#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2009355.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_2009355_Fobs loop_ _publ_author_name 'Mariezcurrena, R. A.' 'Mombr\'u, A. W.' 'Suescun, L.' 'Kremer, E.' 'Gonz\'alez, R.' _publ_section_title ; catena-Poly[[[bis(2-pyridyl) ketone-N,N']copper(II)]-di-\m-chloro] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1989 _journal_page_last 1991 _journal_volume 55 _journal_year 1999 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.537 _cell_angle_beta 106.347 _cell_angle_gamma 85.225 _cell_length_a 8.7543 _cell_length_b 9.9307 _cell_length_c 7.3140 _exptl_crystal_F_000 318.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sx1092sup2.hkl _[local]_cod_data_source_block cu1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu(BPC)Cl2 - primero con el 97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.16 _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' 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 1 0 0 8161.81 7002.06 323.58 o 2 0 0 1176.11 1207.33 56.78 o 3 0 0 673.81 694.83 33.64 o 4 0 0 2305.79 2512.59 118.02 o 5 0 0 126.58 122.27 8.07 o 6 0 0 87.19 95.57 7.19 o 7 0 0 264.97 247.66 15.06 o 8 0 0 444.57 434.68 24.53 o 9 0 0 44.80 50.55 3.93 o 10 0 0 43.08 40.01 3.12 o -10 1 0 15.19 16.47 2.08 o -9 1 0 0.72 3.00 2.07 o -8 1 0 171.78 139.61 10.24 o -7 1 0 1.34 -0.72 2.38 o -6 1 0 36.81 32.03 2.56 o -5 1 0 375.30 392.16 20.67 o -4 1 0 909.95 1001.57 48.34 o -3 1 0 93.70 139.68 7.98 o -2 1 0 60.69 46.90 3.27 o -1 1 0 5257.71 4692.96 217.17 o 0 1 0 4187.76 3768.48 123.23 o 1 1 0 466.28 509.68 24.17 o 2 1 0 3142.58 3366.68 156.43 o 3 1 0 951.27 1005.22 47.99 o 4 1 0 158.29 165.70 9.60 o 5 1 0 282.99 264.19 14.68 o 6 1 0 10.65 16.08 1.59 o 7 1 0 442.12 428.95 23.64 o 8 1 0 361.41 389.08 22.35 o 9 1 0 277.16 298.69 18.40 o 10 1 0 64.97 54.51 4.33 o -10 2 0 103.23 88.36 6.74 o -9 2 0 53.42 52.59 3.89 o -8 2 0 86.70 80.34 5.79 o -7 2 0 334.36 339.92 19.50 o -6 2 0 851.90 871.84 43.62 o -5 2 0 1468.14 1437.84 69.10 o -4 2 0 4.17 4.64 0.95 o -3 2 0 58.23 87.54 5.74 o -2 2 0 15.53 27.08 1.93 o -1 2 0 4873.33 4628.47 214.50 o 0 2 0 698.70 709.90 23.76 o 1 2 0 2135.13 2202.71 102.59 o 2 2 0 5.76 4.27 0.61 o 3 2 0 582.84 595.95 29.20 o 4 2 0 342.57 348.82 18.25 o 5 2 0 221.43 250.85 14.15 o 6 2 0 10.64 11.97 1.47 o 7 2 0 271.70 293.07 17.15 o 8 2 0 418.83 422.77 23.94 o 9 2 0 345.90 321.18 19.60 o 10 2 0 51.90 44.51 3.51 o -10 3 0 100.59 96.91 7.08 o -9 3 0 30.70 33.86 2.94 o -8 3 0 109.14 121.73 9.47 o -7 3 0 848.78 775.17 39.99 o -6 3 0 1824.65 1784.98 85.90 o -5 3 0 2083.69 2205.55 104.68 o -4 3 0 769.40 801.03 39.35 o -3 3 0 377.65 420.00 21.32 o -2 3 0 42.26 38.67 2.62 o -1 3 0 1296.03 1335.24 62.96 o 0 3 0 327.10 318.69 11.29 o 1 3 0 754.61 815.70 38.98 o 2 3 0 1288.10 1459.77 68.94 o 3 3 0 665.91 709.27 34.66 o 4 3 0 30.09 37.71 2.83 o 5 3 0 0.77 1.72 0.83 o 6 3 0 63.57 67.66 4.78 o 7 3 0 971.00 945.52 47.82 o 8 3 0 625.01 639.09 34.10 o 9 3 0 148.34 167.56 11.81 o 10 3 0 33.31 28.06 2.70 o -10 4 0 42.21 39.89 3.44 o -9 4 0 40.31 44.78 3.44 o -8 4 0 37.71 37.65 2.94 o -7 4 0 719.62 696.45 36.58 o -6 4 0 2016.08 2047.37 98.26 o -5 4 0 3222.58 3020.01 142.54 o -4 4 0 977.65 959.32 46.91 o -3 4 0 147.91 180.90 10.51 o -2 4 0 685.34 758.96 36.98 o -1 4 0 1299.25 1412.61 66.96 o 0 4 0 18.93 16.65 0.92 o 1 4 0 583.82 676.19 32.93 o 2 4 0 765.12 714.20 34.88 o 3 4 0 1689.10 1748.00 82.90 o 4 4 0 565.62 544.07 27.68 o 5 4 0 85.46 90.12 6.90 o 6 4 0 72.68 64.96 4.76 o 7 4 0 235.47 236.83 14.89 o 8 4 0 159.70 182.28 12.72 o 9 4 0 24.61 21.16 2.46 o 10 4 0 0.52 4.68 2.42 o -9 5 0 3.54 1.19 3.10 o -8 5 0 36.87 36.28 2.98 o -7 5 0 265.80 274.04 16.83 o -6 5 0 365.82 383.48 21.63 o -5 5 0 150.05 153.02 10.14 o -4 5 0 293.34 319.23 17.64 o -3 5 0 354.18 378.16 19.98 o -2 5 0 79.81 82.71 5.98 o -1 5 0 1.40 2.28 1.89 o 0 5 0 271.84 281.61 10.69 o 1 5 0 632.56 637.94 31.60 o 2 5 0 3255.73 3307.98 154.97 o 3 5 0 1571.17 1566.03 74.87 o 4 5 0 1072.56 1012.11 49.62 o 5 5 0 107.49 116.07 8.44 o 6 5 0 682.19 666.29 34.69 o 7 5 0 602.52 630.24 33.38 o 8 5 0 239.31 254.06 16.09 o 9 5 0 8.99 3.50 4.09 o -9 6 0 19.40 18.85 2.19 o -8 6 0 40.10 39.48 3.10 o -7 6 0 49.18 49.09 3.89 o -6 6 0 215.08 217.84 14.05 o -5 6 0 48.58 43.90 3.33 o -4 6 0 31.16 31.03 2.41 o -3 6 0 119.97 132.13 8.91 o -2 6 0 99.16 124.87 8.22 o -1 6 0 471.01 523.63 26.83 o 0 6 0 3.07 2.43 0.68 o 1 6 0 433.17 405.22 21.28 o 2 6 0 1753.82 1790.94 85.44 o 3 6 0 1914.05 2017.88 96.16 o 4 6 0 755.26 816.64 41.07 o 5 6 0 165.77 180.78 11.81 o 6 6 0 1280.62 1325.60 65.55 o 7 6 0 765.58 728.67 38.52 o 8 6 0 96.72 86.99 6.39 o 9 6 0 4.70 6.76 1.57 o -8 7 0 34.23 28.22 2.78 o -7 7 0 1.96 4.09 2.43 o -6 7 0 4.80 3.61 2.15 o -5 7 0 13.78 15.79 1.89 o -4 7 0 173.15 179.72 11.94 o -3 7 0 517.50 540.27 28.44 o -2 7 0 37.90 41.28 3.01 o -1 7 0 47.07 51.13 3.81 o 0 7 0 21.51 19.53 1.26 o 1 7 0 647.67 646.52 32.95 o 2 7 0 1455.06 1468.81 71.13 o 3 7 0 792.39 746.01 37.94 o 4 7 0 5.53 3.98 1.39 o 5 7 0 389.31 365.44 20.98 o 6 7 0 507.60 486.73 26.92 o 7 7 0 249.88 232.48 15.10 o 8 7 0 45.19 41.87 3.29 o -8 8 0 0.38 1.35 3.07 o -7 8 0 10.32 7.25 1.90 o -6 8 0 0.19 1.79 2.44 o -5 8 0 137.45 117.91 9.28 o -4 8 0 838.05 812.93 41.69 o -3 8 0 505.83 488.69 26.91 o -2 8 0 403.78 427.36 23.64 o -1 8 0 287.56 310.61 18.25 o 0 8 0 60.53 62.76 5.99 o 1 8 0 268.20 283.56 16.70 o 2 8 0 87.37 87.22 7.05 o 3 8 0 6.56 5.74 1.47 o 4 8 0 30.63 26.10 2.27 o 5 8 0 21.30 18.32 2.13 o 6 8 0 0.31 -0.28 1.94 o 7 8 0 31.71 28.91 2.46 o 8 8 0 7.20 5.49 2.82 o -7 9 0 4.20 5.42 2.79 o -6 9 0 4.24 2.56 2.86 o -5 9 0 129.14 130.17 10.42 o -4 9 0 484.79 446.80 25.25 o -3 9 0 696.75 685.88 36.12 o -2 9 0 445.70 407.93 23.00 o -1 9 0 204.60 214.10 13.60 o 0 9 0 627.06 618.97 29.52 o 1 9 0 1078.85 1052.23 52.69 o 2 9 0 458.09 451.32 25.08 o 3 9 0 1.59 1.52 2.67 o 4 9 0 27.44 26.71 2.31 o 5 9 0 47.81 46.58 3.70 o 6 9 0 8.74 6.93 1.61 o 7 9 0 0.21 -2.03 2.72 o -6 10 0 22.16 22.84 2.48 o -5 10 0 22.69 19.83 2.84 o -4 10 0 233.39 239.93 15.63 o -3 10 0 378.46 366.81 21.47 o -2 10 0 262.40 245.67 15.52 o -1 10 0 277.07 259.16 16.48 o 0 10 0 440.15 391.21 16.01 o 1 10 0 481.38 459.46 25.76 o 2 10 0 289.14 290.26 17.80 o 3 10 0 11.09 11.54 1.77 o 4 10 0 37.70 35.61 2.90 o 5 10 0 39.70 37.86 3.18 o 6 10 0 28.46 27.96 2.69 o -4 11 0 86.17 87.78 6.17 o -3 11 0 7.88 10.06 1.54 o -2 11 0 0.89 4.53 2.49 o -1 11 0 15.10 13.93 1.96 o 0 11 0 132.02 127.23 5.89 o 1 11 0 125.68 123.49 8.22 o 2 11 0 26.00 26.77 2.41 o 3 11 0 0.25 1.59 1.91 o 4 11 0 10.68 13.20 4.37 o -2 12 0 1.18 2.72 2.23 o -1 12 0 4.02 4.14 3.52 o 0 12 0 3.82 5.90 1.42 o 1 12 0 0.37 -0.24 1.81 o 2 12 0 1.88 -0.63 2.93 o -3 -12 1 25.39 24.98 3.12 o -2 -12 1 7.14 1.90 3.68 o -1 -12 1 88.45 78.67 6.15 o 0 -12 1 79.45 76.18 3.97 o 1 -12 1 17.78 19.78 2.13 o 2 -12 1 11.73 10.19 2.12 o 3 -12 1 173.76 183.69 13.28 o -5 -11 1 146.95 140.02 10.96 o -4 -11 1 86.75 92.09 4.64 o -3 -11 1 28.26 28.05 2.58 o -2 -11 1 138.74 145.34 10.85 o -1 -11 1 249.15 252.66 16.13 o 0 -11 1 47.49 45.36 2.47 o 1 -11 1 8.66 11.00 1.58 o 2 -11 1 0.76 2.56 3.15 o 3 -11 1 23.55 26.96 2.56 o 4 -11 1 10.21 12.94 3.25 o 5 -11 1 1.39 1.74 2.17 o -6 -10 1 490.63 442.13 25.63 o -5 -10 1 283.19 282.25 17.85 o -4 -10 1 158.10 161.54 11.41 o -3 -10 1 415.28 387.96 22.32 o -2 -10 1 872.42 812.84 42.15 o -1 -10 1 373.18 344.44 20.13 o 0 -10 1 8.91 8.86 1.07 o 1 -10 1 92.40 88.67 6.26 o 2 -10 1 20.25 16.80 1.99 o 3 -10 1 27.54 25.06 2.31 o 4 -10 1 10.67 12.07 1.62 o 5 -10 1 12.02 10.77 1.36 o 6 -10 1 17.14 17.20 2.13 o -7 -9 1 276.66 275.55 17.49 o -6 -9 1 211.02 221.01 14.42 o -5 -9 1 173.52 178.72 12.13 o -4 -9 1 161.91 172.98 11.67 o -3 -9 1 149.63 133.03 9.76 o -2 -9 1 215.72 210.13 13.41 o -1 -9 1 224.85 227.74 14.36 o 0 -9 1 28.14 26.77 4.49 o 1 -9 1 114.73 132.46 10.06 o 2 -9 1 340.92 316.84 19.00 o 3 -9 1 427.21 403.55 22.77 o 4 -9 1 260.54 222.72 14.77 o 5 -9 1 207.24 214.10 14.34 o 6 -9 1 277.47 284.57 18.18 o 7 -9 1 152.41 155.68 12.06 o -8 -8 1 104.06 101.48 7.13 o -7 -8 1 114.03 108.27 7.51 o -6 -8 1 187.83 207.71 14.04 o -5 -8 1 23.66 24.38 2.26 o -4 -8 1 48.19 50.39 3.66 o -3 -8 1 276.94 267.99 15.91 o -2 -8 1 751.85 737.44 37.69 o -1 -8 1 231.35 215.39 13.27 o 0 -8 1 14.27 15.25 1.23 o 1 -8 1 41.21 53.01 4.20 o 2 -8 1 155.09 186.48 11.97 o 3 -8 1 115.62 116.58 9.35 o 4 -8 1 216.66 244.60 15.48 o 5 -8 1 410.63 385.80 22.21 o 6 -8 1 681.29 705.46 37.47 o 7 -8 1 503.22 491.84 27.57 o 8 -8 1 123.81 101.87 7.57 o -9 -7 1 19.78 19.69 2.29 o -8 -7 1 130.02 139.61 9.04 o -7 -7 1 465.69 457.08 26.01 o -6 -7 1 163.91 185.76 12.57 o -5 -7 1 38.69 40.32 3.18 o -4 -7 1 35.90 36.80 2.89 o -3 -7 1 0.03 -1.55 2.10 o -2 -7 1 13.24 12.19 1.37 o -1 -7 1 170.77 162.61 10.28 o 0 -7 1 23.29 21.15 1.34 o 1 -7 1 657.04 672.14 34.15 o 2 -7 1 178.33 180.39 11.44 o 3 -7 1 79.82 91.63 7.27 o 4 -7 1 129.39 140.58 9.87 o 5 -7 1 559.88 549.57 29.72 o 6 -7 1 606.27 596.55 32.10 o 7 -7 1 559.83 569.12 31.18 o 8 -7 1 30.48 32.28 2.83 o -9 -6 1 63.91 62.03 4.55 o -8 -6 1 321.74 283.80 17.81 o -7 -6 1 510.06 505.24 27.63 o -6 -6 1 62.13 62.78 4.78 o -5 -6 1 12.96 14.02 1.54 o -4 -6 1 529.09 511.84 26.72 o -3 -6 1 805.72 855.47 42.25 o -2 -6 1 715.93 720.56 35.78 o -1 -6 1 198.35 187.79 10.97 o 0 -6 1 1687.19 1610.40 83.88 o 1 -6 1 855.14 854.15 42.00 o 2 -6 1 380.78 400.33 21.17 o 3 -6 1 184.47 207.00 12.32 o 4 -6 1 168.19 169.79 10.93 o 5 -6 1 8.24 8.57 1.30 o 6 -6 1 207.18 213.37 13.78 o 7 -6 1 178.45 172.34 12.15 o 8 -6 1 6.41 4.25 2.47 o 9 -6 1 4.24 0.25 3.27 o -10 -5 1 8.84 8.87 1.59 o -9 -5 1 156.18 171.74 12.43 o -8 -5 1 259.16 247.73 15.94 o -7 -5 1 49.24 45.87 3.48 o -6 -5 1 40.99 39.87 3.08 o -5 -5 1 4.32 2.46 2.63 o -4 -5 1 1867.84 1915.58 91.09 o -3 -5 1 1747.44 1945.91 92.17 o -2 -5 1 831.91 850.70 41.39 o -1 -5 1 2379.51 2366.26 111.23 o 0 -5 1 5037.58 5011.27 164.94 o 1 -5 1 2953.99 3084.03 144.46 o 2 -5 1 2200.10 2401.12 113.14 o 3 -5 1 37.53 33.93 2.45 o 4 -5 1 74.47 71.79 4.79 o 5 -5 1 337.44 371.55 20.72 o 6 -5 1 259.56 261.45 15.92 o 7 -5 1 122.34 126.74 9.89 o 8 -5 1 22.01 21.68 2.33 o 9 -5 1 7.97 5.20 3.92 o -10 -4 1 1.46 0.37 2.85 o -9 -4 1 5.35 5.74 1.42 o -8 -4 1 163.34 169.48 11.66 o -7 -4 1 124.37 119.47 9.08 o -6 -4 1 268.58 270.25 15.79 o -5 -4 1 598.36 600.96 30.57 o -4 -4 1 342.62 299.75 16.18 o -3 -4 1 244.79 213.20 11.79 o -2 -4 1 43.57 24.98 2.00 o -1 -4 1 2833.32 2879.07 134.46 o 0 -4 1 7412.14 7112.96 233.15 o 1 -4 1 10430.83 10571.66 489.47 o 2 -4 1 3496.95 3755.89 175.29 o 3 -4 1 5.92 5.09 0.94 o 4 -4 1 204.85 211.32 12.37 o 5 -4 1 128.45 130.04 8.97 o 6 -4 1 56.62 65.17 4.88 o 7 -4 1 182.28 178.62 12.41 o 8 -4 1 156.73 153.06 11.48 o 9 -4 1 252.63 253.74 16.95 o 10 -4 1 59.59 51.12 3.95 o -10 -3 1 46.25 35.86 3.14 o -9 -3 1 122.58 122.07 7.94 o -8 -3 1 2.37 4.35 2.66 o -7 -3 1 3.52 3.71 2.98 o -6 -3 1 13.25 13.58 1.57 o -5 -3 1 948.38 993.08 48.46 o -4 -3 1 1301.35 1474.01 70.19 o -3 -3 1 353.69 353.94 18.03 o -2 -3 1 82.57 125.80 7.17 o -1 -3 1 1570.08 1503.36 70.60 o 0 -3 1 4491.54 4468.27 261.14 o 1 -3 1 1605.16 1642.82 77.17 o 2 -3 1 510.62 526.24 25.95 o 3 -3 1 423.66 412.15 21.06 o 4 -3 1 55.55 56.80 3.95 o 5 -3 1 33.00 38.54 2.84 o 6 -3 1 16.40 13.63 1.71 o 7 -3 1 99.22 98.31 6.76 o 8 -3 1 349.17 361.07 21.36 o 9 -3 1 331.95 338.75 20.87 o 10 -3 1 187.59 171.54 13.28 o -11 -2 1 29.91 26.85 2.79 o -10 -2 1 165.01 190.27 13.14 o -9 -2 1 205.08 203.44 14.07 o -8 -2 1 364.05 352.58 20.74 o -7 -2 1 477.84 455.93 24.66 o -6 -2 1 1607.34 1629.13 78.26 o -5 -2 1 2666.21 2597.08 122.36 o -4 -2 1 2011.03 1905.57 89.94 o -3 -2 1 49.11 61.28 4.19 o -2 -2 1 80.41 61.87 3.96 o -1 -2 1 64.06 55.97 3.47 o 0 -2 1 78.17 69.40 2.89 o 1 -2 1 904.54 980.18 46.31 o 2 -2 1 68.60 69.07 4.55 o 3 -2 1 246.07 262.63 13.98 o 4 -2 1 142.13 154.04 9.37 o 5 -2 1 76.57 76.16 6.16 o 6 -2 1 12.17 12.55 1.57 o 7 -2 1 200.79 211.88 13.34 o 8 -2 1 448.02 436.11 24.70 o 9 -2 1 326.95 318.40 19.14 o 10 -2 1 115.95 98.95 7.25 o -11 -1 1 6.89 9.13 1.95 o -10 -1 1 158.39 179.74 12.76 o -9 -1 1 191.79 186.10 12.74 o -8 -1 1 148.42 147.94 10.78 o -7 -1 1 250.07 248.83 14.94 o -6 -1 1 1903.56 1888.90 90.21 o -5 -1 1 4592.57 4701.33 219.40 o -4 -1 1 1863.31 1999.55 94.23 o -3 -1 1 230.39 237.57 12.44 o -2 -1 1 135.70 158.94 8.36 o -1 -1 1 3814.43 3515.66 162.87 o 0 -1 1 754.78 768.72 65.04 o 1 -1 1 47.57 46.01 3.03 o 2 -1 1 2910.49 3046.45 141.93 o 3 -1 1 347.38 337.68 17.40 o 4 -1 1 103.42 91.97 6.30 o 5 -1 1 7.29 15.48 1.48 o 6 -1 1 10.83 11.46 1.44 o 7 -1 1 189.41 172.86 11.69 o 8 -1 1 306.24 307.52 18.62 o 9 -1 1 337.48 325.45 20.03 o 10 -1 1 24.10 19.01 2.42 o -11 0 1 19.73 20.24 2.28 o -10 0 1 178.82 186.26 13.44 o -9 0 1 23.19 26.21 2.47 o -8 0 1 35.82 43.36 3.12 o -7 0 1 331.43 311.64 17.92 o -6 0 1 1575.96 1570.01 75.47 o -5 0 1 4768.07 4600.01 214.76 o -4 0 1 2628.34 2696.88 126.43 o -3 0 1 513.68 537.09 26.33 o -2 0 1 57.94 65.27 4.09 o -1 0 1 776.27 843.19 39.65 o 0 0 1 1041.91 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