#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014559.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_2014559_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 101.894 _cell_angle_gamma 90.000 _cell_length_a 17.5985 _cell_length_b 7.3739 _cell_length_c 14.7710 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.7826 _[local]_cod_data_source_file sq1171Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SQ1171I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.20 _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 2184.12 2559.56 28.54 o 4 0 0 39149.14 43685.88 249.34 o 6 0 0 11145.06 11548.11 97.61 o 8 0 0 2523.22 2517.40 51.51 o 10 0 0 44.39 93.67 26.90 o 12 0 0 136.02 151.08 29.69 o 14 0 0 2867.72 2599.58 115.32 o 16 0 0 844.86 923.89 88.91 o 18 0 0 517.28 471.62 86.94 o 20 0 0 380.84 370.24 81.04 o 22 0 0 65.98 189.47 75.79 o 1 1 0 5128.18 5292.82 123.72 o 3 1 0 87.89 110.40 17.09 o 5 1 0 1917.43 1906.39 77.38 o 7 1 0 4197.66 4146.28 154.61 o 9 1 0 8427.92 8248.25 109.25 o 11 1 0 6779.85 6875.42 72.81 o 13 1 0 86.33 51.56 26.82 o 15 1 0 2967.07 2866.15 155.18 o 17 1 0 320.35 332.90 48.65 o 19 1 0 78.69 64.61 45.01 o 21 1 0 101.97 164.25 60.20 o 0 2 0 1433.58 1514.11 37.73 o 2 2 0 323.77 311.95 14.26 o 4 2 0 44.16 40.83 13.05 o 6 2 0 80.69 66.87 14.70 o 8 2 0 23.21 25.65 41.67 o 10 2 0 68.50 64.92 23.18 o 12 2 0 92.24 123.68 33.14 o 14 2 0 35.51 -12.95 26.25 o 16 2 0 11.66 65.96 81.04 o 18 2 0 40.69 48.96 45.32 o 20 2 0 4.92 12.32 46.59 o 1 3 0 4137.04 4080.83 56.61 o 3 3 0 10.71 39.50 13.47 o 5 3 0 835.75 828.53 33.32 o 7 3 0 1246.34 1330.70 53.70 o 9 3 0 2318.88 2425.63 52.90 o 11 3 0 2114.66 2087.96 121.64 o 13 3 0 130.67 134.98 40.57 o 15 3 0 1079.44 1051.85 61.52 o 17 3 0 325.51 275.80 55.04 o 19 3 0 127.19 108.45 50.38 o 0 4 0 68985.72 77008.52 611.22 o 2 4 0 119.24 230.44 46.18 o 4 4 0 3891.16 4090.22 73.89 o 6 4 0 3014.33 2994.60 144.28 o 8 4 0 3579.83 3646.61 69.29 o 10 4 0 1962.47 2038.11 78.58 o 12 4 0 1994.30 2080.70 82.69 o 14 4 0 6.54 88.92 78.41 o 16 4 0 1866.65 1912.54 112.62 o 18 4 0 492.95 491.87 70.21 o 1 5 0 6258.35 6103.29 111.03 o 3 5 0 1993.88 1796.78 63.33 o 5 5 0 2455.28 2379.10 59.65 o 7 5 0 1833.19 1809.45 72.67 o 9 5 0 2500.27 2608.34 87.28 o 11 5 0 1683.68 1678.22 77.83 o 13 5 0 160.56 264.05 65.86 o 15 5 0 784.83 762.16 67.87 o 17 5 0 94.72 101.08 68.08 o 0 6 0 2299.34 2153.88 113.52 o 2 6 0 113.67 124.70 35.99 o 4 6 0 487.62 472.94 44.64 o 6 6 0 236.30 267.40 55.45 o 8 6 0 26.54 19.51 26.45 o 10 6 0 49.75 16.47 42.30 o 12 6 0 24.95 -5.71 47.60 o 14 6 0 2.89 106.02 54.86 o 16 6 0 5.54 81.61 55.25 o 1 7 0 104.20 168.87 49.96 o 3 7 0 100.71 117.88 39.94 o 5 7 0 35.52 48.67 36.58 o 7 7 0 201.84 242.46 47.61 o 9 7 0 456.64 539.69 62.95 o 11 7 0 476.00 462.83 63.70 o 13 7 0 21.33 30.32 54.29 o 0 8 0 4520.76 3876.16 180.45 o 2 8 0 105.43 186.24 54.68 o 4 8 0 471.78 510.48 57.02 o 6 8 0 401.31 529.05 95.55 o 8 8 0 578.23 576.95 105.56 o 10 8 0 529.72 464.63 68.44 o 1 9 0 1523.92 1536.76 98.96 o 3 9 0 438.03 499.58 71.10 o 5 9 0 747.86 908.78 101.38 o -21 1 1 138.22 93.67 55.86 o -19 1 1 240.36 291.46 78.82 o -17 1 1 223.98 199.47 45.45 o -15 1 1 4696.85 4574.52 109.04 o -13 1 1 224.66 271.90 30.68 o -11 1 1 3058.97 2986.81 48.71 o -9 1 1 3051.15 2853.14 48.06 o -7 1 1 2452.80 2307.75 35.68 o -5 1 1 7.45 4.01 31.99 o -3 1 1 700.96 662.92 20.50 o -1 1 1 3611.59 3716.19 33.96 o 1 1 1 11584.14 12034.75 69.59 o 3 1 1 4785.49 4897.02 130.81 o 5 1 1 5423.31 5540.24 67.32 o 7 1 1 1544.51 1576.70 80.06 o 9 1 1 7813.29 8025.98 548.23 o 11 1 1 2848.56 2463.81 302.82 o 13 1 1 8.30 -49.91 34.55 o 15 1 1 384.87 299.54 45.81 o 17 1 1 453.10 422.24 67.18 o 19 1 1 79.89 205.16 57.33 o 21 1 1 104.99 251.18 56.63 o -20 2 1 431.15 425.32 56.83 o -18 2 1 914.19 854.94 66.95 o -16 2 1 7114.43 7232.75 268.29 o -14 2 1 24.64 66.58 27.01 o -12 2 1 3909.27 3707.80 118.93 o -10 2 1 2150.30 2228.39 143.70 o -8 2 1 4210.13 4132.35 85.79 o -6 2 1 3453.74 3451.13 65.04 o -4 2 1 2597.99 2536.19 70.62 o -2 2 1 36831.66 42962.74 545.77 o 0 2 1 103166.39 118374.75 433.94 o 2 2 1 410.32 626.41 32.92 o 4 2 1 333.03 286.52 20.59 o 6 2 1 3348.13 3527.03 44.21 o 8 2 1 9563.48 10397.43 265.92 o 10 2 1 7006.30 6974.69 138.12 o 12 2 1 6648.03 6674.80 136.07 o 14 2 1 1012.18 954.67 60.59 o 16 2 1 1469.86 1404.33 76.07 o 18 2 1 1255.46 1279.98 76.54 o 20 2 1 501.13 529.31 87.27 o -21 3 1 201.10 389.74 128.53 o -19 3 1 202.73 186.98 52.22 o -17 3 1 124.17 109.20 44.82 o -15 3 1 3411.53 3144.24 149.44 o -13 3 1 204.51 305.08 76.20 o -11 3 1 2534.81 2722.63 71.69 o -9 3 1 2966.49 3030.47 58.43 o -7 3 1 2792.87 2817.63 92.52 o -5 3 1 598.81 519.71 26.34 o -3 3 1 8.62 38.45 11.75 o -1 3 1 6529.58 6399.64 71.25 o 1 3 1 3823.49 3926.72 100.27 o 3 3 1 3967.40 4020.57 46.09 o 5 3 1 3060.19 3094.97 76.17 o 7 3 1 613.29 587.32 24.55 o 9 3 1 5612.76 5926.89 229.33 o 11 3 1 2309.96 2396.40 82.09 o 13 3 1 28.75 81.55 39.37 o 15 3 1 841.91 890.04 65.10 o 17 3 1 795.17 824.50 69.65 o 19 3 1 302.53 383.25 120.24 o -20 4 1 7.63 -32.34 52.50 o -18 4 1 28.06 96.87 47.49 o -16 4 1 91.70 180.92 37.19 o -14 4 1 35.75 -21.97 54.05 o -12 4 1 239.97 229.42 44.65 o -10 4 1 19.05 7.80 24.86 o -8 4 1 72.60 39.88 23.88 o -6 4 1 311.71 356.12 28.47 o -4 4 1 281.89 264.35 25.32 o -2 4 1 1.15 -17.09 28.22 o 0 4 1 1691.60 1648.59 107.37 o 2 4 1 1.18 1.05 32.73 o 4 4 1 91.20 90.23 15.91 o 6 4 1 210.59 211.69 20.31 o 8 4 1 4.31 15.30 33.05 o 10 4 1 208.79 205.45 60.86 o 12 4 1 10.13 21.89 40.51 o 14 4 1 138.25 193.60 48.10 o 16 4 1 0.17 -63.55 42.37 o 18 4 1 33.44 16.69 76.61 o -17 5 1 46.43 161.79 40.16 o -15 5 1 719.58 778.61 93.83 o -13 5 1 82.71 90.60 45.30 o -11 5 1 643.75 652.95 56.82 o -9 5 1 828.13 820.61 42.83 o -7 5 1 1353.66 1359.72 93.91 o -5 5 1 675.39 696.36 43.72 o -3 5 1 358.79 382.11 86.53 o -1 5 1 1186.88 1109.95 55.44 o 1 5 1 4771.41 4777.27 100.94 o 3 5 1 464.93 439.51 40.76 o 5 5 1 700.96 641.42 86.94 o 7 5 1 239.62 232.50 28.69 o 9 5 1 747.93 699.79 54.46 o 11 5 1 292.60 357.54 52.68 o 13 5 1 25.06 23.62 84.73 o 15 5 1 9.52 -23.14 47.48 o 17 5 1 92.39 99.01 50.26 o -16 6 1 849.48 977.85 78.50 o -14 6 1 168.67 148.06 54.70 o -12 6 1 215.29 173.64 49.80 o -10 6 1 839.25 758.04 61.24 o -8 6 1 2420.07 2554.77 121.56 o -6 6 1 4167.28 4430.07 88.36 o -4 6 1 4655.56 4928.37 201.61 o -2 6 1 628.27 709.14 55.55 o 0 6 1 16070.63 16185.16 208.85 o 2 6 1 933.87 1013.13 57.05 o 4 6 1 521.18 665.13 73.82 o 6 6 1 50.16 63.86 34.31 o 8 6 1 367.26 394.91 46.69 o 10 6 1 384.19 443.96 65.95 o 12 6 1 359.17 467.73 72.83 o 14 6 1 40.41 18.24 87.11 o 16 6 1 602.44 622.65 75.46 o -13 7 1 189.55 294.45 109.33 o -11 7 1 1475.23 1607.48 136.98 o -9 7 1 638.50 675.79 67.87 o -7 7 1 177.93 160.87 60.78 o -5 7 1 12.70 36.79 40.69 o -3 7 1 610.62 578.06 54.58 o -1 7 1 206.89 130.79 47.00 o 1 7 1 412.38 400.90 53.15 o 3 7 1 818.65 753.25 57.90 o 5 7 1 2123.15 1979.17 148.29 o 7 7 1 1717.28 1809.61 83.92 o 9 7 1 3948.78 3839.83 123.38 o 11 7 1 2354.73 2295.35 129.59 o 13 7 1 347.65 499.03 71.72 o -10 8 1 60.40 62.19 50.45 o -8 8 1 50.93 30.26 50.85 o -6 8 1 177.64 255.91 54.19 o -4 8 1 143.91 151.42 52.12 o -2 8 1 33.06 82.50 51.18 o 0 8 1 520.23 422.99 63.56 o 2 8 1 5.82 74.27 51.27 o 4 8 1 105.17 182.20 48.06 o 6 8 1 87.39 13.67 41.38 o 8 8 1 29.66 50.32 45.23 o 10 8 1 203.65 184.23 56.57 o -5 9 1 46.80 101.54 81.53 o -3 9 1 20.95 85.27 55.74 o -1 9 1 59.61 139.38 58.78 o 1 9 1 384.77 358.38 67.49 o 3 9 1 15.69 102.40 59.32 o 5 9 1 30.14 -55.54 54.49 o -22 0 2 6.65 57.58 69.23 o -20 0 2 146.53 218.01 71.36 o -18 0 2 205.62 336.29 79.07 o -16 0 2 3421.11 3580.56 144.85 o -14 0 2 264.57 302.33 40.35 o -12 0 2 4920.68 4527.91 84.32 o -10 0 2 13852.04 14277.62 140.26 o -8 0 2 37689.27 40875.33 248.85 o -6 0 2 87837.11 98448.73 456.53 o -4 0 2 64871.84 71282.94 340.06 o -2 0 2 251.06 344.65 13.12 o 0 0 2 47801.04 47726.14 585.22 o 2 0 2 5406.41 5080.77 118.60 o 4 0 2 8310.53 8920.84 473.59 o 6 0 2 6839.77 8327.44 319.56 o 8 0 2 31.15 -1.14 24.52 o 10 0 2 448.79 432.58 30.35 o 12 0 2 1285.61 1106.47 80.71 o 14 0 2 1332.43 1176.02 90.22 o 16 0 2 911.12 729.99 81.04 o 18 0 2 1821.15 1568.74 116.63 o 20 0 2 1985.50 2296.60 142.88 o -21 1 2 227.34 218.87 53.66 o -19 1 2 507.31 580.03 102.85 o -17 1 2 237.47 185.49 44.30 o -15 1 2 5115.76 4927.04 86.14 o -13 1 2 23.62 30.57 22.95 o -11 1 2 790.13 826.33 43.80 o -9 1 2 1604.33 1474.14 35.84 o -7 1 2 5251.62 4872.61 50.55 o -5 1 2 32.21 31.48 19.85 o -3 1 2 413.95 373.93 29.45 o -1 1 2 12443.85 13678.59 298.97 o 1 1 2 13281.71 14180.18 62.30 o 3 1 2 19300.65 20052.47 346.62 o 5 1 2 13029.89 13304.57 280.27 o 7 1 2 6.59 60.47 13.71 o 9 1 2 8730.58 9358.59 138.24 o 11 1 2 568.11 541.07 109.42 o 13 1 2 175.30 125.56 39.83 o 15 1 2 2.73 -21.91 38.56 o 17 1 2 348.90 323.47 48.14 o 19 1 2 75.89 54.75 46.48 o 21 1 2 163.74 214.12 102.28 o -20 2 2 7.01 101.55 113.85 o -18 2 2 5.65 6.46 41.76 o -16 2 2 147.87 212.58 47.74 o -14 2 2 53.26 34.17 26.88 o -12 2 2 156.90 102.40 28.54 o -10 2 2 8.64 57.19 19.10 o -8 2 2 0.18 10.26 19.00 o -6 2 2 126.93 120.45 19.53 o -4 2 2 1.97 28.45 15.29 o -2 2 2 23.17 29.46 16.51 o 0 2 2 178.91 171.74 18.87 o 2 2 2 71.36 73.28 13.83 o 4 2 2 16.49 66.98 17.03 o 6 2 2 333.39 385.73 19.43 o 8 2 2 68.67 91.56 16.50 o 10 2 2 220.43 256.44 28.84 o 12 2 2 15.77 18.23 36.71 o 14 2 2 71.36 87.48 79.64 o 16 2 2 0.10 -15.94 40.14 o 18 2 2 0.12 42.01 43.78 o 20 2 2 1.28 -15.68 47.37 o -21 3 2 49.24 167.25 57.74 o -19 3 2 103.01 150.44 51.48 o -17 3 2 33.37 112.27 35.08 o -15 3 2 2254.28 2198.23 66.77 o -13 3 2 7.14 11.29 26.91 o -11 3 2 508.21 534.52 34.53 o -9 3 2 751.04 805.73 35.41 o -7 3 2 3386.23 3435.39 58.33 o -5 3 2 36.19 24.81 17.05 o -3 3 2 760.04 653.77 65.37 o -1 3 2 485.63 577.00 57.91 o 1 3 2 6196.74 6441.84 124.45 o 3 3 2 2991.42 2949.03 47.60 o 5 3 2 2189.77 2236.16 46.15 o 7 3 2 18.12 20.11 17.30 o 9 3 2 3564.24 3381.29 66.23 o 11 3 2 699.48 626.29 55.61 o 13 3 2 434.05 515.80 52.83 o 15 3 2 107.80 83.75 44.35 o 17 3 2 439.25 492.73 71.11 o 19 3 2 230.81 177.83 52.14 o -20 4 2 114.66 239.17 145.51 o -18 4 2 140.32 222.13 52.04 o -16 4 2 3637.68 3382.51 168.31 o -14 4 2 28.81 38.24 30.21 o -12 4 2 1436.52 1467.88 69.97 o -10 4 2 2154.87 2071.64 83.99 o -8 4 2 4115.47 3892.95 175.94 o -6 4 2 8384.32 8117.73 95.66 o -4 4 2 4061.20 4232.88 72.51 o -2 4 2 11.52 34.44 26.33 o 0 4 2 12264.49 13139.07 153.37 o 2 4 2 5815.59 5373.70 96.29 o 4 4 2 1794.46 1764.84 42.73 o 6 4 2 821.62 786.11 33.48 o 8 4 2 3598.35 3583.03 103.35 o 10 4 2 2616.70 2830.21 188.65 o 12 4 2 1294.07 1307.89 69.70 o 14 4 2 333.91 467.82 58.81 o 16 4 2 102.48 51.55 49.11 o 18 4 2 196.57 215.65 65.37 o -17 5 2 125.25 138.82 44.05 o -15 5 2 1699.19 1759.32 164.45 o -13 5 2 39.15 55.69 45.57 o -11 5 2 1180.12 1043.79 64.65 o -9 5 2 1880.18 1874.08 57.58 o -7 5 2 4751.24 4249.22 79.07 o -5 5 2 2611.41 2592.41 154.28 o -3 5 2 1639.11 1427.80 158.96 o -1 5 2 7319.22 7377.00 122.54 o 1 5 2 4076.12 3964.35 91.99 o 3 5 2 3348.02 3290.22 117.37 o 5 5 2 2013.55 1958.84 136.16 o 7 5 2 51.53 97.74 41.34 o 9 5 2 1627.71 1693.68 74.99 o 11 5 2 158.27 142.59 60.12 o 13 5 2 60.12 74.44 45.03 o 15 5 2 66.16 98.27 49.47 o 17 5 2 370.59 642.21 72.30 o -16 6 2 214.39 148.34 56.71 o -14 6 2 61.17 47.07 51.26 o -12 6 2 387.40 375.08 54.48 o -10 6 2 237.27 271.15 49.86 o -8 6 2 283.98 372.50 70.70 o -6 6 2 833.64 776.43 43.41 o -4 6 2 285.22 301.47 47.57 o -2 6 2 162.45 224.59 75.95 o 0 6 2 390.57 344.75 41.05 o 2 6 2 19.02 24.08 29.92 o 4 6 2 5.77 -0.56 29.48 o 6 6 2 54.62 28.76 34.13 o 8 6 2 5.36 -3.74 36.92 o 10 6 2 165.98 172.14 43.65 o 12 6 2 11.36 -22.17 43.87 o 14 6 2 148.45 114.14 52.44 o 16 6 2 29.90 -93.18 69.88 o -15 7 2 416.57 475.03 67.02 o -13 7 2 6.65 30.62 50.26 o -11 7 2 14.34 0.77 47.67 o -9 7 2 1.10 8.35 43.49 o -7 7 2 90.83 103.75 72.01 o -5 7 2 11.85 14.02 29.23 o -3 7 2 12.40 57.49 40.52 o -1 7 2 2.46 54.75 40.83 o 1 7 2 1135.64 987.37 59.53 o 3 7 2 486.97 476.35 50.35 o 5 7 2 463.81 510.88 79.64 o 7 7 2 253.31 316.43 48.90 o 9 7 2 619.76 639.46 62.49 o 11 7 2 271.86 268.75 52.92 o 13 7 2 53.37 26.88 57.12 o -10 8 2 460.20 514.91 108.76 o -8 8 2 714.38 674.10 69.11 o -6 8 2 1114.87 1071.43 76.92 o -4 8 2 399.07 449.50 58.15 o -2 8 2 25.89 86.70 45.01 o 0 8 2 1352.17 1255.91 119.67 o 2 8 2 428.87 462.75 54.89 o 4 8 2 511.70 524.17 57.96 o 6 8 2 184.21 161.88 47.40 o 8 8 2 802.56 747.61 109.91 o 10 8 2 975.43 1032.01 83.04 o -5 9 2 970.00 1008.22 94.90 o -3 9 2 381.14 405.61 114.09 o -1 9 2 1385.72 1381.39 88.38 o 1 9 2 895.25 1148.42 127.46 o 3 9 2 429.84 558.02 77.55 o 5 9 2 295.86 229.82 88.91 o -21 1 3 149.65 277.54 66.44 o -19 1 3 269.89 255.04 49.35 o -17 1 3 70.33 160.72 41.77 o -15 1 3 1375.63 1401.69 44.77 o -13 1 3 239.67 288.41 26.50 o -11 1 3 20.72 10.64 21.39 o -9 1 3 113.61 81.85 18.66 o -7 1 3 12855.75 12785.22 99.78 o -5 1 3 295.55 261.78 16.64 o -3 1 3 9678.42 9413.67 93.42 o -1 1 3 8287.59 8603.50 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