.15 25.26 14.16 o 7 11 0 30.39 8.65 15.30 o 8 11 0 25.38 62.60 24.59 o 9 11 0 384.81 474.48 50.38 o 0 12 0 3811.94 3908.83 169.59 o 1 12 0 575.36 630.90 46.50 o 2 12 0 23.63 25.16 10.23 o 3 12 0 1.72 12.74 11.58 o 4 12 0 663.81 625.55 66.35 o 5 12 0 184.88 179.68 21.70 o 6 12 0 37.22 46.58 15.96 o 7 12 0 177.04 146.20 23.63 o 8 12 0 278.99 304.49 45.81 o 9 12 0 16.48 23.03 22.27 o 1 13 0 756.50 813.42 35.72 o 2 13 0 400.23 320.80 26.95 o 3 13 0 1528.11 1396.11 58.10 o 4 13 0 24.86 10.47 13.50 o 5 13 0 248.34 223.20 26.11 o 6 13 0 0.15 12.27 14.49 o 7 13 0 23.85 20.56 17.45 o 8 13 0 0.15 -16.13 19.74 o 0 14 0 425.39 410.20 44.66 o 1 14 0 55.24 50.86 15.31 o 2 14 0 9.07 27.99 14.50 o 3 14 0 5.92 19.20 14.58 o 4 14 0 441.34 439.96 49.93 o 5 14 0 10.15 -2.91 15.96 o 6 14 0 149.40 141.83 24.67 o 7 14 0 12.32 7.16 19.99 o 8 14 0 102.72 119.32 35.41 o 1 15 0 401.55 435.41 40.97 o 2 15 0 290.42 359.19 37.69 o 3 15 0 385.08 398.80 44.17 o 4 15 0 44.84 49.15 18.71 o 5 15 0 377.67 432.45 36.92 o 6 15 0 11.06 15.92 18.75 o 7 15 0 44.97 13.79 21.31 o 0 16 0 212.58 240.12 63.53 o 1 16 0 173.51 229.33 32.11 o 2 16 0 89.86 146.65 27.28 o 3 16 0 119.60 131.41 27.67 o 4 16 0 303.85 331.36 39.71 o 5 16 0 31.73 16.40 19.00 o 6 16 0 89.85 71.14 23.99 o 1 17 0 243.60 264.86 36.54 o 2 17 0 349.24 335.52 40.80 o 3 17 0 10.66 8.18 21.63 o 4 17 0 14.34 24.40 23.98 o 5 17 0 203.59 232.48 38.61 o 0 18 0 192.59 76.76 54.58 o 1 18 0 59.23 68.20 33.28 o 2 18 0 69.52 73.89 29.62 o 3 18 0 174.57 222.32 52.28 o 4 18 0 58.59 57.23 39.59 o 1 19 0 18.53 10.71 63.98 o 2 19 0 280.20 311.30 53.86 o 3 19 0 1.89 16.24 26.11 o -11 0 1 242.60 241.81 57.05 o -9 0 1 1362.20 1392.75 81.16 o -7 0 1 4723.25 4619.85 145.47 o -5 0 1 17603.53 18844.76 532.36 o -3 0 1 246.44 285.24 15.43 o -1 0 1 13432.77 15559.17 433.41 o 1 0 1 295.12 411.91 19.06 o 3 0 1 4149.03 4547.37 117.44 o 5 0 1 3794.29 3595.61 99.24 o 7 0 1 2161.69 2099.23 90.63 o 9 0 1 652.67 648.68 83.43 o 11 0 1 80.69 126.67 57.70 o -11 1 1 6.00 -9.97 25.30 o -10 1 1 1349.30 1526.33 74.61 o -9 1 1 8.70 28.73 12.80 o -8 1 1 28.58 50.36 9.97 o -7 1 1 296.29 358.01 17.68 o -6 1 1 4052.07 4075.63 106.71 o -5 1 1 380.01 431.83 17.42 o -4 1 1 972.10 946.10 25.26 o -3 1 1 7946.22 9819.62 196.93 o -2 1 1 2237.19 2340.97 49.35 o -1 1 1 467.38 441.96 38.42 o 0 1 1 16512.26 20360.61 439.46 o 1 1 1 2542.83 3272.02 73.04 o 2 1 1 886.90 969.51 23.16 o 3 1 1 1375.33 1638.45 35.42 o 4 1 1 18825.16 20770.38 385.02 o 5 1 1 347.71 380.18 15.88 o 6 1 1 72.42 59.38 9.05 o 7 1 1 15.71 19.02 8.69 o 8 1 1 1763.03 1710.61 49.32 o 9 1 1 3.44 -1.17 14.84 o 10 1 1 41.82 31.22 26.42 o 11 1 1 5.41 -4.00 31.35 o -11 2 1 215.68 194.61 56.92 o -10 2 1 51.51 70.47 22.87 o -9 2 1 629.99 764.63 36.89 o -8 2 1 779.48 717.16 74.23 o -7 2 1 1268.10 1293.73 43.59 o -6 2 1 69.65 87.47 11.96 o -5 2 1 3250.84 3056.34 63.84 o -4 2 1 1552.13 1636.26 36.16 o -3 2 1 1251.44 1286.67 26.59 o -2 2 1 37778.01 46713.82 1006.93 o -1 2 1 6092.04 7504.78 184.17 o 0 2 1 121.43 92.80 6.34 o 1 2 1 1429.79 1778.88 38.16 o 2 2 1 29619.38 35755.12 701.62 o 3 2 1 1838.68 1802.46 41.42 o 4 2 1 148.43 171.06 10.79 o 5 2 1 3562.42 3400.54 76.42 o 6 2 1 2339.64 2265.07 55.86 o 7 2 1 890.68 940.72 33.35 o 8 2 1 1.69 20.06 10.72 o 9 2 1 424.11 495.10 37.79 o 10 2 1 254.42 275.15 35.64 o 11 2 1 0.55 14.80 30.11 o -11 3 1 49.54 98.80 50.57 o -10 3 1 939.92 900.46 56.75 o -9 3 1 524.91 631.46 46.47 o -8 3 1 35.66 21.38 10.72 o -7 3 1 1710.74 1706.76 51.53 o -6 3 1 2040.84 1916.96 48.53 o -5 3 1 739.62 758.88 24.31 o -4 3 1 2137.82 2102.55 42.62 o -3 3 1 377.15 375.62 13.23 o -2 3 1 15320.31 17723.96 434.26 o -1 3 1 255.17 236.39 12.57 o 0 3 1 14105.22 17626.51 347.33 o 1 3 1 679.33 764.11 20.98 o 2 3 1 3.59 9.25 4.34 o 3 3 1 6629.86 6817.54 139.77 o 4 3 1 7547.60 7752.52 159.93 o 5 3 1 4900.43 5201.85 111.94 o 6 3 1 884.54 932.27 30.65 o 7 3 1 49.38 41.57 9.93 o 8 3 1 115.74 135.32 30.08 o 9 3 1 77.09 68.44 19.38 o 10 3 1 89.37 65.24 26.55 o 11 3 1 227.15 132.38 55.10 o -11 4 1 183.32 231.82 62.62 o -10 4 1 38.00 28.80 19.15 o -9 4 1 36.61 42.72 16.86 o -8 4 1 93.49 130.12 18.85 o -7 4 1 52.33 57.93 11.14 o -6 4 1 3.10 -1.19 6.18 o -5 4 1 702.81 706.61 24.46 o -4 4 1 9538.30 10373.91 210.58 o -3 4 1 378.06 385.77 16.11 o -2 4 1 556.43 593.65 21.52 o -1 4 1 27288.48 31562.38 677.72 o 0 4 1 132.25 124.45 12.41 o 1 4 1 2286.41 2790.67 59.82 o 2 4 1 3067.82 2816.02 61.14 o 3 4 1 1272.42 1235.33 31.37 o 4 4 1 354.31 373.06 16.54 o 5 4 1 73.60 75.14 9.19 o 6 4 1 3676.04 3455.16 79.99 o 7 4 1 186.27 198.07 16.10 o 8 4 1 52.33 72.19 34.75 o 9 4 1 609.41 612.10 56.40 o 10 4 1 411.49 447.67 72.22 o 11 4 1 2.19 -14.94 27.32 o -11 5 1 111.90 147.04 37.38 o -10 5 1 81.91 110.33 26.69 o -9 5 1 295.35 361.65 39.97 o -8 5 1 87.48 99.40 18.02 o -7 5 1 1729.03 1686.36 73.56 o -6 5 1 557.03 530.86 25.77 o -5 5 1 2456.66 2677.09 62.52 o -4 5 1 2872.44 2661.41 60.35 o -3 5 1 7712.56 7822.49 159.73 o -2 5 1 1921.70 1917.20 43.12 o -1 5 1 152.90 150.02 7.67 o 0 5 1 9198.82 10336.54 207.21 o 1 5 1 7680.01 8468.43 171.54 o 2 5 1 1219.92 1624.47 38.74 o 3 5 1 439.69 396.22 16.13 o 4 5 1 4084.26 4187.51 91.34 o 5 5 1 5508.89 5865.68 125.98 o 6 5 1 848.70 894.92 31.03 o 7 5 1 326.56 372.24 24.20 o 8 5 1 36.31 32.86 14.51 o 9 5 1 1.38 -18.21 22.62 o 10 5 1 17.82 8.56 23.55 o -11 6 1 20.07 89.42 35.92 o -10 6 1 6.81 14.27 20.80 o -9 6 1 39.15 53.18 18.14 o -8 6 1 332.17 328.11 29.97 o -7 6 1 91.40 76.84 16.92 o -6 6 1 1438.66 1295.00 42.27 o -5 6 1 1684.38 1596.97 46.85 o -4 6 1 6901.63 6946.74 144.64 o -3 6 1 1405.00 1301.99 32.45 o -2 6 1 2428.21 2396.68 53.10 o -1 6 1 74.15 62.36 6.79 o 0 6 1 4635.25 4800.03 100.49 o 1 6 1 471.16 541.43 17.91 o 2 6 1 11598.20 12707.28 256.01 o 3 6 1 490.28 600.73 20.77 o 4 6 1 2482.64 2408.56 57.36 o 5 6 1 132.86 166.40 22.19 o 6 6 1 2107.53 2222.53 63.14 o 7 6 1 18.55 18.59 11.02 o 8 6 1 56.84 20.35 17.53 o 9 6 1 13.64 28.53 22.28 o 10 6 1 425.47 462.32 47.74 o -10 7 1 10.87 -2.18 22.29 o -9 7 1 112.88 184.18 25.68 o -8 7 1 482.04 514.28 47.95 o -7 7 1 719.74 682.65 41.55 o -6 7 1 300.99 235.38 21.87 o -5 7 1 270.22 330.21 24.38 o -4 7 1 900.76 1013.78 29.35 o -3 7 1 6720.15 6396.89 133.75 o -2 7 1 797.92 764.75 22.44 o -1 7 1 5.40 6.09 5.13 o 0 7 1 2.59 8.63 4.48 o 1 7 1 7388.86 7567.84 156.24 o 2 7 1 461.83 542.62 20.90 o 3 7 1 298.47 289.46 23.11 o 4 7 1 9.57 5.58 7.00 o 5 7 1 1246.62 1095.03 34.01 o 6 7 1 87.94 90.01 13.55 o 7 7 1 628.21 720.99 53.51 o 8 7 1 51.02 41.99 41.17 o 9 7 1 18.01 13.44 31.13 o 10 7 1 1.83 28.34 36.50 o -10 8 1 4.66 20.39 23.33 o -9 8 1 15.96 14.11 16.58 o -8 8 1 439.06 359.15 31.51 o -7 8 1 18.01 31.49 16.51 o -6 8 1 577.32 571.55 34.70 o -5 8 1 1.07 -7.71 8.50 o -4 8 1 1183.63 1177.08 66.72 o -3 8 1 0.95 0.01 4.57 o -2 8 1 879.93 659.18 21.51 o -1 8 1 2181.06 2476.45 64.15 o 0 8 1 1998.67 2011.18 48.27 o 1 8 1 502.44 550.10 20.28 o 2 8 1 956.98 920.18 27.83 o 3 8 1 50.00 76.33 10.07 o 4 8 1 93.94 99.77 10.79 o 5 8 1 3.81 2.41 7.54 o 6 8 1 52.64 47.01 13.98 o 7 8 1 65.95 36.71 15.08 o 8 8 1 12.56 16.35 17.52 o 9 8 1 238.37 256.71 42.80 o 10 8 1 290.80 316.25 56.53 o -10 9 1 62.74 41.11 36.55 o -9 9 1 245.15 291.40 38.74 o -8 9 1 124.04 154.47 23.66 o -7 9 1 1186.07 1111.41 53.28 o -6 9 1 1.29 17.67 11.53 o -5 9 1 169.01 180.04 19.90 o -4 9 1 182.93 163.06 21.99 o -3 9 1 2673.06 2443.09 64.97 o -2 9 1 747.04 680.46 22.91 o -1 9 1 85.69 89.82 9.43 o 0 9 1 986.22 1102.34 37.80 o 1 9 1 2158.50 1926.93 47.92 o 2 9 1 398.24 406.15 27.74 o 3 9 1 662.39 686.48 32.12 o 4 9 1 4.81 8.86 8.41 o 5 9 1 496.32 522.44 33.07 o 6 9 1 153.63 112.43 18.08 o 7 9 1 313.08 317.44 31.87 o 8 9 1 387.61 459.26 42.97 o 9 9 1 200.36 226.58 43.25 o 10 9 1 5.47 16.35 30.05 o -10 10 1 30.01 10.63 27.35 o -9 10 1 164.31 127.06 25.41 o -8 10 1 643.63 686.33 45.49 o -7 10 1 58.29 38.67 15.57 o -6 10 1 72.22 71.11 18.94 o -5 10 1 672.32 611.04 36.33 o -4 10 1 1482.76 1340.92 58.74 o -3 10 1 69.57 56.07 12.50 o -2 10 1 15.93 5.14 7.42 o -1 10 1 826.95 763.11 26.00 o 0 10 1 396.55 425.79 20.05 o 1 10 1 814.93 831.74 28.35 o 2 10 1 803.09 825.61 28.64 o 3 10 1 586.01 614.35 43.44 o 4 10 1 34.29 21.93 11.10 o 5 10 1 211.07 188.53 21.67 o 6 10 1 181.56 247.38 27.06 o 7 10 1 135.42 94.30 19.81 o 8 10 1 16.88 14.10 24.13 o 9 10 1 129.36 129.50 37.21 o -9 11 1 34.81 31.53 21.36 o -8 11 1 69.81 72.07 20.01 o -7 11 1 961.33 980.52 52.14 o -6 11 1 97.56 55.85 16.82 o -5 11 1 83.03 101.27 17.59 o -4 11 1 417.93 378.20 31.03 o -3 11 1 73.54 79.61 21.97 o -2 11 1 948.27 857.64 33.52 o -1 11 1 225.10 212.04 17.19 o 0 11 1 876.58 839.71 28.94 o 1 11 1 8.78 10.47 7.46 o 2 11 1 737.01 648.71 29.60 o 3 11 1 128.60 142.94 20.64 o 4 11 1 576.91 564.74 35.12 o 5 11 1 477.20 577.01 37.10 o 6 11 1 237.28 207.14 25.09 o 7 11 1 485.24 450.75 62.23 o 8 11 1 433.88 553.60 65.95 o 9 11 1 41.30 37.76 29.98 o -9 12 1 335.58 338.19 41.95 o -8 12 1 67.21 83.13 21.95 o -7 12 1 202.80 216.37 46.77 o -6 12 1 0.16 -11.00 22.58 o -5 12 1 628.32 529.32 36.69 o -4 12 1 80.42 79.77 16.19 o -3 12 1 35.98 50.68 13.96 o -2 12 1 55.78 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