#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014560.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_2014560_Fobs loop_ _publ_author_name 'Luo, Jun' 'Liu, Bao-Shu' 'Zhou, Xi-Geng' 'Weng, Lin-Hong' 'Li, Yan-Rong' 'Wu, Hui-Xia' _publ_section_title ; catena-Poly[[bis(quinoxaline-\kN)cobalt(II)]-di-\m-dicyanamido-\k^2^N^1^:N^5^] and catena-poly[[bis(quinoxaline-\kN)copper(II)]-di-\m-dicyanamido-\k^2^N^1^:N^5^] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m520 _journal_page_last m522 _journal_volume 60 _journal_year 2004 _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 102.730 _cell_angle_gamma 90.000 _cell_length_a 18.2051 _cell_length_b 7.2185 _cell_length_c 14.7657 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file sq1171IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SQ1171II in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.91 _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 2004.06 2400.91 94.56 o 4 0 0 49041.78 54558.69 2021.73 o 6 0 0 17086.76 17289.28 647.13 o 8 0 0 4522.88 4460.26 176.40 o 10 0 0 11.78 6.37 21.64 o 12 0 0 64.76 126.74 28.13 o 14 0 0 809.88 687.53 51.85 o 16 0 0 177.82 253.48 42.02 o 18 0 0 56.78 99.43 44.33 o 1 1 0 5867.64 6321.54 236.32 o 3 1 0 275.96 282.97 12.16 o 5 1 0 2423.71 2359.69 67.83 o 7 1 0 4599.80 4642.14 128.66 o 9 1 0 7895.64 7951.32 216.93 o 11 1 0 4292.50 4170.15 120.43 o 13 1 0 23.38 4.21 19.71 o 15 1 0 3035.68 2976.49 95.10 o 17 1 0 128.66 101.78 37.79 o 19 1 0 30.07 -19.88 64.18 o 0 2 0 1354.40 1404.69 90.05 o 2 2 0 104.83 106.84 15.76 o 4 2 0 41.14 22.95 9.51 o 6 2 0 94.04 104.27 11.71 o 8 2 0 67.81 70.38 14.40 o 10 2 0 105.79 79.24 22.28 o 12 2 0 62.91 106.57 53.24 o 14 2 0 55.99 7.51 24.68 o 16 2 0 16.20 22.90 31.97 o 18 2 0 36.55 67.73 41.84 o 20 2 0 4.35 -2.12 46.57 o 1 3 0 3008.68 2817.41 114.62 o 3 3 0 12.65 15.75 12.69 o 5 3 0 801.20 758.78 25.99 o 7 3 0 1134.15 1084.34 34.56 o 9 3 0 1703.72 1773.85 51.38 o 11 3 0 1047.57 1101.20 56.83 o 13 3 0 127.13 118.54 33.35 o 15 3 0 1076.66 1102.17 117.08 o 17 3 0 43.59 69.66 41.84 o 19 3 0 19.04 -23.67 43.00 o 0 4 0 61664.84 65507.77 3429.31 o 2 4 0 204.84 268.80 48.27 o 4 4 0 4093.51 4180.67 119.76 o 6 4 0 3326.94 3138.50 93.09 o 8 4 0 3349.52 3199.21 96.78 o 10 4 0 1392.31 1393.59 73.61 o 12 4 0 856.19 982.86 66.98 o 14 4 0 171.48 170.55 38.85 o 16 4 0 967.29 805.14 69.08 o 18 4 0 195.76 192.45 51.75 o 1 5 0 6020.58 5802.01 232.35 o 3 5 0 2331.43 2204.35 99.89 o 5 5 0 2562.44 2468.78 78.10 o 7 5 0 2122.72 1987.70 99.11 o 9 5 0 2501.25 2659.64 194.74 o 11 5 0 1016.82 1026.20 69.32 o 13 5 0 38.02 44.13 49.37 o 15 5 0 758.75 715.45 79.17 o 17 5 0 23.48 23.90 46.33 o 0 6 0 2790.30 2815.74 181.14 o 2 6 0 510.75 492.66 45.31 o 4 6 0 661.42 610.68 38.99 o 6 6 0 322.38 251.48 38.21 o 8 6 0 81.62 78.09 35.19 o 10 6 0 43.92 76.32 46.99 o 12 6 0 1.91 34.79 40.92 o 14 6 0 2.45 31.42 49.28 o 16 6 0 1.40 -21.16 52.83 o 1 7 0 76.50 46.59 37.10 o 3 7 0 33.14 34.49 36.52 o 5 7 0 20.05 62.72 36.48 o 7 7 0 63.53 52.43 39.29 o 9 7 0 96.27 66.72 52.55 o 11 7 0 100.32 143.63 51.44 o 13 7 0 1.87 20.32 77.32 o 2 8 0 8.74 84.55 43.74 o 4 8 0 289.54 282.72 49.08 o 6 8 0 261.06 339.92 54.39 o 8 8 0 346.92 394.88 58.22 o -21 1 1 66.75 129.75 72.23 o -19 1 1 123.82 100.75 42.55 o -17 1 1 4.17 -23.71 28.03 o -15 1 1 4456.68 4446.31 132.51 o -13 1 1 109.66 119.61 44.56 o -11 1 1 1899.47 1848.03 59.91 o -9 1 1 2469.07 2480.27 74.35 o -7 1 1 2842.74 2714.77 78.37 o -5 1 1 200.03 143.45 13.38 o -3 1 1 128.70 151.66 10.89 o -1 1 1 3212.24 3320.34 103.25 o 1 1 1 11628.06 12495.19 329.42 o 3 1 1 5174.50 5254.38 141.46 o 5 1 1 5633.51 5556.53 150.92 o 7 1 1 2025.57 1936.55 58.56 o 9 1 1 8070.09 8229.27 224.58 o 11 1 1 1766.87 1798.18 59.78 o 13 1 1 11.38 -23.96 18.97 o 15 1 1 500.08 429.83 37.24 o 17 1 1 239.91 217.08 72.57 o 19 1 1 8.35 47.22 65.28 o 21 1 1 5.62 20.26 84.26 o -20 2 1 197.13 217.49 52.49 o -18 2 1 340.44 324.47 48.40 o -16 2 1 3118.89 2710.04 145.03 o -14 2 1 342.54 453.00 35.04 o -12 2 1 1657.02 1566.48 55.39 o -10 2 1 1481.59 1453.62 49.84 o -8 2 1 3734.66 3521.84 90.17 o -6 2 1 4755.98 4563.13 112.96 o -4 2 1 4842.67 4838.90 131.85 o -2 2 1 36220.27 41053.25 1240.04 o 0 2 1 104920.70 115270.57 4250.64 o 2 2 1 272.27 432.55 18.36 o 4 2 1 453.50 364.60 17.49 o 6 2 1 3754.80 3518.92 99.76 o 8 2 1 9945.88 10086.30 272.74 o 10 2 1 5140.52 4967.01 141.14 o 12 2 1 3695.78 3882.38 115.36 o 14 2 1 1303.12 1312.34 128.82 o 16 2 1 1175.24 1106.89 57.87 o 18 2 1 660.57 657.72 63.27 o 20 2 1 155.74 83.17 53.37 o -19 3 1 69.25 145.99 67.88 o -17 3 1 2.52 -8.84 36.07 o -15 3 1 3191.45 3040.01 142.00 o -13 3 1 91.74 48.87 29.20 o -11 3 1 1609.56 1655.13 56.87 o -9 3 1 2663.34 2580.98 70.20 o -7 3 1 3059.82 3016.95 79.11 o -5 3 1 1077.22 1023.98 41.52 o -3 3 1 83.39 53.03 13.08 o -1 3 1 5348.12 5240.30 203.63 o 1 3 1 5020.35 5081.22 197.23 o 3 3 1 4355.06 4171.69 135.30 o 5 3 1 3278.87 3237.49 82.87 o 7 3 1 1124.76 1000.10 48.30 o 9 3 1 5930.46 5506.68 154.47 o 11 3 1 1340.19 1292.60 57.91 o 13 3 1 46.04 51.20 28.10 o 15 3 1 698.60 720.15 58.43 o 17 3 1 454.75 416.01 84.09 o 19 3 1 130.58 77.41 50.31 o -18 4 1 25.81 -30.01 44.42 o -16 4 1 75.10 64.83 39.21 o -14 4 1 3.48 -24.08 31.03 o -12 4 1 137.65 38.01 31.69 o -10 4 1 101.03 93.57 24.15 o -8 4 1 211.20 215.79 23.04 o -6 4 1 487.02 514.89 27.95 o -4 4 1 445.87 464.63 28.18 o -2 4 1 57.75 37.63 33.86 o 0 4 1 1922.61 2060.99 90.51 o 2 4 1 149.07 159.91 24.64 o 4 4 1 207.60 197.36 17.92 o 6 4 1 273.85 238.22 19.60 o 8 4 1 110.87 118.38 25.16 o 10 4 1 278.72 300.77 84.32 o 12 4 1 33.48 -13.16 30.40 o 14 4 1 118.09 119.78 36.87 o 16 4 1 1.38 -11.70 38.68 o 18 4 1 23.96 78.83 90.11 o -17 5 1 3.39 3.47 43.96 o -15 5 1 597.10 698.85 64.60 o -13 5 1 39.90 125.30 39.65 o -11 5 1 250.33 335.46 59.03 o -9 5 1 361.89 357.02 42.27 o -7 5 1 826.80 798.70 57.58 o -5 5 1 452.79 488.49 32.56 o -3 5 1 265.41 265.82 25.64 o -1 5 1 701.96 721.46 48.19 o 1 5 1 2713.43 2807.96 122.89 o 3 5 1 318.70 282.23 26.37 o 5 5 1 515.36 512.32 33.78 o 7 5 1 201.77 248.99 37.04 o 9 5 1 556.24 578.02 50.91 o 11 5 1 143.50 163.63 59.96 o 13 5 1 30.74 21.81 37.51 o 15 5 1 51.19 40.88 42.73 o 17 5 1 23.79 46.04 50.08 o -16 6 1 195.29 236.78 170.67 o -14 6 1 3.69 -36.53 47.21 o -12 6 1 86.62 127.43 44.06 o -10 6 1 582.94 584.24 55.24 o -8 6 1 1945.39 1956.06 195.03 o -6 6 1 3868.30 3731.95 165.04 o -4 6 1 4833.25 4770.95 161.39 o -2 6 1 503.62 630.55 47.96 o 0 6 1 13932.15 11469.12 628.04 o 2 6 1 975.72 929.50 47.81 o 4 6 1 621.85 580.25 48.59 o 6 6 1 141.35 202.27 43.64 o 8 6 1 347.82 408.02 47.60 o 10 6 1 107.65 156.88 43.22 o 12 6 1 37.35 41.63 46.65 o 14 6 1 12.89 -55.12 42.04 o -13 7 1 90.42 155.09 56.83 o -11 7 1 600.33 620.08 111.52 o -9 7 1 424.32 532.94 56.71 o -7 7 1 193.37 149.81 64.93 o -5 7 1 24.41 40.01 57.70 o -3 7 1 142.04 177.11 90.51 o -1 7 1 251.68 231.84 40.29 o 1 7 1 553.47 561.25 70.26 o 3 7 1 767.34 655.15 92.94 o 5 7 1 1445.72 1430.18 189.24 o 7 7 1 1264.52 1332.84 85.04 o 9 7 1 2666.63 2568.70 158.05 o 11 7 1 1238.65 1302.69 104.06 o 13 7 1 244.49 246.37 108.28 o -8 8 1 85.14 159.86 50.27 o -6 8 1 156.86 108.80 45.51 o -4 8 1 142.81 162.65 59.32 o 0 8 1 434.68 421.60 116.96 o 2 8 1 55.57 49.21 41.79 o 4 8 1 118.82 185.27 51.54 o 6 8 1 114.15 154.70 51.73 o 8 8 1 103.29 50.25 52.65 o -20 0 2 88.95 74.54 64.24 o -18 0 2 261.67 230.68 56.72 o -16 0 2 1273.72 1233.96 71.99 o -14 0 2 185.32 173.04 36.00 o -12 0 2 4331.85 4195.20 172.11 o -10 0 2 12864.12 13443.63 510.21 o -8 0 2 34186.84 36675.52 1366.03 o -6 0 2 95922.93 105733.45 3915.68 o -4 0 2 75551.41 81073.83 3001.98 o -2 0 2 339.59 408.47 28.24 o 0 0 2 55517.98 61159.97 1847.09 o 2 0 2 8705.98 8511.01 319.11 o 4 0 2 6142.53 7292.67 276.75 o 6 0 2 5557.69 6633.85 254.99 o 8 0 2 255.55 227.44 25.46 o 10 0 2 54.00 79.05 24.19 o 12 0 2 354.08 290.64 34.14 o 14 0 2 610.19 696.67 52.09 o 16 0 2 657.48 663.69 81.72 o 18 0 2 968.44 1109.89 111.00 o 20 0 2 806.31 1081.30 129.64 o -21 1 2 147.45 205.33 69.68 o -19 1 2 313.99 355.96 42.73 o -17 1 2 5.69 36.30 27.09 o -15 1 2 4495.89 4529.40 155.81 o -13 1 2 16.02 -10.55 19.57 o -11 1 2 467.54 485.84 26.79 o -9 1 2 1111.35 1080.02 38.04 o -7 1 2 5292.50 5135.92 126.12 o -5 1 2 302.76 275.68 14.99 o -3 1 2 1304.32 1237.21 53.31 o -1 1 2 11413.03 12473.30 328.58 o 1 1 2 15318.27 16645.61 438.71 o 3 1 2 20551.96 20845.25 549.54 o 5 1 2 12802.09 13441.56 357.21 o 7 1 2 149.51 83.89 16.44 o 9 1 2 9707.71 10309.03 279.25 o 11 1 2 377.93 374.47 24.69 o 13 1 2 168.05 179.89 23.31 o 15 1 2 10.03 67.14 26.65 o 17 1 2 230.26 259.85 37.90 o 19 1 2 24.31 9.38 69.91 o 21 1 2 9.20 -142.71 95.14 o -20 2 2 7.46 -24.72 45.03 o -18 2 2 3.74 -10.23 34.06 o -16 2 2 92.52 112.65 86.40 o -14 2 2 2.94 21.35 24.96 o -12 2 2 70.46 72.52 20.07 o -10 2 2 18.37 18.10 15.57 o -8 2 2 10.58 6.02 11.78 o -6 2 2 148.60 160.89 26.46 o -4 2 2 7.51 15.02 12.98 o -2 2 2 30.08 13.65 13.81 o 0 2 2 251.62 266.12 33.23 o 2 2 2 157.22 155.55 15.95 o 4 2 2 87.15 71.39 14.86 o 6 2 2 305.67 318.63 18.09 o 8 2 2 172.03 171.38 36.46 o 10 2 2 273.09 260.23 21.81 o 12 2 2 45.97 26.52 24.09 o 14 2 2 70.22 65.27 28.87 o 16 2 2 2.81 6.71 31.61 o 18 2 2 1.54 -53.53 42.42 o 20 2 2 1.35 54.38 54.28 o -21 3 2 22.17 69.46 74.54 o -19 3 2 47.58 19.15 44.24 o -17 3 2 39.56 21.87 37.00 o -15 3 2 1615.68 1708.32 92.19 o -13 3 2 2.73 -23.01 23.33 o -11 3 2 252.97 263.36 43.23 o -9 3 2 372.25 395.59 24.30 o -7 3 2 2657.94 2744.89 82.55 o -5 3 2 121.33 90.52 16.31 o -3 3 2 867.28 779.61 34.21 o -1 3 2 479.75 549.18 33.03 o 1 3 2 4716.29 5017.17 160.05 o 3 3 2 2550.01 2639.42 77.47 o 5 3 2 1982.92 1966.74 53.20 o 7 3 2 34.64 18.90 14.68 o 9 3 2 3098.46 3069.85 109.48 o 11 3 2 325.31 316.68 33.51 o 13 3 2 181.62 198.03 29.82 o 15 3 2 96.67 88.13 39.73 o 17 3 2 277.14 272.29 49.01 o 19 3 2 87.33 92.72 51.47 o -18 4 2 23.83 29.23 43.31 o -16 4 2 1354.89 1272.71 93.00 o -14 4 2 258.79 305.58 42.86 o -12 4 2 820.23 871.19 48.64 o -10 4 2 1354.25 1275.24 49.20 o -8 4 2 2501.94 2229.40 71.83 o -6 4 2 7740.33 7836.46 249.13 o -4 4 2 4760.01 4806.34 157.10 o -2 4 2 25.43 79.85 22.69 o 0 4 2 11624.32 11670.26 443.86 o 2 4 2 5832.88 5591.43 180.66 o 4 4 2 1730.54 1728.96 55.59 o 6 4 2 1058.37 1001.65 47.53 o 8 4 2 4112.50 4162.05 143.46 o 10 4 2 1940.95 1963.01 193.06 o 12 4 2 876.94 847.70 48.89 o 14 4 2 289.91 340.86 48.25 o 16 4 2 122.56 119.85 44.90 o 18 4 2 80.37 69.59 53.64 o -17 5 2 1.95 -63.74 42.49 o -15 5 2 1625.06 1626.74 98.52 o -13 5 2 54.81 117.48 77.49 o -11 5 2 776.85 800.85 60.59 o -9 5 2 1510.38 1629.83 70.21 o -7 5 2 3939.25 3891.71 116.85 o -5 5 2 3157.33 2997.15 106.13 o -3 5 2 2159.41 2140.84 98.54 o -1 5 2 6339.86 5968.77 270.09 o 1 5 2 4872.49 4657.28 194.93 o 3 5 2 3980.13 3581.51 123.32 o 5 5 2 2270.86 2092.65 101.45 o 7 5 2 28.07 39.95 31.43 o 9 5 2 1745.83 1747.20 95.46 o 11 5 2 92.89 103.96 37.90 o 13 5 2 30.06 58.75 41.67 o 15 5 2 33.02 -23.66 41.73 o 17 5 2 137.53 114.44 91.90 o -16 6 2 79.37 20.18 56.70 o -14 6 2 1.13 22.93 46.90 o -12 6 2 187.92 292.95 51.37 o -10 6 2 329.94 469.42 73.09 o -8 6 2 512.11 500.99 59.26 o -6 6 2 1129.68 1059.53 53.15 o -4 6 2 727.83 683.93 42.08 o -2 6 2 297.38 304.50 36.13 o 0 6 2 605.90 713.61 54.34 o 2 6 2 110.45 79.39 32.49 o 4 6 2 22.64 -8.17 28.68 o 6 6 2 26.20 0.85 47.92 o 8 6 2 16.04 -17.88 35.50 o 10 6 2 114.95 151.84 43.89 o 12 6 2 25.46 55.17 74.77 o 14 6 2 109.28 150.42 51.48 o -13 7 2 4.64 -49.24 49.11 o -11 7 2 2.01 -18.71 46.47 o -9 7 2 4.89 -17.10 37.32 o -7 7 2 71.71 27.74 35.45 o -5 7 2 1.08 8.57 54.63 o -3 7 2 20.41 24.59 28.25 o -1 7 2 1.32 11.85 27.35 o 1 7 2 413.27 398.04 46.43 o 3 7 2 122.74 142.72 39.10 o 5 7 2 144.15 171.16 41.64 o 7 7 2 51.68 223.25 130.97 o 9 7 2 241.27 239.33 53.94 o 11 7 2 77.05 115.40 53.07 o -8 8 2 196.33 208.33 49.21 o -6 8 2 511.93 485.70 55.69 o -4 8 2 286.26 304.99 83.11 o -2 8 2 4.84 -50.47 62.85 o 0 8 2 899.93 759.29 88.43 o 2 8 2 296.12 405.47 52.75 o 4 8 2 369.74 365.13 130.21 o 6 8 2 172.42 171.77 53.83 o 8 8 2 575.21 485.19 94.16 o -21 1 3 117.20 105.10 68.75 o -19 1 3 158.34 136.78 41.10 o -17 1 3 12.87 -7.19 26.61 o -15 1 3 1069.56 1102.64 55.05 o -13 1 3 270.19 312.68 37.10 o -11 1 3 44.97 36.56 22.74 o -9 1 3 65.36 54.39 14.40 o -7 1 3 10739.51 10887.70 260.61 o -5 1 3 1173.39 1117.36 42.99 o -3 1 3 9881.00 10211.36 313.46 o -1 1 3 9027.37 9566.54 227.30 o 1 1 3 10033.55 10516.38 279.18 o 3 1 3 10090.69 10015.79 266.94 o 5 1 3 7483.65 7660.22 206.89 o 7 1 3 470.39 640.39 26.68 o 9 1 3 4228.75 4499.76 128.16 o 11 1 3 85.33 116.90 39.06 o 13 1 3 255.12 270.81 55.21 o 15 1 3 8.97 18.98 46.01 o 17 1 3 121.54 65.11 49.08 o 19 1 3 78.51 67.28 53.88 o -20 2 3 108.06 106.10 62.62 o -18 2 3 42.75 98.84 32.79 o -16 2 3 1434.67 1409.82 65.78 o -14 2 3 324.54 365.05 47.17 o -12 2 3 571.74 560.05 59.72 o -10 2 3 732.70 723.49 27.52 o -8 2 3 27.54 87.44 24.40 o -6 2 3 11695.20 12185.89 376.34 o -4 2 3 52.43 15.93 9.37 o -2 2 3 1277.67 1038.95 34.00 o 0 2 3 1787.67 1647.72 56.76 o 2 2 3 31486.18 32760.30 862.32 o 4 2 3 16002.68 16562.52 510.49 o 6 2 3 6371.33 5950.76 163.70 o 8 2 3 15130.07 15759.18 421.53 o 10 2 3 6347.27 6248.44 205.17 o 12 2 3 2165.97 1984.99 79.17 o 14 2 3 590.91 507.36 39.70 o 16 2 3 147.75 140.17 33.00 o 18 2 3 13.28 39.73 46.55 o 20 2 3 85.03 2.43 91.09 o -21 3 3 59.80 98.50 67.25 o -19 3 3 112.76 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